Gaussian 09 GINC-KIMIK2035 CBGUSER 000213372 EM64L-G09RevD.01 17-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 222.1772999999999 0 1 AuxInfo=1/0/N:12,13,9,10,18,16,17,5,4,14,15,8,3,7,6,11,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,16.3/rA:45ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s3;s1s4;s5;s2;s2;s8;s9;s10;s11;s11;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11478.inp" -scrdir="/scratch/" chk=000213372.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 000213372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 7 3 9 10 6 19 20 5 7 21 22 8 23 24 25 26 27 28 11 29 30 12 31 32 13 33 34 14 15 35 36 37 38 39 40 16 41 17 42 18 43 18 44 45 1.4494 1.4485 1.4956 1.5003 1.4914 1.5379 1.111 1.1114 1.5307 1.5295 1.1087 1.1086 1.537 1.1081 1.108 1.1023 1.1023 1.1032 1.1033 1.5048 1.1091 1.1091 1.5295 1.1132 1.1118 1.5313 1.1134 1.1135 1.4036 1.4036 1.0946 1.0955 1.0984 1.0953 1.0958 1.0953 1.3973 1.0879 1.3973 1.0879 1.3985 1.0887 1.3985 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 6 3 3 9 2 2 2 6 6 19 5 5 5 7 7 21 4 4 4 8 8 23 1 1 1 3 3 25 1 1 1 4 4 27 5 5 5 11 11 29 2 2 2 12 12 31 2 2 2 13 13 33 8 8 14 9 9 9 35 35 36 10 10 10 38 38 39 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 10 10 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 3 25 26 25 26 26 4 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 15 15 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 17 42 42 18 43 43 18 44 44 17 45 45 113.5081 111.3358 112.2047 113.1125 107.3474 114.1669 110.9838 109.7158 108.9117 105.6396 111.1946 110.9548 110.9579 109.225 109.2418 105.0718 111.2619 110.2567 110.2602 109.5449 109.5497 105.8205 102.8617 109.1678 109.9629 112.7836 112.0644 109.7661 103.395 109.1223 109.1225 112.5539 112.5445 109.8406 110.6788 109.975 109.9797 110.4899 110.5002 105.0789 110.1246 108.1383 112.712 109.1186 110.0622 106.5513 116.3053 107.1761 107.243 109.8622 109.7159 106.0172 120.2487 120.2541 119.4959 110.9721 111.9659 110.9427 107.8185 107.8693 107.079 110.9564 111.699 111.9572 107.32 107.3119 107.3503 120.1359 119.9866 119.8774 120.1356 119.9889 119.8755 120.2433 119.8289 119.9277 120.2435 119.8287 119.9278 119.7454 120.1266 120.128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 29 29 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 8 8 15 15 8 8 14 14 11 11 41 41 11 11 42 42 14 14 43 43 15 15 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 7 7 7 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 25 26 4 27 28 6 19 20 6 19 20 12 31 32 12 31 32 13 33 34 13 33 34 1 25 26 1 25 26 1 25 26 8 23 24 8 23 24 8 23 24 1 27 28 1 27 28 1 27 28 11 29 30 11 29 30 11 29 30 14 15 14 15 14 15 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 16 41 16 41 17 42 17 42 18 43 18 43 18 44 18 44 17 45 17 45 16 45 16 45 175.6757 -64.3309 56.1453 179.9566 59.9651 -60.0627 -89.3442 32.496 151.7428 142.7318 -95.428 23.8188 161.0923 41.942 -75.5797 -71.4744 169.3753 51.8536 62.6589 -60.6736 -174.1475 -64.3172 172.3502 58.8763 174.5698 57.1058 -67.3686 49.9897 -67.4742 168.0514 -65.1919 177.3441 52.8697 -179.9112 -58.1586 58.3279 -58.1299 63.6226 -179.8909 58.2839 -179.9635 -63.477 -179.9175 -62.3019 62.4712 57.2997 174.9153 -60.3116 -57.1193 60.4963 -174.7306 -179.9218 57.7147 -57.5421 57.9126 -64.4509 -179.7077 -57.7486 179.8879 64.631 -89.6387 89.9499 32.4236 -147.9878 148.2861 -32.1253 -168.5306 70.941 -48.626 -49.9801 -170.5084 69.9245 66.6082 -53.9202 -173.4872 179.77 60.0664 -60.3637 -58.3029 -178.0065 61.5634 57.8715 -61.832 177.7379 179.7916 -0.1624 0.1999 -179.7541 -179.7926 0.1634 -0.201 179.7551 -0.0717 179.9154 179.8824 -0.1305 0.0738 -179.9129 -179.8823 0.131 -0.0567 179.9338 179.9562 -0.0533 0.0557 -179.9348 -179.9577 0.0518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65439 LenC2= 10014 LenP2D= 31004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.06D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00281 0.00330 0.00343 0.00365 0.00372 0.00409 0.00453 0.00490 0.00749 0.01050 0.01381 0.01507 0.01697 0.02050 0.02079 0.02087 0.02105 0.02109 0.02114 0.02117 0.02120 0.03544 0.03643 0.03713 0.04140 0.04232 0.04751 0.04785 0.04827 0.05259 0.05299 0.05358 0.05434 0.05449 0.05479 0.05569 0.05591 0.05650 0.05750 0.05884 0.06215 0.08231 0.08305 0.09015 0.09192 0.09414 0.09808 0.10970 0.11148 0.12185 0.12294 0.12649 0.12857 0.12975 0.13240 0.13577 0.13781 0.15501 0.15946 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16032 0.16124 0.18612 0.19633 0.20254 0.21817 0.21913 0.21968 0.22001 0.22025 0.22036 0.22849 0.23470 0.23908 0.23992 0.25450 0.27187 0.28125 0.28900 0.29216 0.29393 0.29466 0.30101 0.31768 0.32145 0.32239 0.32317 0.32346 0.32465 0.32557 0.32692 0.32703 0.32743 0.32754 0.32801 0.32806 0.32948 0.33301 0.33330 0.33426 0.33491 0.33615 0.33899 0.34169 0.34207 0.34236 0.34291 0.34514 0.34968 0.35012 0.35058 0.35085 0.35191 0.35665 0.38419 0.41241 0.41688 0.41749 0.45198 0.45727 0.45883 0.47315 RFO step: Lambda=-8.83761005D-08. 1 2 3 0.00233171 0.00000320 0.00000000 0.00000183 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 R42 R43 R44 R45 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 A79 A80 A81 A82 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 2.77472 2.77191 2.80498 2.80687 2.80538 2.90458 2.10737 2.08859 2.91922 2.89477 2.09296 2.09286 2.93751 2.09557 2.09548 2.10350 2.09981 2.10639 2.10591 2.87552 2.09355 2.09336 2.91022 2.09078 2.11638 2.93737 2.09146 2.08994 2.68201 2.68187 2.08938 2.08814 2.08714 2.09013 2.08863 2.08909 2.67065 2.07409 2.67095 2.07406 2.67266 2.07151 2.67261 2.07154 2.07089 1.96624 1.96596 1.99079 2.01053 1.93944 1.97175 1.90806 1.89375 1.88611 1.86132 1.96202 1.92167 1.92200 1.89611 1.89642 1.86266 1.96239 1.91994 1.92026 1.90078 1.90130 1.85596 1.86802 1.92121 1.93349 1.93813 1.91920 1.88434 1.88221 1.91889 1.91957 1.93177 1.93146 1.88027 1.96257 1.89344 1.89497 1.92285 1.92280 1.86424 1.97993 1.87028 1.95424 1.89367 1.90899 1.85088 2.03009 1.87168 1.89002 1.90545 1.90641 1.85198 2.10835 2.11005 2.06417 1.92189 1.95721 1.92416 1.87494 1.89544 1.88842 1.92283 1.94793 1.94130 1.88035 1.88335 1.88571 2.11191 2.08240 2.08887 2.11178 2.08216 2.08923 2.09669 2.09271 2.09378 2.09672 2.09248 2.09397 2.08510 2.09918 2.09890 3.13097 -1.04408 1.03873 -3.12929 1.04616 -1.02152 -1.48228 0.65101 2.72059 2.46667 -1.68322 0.38636 2.88203 0.79244 -1.23009 -1.07647 3.11713 1.09460 1.19831 -0.93950 -2.93118 -1.11482 3.03055 1.03887 3.07929 0.98194 -1.10252 0.90137 -1.19598 3.00275 -1.11050 3.07534 0.99089 -3.13162 -1.00999 1.02903 -1.01499 1.10665 -3.13752 1.03429 -3.12726 -1.08824 -3.13294 -1.03329 1.04994 1.01905 3.11870 -1.08125 -1.00111 1.09854 -3.10141 3.13859 1.00741 -1.01240 1.00607 -1.12511 3.13826 -1.01130 3.14070 1.12089 -1.53330 1.56979 0.58113 -2.59896 2.63354 -0.54655 -3.02370 1.17275 -0.93259 -0.94750 -3.03423 1.14362 1.06411 -1.02262 -3.12796 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0.00006 -0.00001 -0.00006 -0.00004 0.00003 0.00002 0.00000 -0.00002 0.00008 0.00003 -0.00005 -0.00005 0.00008 -0.00008 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00043 0.00036 0.00047 -0.00015 -0.00011 -0.00021 -0.00062 -0.00062 -0.00064 -0.00059 -0.00059 -0.00061 0.00048 0.00040 0.00041 0.00044 0.00036 0.00037 0.00010 0.00004 0.00010 0.00021 0.00015 0.00021 -0.00002 -0.00001 -0.00008 -0.00004 -0.00003 -0.00010 0.00007 0.00008 0.00001 -0.00014 -0.00014 -0.00018 -0.00013 -0.00013 -0.00017 -0.00017 -0.00017 -0.00021 -0.00027 -0.00029 -0.00023 -0.00028 -0.00030 -0.00024 -0.00022 -0.00023 -0.00018 -0.00045 -0.00046 -0.00039 -0.00043 -0.00045 -0.00037 -0.00041 -0.00043 -0.00036 0.00048 0.00048 0.00050 0.00050 0.00042 0.00042 0.00004 0.00002 0.00004 0.00013 0.00010 0.00013 0.00010 0.00007 0.00010 -0.00005 -0.00008 0.00001 -0.00002 -0.00005 0.00004 -0.00006 -0.00009 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00001 -0.00006 -0.00001 -0.00006 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 -0.00005 -0.00006 0.00008 0.00012 0.00012 0.00000 -0.00006 0.00000 -0.00011 0.00008 0.00002 0.00001 -0.00011 0.00001 0.00005 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00008 -0.00001 0.00001 -0.00011 -0.00001 -0.00003 0.00002 -0.00006 -0.00001 0.00002 0.00005 0.00003 0.00004 0.00003 -0.00006 0.00003 0.00002 0.00002 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00020 0.00005 0.00018 0.00012 -0.00024 -0.00016 0.00018 -0.00004 0.00019 0.00010 -0.00002 0.00004 0.00007 -0.00012 0.00001 0.00002 0.00003 -0.00007 0.00010 -0.00004 -0.00001 -0.00002 0.00014 0.00011 -0.00002 -0.00016 -0.00004 -0.00003 -0.00004 0.00003 -0.00002 0.00009 -0.00001 -0.00005 0.00003 0.00001 0.00009 -0.00013 -0.00008 0.00009 -0.00009 -0.00022 -0.00004 0.00012 0.00016 0.00009 -0.00005 -0.00005 -0.00006 0.00006 0.00005 0.00005 -0.00010 0.00009 0.00002 0.00006 0.00002 -0.00011 0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00154 0.00149 0.00151 0.00001 -0.00009 -0.00004 0.00030 -0.00005 0.00010 -0.00011 -0.00046 -0.00032 -0.00026 -0.00020 -0.00015 0.00018 0.00024 0.00029 0.00029 0.00028 0.00027 -0.00010 -0.00011 -0.00011 0.00051 0.00038 0.00055 0.00091 0.00078 0.00095 0.00071 0.00059 0.00075 -0.00048 -0.00056 -0.00057 -0.00063 -0.00070 -0.00071 -0.00053 -0.00061 -0.00062 -0.00086 -0.00080 -0.00081 -0.00081 -0.00074 -0.00076 -0.00078 -0.00071 -0.00072 -0.00096 -0.00083 -0.00098 -0.00087 -0.00073 -0.00089 -0.00081 -0.00068 -0.00084 0.00339 0.00345 0.00334 0.00339 0.00331 0.00337 0.00073 0.00067 0.00065 0.00047 0.00041 0.00040 0.00073 0.00066 0.00065 -0.00028 -0.00026 -0.00024 -0.00032 -0.00031 -0.00029 -0.00020 -0.00019 -0.00017 0.00008 -0.00004 0.00002 -0.00010 -0.00004 -0.00004 0.00001 0.00001 -0.00004 -0.00002 0.00007 0.00010 -0.00002 -0.00005 -0.00002 -0.00006 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00008 -0.00008 0.00004 0.00011 0.00008 0.00005 -0.00006 0.00001 -0.00012 0.00008 0.00003 0.00002 -0.00012 0.00001 0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00010 0.00000 0.00002 -0.00010 -0.00001 0.00000 0.00003 -0.00006 -0.00001 0.00003 0.00006 0.00000 0.00004 0.00003 -0.00004 0.00002 0.00005 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00007 0.00021 0.00017 -0.00021 -0.00015 0.00026 -0.00007 0.00016 0.00003 0.00000 0.00004 0.00011 -0.00013 0.00000 -0.00002 0.00008 -0.00011 0.00010 -0.00005 0.00000 -0.00004 0.00004 0.00016 -0.00002 -0.00020 -0.00003 0.00004 -0.00009 0.00005 -0.00001 0.00007 -0.00004 0.00002 0.00001 0.00002 0.00013 -0.00011 -0.00005 0.00000 -0.00005 -0.00019 -0.00007 0.00015 0.00010 0.00007 -0.00006 -0.00005 -0.00004 0.00012 0.00004 -0.00001 -0.00014 0.00011 0.00003 0.00006 -0.00001 -0.00002 0.00005 -0.00008 0.00001 0.00005 -0.00009 -0.00001 0.00003 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00197 0.00185 0.00199 -0.00014 -0.00020 -0.00024 -0.00032 -0.00067 -0.00055 -0.00070 -0.00106 -0.00093 0.00022 0.00020 0.00026 0.00062 0.00060 0.00066 0.00039 0.00032 0.00038 0.00011 0.00004 0.00010 0.00049 0.00038 0.00047 0.00087 0.00076 0.00085 0.00078 0.00067 0.00076 -0.00063 -0.00070 -0.00075 -0.00076 -0.00084 -0.00089 -0.00070 -0.00078 -0.00082 -0.00113 -0.00108 -0.00104 -0.00109 -0.00104 -0.00100 -0.00099 -0.00095 -0.00090 -0.00141 -0.00129 -0.00137 -0.00130 -0.00118 -0.00126 -0.00123 -0.00111 -0.00119 0.00388 0.00393 0.00383 0.00389 0.00374 0.00379 0.00078 0.00068 0.00070 0.00061 0.00051 0.00052 0.00083 0.00073 0.00075 -0.00033 -0.00034 -0.00024 -0.00034 -0.00036 -0.00025 -0.00026 -0.00028 -0.00017 0.00010 0.00000 0.00004 -0.00005 -0.00005 -0.00009 0.00000 -0.00004 -0.00005 -0.00003 0.00005 0.00006 -0.00003 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00004 0.00004 0.00006 2.77464 2.77183 2.80503 2.80698 2.80545 2.90463 2.10732 2.08860 2.91910 2.89485 2.09298 2.09288 2.93739 2.09558 2.09552 2.10352 2.09978 2.10637 2.10591 2.87553 2.09360 2.09336 2.91012 2.09078 2.11640 2.93727 2.09145 2.08994 2.68203 2.68180 2.08937 2.08817 2.08719 2.09013 2.08867 2.08912 2.67061 2.07411 2.67100 2.07407 2.67269 2.07152 2.67259 2.07154 2.07090 1.96618 1.96588 1.99100 2.01070 1.93923 1.97161 1.90832 1.89368 1.88627 1.86136 1.96202 1.92171 1.92211 1.89598 1.89642 1.86264 1.96248 1.91983 1.92036 1.90074 1.90130 1.85592 1.86807 1.92137 1.93347 1.93793 1.91917 1.88438 1.88212 1.91894 1.91956 1.93184 1.93143 1.88028 1.96257 1.89346 1.89510 1.92274 1.92276 1.86424 1.97988 1.87009 1.95417 1.89382 1.90909 1.85095 2.03003 1.87163 1.88998 1.90556 1.90645 1.85197 2.10821 2.11016 2.06420 1.92195 1.95720 1.92414 1.87499 1.89535 1.88843 1.92289 1.94784 1.94130 1.88037 1.88340 1.88568 2.11190 2.08241 2.08886 2.11176 2.08217 2.08924 2.09668 2.09272 2.09378 2.09672 2.09247 2.09399 2.08511 2.09916 2.09890 3.13294 -1.04223 1.04072 -3.12943 1.04596 -1.02177 -1.48260 0.65034 2.72005 2.46597 -1.68428 0.38543 2.88225 0.79263 -1.22983 -1.07584 3.11773 1.09526 1.19871 -0.93917 -2.93080 -1.11471 3.03060 1.03897 3.07977 0.98231 -1.10205 0.90224 -1.19523 3.00360 -1.10972 3.07601 0.99165 -3.13225 -1.01069 1.02828 -1.01575 1.10581 -3.13840 1.03359 -3.12803 -1.08906 -3.13408 -1.03438 1.04890 1.01796 3.11766 -1.08225 -1.00211 1.09759 -3.10231 3.13719 1.00612 -1.01378 1.00477 -1.12629 3.13700 -1.01253 3.13959 1.11969 -1.52942 1.57372 0.58496 -2.59508 2.63728 -0.54276 -3.02292 1.17344 -0.93189 -0.94689 -3.03372 1.14414 1.06494 -1.02189 -3.12721 -3.10484 1.09020 -1.01714 -0.98484 -3.07298 1.10287 1.03323 -1.05491 3.12094 3.10128 -0.04595 -0.00286 3.13310 -3.10133 0.04606 0.00277 -3.13304 0.00057 3.13723 -3.13537 0.00128 -0.00039 -3.13684 3.13539 -0.00106 0.00187 3.13802 -3.13478 0.00138 -0.00196 -3.13812 3.13449 -0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.009550 0.002332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.956025e-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 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 7 3 9 10 6 19 20 5 7 21 22 8 23 24 25 26 27 28 11 29 30 12 31 32 13 33 34 14 15 35 36 37 38 39 40 16 41 17 42 18 43 18 44 45 1.4683 1.4668 1.4843 1.4853 1.4845 1.537 1.1152 1.1052 1.5448 1.5318 1.1075 1.1075 1.5545 1.1089 1.1089 1.1131 1.1112 1.1147 1.1144 1.5217 1.1079 1.1078 1.54 1.1064 1.1199 1.5544 1.1068 1.1059 1.4193 1.4192 1.1057 1.105 1.1045 1.106 1.1053 1.1055 1.4132 1.0976 1.4134 1.0975 1.4143 1.0962 1.4143 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A79 A80 A81 A82 6 3 3 9 2 2 2 6 6 19 5 5 5 7 7 21 4 4 4 8 8 23 1 1 1 3 3 25 1 1 1 4 4 27 5 5 5 11 11 29 2 2 2 12 12 31 2 2 2 13 13 33 8 8 14 9 9 9 35 35 36 10 10 10 38 38 39 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 10 10 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 3 25 26 25 26 26 4 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 15 15 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 17 42 42 18 43 43 18 44 44 17 45 45 112.6575 112.641 114.0641 115.1949 111.1219 112.9732 109.3236 108.5039 108.0659 106.646 112.4155 110.1036 110.1225 108.6389 108.6571 106.7226 112.4369 110.0044 110.0226 108.9068 108.9365 106.3385 107.0299 110.0773 110.781 111.0465 109.9618 107.9647 107.8426 109.9445 109.9831 110.6823 110.6648 107.7313 112.4468 108.4861 108.5735 110.1712 110.1685 106.8129 113.4416 107.159 111.9696 108.4995 109.3771 106.0474 116.3156 107.2396 108.2904 109.174 109.229 106.1104 120.7996 120.8968 118.2681 110.1162 112.1398 110.2462 107.4264 108.6006 108.1986 110.1702 111.6079 111.2284 107.7358 107.9079 108.0435 121.0034 119.3125 119.6834 120.9961 119.2992 119.7039 120.1312 119.9032 119.965 120.1335 119.8901 119.9758 119.4675 120.274 120.2578 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 29 29 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 8 8 15 15 8 8 14 14 11 11 41 41 11 11 42 42 14 14 43 43 15 15 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 7 7 7 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 25 26 4 27 28 6 19 20 6 19 20 12 31 32 12 31 32 13 33 34 13 33 34 1 25 26 1 25 26 1 25 26 8 23 24 8 23 24 8 23 24 1 27 28 1 27 28 1 27 28 11 29 30 11 29 30 11 29 30 14 15 14 15 14 15 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 16 41 16 41 17 42 17 42 18 43 18 43 18 44 18 44 17 45 17 45 16 45 16 179.3915 -59.8215 59.515 -179.2949 59.9407 -58.5291 -84.9284 37.3003 155.8786 141.3297 -96.4416 22.1367 165.128 45.4033 -70.479 -61.6771 178.5983 62.716 68.6584 -53.8292 -167.9441 -63.8745 173.6379 59.523 176.4301 56.2608 -63.1696 51.6445 -68.5248 172.0449 -63.6268 176.2039 56.7736 -179.4289 -57.8679 58.9593 -58.1547 63.4063 -179.7665 59.2604 -179.1786 -62.3514 -179.5045 -59.2032 60.1574 58.3872 178.6885 -61.9509 -57.3596 62.9417 -177.6977 179.8282 57.7205 -58.0065 57.6436 -64.464 179.8089 -57.9433 179.9491 64.222 -87.8517 89.9424 33.2962 -148.9097 150.8906 -31.3153 -173.2453 67.1939 -53.4332 -54.2877 -173.8485 65.5244 60.969 -58.5918 -179.2189 -177.8758 62.4835 -58.2644 -56.4074 -176.0481 63.204 59.2148 -60.4259 178.8262 177.6846 -2.6326 -0.1662 179.5166 -177.69 2.644 0.1587 -179.5073 0.0356 179.7517 -179.646 0.0701 -0.0205 -179.7246 179.6442 -0.06 0.1059 179.7956 -179.6099 0.0797 -0.1134 -179.8031 179.5905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:12,13,9,10,18,16,17,5,4,14,15,8,3,7,6,11,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,16.3/rA:45ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s3;s1s4;s5;s2;s2;s8;s9;s10;s11;s11;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.656584 0.000000 2.336278 1.495600 0.000000 2.337483 5.993977 4.642933 0.000000 3.727300 7.335845 6.061920 1.530665 0.000000 1.449372 2.444097 1.537912 3.688359 4.933411 0.000000 1.448460 4.854583 3.687572 1.529489 2.524893 2.423529 0.000000 4.868204 8.524564 7.153656 2.532087 1.536972 6.207429 3.891680 0.000000 4.348390 1.500273 2.473940 6.598371 7.906326 3.211045 5.479261 9.084703 0.000000 4.756528 1.491413 2.479327 7.051690 8.441687 3.691467 6.022358 9.550806 2.496349 0.000000 6.176448 9.816044 8.499858 3.862062 2.502001 7.430332 5.026892 1.504762 10.357162 10.885643 0.000000 5.608421 2.483801 3.794336 7.845319 9.055199 4.307850 6.586781 10.329027 1.529514 3.084568 11.525364 0.000000 5.341143 2.567768 3.088245 7.528526 9.011041 4.572692 6.739681 9.947248 3.123832 1.531320 11.366398 3.915622 0.000000 6.923886 10.511857 9.212863 4.682723 3.332187 8.125831 5.745969 2.522350 11.197334 11.496490 1.403577 12.327607 12.038987 0.000000 6.925138 10.509901 9.242870 4.683831 3.335082 8.127977 5.749455 2.522400 10.880880 11.681206 1.403557 12.009447 12.160897 2.424851 0.000000 8.207145 11.767585 10.508953 5.986286 4.553476 9.354388 6.958160 3.806417 12.422726 12.786236 2.427251 13.498367 13.379839 1.397253 2.796163 0.000000 8.208224 11.765870 10.535234 5.987174 4.555612 9.356274 6.961059 3.806465 12.138961 12.952212 2.427249 13.209151 13.489407 2.796158 1.397276 2.419186 0.000000 8.782816 12.350319 11.116373 6.545492 5.059415 9.916128 7.495999 4.311085 12.860944 13.467535 2.806329 13.912577 14.058126 2.424178 2.424183 1.398525 1.398505 0.000000 2.487339 2.198072 1.110962 4.595253 6.074066 2.179952 3.897509 7.020288 2.611947 3.085329 8.423555 4.115595 3.212020 9.258858 9.087088 10.575754 10.426081 11.109275 0.000000 2.605221 2.159310 1.111432 4.714569 6.152137 2.169895 3.939806 7.142393 3.396380 2.529786 8.516442 4.628336 2.984333 9.109778 9.397281 10.438900 10.690162 11.166581 1.770667 0.000000 2.541826 6.053015 4.629440 1.108661 2.187660 3.918766 2.164526 2.780352 6.839825 6.916335 4.177047 8.140641 7.296034 4.786259 5.212672 6.160539 6.496632 6.902859 4.617165 4.440343 0.000000 2.540522 6.047420 4.670278 1.108596 2.187650 3.917398 2.164695 2.781591 6.455354 7.135220 4.177065 7.783845 7.440718 5.212755 4.785554 6.496209 6.159520 6.901982 4.361462 4.854364 1.759914 0.000000 4.058997 7.526866 6.324828 2.178348 1.108066 5.113049 2.763601 2.174765 8.237615 8.574585 2.731199 9.296199 9.270538 3.098473 3.730608 4.259923 4.738561 4.960614 6.519510 6.325743 2.556563 3.105589 0.000000 4.058949 7.523401 6.355711 2.178368 1.108034 5.113183 2.764988 2.174802 7.920925 8.753776 2.729956 8.985327 9.385898 3.725200 3.101763 4.733629 4.261598 4.958659 6.340696 6.624821 3.105623 2.555650 1.767764 0.000000 2.089258 2.703071 2.212091 4.051973 5.152179 1.102341 2.712542 6.486754 2.967206 4.146540 7.624800 3.920529 5.060733 8.422004 8.150353 9.582366 9.345099 10.004682 2.604985 3.111123 4.535744 4.154506 5.409111 5.093651 0.000000 2.099168 2.776531 2.203114 4.031958 5.107259 1.102254 2.661007 6.459442 3.793436 3.824669 7.582521 4.626946 4.937548 8.110925 8.367313 9.296201 9.520232 9.945307 3.105077 2.489701 4.172218 4.519564 5.045744 5.339197 1.803314 0.000000 2.088528 5.036770 4.059739 2.202426 2.828974 2.677402 1.103180 4.251605 5.398198 6.360645 5.226035 6.391985 7.140940 6.067556 5.700471 7.167948 6.860764 7.520776 4.207639 4.563310 3.103240 2.540888 3.164934 2.614990 2.496118 3.009043 0.000000 2.088645 5.042097 4.009612 2.202426 2.830249 2.678233 1.103331 4.251472 5.862458 6.105770 5.227281 6.831689 6.983974 5.697047 6.073999 6.858849 7.174324 7.523376 4.476821 4.105926 2.539427 3.103299 2.614909 3.169103 3.102536 2.439936 1.805705 0.000000 4.977398 8.578046 7.155847 2.763768 2.181074 6.356588 4.186791 1.109112 9.273662 9.463702 2.159363 10.567557 9.785023 2.680143 3.383233 4.050230 4.545064 4.813961 7.045454 6.975083 2.549186 3.099948 2.542914 3.095539 6.808862 6.557016 4.785201 4.439423 0.000000 4.975915 8.573548 7.181409 2.762459 2.181109 6.355490 4.186885 1.109079 8.993194 9.624091 2.159467 10.295005 9.892001 3.384301 2.679096 4.545922 4.049638 4.814150 6.879077 7.244601 3.095863 2.549161 3.095532 2.544235 6.561056 6.783610 4.441620 4.785083 1.760739 0.000000 3.869322 2.128337 2.565964 5.966501 7.195253 2.849892 4.850046 8.387270 1.113180 3.430586 9.609163 2.166538 4.049911 10.519033 10.033605 11.706368 11.273248 12.055923 2.542181 3.650251 6.363240 5.762606 7.594275 7.097440 2.292990 3.592809 4.601157 5.350752 8.685319 8.254830 0.000000 4.839654 2.185127 2.898259 7.026119 8.407261 3.926155 6.083779 9.462622 1.111750 2.742353 10.798362 2.177623 2.779185 11.694981 11.307770 12.956800 12.609252 13.382345 2.665192 3.697938 7.205901 6.740497 8.836419 8.460299 3.773984 4.636576 6.054990 6.580287 9.609211 9.264202 1.783330 0.000000 4.717216 2.108257 2.701169 6.907125 8.251790 3.737677 5.902133 9.351730 3.427680 1.113409 10.658683 3.988013 2.177886 11.145104 11.557217 12.429486 12.799486 13.205482 3.508635 2.352623 6.649084 7.139222 8.263266 8.665174 4.406246 3.608431 6.384451 5.814392 9.174679 9.535293 4.227432 3.788215 0.000000 5.654041 2.109186 3.416755 7.974520 9.314996 4.444528 6.838732 10.493308 2.707013 1.113477 11.788610 2.694763 2.176055 12.391989 12.548981 13.650654 13.793024 14.310125 4.031325 3.590807 7.904309 8.079287 9.408238 9.557432 4.725179 4.472110 7.072665 6.865234 10.452831 10.585284 3.746938 3.017344 1.778672 0.000000 6.213702 3.434030 4.590017 8.345966 9.503342 4.992936 7.115881 10.764315 2.176256 4.111616 11.925200 1.094627 4.759323 12.806138 12.293519 13.942944 13.474790 14.258114 4.733475 5.516184 8.745372 8.190058 9.816168 9.323945 4.414487 5.413122 6.777146 7.454138 11.089237 10.656555 2.448190 2.567102 5.058881 3.725425 0.000000 6.331021 2.848031 4.281993 8.630051 9.896655 5.031450 7.401348 11.143565 2.189306 2.885152 12.380970 1.095504 3.580384 13.142386 12.929272 14.342655 14.148120 14.816838 4.629163 4.934188 8.819990 8.584824 10.107176 9.902957 4.816432 5.270707 7.311560 7.592036 11.304306 11.121470 3.090996 2.501721 3.811797 2.187088 1.769812 0.000000 5.550988 2.659284 3.955406 7.738419 8.843863 4.149795 6.362563 10.205112 2.178749 3.362676 11.322061 1.098419 4.510895 12.047610 11.822676 13.169175 12.964229 13.600850 4.504995 4.754160 8.066216 7.816058 8.971001 8.747293 3.729189 4.237197 6.134836 6.457767 10.467928 10.276624 2.578174 3.094801 4.030398 2.916671 1.772741 1.764500 0.000000 6.282250 3.499411 4.069700 8.427969 9.905903 5.523777 7.665720 10.811680 4.099653 2.178180 12.234128 4.659877 1.095325 12.841726 13.086385 14.189768 14.411071 14.927661 4.257807 3.787024 8.106462 8.385274 10.111771 10.338148 6.068908 5.765352 8.127131 7.829376 10.575678 10.789495 5.085505 3.751394 2.512669 2.507719 5.512172 4.111058 5.212886 0.000000 5.740129 2.865683 3.502329 7.929793 9.416842 4.957654 7.143162 10.345822 2.855506 2.187833 11.769933 3.585400 1.095820 12.542529 12.464122 13.876263 13.805624 14.466992 3.380095 3.682661 7.806441 7.714231 9.771100 9.697818 5.243266 5.475059 7.413000 7.509305 10.264396 10.192947 3.784803 2.181300 3.102017 2.544341 4.236541 3.227894 4.400060 1.765000 0.000000 4.835105 2.871495 2.821937 6.871051 8.382071 4.348225 6.267168 9.201603 3.547442 2.190618 10.653625 4.634498 1.095267 11.328403 11.479840 12.692872 12.827922 13.390789 2.748097 2.507672 6.549003 6.738030 8.690006 8.834304 4.968204 4.808539 6.772810 6.577550 8.975630 9.112746 4.264667 3.161184 2.548298 3.102366 5.443084 4.485661 5.205576 1.764463 1.765297 0.000000 6.681415 10.193383 8.887678 4.557086 3.404740 7.869043 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10.914651 2.184130 2.889620 11.808027 11.411347 13.039260 12.680358 13.447628 2.592590 3.675436 7.395506 6.888122 8.824494 8.411639 3.663464 4.548002 5.942884 6.521935 9.810365 9.444004 1.778605 0.000000 4.742283 2.098247 2.666254 7.035194 8.377623 3.748242 5.954912 9.539817 3.424156 1.106752 10.855765 4.016957 2.184275 11.350863 11.760941 12.628771 12.999767 13.405627 3.460226 2.275981 6.827531 7.281098 8.378682 8.758545 4.420213 3.603513 6.435382 5.899831 9.375730 9.721363 4.191702 3.840217 0.000000 5.717009 2.111280 3.414899 8.117500 9.417412 4.466341 6.882196 10.681842 2.747428 1.105950 11.959174 2.706967 2.184394 12.539524 12.733344 13.772891 13.950254 14.440506 4.049692 3.550515 8.102251 8.280710 9.460409 9.621961 4.748168 4.419384 7.109865 6.889287 10.658670 10.806522 3.737071 3.189596 1.768425 0.000000 6.379403 3.471436 4.625904 8.561454 9.651171 5.110843 7.237479 11.003586 2.182972 4.105985 12.129522 1.105653 4.671770 12.968004 12.512032 14.066109 13.645924 14.387516 4.753229 5.526546 9.010812 8.482924 9.894409 9.427573 4.535547 5.471548 6.883249 7.526549 11.346494 10.944408 2.462933 2.526288 5.088509 3.760523 0.000000 6.474457 2.883113 4.303632 8.840042 10.057566 5.143124 7.523825 11.387645 2.208016 2.862991 12.602655 1.104995 3.425792 13.336035 13.162809 14.506065 14.346741 14.985250 4.622624 4.922200 9.081634 8.853004 10.215707 10.023112 4.932901 5.334929 7.424770 7.691896 11.565399 11.399040 3.099764 2.540966 3.842945 2.231405 1.781925 0.000000 5.784011 2.750276 4.052967 8.003090 9.044063 4.349995 6.560318 10.477448 2.183743 3.362023 11.564608 1.104466 4.461635 12.238696 12.088922 13.322797 13.185172 13.771308 4.594145 4.815761 8.360769 8.152702 9.099833 8.921187 3.937688 4.363131 6.335190 6.599580 10.741573 10.593646 2.538025 3.104976 4.090542 2.876997 1.794807 1.789740 0.000000 6.425038 3.512558 4.140982 8.724657 10.193794 5.601497 7.819075 11.212699 4.155284 2.196606 12.631991 4.604346 1.106050 13.260375 13.472913 14.596122 14.790177 15.319240 4.334523 3.853838 8.496981 8.709499 10.378629 10.557908 6.131243 5.806470 8.245327 8.005259 11.026343 11.199997 5.170271 3.918523 2.501262 2.519638 5.453731 3.986416 5.158439 0.000000 5.986580 2.902597 3.649893 8.330874 9.786403 5.102413 7.371472 10.849776 2.922414 2.214277 12.254490 3.459319 1.105256 13.035603 12.934171 14.347045 14.254882 14.921108 3.552783 3.833599 8.313429 8.166166 10.099698 9.984409 5.353376 5.564369 7.586455 7.735022 10.826780 10.723479 3.925405 2.362807 3.114023 2.548681 4.093774 2.980654 4.294669 1.785983 0.000000 5.015764 2.866489 2.915412 7.231849 8.743485 4.445621 6.468613 9.679303 3.540984 2.209672 11.133152 4.549529 1.105500 11.852409 11.929497 13.208934 13.278509 13.876518 2.805981 2.652652 7.029985 7.098634 9.051037 9.107868 5.024486 4.908203 6.912833 6.828313 9.519716 9.578395 4.328228 3.158424 2.560730 3.111499 5.329436 4.324177 5.179513 1.788136 1.789033 0.000000 6.826862 10.390557 9.143597 4.625929 3.455287 7.974497 5.668761 2.758518 11.156391 11.320494 2.178109 12.323573 12.068524 1.097560 3.432307 2.176731 3.917014 3.442320 9.331839 8.992739 4.490326 5.286312 3.016400 4.101355 8.339904 7.859761 6.118647 5.444603 2.512889 3.746412 10.523999 11.644242 10.847344 12.131531 12.870637 13.094453 12.038067 12.790749 12.706377 11.444525 0.000000 6.867292 10.424853 9.198464 4.657107 3.490087 8.038018 5.725001 2.760238 10.639877 11.669260 2.177888 11.841758 12.228786 3.432218 1.097548 3.917116 2.177085 3.442567 8.981928 9.480757 5.296362 4.517639 4.137240 3.070972 7.934479 8.413433 5.516158 6.185083 3.737162 2.499297 9.749604 10.916794 11.599464 12.485937 12.039644 12.778293 11.765305 13.180379 12.520214 11.586193 4.340696 0.000000 9.048012 12.554382 11.384862 6.830035 5.427705 10.098802 7.749775 4.734331 13.227462 13.561683 3.454725 14.298500 14.399645 2.177974 3.915765 1.096196 3.437917 2.179596 11.593214 11.323295 6.884472 7.430558 4.960610 5.689019 10.313341 9.931776 7.972502 7.470118 4.808272 5.554452 12.505052 13.774813 13.112504 14.305315 14.771447 15.137228 13.927281 15.149310 15.001288 13.826859 2.503262 5.013284 0.000000 9.078936 12.583214 11.429398 6.851495 5.450218 10.149481 7.791408 4.735469 12.794684 13.854897 3.454637 13.885289 14.534759 3.915663 2.177987 3.438006 1.096209 2.179699 11.313454 11.715457 7.436257 6.904433 5.713060 4.996847 9.988328 10.376399 7.519827 8.026881 5.548150 4.801456 11.860292 13.165223 13.742348 14.607858 14.052815 14.864664 13.692354 15.480461 14.844107 13.944832 5.013193 2.503544 4.346201 0.000000 9.998894 13.529978 12.384582 7.718706 6.201657 11.041053 8.631760 5.471160 13.958636 14.700895 3.950121 15.005758 15.507544 3.444606 3.444645 2.182639 2.182442 1.095867 12.454566 12.516826 8.070720 8.077385 6.040254 6.044860 11.030253 11.035762 8.559395 8.564425 5.956613 5.956842 13.098269 14.453092 14.416074 15.428784 15.308976 15.942683 14.679651 16.366879 15.963101 14.941556 4.348224 4.348378 2.514295 2.514188 0.000000 1.4466058 0.0787411 0.0771911 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= 218 218 218 219 219 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 13203 NPrTT= 65439 LenC2= 9871 LenP2D= 30577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.14D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -754.416414072321 -754.550498488537 -0.134084416217 -754.792740084592 -0.242241596054 -754.793764235843 -0.001024151251 -754.799192637602 -0.005428401759 -754.799314193107 -0.000121555505 -754.799321760072 -0.000007566965 -754.799366823534 -0.000045063462 -754.799366868876 -0.000000045342 -754.799367140354 -0.000000271479 -754.799367264622 -0.000000124267 -754.799367272417 -0.000000007795 -754.799367272552 -0.000000000135 -754.799367272625 -0.000000000073 -754.799367272620 0.000000000005 -754.799367273 15 7.513284797975e+02 -4.176036908563e+03 1.459246697184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.96663560e-01 -1.56360579e-01 -3.78727877e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000416773 0.004066600 0.004280589 0.001114461 0.006392540 0.013896334 0.004377619 -0.006714756 -0.013718457 -0.001950144 -0.003837192 -0.004220550 0.001703470 0.001254565 0.001244049 0.000223279 0.012804276 0.012823712 0.001731752 0.011056040 0.012819278 -0.000517562 0.003968776 0.004533050 -0.006130962 -0.000165761 -0.009507938 0.001412633 -0.005471114 -0.013561778 0.006546322 0.006829523 0.007616026 0.001285551 -0.003102208 -0.000556935 0.001728903 0.001810008 0.004007393 0.000986366 0.002107376 -0.002292881 0.001096035 -0.002435194 0.001818045 -0.004783964 0.005159201 -0.008604257 -0.004523005 -0.009231305 0.004174238 -0.009050205 -0.002776717 -0.002895391 -0.000078867 -0.002614956 0.000784955 0.000895591 -0.004601873 -0.002083577 0.000112114 -0.001203403 -0.002976563 0.000102530 -0.002756817 -0.001599592 -0.000438812 0.000956511 -0.000159673 -0.000453172 -0.000350489 0.001000258 0.004740145 -0.006121015 -0.001055831 0.004510944 -0.000287278 -0.005158230 -0.004506497 -0.006442576 -0.001260543 -0.004392698 -0.000480283 -0.006259312 0.000936345 -0.000882483 -0.002674469 0.001003849 -0.002473713 -0.001244557 0.002598919 0.003688450 -0.001926683 -0.000063982 0.000839967 0.002825605 0.001101414 -0.002490783 0.002706577 -0.002953597 0.003228960 0.001389855 0.002411827 -0.005921246 0.004344138 0.005840735 0.002476860 0.000307195 -0.003752898 0.000002497 -0.002681619 0.004918425 0.004363542 -0.002404569 0.002969072 -0.003695304 0.004090045 -0.005755786 0.003088617 0.002122489 0.003061691 0.005149330 -0.001650291 0.003195855 -0.002245747 0.004844359 -0.002756718 0.002593316 -0.003694348 -0.002659070 -0.004039881 0.002155858 -0.005421135 -0.001494860 -0.001596005 0.013896334 0.004641157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.808560216702 -754.808580163867 -0.000019947165 -754.808580137510 0.000000026357 -754.808580213489 -0.000000075978 -754.808580217983 -0.000000004494 -754.808580218804 -0.000000000821 -754.808580218825 -0.000000000021 -754.808580218848 -0.000000000023 -754.808580219 8 7.507263456197e+02 -4.144624132072e+03 1.443833998893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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0.15846 0.42787 0.42444 1.15936 0.83100 0.82639 0.73255 0.91062 0.92832 1.18004 0.09010 0.08099 0.35255 1.17433 0.81418 0.73277 0.63517 0.81059 0.90908 0.91459 0.03087 0.16774 0.19224 1.17428 0.81421 0.72511 0.61537 0.85513 0.90629 0.90532 0.05211 0.16661 0.16577 1.17432 0.81424 0.72522 0.61698 0.84784 0.90011 0.89972 0.05658 0.17374 0.17209 1.17445 0.81411 0.74861 0.59394 0.76788 0.90559 0.90010 0.01267 0.16101 0.16235 1.17443 0.81416 0.74425 0.60713 0.75511 0.90998 0.91152 0.01298 0.16341 0.16266 1.17427 0.81416 0.72117 0.69466 0.85870 0.90726 0.90729 0.06928 0.20772 0.20831 1.17435 0.81426 0.73344 0.61060 0.91455 0.82580 0.88234 0.12675 0.07512 0.15274 1.17436 0.81427 0.73352 0.62070 0.86325 0.86856 0.88857 0.14310 0.14435 0.13564 1.17443 0.81396 0.75739 0.39774 0.87458 0.84590 0.84906 -0.08293 -0.06257 -0.07204 1.17425 0.81435 0.72554 0.68474 0.89689 0.89970 0.91069 0.18286 0.20187 0.20969 1.17426 0.81441 0.72578 0.67743 0.90843 0.90597 0.89029 0.21337 0.21873 0.15879 1.17440 0.81405 0.75172 0.55123 0.88634 0.86690 0.85710 0.11923 0.23347 0.15875 1.17440 0.81405 0.75176 0.55150 0.88648 0.85398 0.86960 0.12267 0.15927 0.23240 1.17442 0.81415 0.75557 0.51934 0.88352 0.85298 0.86547 0.07152 0.10561 0.18630 1.17442 0.81415 0.75560 0.51905 0.88315 0.86230 0.85641 0.06937 0.18927 0.10447 1.17442 0.81418 0.75438 0.53322 0.89798 0.85150 0.85378 0.16558 0.10325 0.09625 0.51190 0.28595 0.51523 0.26658 0.51191 0.27946 0.51185 0.27900 0.51354 0.27986 0.51349 0.27947 0.51628 0.30232 0.51417 0.28926 0.51499 0.30301 0.51495 0.30152 0.51288 0.28011 0.51303 0.27982 0.51829 0.27718 0.51315 0.30340 0.51684 0.26782 0.51782 0.26326 0.50973 0.27926 0.51260 0.27228 0.50852 0.26355 0.50900 0.27614 0.51186 0.26893 0.51174 0.26168 0.51644 0.25246 0.51645 0.25238 0.51641 0.26121 0.51640 0.26125 0.51610 0.25749 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275386 -0.091908 -0.381561 -0.380198 -0.380852 -0.240708 -0.255625 -0.562817 -0.309957 -0.386315 0.504485 -0.700587 -0.687467 -0.413169 -0.416107 -0.228884 -0.228179 -0.244547 0.202153 0.218189 0.208630 0.209152 0.206597 0.207035 0.181402 0.196567 0.182000 0.183528 0.207008 0.207148 0.204537 0.183451 0.215339 0.218918 0.211012 0.215119 0.227927 0.214859 0.219213 0.226583 0.231102 0.231169 0.222379 0.222354 0.226410 0.00000 2.65292194e-01 -2.47273405e-01 -1.10162399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6743 -0.6285 -0.2800 0.9634 -105.1264 -109.4136 -111.9711 1.9624 3.5651 -5.3576 3.7106 -0.5765 -3.1341 1.9624 3.5651 -5.3576 -24.8167 4.0331 -7.3397 -23.1293 -21.1782 -21.2656 -39.4926 3.1053 -1.9892 12.0247 -16652.3127 -820.2912 -455.7770 368.6002 235.2193 28.3089 -17.1557 -72.4449 -11.6595 -2968.3207 -2990.2633 -211.8437 -162.8722 -39.0839 1.7180 0 -754.8085802 4.657E-9 1.848E-5 2.7587659,-0.4286385,-2.3301274,1.4589623,2.6505841,-3.9832287 C01 [X(C16H27N1O1)] 0.2652922 -0.2472734 -0.1101624 @ -0.000003567 0.000030700 0.000018662 -0.000041878 -0.000035681 0.000004584 -0.000059576 0.000055295 0.000010149 -0.000031965 0.000012756 0.000007775 0.000019644 0.000018442 0.000009877 0.000010135 0.000008948 0.000014371 0.000017960 -0.000008753 0.000010087 0.000031321 -0.000003073 0.000001477 0.000021871 -0.000071112 0.000022748 0.000070732 0.000064759 -0.000001702 -0.000001964 -0.000004946 0.000023146 0.000011019 0.000013623 -0.000009615 -0.000030808 -0.000032610 -0.000010581 -0.000015661 -0.000028416 -0.000017368 -0.000013001 0.000020584 -0.000015929 0.000018567 0.000021643 -0.000002502 -0.000011303 -0.000003999 -0.000015879 0.000008992 0.000000794 0.000003859 0.000019489 -0.000024166 -0.000020026 0.000001259 0.000002846 0.000011370 0.000006924 -0.000000396 -0.000000612 -0.000003094 -0.000013848 -0.000000291 0.000001123 0.000006324 -0.000002166 -0.000005469 -0.000010439 -0.000008174 0.000008395 -0.000018466 -0.000005391 0.000010970 0.000003215 -0.000005971 0.000000109 -0.000008610 -0.000014965 -0.000000256 -0.000001394 -0.000013243 -0.000013600 0.000001105 0.000007886 -0.000003926 -0.000035673 -0.000006241 -0.000015509 0.000008030 -0.000013127 -0.000005954 0.000004468 -0.000013044 -0.000000604 0.000006008 0.000016590 -0.000015637 -0.000000060 0.000018735 0.000004368 -0.000002339 -0.000012766 0.000008220 -0.000001605 0.000003488 -0.000020054 0.000013334 -0.000010306 0.000012940 0.000005801 0.000005891 0.000006537 -0.000007951 0.000019134 -0.000005101 -0.000003087 0.000016510 0.000005303 0.000016821 0.000003702 0.000004567 -0.000008413 -0.000000626 0.000001445 0.000010543 -0.000001906 0.000000754 -0.000005760 -0.000013883 -0.000003717 0.000004756 -0.000013729 222.1772999999999 AuxInfo=1/0/N:12,13,9,10,18,16,17,5,4,14,15,8,3,7,6,11,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,16.3/rA:45ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s3;s1s4;s5;s2;s2;s8;s9;s10;s11;s11;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000213372 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:12,13,9,10,18,16,17,5,4,14,15,8,3,7,6,11,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,16.3/rA:45ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s3;s1s4;s5;s2;s2;s8;s9;s10;s11;s11;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2561.inp" -scrdir="/scratch/" chk=000213372-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 000213372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000018 0.072042 0.023714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.043138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.2552124646 234 540 234 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:12,13,9,10,18,16,17,5,4,14,15,8,3,7,6,11,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,16.3/rA:45ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s3;s1s4;s5;s2;s2;s8;s9;s10;s11;s11;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.745420 0.000000 2.416686 1.484332 0.000000 2.423861 6.162529 4.831165 0.000000 3.818829 7.471172 6.228825 1.544784 0.000000 1.468317 2.491985 1.537036 3.764668 4.995718 0.000000 1.466832 4.928279 3.760122 1.531847 2.556874 2.442727 0.000000 4.999426 8.737565 7.400632 2.575986 1.554462 6.317910 3.943241 0.000000 4.435771 1.485330 2.471211 6.756783 8.003611 3.224830 5.512604 9.285688 0.000000 4.840748 1.484540 2.490810 7.239000 8.604221 3.730448 6.103715 9.798831 2.507474 0.000000 6.328136 10.019687 8.744678 3.931758 2.556974 7.550663 5.113753 1.521661 10.527994 11.126106 0.000000 5.776699 2.529393 3.839297 8.066281 9.214571 4.432196 6.716032 10.575463 1.540024 3.074480 11.742003 0.000000 5.516149 2.581845 3.182116 7.853535 9.320141 4.672598 6.917253 10.369506 3.157804 1.554387 11.781658 3.839481 0.000000 7.076772 10.704198 9.460920 4.759285 3.390482 8.236193 5.833354 2.557609 11.341617 11.734842 1.419256 12.505461 12.474078 0.000000 7.098764 10.722953 9.490791 4.776406 3.410503 8.270833 5.864159 2.558774 11.059576 11.925118 1.419184 12.241412 12.561452 2.436430 0.000000 8.366295 11.942374 10.746771 6.075510 4.625231 9.461462 7.056945 3.860475 12.536324 13.007583 2.465329 13.641403 13.800162 1.413247 2.819592 0.000000 8.385127 11.959423 10.773330 6.089115 4.640105 9.491896 7.082669 3.861332 12.281247 13.180148 2.465314 13.399296 13.879586 2.819477 1.413406 2.443034 0.000000 8.956010 12.528965 11.353220 6.648583 5.144886 10.037689 7.612531 4.375329 12.976316 13.687613 2.854257 14.063917 14.461272 2.450354 2.450496 1.414310 1.414283 0.000000 2.575605 2.176918 1.115173 4.826353 6.282908 2.166580 3.974939 7.330573 2.626996 3.095010 8.726765 4.150086 3.299530 9.573588 9.383926 10.880226 10.713442 11.404738 0.000000 2.664529 2.123793 1.105234 4.922602 6.361580 2.153519 4.029528 7.428997 3.382636 2.516953 8.811914 4.642706 3.086826 9.424958 9.689766 10.750123 10.983825 11.471914 1.780811 0.000000 2.639738 6.276837 4.884300 1.107544 2.188415 4.016983 2.158164 2.813059 7.066445 7.170327 4.229316 8.409844 7.720308 4.849961 5.286859 6.236873 6.583394 6.992549 4.935882 4.724284 0.000000 2.631556 6.257985 4.885797 1.107492 2.188619 4.018621 2.158362 2.822076 6.689242 7.358805 4.237207 8.076691 7.792734 5.284459 4.867907 6.582435 6.252180 6.999447 4.626452 5.065709 1.777378 0.000000 4.137507 7.625243 6.466632 2.188177 1.108926 5.150534 2.795153 2.182472 8.273256 8.706381 2.779073 9.390315 9.557738 3.149054 3.797027 4.321508 4.815581 5.036706 6.702458 6.528042 2.551359 3.106097 0.000000 4.137924 7.618043 6.474208 2.188376 1.108880 5.160586 2.803969 2.182824 7.962864 8.869276 2.781870 9.104065 9.621381 3.776769 3.180591 4.800951 4.346423 5.041152 6.482942 6.783789 3.106129 2.544894 1.775153 0.000000 2.125361 2.740019 2.197815 4.108161 5.170928 1.113126 2.708715 6.563225 2.957430 4.174868 7.698773 4.046601 5.132437 8.471825 8.250397 9.621174 9.426440 10.060171 2.576924 3.091597 4.614807 4.258815 5.385088 5.094516 0.000000 2.132697 2.776913 2.182503 4.109831 5.177285 1.111171 2.716259 6.562210 3.737986 3.818436 7.700251 4.684290 5.005569 8.211708 8.514117 9.394186 9.660540 10.064843 3.090494 2.468982 4.252198 4.617034 5.091295 5.409449 1.799092 0.000000 2.123553 5.096004 4.105341 2.189776 2.815144 2.707879 1.114652 4.264441 5.399293 6.423998 5.267764 6.509366 7.273658 6.103389 5.772108 7.211861 6.933155 7.582407 4.239363 4.626559 3.094050 2.527950 3.145078 2.603815 2.494806 3.085158 0.000000 2.123848 5.110112 4.092515 2.189361 2.822360 2.697249 1.114399 4.263018 5.857777 6.193900 5.269144 6.917152 7.182862 5.735394 6.142386 6.904198 7.246909 7.586765 4.567592 4.232628 2.520660 3.093601 2.602382 3.170410 3.065238 2.492442 1.800263 0.000000 5.094141 8.806902 7.423659 2.786928 2.176187 6.458398 4.210950 1.107860 9.502693 9.736761 2.169197 10.828925 10.258792 2.714276 3.415120 4.105433 4.600279 4.880302 7.392678 7.287097 2.567234 3.133277 2.526803 3.088859 6.879371 6.638277 4.778608 4.425883 0.000000 5.098341 8.804556 7.434348 2.790541 2.177258 6.470032 4.219866 1.107760 9.236977 9.887047 2.169088 10.584732 10.322614 3.420679 2.707365 4.604498 4.101090 4.880518 7.198161 7.521701 3.123840 2.581069 3.089349 2.526821 6.657207 6.889038 4.442945 4.785123 1.778887 0.000000 3.966209 2.097613 2.576828 6.122449 7.270492 2.830921 4.859026 8.580685 1.106395 3.425356 9.760347 2.162649 4.129372 10.624702 10.201614 11.775345 11.394206 12.134412 2.631581 3.650401 6.581553 6.027443 7.582526 7.117252 2.230570 3.471625 4.570845 5.282181 8.903448 8.513461 0.000000 4.840185 2.169134 2.851974 7.114916 8.438391 3.861922 6.030745 9.610528 1.119942 2.834930 10.914650 2.184130 2.889620 11.808027 11.411346 13.039259 12.680357 13.447628 2.592590 3.675436 7.395505 6.888121 8.824493 8.411639 3.663464 4.548002 5.942883 6.521934 9.810365 9.444003 1.778604 0.000000 4.742283 2.098246 2.666254 7.035194 8.377623 3.748242 5.954911 9.539817 3.424156 1.106752 10.855765 4.016957 2.184275 11.350863 11.760941 12.628771 12.999767 13.405627 3.460227 2.275981 6.827530 7.281098 8.378682 8.758545 4.420213 3.603514 6.435382 5.899830 9.375730 9.721363 4.191702 3.840217 0.000000 5.717009 2.111280 3.414899 8.117500 9.417412 4.466341 6.882195 10.681842 2.747428 1.105950 11.959174 2.706967 2.184395 12.539523 12.733344 13.772890 13.950254 14.440506 4.049692 3.550515 8.102250 8.280709 9.460408 9.621961 4.748167 4.419383 7.109864 6.889286 10.658669 10.806522 3.737071 3.189596 1.768424 0.000000 6.379403 3.471436 4.625903 8.561454 9.651171 5.110843 7.237478 11.003586 2.182971 4.105984 12.129522 1.105652 4.671769 12.968004 12.512032 14.066108 13.645924 14.387517 4.753228 5.526546 9.010812 8.482923 9.894408 9.427572 4.535547 5.471548 6.883248 7.526548 11.346494 10.944408 2.462932 2.526287 5.088509 3.760522 0.000000 6.474457 2.883113 4.303632 8.840042 10.057566 5.143124 7.523825 11.387645 2.208017 2.862991 12.602655 1.104996 3.425792 13.336034 13.162809 14.506065 14.346741 14.985250 4.622624 4.922201 9.081633 8.853004 10.215707 10.023112 4.932901 5.334929 7.424770 7.691895 11.565398 11.399040 3.099764 2.540966 3.842944 2.231404 1.781925 0.000000 5.784011 2.750276 4.052967 8.003091 9.044063 4.349995 6.560317 10.477449 2.183743 3.362022 11.564608 1.104466 4.461635 12.238696 12.088922 13.322797 13.185172 13.771308 4.594145 4.815761 8.360768 8.152702 9.099833 8.921187 3.937687 4.363131 6.335189 6.599579 10.741573 10.593646 2.538026 3.104975 4.090541 2.876996 1.794807 1.789740 0.000000 6.425038 3.512559 4.140983 8.724658 10.193794 5.601498 7.819075 11.212700 4.155285 2.196607 12.631991 4.604346 1.106050 13.260376 13.472914 14.596122 14.790177 15.319240 4.334524 3.853839 8.496981 8.709499 10.378629 10.557908 6.131243 5.806471 8.245327 8.005259 11.026343 11.199997 5.170271 3.918523 2.501262 2.519639 5.453731 3.986416 5.158440 0.000000 5.986581 2.902597 3.649893 8.330874 9.786403 5.102414 7.371472 10.849777 2.922414 2.214278 12.254490 3.459319 1.105256 13.035604 12.934171 14.347045 14.254882 14.921108 3.552783 3.833600 8.313430 8.166166 10.099698 9.984409 5.353376 5.564370 7.586455 7.735022 10.826780 10.723479 3.925404 2.362808 3.114023 2.548682 4.093774 2.980654 4.294669 1.785983 0.000000 5.015764 2.866490 2.915412 7.231849 8.743485 4.445621 6.468613 9.679304 3.540985 2.209672 11.133151 4.549529 1.105500 11.852409 11.929497 13.208933 13.278508 13.876518 2.805981 2.652652 7.029985 7.098633 9.051037 9.107867 5.024486 4.908203 6.912833 6.828313 9.519715 9.578395 4.328228 3.158425 2.560730 3.111500 5.329436 4.324177 5.179513 1.788137 1.789033 0.000000 6.826862 10.390557 9.143597 4.625929 3.455287 7.974497 5.668761 2.758518 11.156391 11.320494 2.178108 12.323573 12.068524 1.097560 3.432308 2.176731 3.917014 3.442320 9.331839 8.992738 4.490326 5.286312 3.016401 4.101356 8.339905 7.859762 6.118647 5.444604 2.512889 3.746412 10.523999 11.644241 10.847344 12.131531 12.870637 13.094453 12.038068 12.790749 12.706378 11.444525 0.000000 6.867292 10.424853 9.198464 4.657107 3.490087 8.038018 5.725001 2.760237 10.639876 11.669260 2.177888 11.841757 12.228785 3.432218 1.097547 3.917116 2.177085 3.442567 8.981927 9.480757 5.296362 4.517640 4.137240 3.070971 7.934479 8.413433 5.516158 6.185083 3.737163 2.499297 9.749604 10.916793 11.599464 12.485937 12.039643 12.778293 11.765305 13.180379 12.520215 11.586193 4.340696 0.000000 9.048012 12.554382 11.384862 6.830034 5.427704 10.098802 7.749776 4.734331 13.227461 13.561683 3.454725 14.298500 14.399645 2.177974 3.915766 1.096196 3.437917 2.179595 11.593214 11.323295 6.884472 7.430558 4.960611 5.689019 10.313341 9.931775 7.972502 7.470118 4.808272 5.554452 12.505052 13.774812 13.112504 14.305314 14.771447 15.137228 13.927281 15.149310 15.001289 13.826859 2.503262 5.013284 0.000000 9.078935 12.583214 11.429398 6.851495 5.450218 10.149481 7.791408 4.735468 12.794684 13.854897 3.454638 13.885289 14.534759 3.915662 2.177987 3.438006 1.096209 2.179699 11.313453 11.715456 7.436257 6.904434 5.713060 4.996847 9.988328 10.376399 7.519827 8.026882 5.548150 4.801456 11.860292 13.165223 13.742348 14.607857 14.052814 14.864664 13.692354 15.480461 14.844108 13.944832 5.013193 2.503544 4.346201 0.000000 9.998893 13.529978 12.384582 7.718706 6.201657 11.041053 8.631761 5.471159 13.958636 14.700895 3.950121 15.005757 15.507544 3.444606 3.444644 2.182639 2.182442 1.095867 12.454566 12.516826 8.070720 8.077386 6.040255 6.044860 11.030253 11.035762 8.559395 8.564425 5.956613 5.956841 13.098270 14.453091 14.416074 15.428784 15.308975 15.942683 14.679651 16.366879 15.963101 14.941555 4.348224 4.348378 2.514295 2.514187 0.000000 C16H27NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:12,13,9,10,18,16,17,5,4,14,15,8,3,7,6,11,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,16.3/rA:45ONCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1s3;s1s4;s5;s2;s2;s8;s9;s10;s11;s11;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4466058 0.0787411 0.0771911 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= 13203 NPrTT= 65439 LenC2= 9871 LenP2D= 30577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.14D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 219 219 219 219 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -754.446478484733 -754.573276628757 -0.126798144024 -754.802547243862 -0.229270615105 -754.802944662230 -0.000397418369 -754.808443171718 -0.005498509488 -754.808561611641 -0.000118439922 -754.808568426123 -0.000006814483 -754.808579067831 -0.000010641708 -754.808579404243 -0.000000336412 -754.808579438902 -0.000000034659 -754.808579739171 -0.000000300269 -754.808579746533 -0.000000007362 -754.808579746660 -0.000000000126 -754.808579746714 -0.000000000054 -754.808579746701 0.000000000013 -754.808579747 15 7.507263343605e+02 -4.144624116278e+03 1.443833989706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676192. IVT= 186112 IEndB= 186112 NGot= 939524096 MDV= 561336725 LenX= 561336725 LenY= 561281528 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= 27495 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503253. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.47D+02 8.27D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 6.20D+01 2.37D+00. 135 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.95D-01 5.21D-02. 135 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.50D-05 6.23D-04. 57 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.08D-08 1.29D-05. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 6.38D-13 7.39D-08. 1 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.99D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 601 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.693 -14.224 160.370 -13.646 -13.245 148.763 327.567 -33.000 279.699 -32.016 -42.569 270.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2666.300S 2017-11-17T05:46:03.000+01:00 -18.75076 -13.97917 -9.93450 -9.92914 -9.91329 -9.91272 -9.91002 -9.90984 -9.90244 -9.90241 -9.90116 -9.89969 -9.89963 -9.89618 -9.89433 -9.88837 -9.87982 -9.87868 -0.92037 -0.82672 -0.77320 -0.72483 -0.69325 -0.67850 -0.67355 -0.66880 -0.63997 -0.61486 -0.56860 -0.56447 -0.54091 -0.53984 -0.52293 -0.51328 -0.49143 -0.45383 -0.43875 -0.43296 -0.42318 -0.41181 -0.40734 -0.40335 -0.39694 -0.37771 -0.37447 -0.36958 -0.36624 -0.36217 -0.35759 -0.35047 -0.34194 -0.32922 -0.32332 -0.31975 -0.31263 -0.31131 -0.30493 -0.29872 -0.29384 -0.29234 -0.28913 -0.28457 -0.27946 -0.27776 -0.25655 -0.22118 -0.21263 -0.19533 -0.15190 -0.03354 -0.03183 0.05637 0.08206 0.08575 0.09038 0.09239 0.09655 0.09925 0.10339 0.11176 0.12312 0.12842 0.13010 0.13468 0.13739 0.13879 0.14321 0.14521 0.14777 0.15695 0.15838 0.16113 0.16358 0.16604 0.17128 0.17532 0.17870 0.18291 0.18334 0.19034 0.19310 0.19766 0.20349 0.21162 0.21330 0.21653 0.22429 0.23190 0.23974 0.24254 0.24382 0.24661 0.25267 0.25678 0.26555 0.26779 0.28060 0.28906 0.28953 0.29653 0.30095 0.30401 0.31181 0.32062 0.32683 0.33035 0.33358 0.33768 0.34743 0.34975 0.35271 0.36239 0.37199 0.37558 0.38090 0.38470 0.39107 0.39765 0.40506 0.41008 0.41110 0.41860 0.43085 0.43676 0.43937 0.44194 0.46544 0.46705 0.47351 0.48554 0.49366 0.49805 0.50355 0.51847 0.52999 0.53515 0.56071 0.58498 0.60809 0.61635 0.62866 0.65409 0.65792 0.66816 0.72984 0.74965 0.75989 0.77858 0.82486 0.84484 0.86809 0.87856 0.89167 0.90305 0.91583 0.92038 0.92184 0.92657 0.93401 0.95621 0.96476 0.96768 0.98518 1.00124 1.00838 1.01311 1.03643 1.04355 1.06096 1.07316 1.07681 1.08204 1.09353 1.09411 1.10820 1.11385 1.13602 1.14669 1.14846 1.16088 1.16426 1.18837 1.20139 1.21478 1.22829 1.24239 1.24311 1.28723 1.32061 1.32477 1.36696 1.40320 1.44948 1.49726 1.50849 1.78014 22.33224 22.48860 22.50784 22.54077 22.55699 22.55758 22.56332 22.60145 22.63138 22.64341 22.64812 22.65695 22.67733 22.67888 22.68498 22.78166 31.53688 41.55072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275387 -0.091911 -0.381584 -0.380180 -0.380842 -0.240696 -0.255619 -0.562818 -0.309974 -0.386308 0.504488 -0.700574 -0.687477 -0.413168 -0.416104 -0.228880 -0.228187 -0.244547 0.202156 0.218198 0.208623 0.209146 0.206592 0.207031 0.181399 0.196562 0.181995 0.183524 0.207006 0.207148 0.204543 0.183458 0.215341 0.218918 0.211012 0.215115 0.227926 0.214860 0.219216 0.226587 0.231102 0.231166 0.222377 0.222357 0.226409 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 N C C C C C C C C C C C C C C C C -0.275387 -0.091911 0.038770 0.037589 0.032781 0.137265 0.109901 -0.148664 0.078026 0.047951 0.504488 -0.046520 -0.026814 -0.182066 -0.184937 -0.006504 -0.005830 -0.018138 0.00000 2.65124310e-01 2.45020987e-01 1.15524637e-01 2.43693215e+02 -1.42239541e+01 1.60370003e+02 -1.36464209e+01 -1.32445424e+01 1.48763498e+02 -0.0005 0.0009 0.0015 2.2666 5.2154 17.1882 20.3927 26.0152 33.1730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1303 25.9904 31.5696 39.0016 58.4758 63.7063 69.2451 82.7862 104.1876 106.9286 129.5033 140.9218 155.6437 174.3551 203.9122 240.5031 273.9315 290.6438 298.1180 300.5442 339.1808 392.6106 403.7485 417.6232 439.4049 499.1233 513.5268 530.3287 588.2085 618.7029 705.3457 742.2010 748.7171 759.7505 773.6599 796.9099 801.6433 810.4773 813.3536 853.7336 895.5436 912.1052 915.3214 923.5431 975.4106 975.5479 989.5964 992.4601 1010.6850 1027.6383 1032.6982 1049.3813 1051.6743 1061.8145 1063.7446 1070.6478 1081.9728 1086.6051 1103.8572 1106.7876 1120.1957 1151.3250 1169.8372 1171.6693 1187.4603 1203.4412 1219.3112 1233.3211 1239.6384 1241.9324 1274.0971 1278.3130 1286.9150 1287.3005 1304.0714 1319.2721 1327.9140 1333.1105 1341.1618 1347.8261 1366.6116 1369.3735 1375.1956 1383.2431 1386.7950 1407.5896 1441.5732 1458.8219 1467.3332 1467.8001 1468.6682 1472.5073 1475.8403 1479.6889 1483.2615 1484.2305 1486.6538 1490.7106 1493.5042 1501.6546 1593.8486 1614.7834 2857.4206 2903.6832 2909.1025 2927.1619 2950.3832 2968.1275 2978.7576 2980.3722 2982.6044 2983.5875 2988.8093 2989.7722 3010.8755 3017.1769 3036.9086 3038.6521 3047.4809 3058.5337 3073.6275 3077.5394 3082.8982 3088.5336 3112.8001 3113.3428 3130.1767 3141.6990 3160.9964 3.7709 4.2189 3.9163 3.3248 3.0431 2.7429 2.4819 2.5767 2.8218 2.6416 2.1644 2.5666 3.2212 1.9885 2.5783 1.0626 2.2984 2.2326 3.2824 2.2620 2.3409 2.3432 2.8165 3.5208 3.2953 2.9092 2.9728 3.1418 4.1356 6.3588 1.7280 2.9924 1.0772 1.9761 1.1263 1.1597 1.1581 3.8064 1.1734 1.2469 1.9805 1.9418 1.2832 2.9312 1.3963 2.4788 6.2845 1.3218 4.6894 2.2499 2.9932 1.7812 2.5295 3.6519 2.3080 1.7730 2.8063 2.1167 2.8290 1.3937 1.7056 1.2570 1.3571 1.0698 1.1233 2.0829 2.2921 1.7007 1.3268 1.3510 1.1176 1.1194 1.1203 1.1890 1.3142 1.3553 1.2527 1.3248 1.2362 1.4628 1.4130 1.2864 1.2877 7.9149 1.2479 1.4781 2.1917 1.0620 1.0528 1.0713 1.0912 1.0684 1.0743 1.0742 1.1169 2.0289 1.0855 1.0726 1.0887 1.0788 6.0726 6.1943 1.0715 1.0545 1.0691 1.0573 1.1054 1.0589 1.0350 1.0594 1.0998 1.0400 1.0589 1.0586 1.0998 1.0863 1.1016 1.1038 1.0939 1.1048 1.0991 1.0987 1.1006 1.1005 1.0870 1.0868 1.0906 1.0958 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