Gaussian 09 GINC-KIMIK2027 CBGUSER 000257062 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:13,9,12,10,8,5,6,7,11,4,2,3,1/E:(7,8)(11,12)/CRV:9.3,13.1/rA:33O1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s4;s8;s1s2s3;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s2;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10756.inp" -scrdir="/scratch/" chk=000257062.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 000257062 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 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 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 12 12 12 13 13 13 11 6 11 27 7 11 28 5 6 7 9 8 14 15 16 17 18 19 10 20 21 22 23 24 12 25 26 13 29 30 31 32 33 1.2273 1.479 1.4035 1.0161 1.4763 1.4002 1.0142 1.5488 1.5542 1.5594 1.5322 1.5339 1.1086 1.1081 1.1157 1.1116 1.1116 1.115 1.5352 1.108 1.1068 1.0954 1.098 1.0957 1.5353 1.107 1.1071 1.5269 1.1077 1.1077 1.096 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 7 7 11 5 5 5 6 6 7 4 4 4 8 8 14 2 2 2 4 4 16 3 3 3 4 4 18 5 5 5 10 10 20 4 4 4 22 22 23 8 8 8 12 12 25 1 1 2 10 10 10 13 13 29 12 12 12 31 31 32 2 2 2 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 11 27 27 11 28 28 6 7 9 7 9 9 8 14 15 14 15 15 4 16 17 16 17 17 4 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 2 3 3 13 29 30 29 30 30 31 32 33 32 33 33 123.1154 117.8266 117.2435 122.9504 118.6886 118.3596 109.6754 107.4434 110.8048 107.9995 110.7495 110.0696 114.1185 108.8394 109.7327 109.0747 109.1929 105.5267 112.6862 108.1063 109.2816 109.6062 110.0774 106.8983 111.6024 109.0097 109.143 110.1428 109.7802 107.047 111.161 109.9978 110.3107 109.7074 109.6094 105.9196 111.695 111.6096 111.7954 107.0692 107.2893 107.1012 111.4098 110.0858 110.0548 109.7261 109.7088 105.6974 120.9475 120.9108 118.136 111.6616 109.9051 109.9209 109.6742 109.6681 105.8448 111.6794 111.1682 111.6796 107.3514 107.3747 107.3493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 27 27 27 6 6 27 27 11 11 11 28 28 28 7 7 28 28 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 14 14 14 15 15 15 5 5 5 20 20 20 21 21 21 8 8 8 25 25 25 26 26 26 10 10 10 29 29 29 30 30 30 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 11 11 11 11 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 16 17 4 16 17 1 3 1 3 4 18 19 4 18 19 1 2 1 2 8 14 15 8 14 15 8 14 15 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 22 23 24 22 23 24 22 23 24 10 20 21 10 20 21 10 20 21 12 25 26 12 25 26 12 25 26 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 21.4151 -99.8718 144.1278 -142.8032 95.9099 -20.0905 -174.6742 6.1789 -10.3703 170.4829 -28.4597 -150.3409 93.0562 151.1098 29.2285 -87.3743 178.5738 -2.279 -0.997 178.1502 -60.945 176.9765 61.9606 -178.0961 59.8253 -55.1906 61.6268 -60.4517 -175.4676 -166.0086 -45.5792 71.7256 -49.2066 71.2228 -171.4725 71.3867 -168.1838 -50.8791 170.6292 -68.1458 49.4831 52.3888 173.6138 -68.7572 -68.6289 52.5961 170.2251 56.9798 176.8067 -63.2567 178.925 -61.2481 58.6885 -61.7201 58.1068 178.0435 -177.6504 -55.9368 60.5465 -55.7011 66.0125 -177.5042 59.1509 -179.1355 -62.6522 -179.8061 -57.8415 58.2726 58.3111 -179.7242 -63.6101 -57.5955 64.3691 -179.5168 -179.9382 -57.9945 58.115 57.8893 179.8329 -64.0575 -57.8169 64.1268 -179.7637 -60.1801 179.946 60.0746 177.7434 57.8694 -62.002 61.9123 -57.9617 -177.8331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6411 LenP2D= 21468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.71D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00299 0.00301 0.00314 0.00375 0.00411 0.00422 0.00576 0.00730 0.00921 0.01337 0.03294 0.03406 0.03419 0.03486 0.03545 0.03874 0.04296 0.04456 0.04761 0.04788 0.04804 0.04838 0.05376 0.05480 0.05489 0.05531 0.05562 0.05617 0.05669 0.07341 0.08282 0.08388 0.08417 0.08448 0.08974 0.09168 0.09378 0.11282 0.12142 0.12246 0.12278 0.12629 0.13322 0.15092 0.15889 0.15931 0.15993 0.15999 0.16000 0.16003 0.16130 0.16327 0.18984 0.21881 0.21904 0.22056 0.22911 0.23981 0.24991 0.26242 0.26349 0.28868 0.28966 0.29038 0.29258 0.29666 0.30977 0.32053 0.32123 0.32438 0.32497 0.32772 0.32802 0.32822 0.32842 0.32846 0.32911 0.32920 0.33010 0.33106 0.33945 0.34128 0.34132 0.34168 0.34240 0.34420 0.36524 0.41935 0.44593 0.45131 0.45791 0.78199 RFO step: Lambda=-9.10803800D-08. 1 2 0.00081716 0.00000051 0.00000231 0.00000227 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 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 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 2.40427 2.78208 2.63402 1.92624 2.77873 2.63380 1.92595 2.94168 2.93929 2.94341 2.92746 2.92243 2.09874 2.10016 2.10330 2.08905 2.09146 2.10243 2.92207 2.09378 2.09578 2.09064 2.08488 2.08734 2.92092 2.09822 2.09809 2.91778 2.09620 2.09619 2.09081 2.08896 2.09079 2.18905 2.09466 1.99550 2.17647 2.10082 2.00028 1.91965 1.88010 1.94782 1.86243 1.93358 1.91754 2.03130 1.88736 1.89756 1.89372 1.89267 1.85338 1.93929 1.93984 1.89267 1.89966 1.91885 1.87238 1.94128 1.89964 1.93896 1.91060 1.89961 1.87236 1.95874 1.92171 1.92217 1.90006 1.89779 1.86053 1.92857 1.93903 1.94311 1.88588 1.88352 1.88154 1.97667 1.90943 1.90726 1.90658 1.90611 1.85376 2.13553 2.13653 2.01068 1.97098 1.90522 1.90576 1.91199 1.91177 1.85447 1.93733 1.94629 1.93713 1.88103 1.87816 1.88111 0.52882 -1.58945 2.63965 -2.71417 1.45074 -0.60334 3.08011 -0.09299 0.03487 -3.13824 -0.57043 -2.67681 1.54855 2.69109 0.58471 -1.47312 -3.05836 0.11477 -0.03055 -3.14061 -1.06644 3.08112 1.07596 -3.08997 1.05759 -0.94757 1.08694 -1.04869 -3.05384 -2.93988 -0.79824 1.24794 -0.90525 1.23639 -3.00062 1.18162 -2.95992 -0.91374 2.98844 -1.19482 0.84664 0.92768 3.02760 -1.21413 -1.16955 0.93038 2.97183 0.94959 3.04268 -1.14320 3.09503 -1.09506 1.00225 -1.13467 0.95842 3.05573 -3.11646 -0.99699 1.04981 -0.98417 1.13531 -3.10108 1.02177 3.14125 -1.09514 -3.13507 -1.00380 1.01902 1.01627 -3.13564 -1.11282 -1.00423 1.12705 -3.13332 -3.13586 -1.00457 1.01592 1.01446 -3.13743 -1.11695 -1.00613 1.12516 -3.13753 -1.04384 -3.14149 1.04408 3.11185 1.01420 -1.08342 1.08418 -1.01347 -3.11109 0.00007 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00005 -0.00005 0.00001 0.00004 0.00006 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00004 0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00007 0.00002 0.00004 0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00004 0.00003 0.00006 0.00022 0.00020 0.00023 0.00031 -0.00017 0.00015 -0.00033 -0.00010 -0.00007 -0.00009 0.00012 0.00015 0.00013 -0.00029 0.00020 -0.00050 -0.00002 0.00013 0.00012 0.00009 0.00010 0.00009 0.00006 0.00014 0.00013 0.00010 0.00003 0.00001 0.00008 0.00006 0.00004 0.00011 0.00002 0.00000 0.00007 -0.00001 -0.00007 -0.00002 -0.00005 -0.00011 -0.00005 -0.00003 -0.00009 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00009 -0.00010 -0.00008 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00007 0.00004 0.00002 0.00002 0.00005 0.00008 -0.00014 -0.00003 0.00014 0.00020 0.00002 -0.00004 0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00008 0.00000 0.00001 0.00002 -0.00005 0.00003 0.00005 0.00000 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00006 0.00008 -0.00017 -0.00013 -0.00025 0.00001 -0.00019 0.00008 0.00004 0.00033 -0.00016 -0.00012 -0.00011 0.00015 0.00013 0.00012 0.00001 0.00003 0.00012 -0.00024 0.00006 0.00002 0.00006 -0.00006 0.00004 -0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00012 0.00003 -0.00004 0.00002 -0.00002 0.00013 0.00007 0.00001 0.00001 -0.00004 -0.00005 0.00000 0.00008 0.00001 -0.00009 0.00007 -0.00006 -0.00007 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00051 0.00079 0.00067 0.00057 0.00085 0.00073 -0.00077 -0.00088 -0.00083 -0.00094 -0.00006 -0.00003 -0.00003 0.00231 0.00234 0.00234 0.00054 0.00065 -0.00171 -0.00160 0.00039 0.00039 0.00036 0.00042 0.00042 0.00039 0.00013 0.00013 0.00010 0.00023 0.00011 0.00004 0.00015 0.00004 -0.00004 0.00062 0.00051 0.00043 -0.00059 -0.00064 -0.00066 -0.00034 -0.00039 -0.00041 -0.00062 -0.00067 -0.00069 0.00017 0.00014 0.00029 -0.00026 -0.00029 -0.00014 0.00006 0.00004 0.00019 -0.00033 -0.00032 -0.00037 -0.00047 -0.00046 -0.00051 -0.00017 -0.00017 -0.00022 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00005 -0.00009 -0.00010 -0.00008 -0.00012 -0.00005 -0.00003 -0.00007 -0.00001 -0.00004 -0.00008 0.00001 -0.00003 -0.00006 -0.00004 -0.00007 -0.00010 -0.00003 0.00005 0.00003 0.00004 0.00001 0.00005 0.00011 -0.00009 -0.00002 0.00010 0.00019 0.00000 -0.00003 0.00002 -0.00006 -0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00002 0.00003 -0.00003 0.00004 0.00005 0.00001 0.00002 0.00004 0.00000 0.00000 0.00003 0.00002 0.00003 0.00006 0.00003 -0.00007 0.00012 -0.00022 -0.00015 -0.00023 0.00001 -0.00019 0.00010 0.00003 0.00029 -0.00017 -0.00008 -0.00013 0.00014 0.00012 0.00014 0.00003 0.00000 0.00005 -0.00022 0.00011 0.00005 0.00005 -0.00011 0.00003 -0.00001 -0.00002 0.00005 0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00012 0.00003 -0.00006 0.00003 -0.00001 0.00014 0.00005 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00009 0.00003 -0.00014 0.00006 -0.00006 -0.00007 0.00002 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00003 0.00055 0.00081 0.00073 0.00078 0.00104 0.00096 -0.00045 -0.00105 -0.00068 -0.00127 -0.00015 -0.00010 -0.00011 0.00244 0.00249 0.00248 0.00025 0.00084 -0.00221 -0.00162 0.00052 0.00051 0.00045 0.00052 0.00051 0.00045 0.00027 0.00026 0.00020 0.00026 0.00013 0.00012 0.00021 0.00008 0.00007 0.00064 0.00051 0.00050 -0.00060 -0.00071 -0.00067 -0.00039 -0.00050 -0.00046 -0.00065 -0.00076 -0.00072 0.00013 0.00011 0.00027 -0.00027 -0.00030 -0.00014 0.00005 0.00002 0.00018 -0.00042 -0.00042 -0.00045 -0.00053 -0.00053 -0.00056 -0.00022 -0.00022 -0.00026 -0.00010 -0.00010 -0.00008 -0.00007 -0.00007 -0.00005 -0.00007 -0.00008 -0.00006 -0.00010 -0.00008 -0.00010 -0.00012 -0.00010 -0.00013 -0.00009 -0.00007 -0.00010 -0.00002 -0.00005 -0.00008 0.00001 -0.00002 -0.00005 -0.00006 -0.00009 -0.00012 2.40424 2.78213 2.63406 1.92628 2.77874 2.63385 1.92605 2.94159 2.93927 2.94351 2.92766 2.92243 2.09871 2.10018 2.10323 2.08903 2.09143 2.10241 2.92212 2.09378 2.09580 2.09067 2.08485 2.08738 2.92097 2.09823 2.09810 2.91783 2.09620 2.09619 2.09084 2.08898 2.09082 2.18911 2.09469 1.99543 2.17659 2.10060 2.00013 1.91942 1.88012 1.94763 1.86253 1.93362 1.91783 2.03113 1.88728 1.89743 1.89386 1.89279 1.85352 1.93932 1.93983 1.89272 1.89944 1.91895 1.87242 1.94133 1.89954 1.93899 1.91059 1.89959 1.87240 1.95875 1.92168 1.92218 1.90007 1.89781 1.86051 1.92845 1.93907 1.94305 1.88591 1.88351 1.88168 1.97672 1.90944 1.90726 1.90655 1.90607 1.85377 2.13562 2.13656 2.01054 1.97104 1.90516 1.90569 1.91201 1.91178 1.85451 1.93731 1.94628 1.93712 1.88107 1.87813 1.88114 0.52938 -1.58864 2.64039 -2.71339 1.45178 -0.60238 3.07966 -0.09404 0.03419 -3.13951 -0.57058 -2.67692 1.54843 2.69353 0.58719 -1.47064 -3.05811 0.11561 -0.03276 3.14096 -1.06592 3.08163 1.07641 -3.08945 1.05810 -0.94712 1.08720 -1.04843 -3.05365 -2.93962 -0.79811 1.24806 -0.90504 1.23646 -3.00055 1.18226 -2.95942 -0.91325 2.98784 -1.19553 0.84597 0.92728 3.02710 -1.21459 -1.17020 0.92962 2.97111 0.94972 3.04278 -1.14294 3.09476 -1.09536 1.00211 -1.13462 0.95844 3.05591 -3.11688 -0.99740 1.04936 -0.98470 1.13478 -3.10164 1.02155 3.14103 -1.09539 -3.13517 -1.00390 1.01894 1.01620 -3.13571 -1.11287 -1.00430 1.12697 -3.13337 -3.13596 -1.00464 1.01582 1.01434 -3.13753 -1.11707 -1.00622 1.12510 -3.13763 -1.04386 -3.14154 1.04400 3.11186 1.01418 -1.08347 1.08413 -1.01355 -3.11120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.005007 0.000817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.306691e-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 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 12 12 12 13 13 13 11 6 11 27 7 11 28 5 6 7 9 8 14 15 16 17 18 19 10 20 21 22 23 24 12 25 26 13 29 30 31 32 33 1.2723 1.4722 1.3939 1.0193 1.4704 1.3937 1.0192 1.5567 1.5554 1.5576 1.5491 1.5465 1.1106 1.1114 1.113 1.1055 1.1068 1.1126 1.5463 1.108 1.109 1.1063 1.1033 1.1046 1.5457 1.1103 1.1103 1.544 1.1093 1.1093 1.1064 1.1054 1.1064 -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 = -0.0001|-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 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 6 6 11 7 7 11 5 5 5 6 6 7 4 4 4 8 8 14 2 2 2 4 4 16 3 3 3 4 4 18 5 5 5 10 10 20 4 4 4 22 22 23 8 8 8 12 12 25 1 1 2 10 10 10 13 13 29 12 12 12 31 31 32 2 2 2 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 11 27 27 11 28 28 6 7 9 7 9 9 8 14 15 14 15 15 4 16 17 16 17 17 4 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 2 3 3 13 29 30 29 30 30 31 32 33 32 33 33 125.4231 120.015 114.3338 124.7026 120.3681 114.6078 109.9878 107.722 111.602 106.7095 110.7863 109.867 116.3851 108.1378 108.7219 108.5022 108.442 106.1908 111.1131 111.1445 108.4422 108.8424 109.9418 107.2793 111.227 108.8416 111.0941 109.4693 108.8396 107.2782 112.2273 110.106 110.1324 108.8653 108.7356 106.6002 110.499 111.0984 111.3321 108.0529 107.9175 107.8042 113.2546 109.4025 109.2777 109.239 109.2121 106.2128 122.3571 122.4139 115.2033 112.9288 109.1613 109.1917 109.5487 109.5364 106.2534 111.001 111.5139 110.9893 107.7752 107.6105 107.7799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 27 27 27 6 6 27 27 11 11 11 28 28 28 7 7 28 28 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 14 14 14 15 15 15 5 5 5 20 20 20 21 21 21 8 8 8 25 25 25 26 26 26 10 10 10 29 29 29 30 30 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 11 11 11 11 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 16 17 4 16 17 1 3 1 3 4 18 19 4 18 19 1 2 1 2 8 14 15 8 14 15 8 14 15 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 22 23 24 22 23 24 22 23 24 10 20 21 10 20 21 10 20 21 12 25 26 12 25 26 12 25 26 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 30.2993 -91.069 151.241 -155.5105 83.1212 -34.5688 176.4774 -5.3281 1.9977 -179.8078 -32.6832 -153.3702 88.7252 154.1883 33.5013 -84.4033 -175.2309 6.5757 -1.7503 180.0564 -61.1025 176.5351 61.6482 -177.0422 60.5954 -54.2915 62.2769 -60.0855 -174.9724 -168.4429 -45.7359 71.5017 -51.8672 70.8397 -171.9227 67.7019 -169.5912 -52.3535 171.2252 -68.4579 48.509 53.1519 173.4688 -69.5643 -67.0103 53.3066 170.2735 54.4073 174.3325 -65.5006 177.3324 -62.7424 57.4245 -65.0116 54.9135 175.0804 -178.5601 -57.1231 60.1497 -56.3888 65.0483 -177.6789 58.5433 179.9804 -62.7468 -179.6264 -57.5133 58.3858 58.2282 -179.6587 -63.7596 -57.538 64.5751 -179.5258 -179.6716 -57.5573 58.208 58.1241 -179.7616 -63.9963 -57.6471 64.4671 -179.7675 -59.8076 -179.9941 59.8212 178.2959 58.1093 -62.0753 62.1191 -58.0674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:13,9,12,10,8,5,6,7,11,4,2,3,1/E:(7,8)(11,12)/CRV:9.3,13.1/rA:33O1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s4;s8;s1s2s3;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s2;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290784 0.000000 2.287429 2.404984 0.000000 4.095047 2.525039 2.511226 0.000000 5.581662 3.853913 3.828838 1.548839 0.000000 3.649600 1.478983 2.874921 1.554153 2.536772 0.000000 3.644274 2.865447 1.476259 1.559426 2.505742 2.518932 0.000000 6.508810 4.505588 5.081547 2.587186 1.533943 3.065256 3.914433 0.000000 4.327787 3.127637 3.070148 1.532245 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2.178332 8.082693 1.109260 2.181891 4.420189 4.763165 5.890995 5.173156 6.823735 6.867184 2.572537 3.116170 5.425273 6.411876 4.730966 3.093905 2.535008 7.572182 8.713879 0.000000 9.057705 6.770576 7.785015 5.353765 4.245522 5.362810 6.666121 2.811083 5.813247 2.178724 7.878445 1.109255 2.181729 4.756709 4.412683 5.216446 4.772041 7.047972 6.632589 3.134289 2.570459 6.111807 6.791964 5.227965 2.532689 3.093871 7.126247 8.729698 1.774733 0.000000 10.703911 8.545278 9.069522 6.754644 5.298756 7.074728 7.734013 4.285408 7.399842 2.842518 9.458359 2.198323 1.106409 5.439653 5.163324 6.721910 6.780083 7.904808 7.466840 4.808367 4.466770 7.424945 8.469398 7.062071 2.618098 3.161295 9.065786 9.902603 3.108393 2.548101 0.000000 11.374110 9.149512 9.865829 7.409963 6.085131 7.710706 8.599649 4.779930 7.737310 3.538754 10.153296 2.204053 1.105428 6.220146 6.232451 7.560493 7.198696 8.749413 8.531547 4.931151 4.926766 7.750041 8.791733 7.177228 3.819814 3.816683 9.584245 10.736993 2.529735 2.529278 1.786859 0.000000 10.889403 8.820957 9.114364 6.743721 5.299130 7.373533 7.746140 4.281883 7.067872 2.842439 9.630449 2.198165 1.106397 5.146501 5.468079 7.261278 7.069975 7.704699 7.677666 4.460405 4.803658 6.867551 8.166017 6.700274 3.167620 2.613517 9.422632 9.888931 2.547822 3.108154 1.785766 1.786904 0.000000 2.4547186 0.2664715 0.2584328 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= 166 166 166 166 166 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6391 LenP2D= 21354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.80D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -576.670237025531 -576.673580153357 -0.003343127826 -576.931440180469 -0.257860027112 -576.871438453287 0.060001727181 -577.016058263013 -0.144619809726 -577.042108197612 -0.026049934599 -577.042357016200 -0.000248818588 -577.042442641011 -0.000085624811 -577.042443628065 -0.000000987054 -577.042515920595 -0.000072292530 -577.042515941267 -0.000000020672 -577.042516072027 -0.000000130760 -577.042516117456 -0.000000045428 -577.042516130014 -0.000000012558 -577.042516130495 -0.000000000481 -577.042516130513 -0.000000000018 -577.042516130517 -0.000000000004 -577.042516131 17 5.743774223539e+02 -3.010566154705e+03 1.025302252170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97512314e+00 4.82132342e-01 -7.37590343e-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 8 7 7 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 -0.061418289 -0.014798259 0.012355504 0.015366874 0.018165019 0.004943733 0.022773287 -0.007458934 0.001927089 -0.003070822 0.004040461 -0.007636393 -0.002798508 -0.000331280 0.000415311 -0.000598005 -0.005590389 -0.008651972 -0.004345053 -0.000003922 -0.004912257 0.000095097 0.002781597 -0.000696238 -0.005085440 -0.001470848 0.005506835 -0.000477073 -0.004345785 0.003203482 0.035679446 0.008612329 -0.010523647 0.000955211 -0.000128250 -0.000012583 0.005816418 -0.002710449 0.001341833 -0.000035792 0.000832191 0.001603344 -0.000762712 -0.001468465 -0.001529151 0.003502822 0.002198389 0.002669162 -0.002853260 0.002441508 -0.001130899 0.000479899 -0.003104535 0.000074139 0.003450299 -0.000225546 0.002010883 0.001988020 0.000986432 -0.000606727 0.001026519 -0.000694397 -0.001639046 0.002259394 0.007015026 0.000361454 -0.004260296 -0.000900194 0.000629061 0.003069101 -0.004192882 0.002150645 -0.000319692 -0.001185216 -0.001834487 -0.000019625 0.001341372 0.001695812 -0.007138057 0.000206831 -0.000467718 -0.006794721 -0.002918399 0.001402332 -0.000812635 0.000916569 0.000847335 -0.001009509 -0.000482960 -0.000979456 -0.000586278 -0.000396574 -0.006736735 0.005420367 -0.003530366 0.002013075 0.000503010 0.006399925 0.002206282 0.061418289 0.008761895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.050143704992 -577.050189543178 -0.000045838185 -577.050187812795 0.000001730383 -577.050310539878 -0.000122727084 -577.050310489665 0.000000050214 -577.050310714942 -0.000000225277 -577.050310794112 -0.000000079170 -577.050310807889 -0.000000013777 -577.050310808266 -0.000000000377 -577.050310808296 -0.000000000030 -577.050310808315 -0.000000000019 -577.050310808 11 5.740599836539e+02 -2.997959261363e+03 1.019163569031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 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 -18.704456 -14.008220 -14.008203 -10.006048 -9.939046 -9.938710 -9.927618 -9.902708 -9.897539 -9.894247 -9.894163 -9.885998 -9.884152 -0.936530 -0.848575 -0.812635 -0.752903 -0.719887 -0.672506 -0.629902 -0.628020 -0.611282 -0.569301 -0.543051 -0.519768 -0.480673 -0.456621 -0.448420 -0.431325 -0.426660 -0.417346 -0.402959 -0.400374 -0.381165 -0.368423 -0.360349 -0.348036 -0.340754 -0.331095 -0.326842 -0.322952 -0.312750 -0.302978 -0.295015 -0.288858 -0.283108 -0.280806 -0.273617 -0.199996 -0.193539 -0.190996 0.022842 0.053148 0.069011 0.075972 0.087902 0.089684 0.101415 0.103283 0.113462 0.116392 0.118461 0.123117 0.130399 0.137188 0.148916 0.153360 0.160275 0.164962 0.172026 0.174320 0.175756 0.181572 0.195714 0.199037 0.202582 0.210552 0.215349 0.219297 0.229606 0.237459 0.241651 0.249243 0.258307 0.268011 0.275319 0.290622 0.293926 0.296520 0.310707 0.313593 0.321034 0.326072 0.334861 0.344004 0.363642 0.379381 0.387343 0.392489 0.405550 0.408213 0.422863 0.426854 0.435474 0.476764 0.483223 0.494934 0.497706 0.506620 0.512430 0.520990 0.542075 0.566600 0.584410 0.600290 0.629456 0.671034 0.703192 0.748030 0.756625 0.801864 0.828397 0.837543 0.852249 0.855270 0.868645 0.893676 0.902201 0.931286 0.958398 0.967880 0.986273 0.992995 1.000293 1.020429 1.040310 1.062710 1.078160 1.079441 1.097713 1.110559 1.133558 1.151631 1.163639 1.176712 1.193658 1.197005 1.208800 1.234010 1.259608 1.286057 1.315830 1.361745 1.440058 1.474847 1.533910 1.671877 22.393260 22.469290 22.535824 22.595202 22.610282 22.629251 22.647007 22.669104 22.677180 22.695505 31.481330 31.491182 41.574863 29.118439 22.046210 22.046225 15.960030 15.958173 15.958395 15.959610 15.957336 15.957695 15.959129 15.957901 15.956199 15.957691 2.272956 2.113348 1.960995 1.467562 1.389677 1.429353 1.470010 1.500710 1.452836 1.491604 1.413958 1.197745 1.436205 1.410415 1.374202 1.217093 1.178779 1.100460 1.045286 1.023847 1.069782 1.069241 1.208880 1.384493 1.138855 1.189581 1.784386 1.482035 1.321388 1.233937 1.232031 1.194256 1.283460 1.028556 1.484407 1.742568 2.094680 2.347379 2.146940 1.204299 1.268911 1.095393 1.063926 1.195670 1.153575 1.224862 1.220224 1.044971 1.388236 1.212088 1.168376 1.224172 1.306923 0.858238 1.233828 1.247110 1.308578 1.053748 1.108094 1.264008 1.379127 1.616779 1.373478 1.339996 1.336749 1.432271 1.495071 1.466407 1.577538 1.461968 1.834913 1.148830 1.321496 1.197500 1.483760 1.626165 1.382963 1.308224 1.922400 1.605968 1.857727 1.440857 1.892311 2.003244 1.717336 1.947571 2.719263 2.001381 2.575599 2.038514 2.217681 1.974715 2.414598 2.014900 2.537902 2.751720 1.790510 2.017189 2.551182 2.148031 1.851360 1.964830 2.033670 2.179262 2.389428 2.083818 2.703059 2.672748 2.735706 2.690484 2.968411 2.898230 2.877186 2.924068 2.704904 3.093485 3.094483 3.124793 3.013826 2.722973 2.837800 2.873485 2.840525 2.633049 2.608176 2.575660 2.620177 2.597706 2.653760 2.734866 2.671288 2.612201 2.646608 2.842093 2.812093 2.652693 2.854981 3.013133 2.786910 2.798044 3.339536 3.552276 2.973301 5.158464 57.397464 57.412239 57.411459 57.408724 57.401377 57.399979 57.391838 57.387273 57.380839 57.377771 80.072614 80.075232 105.846175 5.740599836539D+02 PT1375.200S 2018-02-23T11:04:30.000+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 O N N 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 -0.276344 -0.371710 -0.374427 0.361921 -0.466800 -0.444991 -0.427182 -0.402587 -0.767055 -0.357947 0.142808 -0.362245 -0.709074 0.202311 0.205734 0.221650 0.222223 0.215516 0.217816 0.208527 0.210342 0.215765 0.250018 0.217334 0.192594 0.192638 0.317852 0.321454 0.197965 0.197571 0.214103 0.220265 0.213954 0.00000 -9.93871 -9.92762 -9.90271 -9.89754 -9.89425 -9.89416 -9.88600 -9.88415 -0.93653 -0.84857 -0.81263 -0.75290 -0.71989 -0.67251 -0.62990 -0.62802 -0.61128 -0.56930 -0.54305 -0.51977 -0.48067 -0.45662 -0.44842 -0.43133 -0.42666 -0.41735 -0.40296 -0.40037 -0.38116 -0.36842 -0.36035 -0.34804 -0.34075 -0.33110 -0.32684 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13250 0.85925 0.96915 0.85027 1.02112 1.27196 1.09274 0.24596 0.45452 0.41516 1.15910 0.83129 0.81718 0.69468 0.94177 0.97507 1.21216 0.06505 0.18915 0.48849 1.15909 0.83130 0.81742 0.69181 0.95720 0.96135 1.21154 0.11242 0.14331 0.48282 1.17437 0.81401 0.72348 0.50434 0.86380 0.84521 0.86000 -0.02651 -0.04632 -0.06069 1.17431 0.81413 0.71989 0.67114 0.85637 0.89524 0.90055 0.04867 0.17539 0.19577 1.17432 0.81421 0.72812 0.65260 0.77802 0.91125 0.94139 0.06835 0.13552 0.22784 1.17433 0.81418 0.72838 0.64686 0.77645 0.92088 0.93128 0.05436 0.17308 0.20163 1.17428 0.81419 0.72179 0.63213 0.86036 0.89165 0.90643 0.05158 0.16154 0.18654 1.17424 0.81427 0.72259 0.71656 0.93551 0.91679 0.85830 0.24374 0.22925 0.13678 1.17431 0.81423 0.72400 0.61842 0.85790 0.89148 0.90063 0.03753 0.15461 0.17362 1.17448 0.81447 0.79003 0.13429 0.86957 0.85012 0.77991 0.07363 0.19356 0.17042 1.17431 0.81428 0.72413 0.60910 0.85415 0.89226 0.90327 0.04707 0.16452 0.17636 1.17426 0.81436 0.72493 0.68489 0.87738 0.91200 0.91019 0.15696 0.22132 0.21897 0.51301 0.28796 0.51303 0.29228 0.51492 0.26661 0.51585 0.25677 0.51469 0.26516 0.51489 0.26809 0.51494 0.27787 0.51587 0.28100 0.51077 0.28117 0.50877 0.24061 0.51198 0.27419 0.51337 0.29863 0.51336 0.29813 0.49297 0.18509 0.49289 0.18352 0.51405 0.28991 0.51412 0.29055 0.51088 0.27871 0.51120 0.27125 0.51086 0.27865 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 O N N 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 -0.312630 -0.373926 -0.368261 0.348317 -0.451465 -0.431623 -0.421447 -0.400493 -0.748030 -0.346712 0.149530 -0.359438 -0.695250 0.199026 0.194690 0.218469 0.227381 0.220149 0.217020 0.207192 0.203127 0.208058 0.250623 0.213831 0.188003 0.188506 0.321947 0.323590 0.196039 0.195334 0.210414 0.217544 0.210482 0.00000 2.07264371e+00 4.44720945e-01 -1.80945393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2681 1.1304 -0.4599 5.4076 -112.5541 -73.7680 -81.7220 -7.0472 1.5932 -0.5824 -23.2060 15.5800 7.6260 -7.0472 1.5932 -0.5824 123.1394 -7.7010 -5.9363 -32.8811 33.1634 -2.8594 -11.7971 -1.9275 -0.3955 3.9942 -5885.1353 -405.3005 -319.3828 -168.7068 56.0013 34.9542 2.0480 18.4014 1.8547 -845.2675 -884.6977 -134.5864 -5.3795 12.7074 7.0797 0 -577.0503108 3.737E-9 2.723E-5 -17.2531232,11.5833773,5.6697459,-5.2394058,1.1845346,-0.4330025 C01[X(C10H20N2O1)] 2.0726437 0.4447209 -0.1809454 @ -0.000061898 -0.000012316 0.000033206 0.000029969 0.000027195 -0.000032365 0.000091745 -0.000027646 0.000107218 0.000005657 0.000011123 -0.000048325 0.000023183 0.000016457 0.000011949 0.000038461 -0.000043366 -0.000002431 -0.000036465 0.000034010 -0.000054652 -0.000034321 -0.000014236 0.000015204 -0.000010888 -0.000026427 0.000087386 -0.000006491 0.000007168 -0.000008226 0.000027937 -0.000012675 -0.000095560 0.000010673 -0.000008042 0.000008030 0.000018580 0.000000489 0.000000994 -0.000019994 -0.000004545 0.000016281 -0.000020109 -0.000003297 -0.000006731 -0.000005804 0.000031037 0.000016280 -0.000001358 -0.000009683 -0.000014219 -0.000013201 -0.000013454 0.000013437 -0.000000943 0.000004476 0.000009030 -0.000001879 0.000001234 0.000000846 -0.000005037 -0.000010655 -0.000003873 0.000007032 0.000007283 -0.000005175 0.000009624 0.000001341 -0.000010874 0.000020578 -0.000014777 -0.000005396 0.000003149 0.000003406 -0.000004301 0.000002020 0.000008835 0.000009108 -0.000013874 -0.000015121 0.000028794 -0.000042083 0.000020257 -0.000052493 -0.000003583 0.000007180 -0.000000140 -0.000003050 0.000005106 -0.000010146 -0.000004099 0.000011849 -0.000011604 -0.000000181 -0.000000909 0.000005104 -0.000003348 0.000018704 0.000003648 164.11979999999994 AuxInfo=1/0/N:13,9,12,10,8,5,6,7,11,4,2,3,1/E:(7,8)(11,12)/CRV:9.3,13.1/rA:33O1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s4;s8;s1s2s3;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s2;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000257062 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,9,12,10,8,5,6,7,11,4,2,3,1/E:(7,8)(11,12)/CRV:9.3,13.1/rA:33O1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s4;s8;s1s2s3;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s2;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11343.inp" -scrdir="/scratch/" chk=000257062-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 000257062 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 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000259 0.000057 0.025098 0.008486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.384615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.6854235399 170 392 170 51 51 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 33 33 33 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 0 164.11979999999994 AuxInfo=1/0/N:13,9,12,10,8,5,6,7,11,4,2,3,1/E:(7,8)(11,12)/CRV:9.3,13.1/rA:33O1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s4;s8;s1s2s3;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s2;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336618 0.000000 2.337151 2.353704 0.000000 4.190010 2.497275 2.499353 0.000000 5.671947 3.849158 3.829876 1.556671 0.000000 3.707008 1.472213 2.843640 1.555406 2.549073 0.000000 3.699687 2.828481 1.470442 1.557584 2.515036 2.497696 0.000000 6.657234 4.552376 5.117134 2.637138 1.546481 3.130921 3.951429 0.000000 4.445973 3.069220 3.047500 1.549145 2.568795 2.555260 2.542817 3.171337 0.000000 8.081097 6.002880 6.387227 3.994358 2.567450 4.548922 5.074455 1.546291 4.568885 0.000000 1.272284 1.393866 1.393750 2.935533 4.401155 2.547366 2.537378 5.419075 3.381477 6.822459 0.000000 9.183810 6.983492 7.687827 5.217981 3.955768 5.546336 6.462348 2.582138 5.580530 1.545682 7.961154 0.000000 10.578296 8.407691 8.959390 6.543528 5.142768 6.947774 7.646018 3.960540 6.966809 2.575403 9.334817 1.544024 0.000000 6.205872 4.649610 4.130205 2.175560 1.110606 3.500722 2.724970 2.171437 2.790462 2.767424 4.962069 4.217604 5.225839 0.000000 5.845734 4.069774 4.011395 2.183785 1.111356 2.785952 2.680751 2.171201 3.517341 2.783982 4.591478 4.224493 5.243067 1.776761 0.000000 4.211264 2.142048 3.308260 2.185480 2.662001 1.113016 2.808195 3.263648 3.504660 4.446231 3.098830 5.481364 6.767151 3.687245 2.440961 0.000000 4.413429 2.102189 3.824372 2.194144 2.886057 1.105476 3.470010 2.893018 2.738675 4.352046 3.375561 5.076041 6.555534 3.882168 3.289805 1.786567 0.000000 4.424478 3.822115 2.106720 2.190915 2.812966 3.468611 1.106755 4.276403 2.722411 5.240320 3.380436 6.674518 7.762935 2.562864 3.110877 3.829730 4.329142 0.000000 4.185460 3.269281 2.139519 2.187013 2.637060 2.796677 1.112557 4.111106 3.496462 5.026886 3.071831 6.471876 7.538247 2.923347 2.321528 2.648665 3.827529 1.787212 0.000000 6.795964 4.764900 5.348519 2.883036 2.190266 3.493121 4.305882 1.107981 2.829999 2.174071 5.609916 2.805764 4.241721 2.542583 3.095393 3.926402 3.079568 4.510624 4.715523 0.000000 6.493285 4.229141 5.273574 2.906503 2.191395 2.804041 4.287802 1.109037 3.570799 2.173162 5.308159 2.798702 4.239754 3.096184 2.527393 2.808226 2.326373 4.848445 4.371802 1.777554 0.000000 5.193733 4.072200 3.515956 2.196392 2.778706 3.520210 2.831579 3.452745 1.106318 4.612788 4.163735 5.680604 6.941330 2.542709 3.776429 4.348649 3.758123 2.558357 3.782439 3.021813 4.128421 0.000000 3.682508 2.780382 2.689312 2.201712 3.530801 2.836272 2.756921 4.206499 1.103272 5.645852 2.822311 6.630595 8.044468 3.773119 4.357531 3.878980 3.100232 2.988012 3.814364 3.866106 4.463241 1.788197 0.000000 5.099052 3.453489 4.012311 2.205644 2.879101 2.797649 3.515626 2.902686 1.104572 4.325980 4.085127 5.067204 6.523879 3.234121 3.894903 3.763780 2.522207 3.772013 4.359185 2.282727 3.177429 1.787712 1.783963 0.000000 8.194627 6.143686 6.483199 4.269579 2.790415 4.685664 5.142913 2.182787 5.153826 1.110330 6.937561 2.180133 2.803968 3.080264 2.545265 4.319532 4.636318 5.386069 4.853013 3.091994 2.532689 5.261623 6.187334 5.057046 0.000000 8.439876 6.525581 6.550250 4.257731 2.795358 5.129039 5.165191 2.181118 4.673632 1.110259 7.174703 2.179732 2.799766 2.533095 3.117042 5.119285 5.054782 5.093036 5.172935 2.526627 3.090524 4.450841 5.773751 4.547807 1.775920 0.000000 2.499308 1.019324 3.254360 3.417462 4.690431 2.169741 3.846292 5.180856 3.834484 6.638027 2.037835 7.467733 8.922743 5.558221 4.894088 2.705308 2.406618 4.835652 4.231786 5.347567 4.684752 4.892420 3.457171 4.012395 6.783953 7.257597 0.000000 2.504649 3.256165 1.019167 3.417680 4.660330 3.861828 2.171675 6.018781 3.800911 7.227235 2.040640 8.575410 9.801993 4.795117 4.808362 4.276102 4.836132 2.413396 2.714056 6.223682 6.248174 4.076582 3.327520 4.823165 7.306170 7.292188 4.060782 0.000000 9.274569 7.113057 7.836515 5.339736 4.245600 5.748714 6.679684 2.805508 5.386837 2.178332 8.082693 1.109260 2.181891 4.420189 4.763166 5.890996 5.173156 6.823734 6.867183 2.572537 3.116170 5.425273 6.411875 4.730966 3.093905 2.535007 7.572182 8.713878 0.000000 9.057706 6.770576 7.785015 5.353765 4.245522 5.362810 6.666121 2.811083 5.813247 2.178723 7.878445 1.109255 2.181728 4.756709 4.412684 5.216447 4.772042 7.047972 6.632589 3.134289 2.570459 6.111807 6.791964 5.227966 2.532689 3.093871 7.126247 8.729698 1.774732 0.000000 10.703911 8.545278 9.069521 6.754644 5.298755 7.074728 7.734013 4.285408 7.399842 2.842518 9.458359 2.198324 1.106409 5.439654 5.163325 6.721910 6.780083 7.904808 7.466840 4.808367 4.466770 7.424945 8.469398 7.062071 2.618098 3.161295 9.065786 9.902603 3.108393 2.548101 0.000000 11.374110 9.149512 9.865829 7.409963 6.085130 7.710706 8.599648 4.779930 7.737310 3.538753 10.153297 2.204053 1.105428 6.220146 6.232452 7.560494 7.198696 8.749413 8.531546 4.931152 4.926766 7.750042 8.791733 7.177228 3.819813 3.816683 9.584245 10.736993 2.529735 2.529278 1.786859 0.000000 10.889403 8.820956 9.114363 6.743720 5.299129 7.373533 7.746140 4.281883 7.067872 2.842438 9.630449 2.198165 1.106397 5.146500 5.468079 7.261278 7.069975 7.704698 7.677665 4.460404 4.803657 6.867551 8.166016 6.700274 3.167620 2.613517 9.422631 9.888931 2.547821 3.108153 1.785767 1.786905 0.000000 C10H20N2O 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 0 164.11979999999994 AuxInfo=1/0/N:13,9,12,10,8,5,6,7,11,4,2,3,1/E:(7,8)(11,12)/CRV:9.3,13.1/rA:33O1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s4;s8;s1s2s3;s10;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s2;s3;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4547189 0.2664715 0.2584328 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= 7021 NPrTT= 34786 LenC2= 6391 LenP2D= 21354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.80D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -576.687868307644 -576.657721228742 0.030147078902 -576.918416357523 -0.260695128781 -576.848320568693 0.070095788830 -577.007970922231 -0.159650353538 -577.049770006012 -0.041799083781 -577.050187566944 -0.000417560932 -577.050254188140 -0.000066621195 -577.050255403231 -0.000001215091 -577.050326749903 -0.000071346672 -577.050326779750 -0.000000029847 -577.050326935838 -0.000000156088 -577.050327009853 -0.000000074016 -577.050327030424 -0.000000020571 -577.050327030816 -0.000000000392 -577.050327030867 -0.000000000050 -577.050327030852 0.000000000015 -577.050327031 17 5.740599645585e+02 -2.997959257397e+03 1.019163542268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150009. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.47D+02 6.67D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 7.01D+01 3.40D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 2.40D-01 6.34D-02. 98 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 1.19D-04 1.15D-03. 43 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 7.51D-09 1.46D-05. 5 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 7.98D-13 9.23D-08. 1 vectors produced by pass 6 Test12= 6.07D-15 1.00D-09 XBig12= 2.99D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 444 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.937 1.436 111.792 -2.067 -1.715 96.584 225.067 6.101 193.846 -5.726 -2.929 160.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1569S 2018-02-23T11:11:10.000+01:00 -18.70446 -14.00822 -14.00821 -10.00605 -9.93905 -9.93871 -9.92762 -9.90271 -9.89754 -9.89425 -9.89416 -9.88600 -9.88415 -0.93653 -0.84858 -0.81264 -0.75290 -0.71989 -0.67251 -0.62991 -0.62802 -0.61128 -0.56930 -0.54305 -0.51977 -0.48067 -0.45662 -0.44842 -0.43133 -0.42666 -0.41735 -0.40296 -0.40037 -0.38116 -0.36842 -0.36035 -0.34804 -0.34075 -0.33109 -0.32684 -0.32295 -0.31275 -0.30298 -0.29501 -0.28886 -0.28311 -0.28080 -0.27362 -0.20000 -0.19354 -0.19100 0.02284 0.05315 0.06901 0.07597 0.08790 0.08968 0.10141 0.10328 0.11346 0.11638 0.11846 0.12312 0.13040 0.13719 0.14892 0.15336 0.16028 0.16496 0.17202 0.17432 0.17575 0.18157 0.19571 0.19903 0.20258 0.21055 0.21535 0.21930 0.22961 0.23746 0.24165 0.24924 0.25830 0.26801 0.27532 0.29060 0.29392 0.29652 0.31070 0.31359 0.32103 0.32607 0.33485 0.34400 0.36364 0.37938 0.38734 0.39249 0.40555 0.40822 0.42287 0.42686 0.43548 0.47677 0.48322 0.49494 0.49771 0.50662 0.51243 0.52097 0.54211 0.56660 0.58441 0.60030 0.62946 0.67104 0.70319 0.74802 0.75662 0.80186 0.82839 0.83754 0.85224 0.85528 0.86864 0.89367 0.90221 0.93129 0.95840 0.96787 0.98627 0.99299 1.00029 1.02044 1.04030 1.06271 1.07816 1.07944 1.09771 1.11056 1.13356 1.15164 1.16364 1.17672 1.19366 1.19701 1.20879 1.23400 1.25960 1.28605 1.31583 1.36175 1.44005 1.47483 1.53392 1.67188 22.39326 22.46929 22.53582 22.59520 22.61028 22.62925 22.64701 22.66910 22.67718 22.69551 31.48133 31.49118 41.57486 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 O N N 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 -0.312628 -0.373887 -0.368232 0.348232 -0.451120 -0.431764 -0.421569 -0.400591 -0.748035 -0.346716 0.149500 -0.359437 -0.695257 0.198976 0.194641 0.218505 0.227406 0.220191 0.217056 0.207206 0.203138 0.208069 0.250614 0.213823 0.188009 0.188510 0.321943 0.323597 0.196041 0.195332 0.210416 0.217547 0.210484 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.312628 -0.051944 -0.044635 0.348232 -0.057503 0.014147 0.015677 0.009753 -0.075528 0.029804 0.149500 0.031936 -0.056810 0.00000 2.06931922e+00 4.73789738e-01 -1.39550117e-01 1.59937438e+02 1.43559998e+00 1.11791572e+02 -2.06677607e+00 -1.71531940e+00 9.65841753e+01 -3.5729 -0.0007 -0.0005 0.0004 10.9100 12.9523 40.5499 46.7677 66.9654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5124 46.2743 66.9414 95.1909 113.5374 125.4076 132.6197 169.3178 205.4118 224.9024 234.0262 240.4832 305.9670 333.7490 365.2064 402.9462 435.2421 463.0818 481.8612 531.9629 561.6534 567.0767 704.8617 710.6683 726.5461 748.2647 780.7232 828.9089 855.1241 889.6688 920.2801 922.4470 937.4532 965.1216 1005.4853 1012.1586 1048.5508 1057.7459 1076.2078 1082.1448 1111.9952 1149.9680 1176.2620 1183.2546 1198.6084 1211.3052 1231.4826 1254.0736 1267.0645 1275.3475 1289.8810 1294.2322 1308.4499 1330.6624 1347.6570 1350.6096 1355.9094 1388.9079 1391.2227 1403.2967 1409.6205 1442.2138 1455.1054 1463.0870 1469.2787 1472.1459 1478.0033 1478.9974 1481.7285 1487.1062 1494.6936 1498.8825 1656.3482 2922.2508 2932.4145 2946.3168 2952.9194 2964.0467 2972.5836 2972.7128 2983.1825 2991.5174 2996.4112 3018.0523 3022.0720 3028.8556 3043.4106 3069.2890 3072.4753 3074.3505 3091.9988 3582.2968 3586.0125 2.9356 1.9075 4.0255 3.6914 1.9520 2.2311 2.7872 1.7436 1.6767 3.7496 1.1406 3.2492 2.5156 2.3433 3.1341 2.1356 3.5703 2.7663 1.2757 2.2421 1.3335 5.4195 3.9871 8.2953 1.0720 1.1535 4.9180 1.2772 2.7540 1.8861 1.7130 1.5535 1.7331 1.5736 1.7341 3.2048 2.2720 2.1699 2.3424 1.6079 2.2087 2.6188 1.8945 2.1650 1.8710 1.4480 1.3350 1.3895 1.4280 1.5935 1.1122 1.1624 1.4006 1.5623 1.5604 1.4825 1.5289 1.2167 1.3294 1.5321 1.3804 1.8614 1.0795 1.0718 1.0747 1.0588 1.0449 1.0712 1.0647 1.0857 1.0833 1.4251 4.4223 1.0684 1.0673 1.0593 1.0588 1.0595 1.0516 1.0442 1.0375 1.0962 1.1001 1.1020 1.0951 1.0941 1.1041 1.1008 1.0993 1.0983 1.0988 1.0764 1.0783 0.0028 0.0024 0.0106 0.0197 0.0148 0.0207 0.0289 0.0295 0.0417 0.1117 0.0368 0.1107 0.1388 0.1538 0.2463 0.2043 0.3985 0.3495 0.1745 0.3738 0.2478 1.0268 1.1671 2.4684 0.3334 0.3805 1.7662 0.5170 1.1865 0.8796 0.8548 0.7788 0.8974 0.8636 1.0329 1.9344 1.4718 1.4304 1.5984 1.1094 1.6091 2.0404 1.5444 1.7860 1.5837 1.2518 1.1928 1.2876 1.3507 1.5271 1.0902 1.1472 1.4128 1.6298 1.6697 1.5933 1.6561 1.3829 1.5160 1.7776 1.6161 2.2811 1.3467 1.3518 1.3669 1.3519 1.3448 1.3805 1.3773 1.4146 1.4259 1.8864 7.1483 5.3755 5.4074 5.4178 5.4396 5.4841 5.4749 5.4366 5.4398 5.7797 5.8197 5.9140 5.8929 5.9136 6.0252 6.1097 6.1141 6.1163 6.1895 8.1385 8.1697 1.0625 0.2660 1.2224 0.2496 0.0388 0.1198 0.0833 0.5813 1.7248 1.9962 0.2155 10.7197 0.6791 1.3666 3.4987 0.6400 6.2075 6.7337 4.2401 59.1958 147.0395 2.3930 13.0515 47.2722 12.1531 0.1373 1.6744 2.3104 1.9238 7.2958 1.7254 4.4048 0.7097 1.0206 2.6662 2.8492 18.4876 4.5251 0.5328 4.4297 17.3213 65.2649 3.9376 0.5447 0.6721 1.5309 8.6761 1.0603 15.5541 95.3865 0.6240 1.4608 0.8982 3.8600 3.4392 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