Gaussian 09 GINC-KIMIK2032 CBGUSER 000157298 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:8,9,13,15,16,12,7,10,4,6,11,5,14,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCC3C3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s2s10;s7s11;s6;s1s2s3;s3;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28183.inp" -scrdir="/scratch/" chk=000157298.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000157298 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 15 15 15 16 16 16 14 11 14 30 14 15 16 5 8 9 17 6 7 10 13 12 18 19 20 21 22 23 24 11 25 12 26 27 28 29 31 32 33 34 35 36 1.2329 1.4171 1.3971 1.014 1.4144 1.4574 1.4614 1.4935 1.5392 1.5392 1.094 1.3949 1.3948 1.395 1.4935 1.395 1.0867 1.0953 1.0955 1.0958 1.0957 1.0956 1.0953 1.3839 1.0871 1.384 1.0787 1.0951 1.096 1.0951 1.0938 1.0938 1.0927 1.0942 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 14 15 5 5 5 8 8 9 4 4 6 5 5 10 5 5 12 4 4 4 19 19 20 4 4 4 22 22 23 6 6 11 2 2 10 7 7 11 6 6 6 27 27 28 1 1 2 3 3 3 31 31 32 3 3 3 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 30 30 15 16 16 8 9 17 9 17 17 6 7 7 10 13 13 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 10 12 12 11 26 26 27 28 29 28 29 29 2 3 3 31 32 33 32 33 33 34 35 36 35 36 36 127.6122 113.7329 118.6549 122.1209 122.1194 115.7597 112.8464 112.8633 110.9831 109.9189 104.8192 104.8143 120.9652 119.0314 120.0033 119.994 120.9516 119.0543 119.9945 121.2413 118.7642 111.9558 110.6142 110.7649 107.6396 107.8494 107.8545 110.7718 110.6125 111.9547 107.8525 107.8477 107.6392 119.2211 120.3616 120.4174 119.2363 119.1945 121.5692 119.2179 114.915 125.867 110.8941 111.431 110.8903 106.6506 110.1612 106.6477 124.2887 121.8078 113.8937 108.8054 108.8156 111.2495 109.8521 109.0578 109.0483 110.4467 109.293 109.466 108.8526 108.7327 110.038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 30 30 11 11 30 30 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 8 8 9 9 17 17 5 5 5 9 9 9 17 17 17 5 5 5 8 8 8 17 17 17 4 4 7 7 4 4 6 6 5 5 13 13 5 5 5 10 10 10 5 5 18 18 6 6 25 25 2 2 10 10 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 13 13 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12 12 10 12 10 12 1 3 1 3 1 2 1 2 31 32 33 31 32 33 34 35 36 34 35 36 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 12 18 12 18 11 25 11 25 27 28 29 27 28 29 11 26 11 26 2 12 2 12 7 26 7 26 179.9629 -0.0008 -0.0307 -179.9943 -1.1268 -179.9999 178.8664 -0.0066 0.0037 178.9081 179.9947 -1.1009 -120.4087 119.9198 -0.2419 59.5998 -60.0717 179.7666 -178.2353 62.0361 -58.5457 1.7562 -117.9724 121.4458 -117.2865 62.6757 117.3427 -62.695 0.0257 179.988 -65.1988 174.7538 55.2187 61.7504 -58.2971 -177.8322 173.9098 53.8623 -65.6728 -55.2259 -174.7618 65.1932 177.8343 58.2985 -61.7465 65.6718 -53.8641 -173.909 179.9713 -0.026 0.0095 -179.9879 -179.9721 0.0633 -0.0095 -179.9741 -0.0047 -179.994 179.9927 0.0034 61.3743 -179.9842 -61.3489 -118.6231 0.0184 118.6537 0.0048 -179.8749 179.9702 0.0906 -179.9628 -0.0001 0.0265 179.9893 179.9628 -0.1719 0.0 179.8653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8263 LenP2D= 26798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.67D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00267 0.00852 0.00852 0.00878 0.00932 0.01059 0.01465 0.01500 0.01601 0.01606 0.01640 0.01644 0.01731 0.02030 0.02156 0.02157 0.02179 0.02221 0.02234 0.02282 0.03879 0.04660 0.05419 0.05430 0.05474 0.05478 0.05718 0.07019 0.07067 0.07231 0.07341 0.07529 0.07701 0.13552 0.15696 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16072 0.16355 0.16828 0.18337 0.22203 0.22912 0.23555 0.24119 0.24434 0.24740 0.25000 0.25000 0.25178 0.26561 0.28360 0.28590 0.32729 0.33374 0.33736 0.34119 0.34154 0.34165 0.34181 0.34208 0.34210 0.34233 0.34247 0.34277 0.34325 0.34344 0.34361 0.34378 0.34431 0.34529 0.35113 0.35190 0.35647 0.36737 0.37393 0.38731 0.41725 0.42825 0.43502 0.45308 0.45812 0.46292 0.46605 0.47697 0.48278 0.57923 0.85240 RFO step: Lambda=-2.04266664D-06. 1 2 3 0.00258556 0.00000534 0.00000000 0.00000319 0.00000046 0.00000046 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 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 2.40263 2.69110 2.65553 1.92820 2.65517 2.77958 2.77659 2.89895 2.93593 2.93586 2.09024 2.69948 2.67933 2.67294 2.87816 2.66157 2.07323 2.08943 2.09092 2.08857 2.08856 2.09091 2.08941 2.68392 2.07809 2.67991 2.06148 2.09108 2.08593 2.09107 2.09276 2.09276 2.08013 2.08152 2.09807 2.09739 2.22794 1.99971 2.05554 2.06254 2.15635 2.06429 1.94726 1.94759 1.89311 1.93199 1.87006 1.87003 2.13673 2.08941 2.05704 2.07990 2.13071 2.07258 2.15047 2.07620 2.05651 1.93769 1.93173 1.94013 1.88207 1.87848 1.89161 1.94013 1.93169 1.93780 1.89160 1.87847 1.88201 2.13236 2.06932 2.08150 2.04321 2.16565 2.07432 2.07227 2.12576 2.08516 1.95250 1.93453 1.95247 1.87661 1.86715 1.87660 2.15623 2.13161 1.99534 1.93879 1.93898 1.88334 1.89939 1.90176 1.90090 1.89920 1.96207 1.95968 1.86883 1.86764 1.90184 3.14127 -0.00043 0.00346 -3.13825 -0.00612 3.13427 3.13159 -0.01120 -0.01135 3.13143 3.13384 -0.00657 -2.08331 2.08287 0.00025 1.05488 -1.06213 3.13844 -3.11670 1.09941 -1.05257 0.02850 -2.03858 2.09263 -2.05467 1.08637 2.05717 -1.08498 0.00118 -3.14097 -1.10129 3.09238 0.98925 1.07878 -1.01073 -3.11386 3.11223 1.02272 -1.08041 -0.98957 -3.09267 1.10104 3.11372 1.01063 -1.07885 1.08025 -1.02285 -3.11233 3.14118 -0.00050 0.00013 -3.14154 -3.14104 0.00022 0.00002 3.14128 -0.00015 3.14145 3.14152 -0.00006 1.04749 -3.14139 -1.04711 -2.09418 0.00012 2.09440 -0.00016 3.14072 -3.14142 -0.00055 3.14149 0.00001 -0.00011 -3.14159 -3.14133 0.00095 0.00014 -3.14076 0.00034 -0.00011 -0.00031 0.00004 -0.00026 0.00004 -0.00006 -0.00013 -0.00014 -0.00014 -0.00002 -0.00014 -0.00009 0.00004 -0.00007 -0.00009 -0.00002 0.00001 -0.00006 -0.00005 -0.00005 -0.00006 0.00001 -0.00012 -0.00006 -0.00005 0.00000 -0.00005 -0.00004 -0.00005 -0.00008 -0.00009 -0.00013 -0.00005 -0.00004 -0.00003 -0.00022 0.00008 0.00014 0.00020 -0.00023 0.00003 -0.00002 -0.00003 0.00007 0.00003 -0.00003 -0.00002 -0.00006 -0.00012 0.00018 -0.00008 0.00004 0.00004 -0.00012 0.00004 0.00007 0.00006 0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00006 -0.00002 -0.00002 -0.00004 -0.00006 0.00006 0.00000 0.00026 -0.00035 0.00009 0.00000 0.00003 -0.00003 0.00000 0.00005 0.00000 -0.00004 0.00003 -0.00005 -0.00018 0.00022 -0.00005 -0.00006 -0.00010 -0.00001 0.00007 0.00004 0.00006 0.00011 0.00001 0.00001 -0.00005 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00004 0.00005 0.00005 -0.00004 0.00005 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00005 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00012 0.00011 0.00014 0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00015 -0.00056 0.00005 -0.00075 0.00015 -0.00024 -0.00019 -0.00056 -0.00058 -0.00017 -0.00028 -0.00030 0.00004 -0.00022 -0.00028 -0.00008 0.00000 -0.00022 -0.00018 -0.00018 -0.00022 -0.00001 -0.00030 -0.00020 0.00002 -0.00010 -0.00017 -0.00019 -0.00017 -0.00028 -0.00031 -0.00038 -0.00017 -0.00015 -0.00013 -0.00037 -0.00005 0.00042 0.00081 -0.00104 0.00023 -0.00017 -0.00019 0.00126 -0.00008 -0.00041 -0.00040 -0.00019 -0.00047 0.00066 -0.00031 0.00023 0.00009 -0.00048 0.00011 0.00037 0.00039 0.00009 0.00002 -0.00033 0.00006 -0.00026 0.00003 0.00008 0.00039 -0.00026 0.00006 -0.00033 -0.00016 0.00035 -0.00018 0.00075 -0.00097 0.00022 0.00007 0.00034 -0.00040 0.00009 0.00023 0.00011 -0.00042 0.00037 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-0.00296 -0.00271 -0.00260 -0.00218 -0.00193 -0.00182 -0.00005 0.00004 -0.00009 0.00000 0.00000 0.00003 0.00004 0.00007 0.00008 0.00002 -0.00001 -0.00006 0.00024 -0.00008 -0.00038 0.00032 0.00001 -0.00030 0.00002 0.00012 -0.00001 0.00009 -0.00008 -0.00002 -0.00002 0.00004 0.00003 -0.00006 -0.00003 -0.00013 2.40308 2.69095 2.65498 1.92825 2.65441 2.77973 2.77635 2.89877 2.93536 2.93528 2.09005 2.69920 2.67902 2.67298 2.87794 2.66128 2.07315 2.08942 2.09069 2.08839 2.08838 2.09069 2.08940 2.68362 2.07789 2.67992 2.06138 2.09091 2.08574 2.09090 2.09247 2.09245 2.07974 2.08135 2.09792 2.09726 2.22757 1.99965 2.05596 2.06336 2.15530 2.06452 1.94710 1.94741 1.89438 1.93191 1.86964 1.86961 2.13655 2.08894 2.05770 2.07958 2.13094 2.07266 2.15000 2.07630 2.05689 1.93808 1.93183 1.94015 1.88174 1.87854 1.89135 1.94016 1.93178 1.93820 1.89134 1.87853 1.88167 2.13220 2.06967 2.08131 2.04397 2.16467 2.07455 2.07234 2.12609 2.08476 1.95259 1.93476 1.95258 1.87618 1.86753 1.87618 2.15577 2.13212 1.99529 1.93832 1.93826 1.88339 1.89977 1.90211 1.90135 1.90015 1.96208 1.95974 1.86851 1.86735 1.90140 3.14113 -0.00065 0.00366 -3.13812 -0.00785 3.13722 3.12950 -0.00862 -0.00879 3.12938 3.13726 -0.00776 -2.08230 2.08422 0.00145 1.05508 -1.06159 3.13883 -3.11844 1.09744 -1.05401 0.02761 -2.03970 2.09204 -2.05470 1.08637 2.05749 -1.08463 0.00132 -3.14080 -1.09823 3.09554 0.99266 1.08143 -1.00798 -3.11086 3.11411 1.02470 -1.07818 -0.99294 -3.09578 1.09803 3.11076 1.00792 -1.08146 1.07807 -1.02478 -3.11415 3.14113 -0.00046 0.00004 -3.14154 -3.14104 0.00025 0.00006 3.14135 -0.00007 3.14147 3.14152 -0.00013 1.04773 -3.14147 -1.04750 -2.09386 0.00013 2.09410 -0.00014 3.14084 -3.14143 -0.00046 3.14141 -0.00001 -0.00013 -3.14155 -3.14130 0.00090 0.00011 -3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000079 0.009998 0.002586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.498992e-06 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 15 15 15 16 16 16 14 11 14 30 14 15 16 5 8 9 17 6 7 10 13 12 18 19 20 21 22 23 24 11 25 12 26 27 28 29 31 32 33 34 35 36 1.2714 1.4241 1.4052 1.0204 1.4051 1.4709 1.4693 1.5341 1.5536 1.5536 1.1061 1.4285 1.4178 1.4145 1.5231 1.4084 1.0971 1.1057 1.1065 1.1052 1.1052 1.1065 1.1057 1.4203 1.0997 1.4181 1.0909 1.1066 1.1038 1.1065 1.1074 1.1074 1.1008 1.1015 1.1103 1.1099 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 11 11 14 14 14 15 5 5 5 8 8 9 4 4 6 5 5 10 5 5 12 4 4 4 19 19 20 4 4 4 22 22 23 6 6 11 2 2 10 7 7 11 6 6 6 27 27 28 1 1 2 3 3 3 31 31 32 3 3 3 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 30 30 15 16 16 8 9 17 9 17 17 6 7 7 10 13 13 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 10 12 12 11 26 26 27 28 29 28 29 29 2 3 3 31 32 33 32 33 33 34 35 36 35 36 36 127.6515 114.5747 117.7735 118.1748 123.5497 118.2753 111.5701 111.5884 108.4671 110.6949 107.1467 107.1446 122.4257 119.7145 117.8598 119.1693 122.0806 118.7501 123.2131 118.9573 117.8296 111.0212 110.68 111.1614 107.8348 107.6289 108.3813 111.1613 110.6778 111.0278 108.3808 107.6285 107.8312 122.1755 118.5634 119.2611 117.0673 124.0827 118.85 118.7323 121.7969 119.4707 111.87 110.8402 111.8684 107.5217 106.9799 107.5213 123.5429 122.1324 114.3246 111.0847 111.0952 107.9075 108.8271 108.9627 108.9134 108.8161 112.4185 112.2812 107.0762 107.0077 108.9673 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 30 30 11 11 30 30 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 8 8 9 9 17 17 5 5 5 9 9 9 17 17 17 5 5 5 8 8 8 17 17 17 4 4 7 7 4 4 6 6 5 5 13 13 5 5 5 10 10 10 5 5 18 18 6 6 25 25 2 2 10 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 13 13 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12 10 12 10 12 1 3 1 3 1 2 1 2 31 32 33 31 32 33 34 35 36 34 35 36 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 13 10 13 12 18 12 18 11 25 11 25 27 28 29 27 28 29 11 26 11 26 2 12 2 12 7 26 7 179.9818 -0.0248 0.1983 -179.8083 -0.3504 179.5807 179.427 -0.6419 -0.6503 179.4175 179.556 -0.3762 -119.3648 119.3396 0.0145 60.4399 -60.8556 179.8192 -178.5738 62.9915 -60.3077 1.6327 -116.8019 119.8988 -117.7238 62.2442 117.8671 -62.165 0.0675 -179.9645 -63.0995 177.1803 56.6797 61.8094 -57.9107 -178.4113 178.3177 58.5976 -61.903 -56.6984 -177.1968 63.0847 178.4031 57.9047 -61.8138 61.8935 -58.6049 -178.3234 179.9761 -0.0285 0.0075 -179.9971 -179.9683 0.0128 0.0012 179.9822 -0.0085 179.9919 179.9959 -0.0037 60.0168 -179.9885 -59.9953 -119.9877 0.0069 120.0002 -0.0091 179.95 -179.9903 -0.0312 179.9943 0.0006 -0.0061 -179.9999 -179.9852 0.0547 0.0081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:8,9,13,15,16,12,7,10,4,6,11,5,14,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCC3C3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s2s10;s7s11;s6;s1s2s3;s3;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326459 0.000000 2.314846 2.356457 0.000000 6.547405 5.678271 7.939857 0.000000 5.182069 4.184962 6.457726 1.493468 0.000000 5.273924 3.690992 6.047449 2.513909 1.394858 0.000000 4.099049 3.690721 5.730553 2.489548 1.394831 2.415982 0.000000 7.029248 6.426414 8.583865 1.539180 2.526763 3.589863 3.094001 0.000000 7.038104 6.427864 8.585756 1.539231 2.527053 3.590546 3.094524 2.520436 0.000000 4.326770 2.416413 4.751383 3.791717 2.415979 1.394959 2.789697 4.751763 4.752722 0.000000 2.958397 1.417109 3.724504 4.261183 2.767853 2.397066 2.397128 5.055248 5.056268 1.383897 0.000000 2.776619 2.415974 4.340887 3.775635 2.415985 2.789707 1.394986 4.389244 4.390092 2.415784 1.383987 0.000000 6.699914 4.905896 7.229189 2.931402 2.513768 1.493500 3.791591 4.004412 4.004969 2.489976 3.759478 4.283072 0.000000 1.232867 1.397063 1.414362 6.619548 5.157523 4.918873 4.341015 7.239368 7.241075 3.746059 2.525186 2.946579 6.226270 0.000000 2.845208 3.728083 1.457402 9.121703 7.667878 7.393335 6.783978 9.678240 9.686408 6.144056 5.018041 5.395441 8.632402 2.513256 0.000000 3.646280 2.757615 1.461379 8.390858 6.900592 6.204367 6.438960 9.136815 9.132106 4.817671 4.151033 5.116198 7.157774 2.516734 2.472017 0.000000 7.325795 6.167138 8.498232 1.094039 2.144190 2.608762 3.403952 2.104136 2.104114 4.000521 4.773729 4.559082 2.415821 7.249338 9.762158 8.783477 0.000000 4.481077 4.555240 6.389466 2.709523 2.167669 3.408974 1.086709 2.974250 2.973998 3.876223 3.375501 2.141468 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0.72463 0.71706 0.92683 0.89972 0.92789 0.24222 0.21133 0.22656 1.17441 0.81443 0.78854 0.11032 0.85199 0.86956 0.80008 0.07454 0.07196 0.15467 1.17422 0.81438 0.73505 0.69194 0.82849 0.92617 0.95007 0.12262 0.20555 0.19202 1.17422 0.81438 0.73431 0.70583 0.96068 0.79490 0.95431 0.24973 0.08346 0.20401 0.52677 0.23918 0.52222 0.23603 0.51586 0.26744 0.51594 0.27217 0.51505 0.26056 0.51508 0.26055 0.51591 0.27219 0.51587 0.26748 0.52174 0.24874 0.51059 0.17421 0.51352 0.25152 0.51697 0.25442 0.51353 0.25155 0.50436 0.17915 0.51806 0.25735 0.51808 0.25733 0.50801 0.20931 0.51403 0.24020 0.51729 0.24692 0.51727 0.24749 -1.6217 4.1860 0.0182 4.4892 -75.1356 -94.5695 -101.0084 -9.9584 -0.0613 -0.0431 15.1022 -4.3317 -10.7705 -9.9584 -0.0613 -0.0431 -109.5662 8.1359 -0.0587 -1.6288 29.7907 0.1037 -8.0815 0.4233 0.0850 -0.1596 -5495.6846 -985.0210 -295.2787 -21.9451 -1.2351 -4.4914 -0.2716 -0.0928 0.0435 -1185.3301 -1095.9218 -224.8272 0.8383 -0.0110 20.6737 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 0 200.1518999999999 AuxInfo=1/0/N:8,9,13,15,16,12,7,10,4,6,11,5,14,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCC3C3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s2s10;s7s11;s6;s1s2s3;s3;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359171 0.000000 2.343283 2.361242 0.000000 6.774414 5.822783 8.110648 0.000000 5.364441 4.288882 6.585537 1.534059 0.000000 5.400696 3.746822 6.106914 2.596932 1.428505 0.000000 4.264093 3.768370 5.852228 2.553400 1.417838 2.438003 0.000000 7.234715 6.547463 8.739295 1.553625 2.553334 3.661442 3.135559 0.000000 7.237578 6.548431 8.737473 1.553590 2.553583 3.662730 3.135209 2.556042 0.000000 4.378056 2.426074 4.761498 3.879058 2.451721 1.414461 2.780532 4.817993 4.819326 0.000000 2.978465 1.424071 3.733932 4.400590 2.867373 2.481416 2.432120 5.161662 5.162567 1.420271 0.000000 2.901382 2.510492 4.461102 3.873559 2.486293 2.858126 1.408444 4.450274 4.450512 2.443776 1.418146 0.000000 6.828527 4.948631 7.257017 3.059994 2.582908 1.523059 3.857698 4.138421 4.140121 2.528401 3.855920 4.380220 0.000000 1.271416 1.405247 1.405053 6.815007 5.309558 5.008089 4.480034 7.414156 7.414971 3.772156 2.539203 3.077813 6.299559 0.000000 2.784522 3.716856 1.470889 9.270088 7.773222 7.441776 6.873802 9.808597 9.810205 6.142767 4.995796 5.466163 8.661076 2.467652 0.000000 3.696853 2.796483 1.469310 8.556820 7.027463 6.264063 6.561073 9.287697 9.281499 4.851011 4.199224 5.257223 7.168102 2.532772 2.523873 0.000000 7.519319 6.273651 8.620694 1.106105 2.156799 2.655026 3.448857 2.156500 2.156443 4.063295 4.890630 4.641625 2.514885 7.402685 9.870148 8.896719 0.000000 4.683530 4.654931 6.552893 2.734882 2.172587 3.433307 1.097105 2.979805 2.978642 3.877576 3.416565 2.151767 4.749148 5.150344 7.422174 7.408183 3.797503 0.000000 6.787931 6.466239 8.514307 2.206506 2.844195 4.135871 2.893150 1.105676 2.829590 5.091785 5.129205 4.165233 4.912799 7.147362 9.458458 9.224286 3.089477 2.397599 0.000000 8.309982 7.627879 9.835624 2.202762 3.514072 4.560803 4.164672 1.106465 2.793270 5.808416 6.230319 5.516711 4.788216 8.507375 10.904937 10.368312 2.490698 3.902593 1.787783 0.000000 7.232032 6.401184 8.572821 2.207939 2.795593 3.596013 3.436047 1.105221 3.525259 4.663009 5.086840 4.560163 3.974356 7.311879 9.674143 9.038023 2.519093 3.494373 1.784435 1.793608 0.000000 7.237082 6.402999 8.569761 2.207906 2.796059 3.598318 3.435615 3.525263 1.105220 4.665453 5.088526 4.560689 3.977392 7.313425 9.677072 9.027210 2.518965 3.492788 3.849731 3.807814 4.384103 0.000000 8.312464 7.628708 9.833983 2.202703 3.514235 4.561849 4.164368 2.793178 1.106464 5.809533 6.231062 5.516875 4.789721 8.508073 10.906375 10.362723 2.490650 3.901639 3.166386 2.573447 3.807767 1.793600 0.000000 6.791127 6.467281 8.512384 2.206553 2.844483 4.137088 2.892816 2.829712 1.105668 5.093122 5.130181 4.165539 4.914310 7.148264 9.460208 9.217821 3.089482 2.396177 2.654265 3.166604 3.849817 1.784423 1.787735 0.000000 4.884604 2.624014 4.733001 4.760706 3.442275 2.167350 3.880203 5.722683 5.724293 1.099677 2.180203 3.439052 2.698243 4.027219 6.187935 4.485428 4.751129 4.977253 6.092650 6.667572 5.469759 5.472716 6.668977 6.094240 0.000000 2.187741 2.762442 4.186480 4.742656 3.476105 3.949006 2.189270 5.156492 5.156826 3.432614 2.173339 1.090889 5.470931 2.791765 4.940171 5.240543 5.604538 2.495793 4.667649 6.201868 5.303887 5.304580 6.202110 4.668073 4.339726 0.000000 7.440506 5.645243 7.947338 3.043031 2.921403 2.190834 4.244724 3.770921 4.333568 3.272112 4.520812 4.914189 1.106552 6.966833 9.332980 7.879152 2.335901 5.024160 4.672489 4.309486 3.406206 4.407187 4.812791 5.154376 3.472037 5.987112 0.000000 6.970705 4.855379 7.033109 4.148455 3.489870 2.175855 4.613552 5.188152 5.190001 2.604458 4.024539 4.856310 1.103825 6.256131 8.484286 6.726778 3.609624 5.596742 5.932033 5.858120 4.921369 4.924718 5.859801 5.933729 2.301067 5.922341 1.782794 0.000000 7.442304 5.645297 7.945345 3.043102 2.921239 2.190812 4.244637 4.332426 3.773140 3.272166 4.520880 4.914226 1.106549 6.966984 9.333736 7.873152 2.335411 5.024127 5.153588 4.811902 4.404765 3.409731 4.311668 4.674630 3.472113 5.987395 1.778785 1.782788 0.000000 3.244143 1.020358 2.488293 6.276987 4.762458 3.930867 4.500111 7.076228 7.078614 2.517325 2.068261 3.377360 4.881701 2.086177 3.955757 2.333882 6.569310 5.471054 7.127078 8.133874 6.851734 6.856064 8.135965 7.129558 2.262885 3.759709 5.605883 4.562125 5.606940 0.000000 3.546155 4.358359 2.135869 9.930300 8.433403 8.057228 7.564288 10.364416 10.585050 6.742637 5.655068 6.168271 9.230470 3.204917 1.107439 2.829079 10.507101 8.119557 10.018291 11.468693 10.129224 10.513411 11.669799 10.255062 6.718546 5.660661 9.823421 9.004092 9.985349 4.492200 0.000000 3.539741 4.363778 2.136003 9.929621 8.433528 8.062003 7.560532 10.581647 10.362739 6.749210 5.657633 6.164640 9.238294 3.204879 1.107443 2.832230 10.508856 8.112557 10.248952 11.666395 10.510592 10.129725 11.466835 10.014005 6.729408 5.652865 9.992439 9.014986 9.831033 4.504887 1.801228 0.000000 2.252871 3.876012 2.090658 9.006602 7.565120 7.438154 6.513393 9.457829 9.463437 6.246541 4.956926 5.135770 8.770403 2.480140 1.100755 3.429162 9.708674 6.917458 8.997232 10.539999 9.389117 9.398943 10.545041 9.003375 6.480235 4.426725 9.412535 8.731362 9.416239 4.369220 1.797312 1.796763 0.000000 4.444537 3.875652 2.101463 9.656065 8.125732 7.360292 7.626464 10.374377 10.361461 5.946371 5.288562 6.297571 8.230289 3.415404 2.534202 1.101492 9.996299 8.442053 10.287832 11.458691 10.112492 10.089869 11.446920 10.274320 5.536578 6.193674 8.938655 7.740405 8.927320 3.429853 2.586458 2.571165 3.604698 0.000000 4.102504 2.847059 2.153089 8.358772 6.853658 5.995407 6.514680 8.999387 9.247926 4.603333 4.135360 5.290158 6.793417 2.908243 3.261269 1.110252 8.626460 7.414439 9.005158 10.073672 8.627489 9.067200 10.297815 9.262968 4.133590 5.403605 7.394062 6.292133 7.603459 2.216976 3.309195 3.777696 4.092995 1.778808 0.000000 4.084622 2.815346 2.151128 8.314298 6.810145 5.953853 6.472337 9.208673 8.949869 4.563951 4.096717 5.250840 6.754032 2.888865 3.278895 1.109890 8.582407 7.372335 9.224482 10.257527 9.032749 8.575073 10.024242 8.956073 4.098740 5.368353 7.569196 6.256703 7.348927 2.191562 3.791154 3.344437 4.105451 1.777730 1.807084 0.000000 1.2853888 0.2140337 0.1919352 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8226 LenP2D= 26541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.03D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.778218342963 -690.743136527708 0.035081815254 -691.051231888840 -0.308095361131 -691.038360527007 0.012871361832 -691.150258315930 -0.111897788923 -691.193222532242 -0.042964216312 -691.194100750328 -0.000878218086 -691.194288908279 -0.000188157951 -691.194294123066 -0.000005214787 -691.194462162328 -0.000168039262 -691.194461892047 0.000000270280 -691.194462579010 -0.000000686963 -691.194462646461 -0.000000067450 -691.194462660488 -0.000000014027 -691.194462662033 -0.000000001546 -691.194462662112 -0.000000000078 -691.194462662123 -0.000000000012 -691.194462662 17 6.886804193922e+02 -3.785774854812e+03 1.317531789828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.38031855e-01 1.64688064e+00 7.16393479e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004998575 -0.049652941 0.000462225 0.000077970 0.012849757 0.000713599 0.008885354 0.001244109 0.001212111 0.022693778 -0.004827603 0.000034316 0.014636442 -0.009161649 -0.000024145 -0.002824825 0.013810246 -0.000079066 -0.005773778 0.002537844 0.000054170 -0.001201681 -0.000386252 -0.003113418 -0.001158304 -0.000375239 0.003065704 0.003880170 0.009661247 -0.000086259 -0.039125574 -0.011357175 0.000037569 0.022608587 -0.031966201 0.000399943 -0.000315985 0.010751568 -0.000041662 -0.023342204 0.036937178 -0.002170930 0.006320826 -0.001803602 0.000115110 0.005403781 -0.006451999 -0.000230317 -0.000457853 0.008626026 -0.000041247 0.003446516 -0.004786565 0.000016288 -0.003129197 -0.006088281 -0.000299344 0.007000858 -0.000787518 0.000309133 -0.002080824 0.002261453 -0.005819384 -0.002077660 0.002346098 0.005823330 0.006945179 -0.000790265 -0.000322839 -0.003124028 -0.006082463 0.000375353 -0.002123423 0.006657146 -0.000028451 -0.014346303 0.001801944 -0.000142111 0.007783481 0.001276688 -0.002729753 -0.003755914 0.004304071 -0.000024560 0.007799920 0.001304924 0.002700883 -0.003677460 0.004147070 -0.000004544 -0.008055993 -0.001248538 -0.006101555 -0.008181551 -0.001465062 0.005978577 0.004565618 -0.003675917 -0.000045517 -0.003393582 0.000757743 0.000071804 0.000390219 0.010144944 -0.007115665 0.000708862 0.009487209 0.007050652 0.049652941 0.009943855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.210908939399 -691.211256545283 -0.000347605884 -691.211245998390 0.000010546893 -691.211258472275 -0.000012473885 -691.211387017901 -0.000128545626 -691.211387128740 -0.000000110839 -691.211387265357 -0.000000136618 -691.211387374047 -0.000000108690 -691.211387391266 -0.000000017219 -691.211387391641 -0.000000000375 -691.211387391712 -0.000000000071 -691.211387391726 -0.000000000014 -691.211387391734 -0.000000000009 -691.211387392 13 6.876447127475e+02 -3.751822720909e+03 1.301153510484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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0.23265 0.41920 1.15908 0.83119 0.81603 0.75585 0.96201 0.97883 1.19271 0.14664 0.16303 0.50219 1.15912 0.83123 0.81233 0.68128 0.93959 0.92758 1.22362 0.08945 0.04630 0.45584 1.17431 0.81408 0.71942 0.62699 0.86427 0.90596 0.85015 0.10405 0.14949 0.03958 1.17438 0.81389 0.74916 0.44527 0.89760 0.90704 0.78021 -0.13644 -0.28159 0.20848 1.17441 0.81391 0.75265 0.43034 0.90715 0.90106 0.76495 -0.10494 -0.16038 0.21038 1.17437 0.81395 0.74961 0.56123 0.92430 0.93468 0.75783 0.07301 0.15141 0.26057 1.17428 0.81431 0.72679 0.68964 0.91187 0.90319 0.88058 0.21419 0.21465 0.16697 1.17428 0.81431 0.72678 0.68968 0.91191 0.90354 0.88022 0.21426 0.21530 0.16628 1.17432 0.81400 0.74257 0.56800 0.91769 0.90504 0.81241 0.24908 0.21314 0.29161 1.17439 0.81407 0.76508 0.30756 0.80538 0.95830 0.80637 -0.09798 -0.23253 0.19593 1.17433 0.81403 0.74674 0.58017 0.93366 0.92672 0.77205 0.06364 0.14726 0.24140 1.17420 0.81428 0.72273 0.73311 0.92090 0.88618 0.92135 0.24918 0.20325 0.22944 1.17447 0.81444 0.78938 0.12903 0.84520 0.86013 0.79149 0.07807 0.05716 0.16252 1.17425 0.81440 0.73212 0.70304 0.83648 0.90870 0.94205 0.12739 0.19105 0.20265 1.17424 0.81443 0.73130 0.71379 0.95577 0.78874 0.94675 0.24884 0.08595 0.21089 0.52106 0.25627 0.51746 0.25699 0.51154 0.27416 0.51132 0.27980 0.51100 0.26544 0.51100 0.26544 0.51132 0.27978 0.51155 0.27418 0.51744 0.27054 0.50563 0.18699 0.50892 0.25860 0.51319 0.26084 0.50892 0.25861 0.50051 0.17841 0.51204 0.26568 0.51201 0.26556 0.50246 0.20779 0.51104 0.24168 0.51035 0.25473 0.51044 0.25479 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.317018 -0.507554 -0.166344 -0.248301 0.441998 0.310465 -0.400986 -0.696470 -0.696554 -0.687861 0.503430 -0.399994 -0.854609 0.298125 -0.632133 -0.670699 0.222666 0.225551 0.214302 0.208887 0.223554 0.223555 0.208901 0.214275 0.212020 0.307382 0.232481 0.225974 0.232467 0.321081 0.222274 0.222425 0.289744 0.247277 0.234915 0.234774 0.00000 -6.44690603e-01 1.74102958e+00 8.25295767e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6386 4.4253 0.0021 4.7189 -74.1580 -94.6913 -101.6858 -11.0962 -0.0234 -0.0319 16.0204 -4.5129 -11.5074 -11.0962 -0.0234 -0.0319 -110.7250 13.1026 0.2242 -1.0708 35.0726 0.2609 -7.4654 1.0829 0.0958 -0.1089 -5650.3010 -1025.1209 -300.9683 -24.1339 -1.7052 5.1699 0.1270 -0.1396 0.4320 -1218.4383 -1131.7664 -232.8151 0.6615 -0.0473 25.4126 0 -691.2113874 3.154E-9 1.109E-4 11.910751,-3.3552458,-8.5555052,-8.2497351,-0.0174023,-0.0236998 C01 [X(C13H20N2O1)] -0.6446906 1.7410296 0.0008253 @ 0.000214979 -0.000306135 -0.000082742 -0.000216017 -0.000326589 -0.000039650 0.000216523 -0.000100484 -0.000019383 -0.000089322 0.000059371 0.000000741 -0.000246318 -0.000000918 -0.000003186 0.000255202 -0.000022466 0.000007242 0.000094625 -0.000112157 0.000003823 -0.000056503 0.000108181 0.000125311 -0.000060852 0.000108003 -0.000127761 -0.000072699 -0.000051561 -0.000004002 0.000108857 0.000273323 -0.000016178 -0.000042302 0.000016791 -0.000004196 0.000028108 -0.000104228 -0.000000043 -0.000148523 0.000610369 0.000172778 -0.000210791 -0.000205726 0.000002416 0.000021180 -0.000133859 -0.000015471 0.000075670 -0.000065236 0.000000884 0.000004079 0.000024680 0.000000391 0.000023285 -0.000027648 -0.000032811 -0.000066591 -0.000024636 -0.000007990 0.000046004 -0.000013530 0.000034018 0.000045666 -0.000013496 -0.000033231 -0.000066276 -0.000023914 0.000007739 0.000023578 -0.000026437 0.000033597 -0.000004931 -0.000066072 0.000000111 -0.000027320 0.000017025 0.000004217 -0.000063815 0.000022909 0.000017794 0.000062254 -0.000003946 -0.000000730 -0.000062872 0.000025242 -0.000018339 0.000022033 0.000052470 0.000001562 0.000079754 0.000028020 0.000041707 0.000089327 0.000057774 -0.000051919 -0.000015879 0.000131000 0.000002391 0.000061182 0.000071590 -0.000014436 -0.000002019 0.000009178 0.000049983 -0.000019277 0.000013110 -0.000034635 200.1518999999999 AuxInfo=1/0/N:8,9,13,15,16,12,7,10,4,6,11,5,14,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCC3C3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s2s10;s7s11;s6;s1s2s3;s3;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000157298 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:8,9,13,15,16,12,7,10,4,6,11,5,14,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCC3C3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s2s10;s7s11;s6;s1s2s3;s3;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14328.inp" -scrdir="/scratch/" chk=000157298-Freq.chk nprocshared=12 mem=21GB #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 000157298 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000598 0.000111 0.069491 0.011228 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.160999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1071.8130667269 200 464 200 60 60 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 36 36 36 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 0 200.1518999999999 AuxInfo=1/0/N:8,9,13,15,16,12,7,10,4,6,11,5,14,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCC3C3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s2s10;s7s11;s6;s1s2s3;s3;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359172 0.000000 2.343284 2.361243 0.000000 6.774413 5.822782 8.110648 0.000000 5.364441 4.288882 6.585538 1.534059 0.000000 5.400696 3.746821 6.106914 2.596932 1.428505 0.000000 4.264092 3.768370 5.852228 2.553399 1.417839 2.438004 0.000000 7.234715 6.547463 8.739296 1.553625 2.553333 3.661442 3.135560 0.000000 7.237577 6.548431 8.737473 1.553590 2.553583 3.662730 3.135209 2.556042 0.000000 4.378056 2.426074 4.761499 3.879058 2.451722 1.414461 2.780533 4.817993 4.819326 0.000000 2.978466 1.424071 3.733933 4.400589 2.867373 2.481416 2.432120 5.161662 5.162566 1.420271 0.000000 2.901382 2.510493 4.461102 3.873558 2.486293 2.858126 1.408444 4.450274 4.450512 2.443777 1.418147 0.000000 6.828527 4.948630 7.257017 3.059994 2.582908 1.523059 3.857699 4.138421 4.140121 2.528400 3.855920 4.380220 0.000000 1.271416 1.405247 1.405054 6.815006 5.309559 5.008089 4.480034 7.414156 7.414970 3.772156 2.539204 3.077813 6.299559 0.000000 2.784523 3.716856 1.470889 9.270087 7.773223 7.441777 6.873802 9.808598 9.810205 6.142767 4.995796 5.466164 8.661076 2.467652 0.000000 3.696854 2.796484 1.469311 8.556819 7.027463 6.264063 6.561073 9.287697 9.281499 4.851011 4.199224 5.257224 7.168101 2.532773 2.523874 0.000000 7.519319 6.273651 8.620694 1.106106 2.156799 2.655026 3.448857 2.156501 2.156443 4.063295 4.890630 4.641625 2.514885 7.402685 9.870149 8.896719 0.000000 4.683530 4.654931 6.552893 2.734881 2.172588 3.433307 1.097104 2.979806 2.978642 3.877575 3.416565 2.151766 4.749148 5.150344 7.422173 7.408182 3.797504 0.000000 6.787930 6.466239 8.514308 2.206506 2.844195 4.135871 2.893149 1.105676 2.829590 5.091785 5.129204 4.165232 4.912799 7.147362 9.458458 9.224286 3.089478 2.397599 0.000000 8.309983 7.627879 9.835625 2.202762 3.514072 4.560804 4.164672 1.106465 2.793271 5.808416 6.230319 5.516711 4.788216 8.507375 10.904937 10.368312 2.490699 3.902594 1.787784 0.000000 7.232032 6.401183 8.572821 2.207938 2.795592 3.596013 3.436046 1.105221 3.525259 4.663009 5.086839 4.560162 3.974355 7.311878 9.674142 9.038023 2.519093 3.494372 1.784435 1.793608 0.000000 7.237082 6.402999 8.569761 2.207907 2.796059 3.598318 3.435615 3.525263 1.105220 4.665454 5.088526 4.560688 3.977393 7.313425 9.677072 9.027210 2.518966 3.492787 3.849731 3.807815 4.384103 0.000000 8.312464 7.628708 9.833984 2.202704 3.514235 4.561850 4.164369 2.793179 1.106464 5.809533 6.231062 5.516875 4.789721 8.508073 10.906376 10.362723 2.490650 3.901639 3.166387 2.573447 3.807768 1.793600 0.000000 6.791127 6.467281 8.512384 2.206553 2.844483 4.137089 2.892816 2.829712 1.105668 5.093122 5.130181 4.165539 4.914310 7.148263 9.460209 9.217821 3.089483 2.396177 2.654265 3.166604 3.849816 1.784423 1.787735 0.000000 4.884605 2.624014 4.733002 4.760706 3.442275 2.167350 3.880204 5.722683 5.724293 1.099677 2.180203 3.439053 2.698242 4.027220 6.187935 4.485428 4.751129 4.977253 6.092650 6.667572 5.469758 5.472716 6.668977 6.094240 0.000000 2.187741 2.762443 4.186480 4.742655 3.476105 3.949006 2.189270 5.156492 5.156826 3.432614 2.173339 1.090889 5.470931 2.791765 4.940171 5.240543 5.604538 2.495793 4.667649 6.201868 5.303886 5.304580 6.202110 4.668073 4.339726 0.000000 7.440506 5.645242 7.947338 3.043031 2.921402 2.190833 4.244724 3.770921 4.333568 3.272112 4.520812 4.914189 1.106553 6.966834 9.332980 7.879152 2.335901 5.024160 4.672489 4.309486 3.406205 4.407187 4.812791 5.154376 3.472037 5.987112 0.000000 6.970706 4.855378 7.033110 4.148455 3.489870 2.175855 4.613552 5.188152 5.190001 2.604458 4.024539 4.856310 1.103824 6.256131 8.484287 6.726778 3.609624 5.596742 5.932032 5.858120 4.921368 4.924719 5.859801 5.933730 2.301067 5.922342 1.782794 0.000000 7.442304 5.645296 7.945345 3.043102 2.921238 2.190812 4.244637 4.332425 3.773139 3.272166 4.520880 4.914226 1.106549 6.966984 9.333737 7.873153 2.335410 5.024127 5.153587 4.811902 4.404764 3.409730 4.311668 4.674630 3.472114 5.987395 1.778785 1.782788 0.000000 3.244144 1.020358 2.488294 6.276986 4.762458 3.930866 4.500111 7.076228 7.078613 2.517324 2.068261 3.377361 4.881700 2.086178 3.955757 2.333882 6.569310 5.471053 7.127077 8.133873 6.851733 6.856064 8.135965 7.129557 2.262884 3.759709 5.605883 4.562125 5.606940 0.000000 3.546156 4.358359 2.135869 9.930300 8.433404 8.057229 7.564288 10.364417 10.585050 6.742637 5.655069 6.168272 9.230470 3.204917 1.107438 2.829080 10.507101 8.119557 10.018291 11.468694 10.129224 10.513412 11.669799 10.255062 6.718547 5.660661 9.823421 9.004093 9.985350 4.492200 0.000000 3.539741 4.363779 2.136002 9.929621 8.433528 8.062003 7.560532 10.581647 10.362739 6.749211 5.657633 6.164640 9.238293 3.204879 1.107443 2.832230 10.508856 8.112556 10.248951 11.666395 10.510592 10.129725 11.466835 10.014004 6.729408 5.652865 9.992439 9.014987 9.831033 4.504887 1.801227 0.000000 2.252871 3.876012 2.090658 9.006602 7.565121 7.438154 6.513394 9.457830 9.463437 6.246541 4.956927 5.135770 8.770403 2.480139 1.100755 3.429162 9.708675 6.917457 8.997232 10.540000 9.389117 9.398943 10.545042 9.003375 6.480235 4.426726 9.412535 8.731362 9.416239 4.369220 1.797312 1.796762 0.000000 4.444537 3.875652 2.101463 9.656065 8.125732 7.360291 7.626464 10.374377 10.361461 5.946371 5.288562 6.297571 8.230289 3.415404 2.534202 1.101492 9.996299 8.442052 10.287831 11.458692 10.112492 10.089869 11.446920 10.274320 5.536577 6.193674 8.938655 7.740405 8.927320 3.429853 2.586457 2.571166 3.604698 0.000000 4.102504 2.847059 2.153088 8.358772 6.853659 5.995407 6.514680 8.999387 9.247925 4.603333 4.135360 5.290159 6.793417 2.908243 3.261268 1.110252 8.626461 7.414439 9.005158 10.073673 8.627488 9.067200 10.297815 9.262968 4.133591 5.403605 7.394062 6.292133 7.603460 2.216976 3.309195 3.777696 4.092995 1.778807 0.000000 4.084622 2.815346 2.151128 8.314298 6.810146 5.953853 6.472337 9.208674 8.949869 4.563951 4.096717 5.250840 6.754032 2.888865 3.278895 1.109889 8.582407 7.372334 9.224482 10.257528 9.032749 8.575073 10.024243 8.956073 4.098740 5.368353 7.569196 6.256704 7.348928 2.191563 3.791153 3.344437 4.105451 1.777730 1.807083 0.000000 C13H20N2O 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 0 200.1518999999999 AuxInfo=1/0/N:8,9,13,15,16,12,7,10,4,6,11,5,14,2,3,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:36O1NNCC3C3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s2s10;s7s11;s6;s1s2s3;s3;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s13;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2853886 0.2140337 0.1919352 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8226 LenP2D= 26541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.03D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.816054612688 -690.723873211558 0.092181401131 -691.059798632003 -0.335925420445 -691.075796667295 -0.015998035293 -691.135761754373 -0.059965087078 -691.210008846078 -0.074247091705 -691.210866148167 -0.000857302089 -691.211188991268 -0.000322843101 -691.211231624336 -0.000042633068 -691.211235172630 -0.000003548294 -691.211376671216 -0.000141498587 -691.211376850026 -0.000000178810 -691.211376937511 -0.000000087485 -691.211377038333 -0.000000100822 -691.211377053629 -0.000000015296 -691.211377054416 -0.000000000787 -691.211377054504 -0.000000000088 -691.211377054536 -0.000000000032 -691.211377055 18 6.876447537105e+02 -3.751822708624e+03 1.301153511132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217808. IVT= 142558 IEndB= 142558 NGot= 2818572288 MDV= 2616414681 LenX= 2616414681 LenY= 2616374240 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085792. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 3.96D+02 1.39D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 9.59D+01 2.10D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.86D-01 4.94D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 9.60D-05 1.28D-03. 56 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 1.46D-08 1.57D-05. 7 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 1.79D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 8.89D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 497 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.037 -1.800 157.411 0.041 -0.113 98.738 377.511 -3.101 314.669 0.076 -0.317 151.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1695.200S 2017-08-31T03:50:58.000+02:00 -18.71843 -14.03102 -14.02843 -10.01856 -9.94562 -9.94181 -9.92068 -9.90656 -9.89889 -9.89460 -9.89326 -9.88875 -9.88792 -9.88213 -9.87573 -9.87572 -0.95048 -0.85976 -0.84281 -0.76707 -0.71380 -0.68862 -0.66675 -0.66071 -0.62333 -0.61083 -0.60514 -0.55621 -0.54860 -0.50473 -0.49719 -0.48662 -0.45696 -0.42846 -0.42642 -0.41390 -0.40405 -0.38281 -0.37398 -0.36997 -0.36963 -0.36783 -0.36009 -0.35652 -0.34958 -0.34817 -0.34465 -0.32988 -0.32980 -0.32706 -0.30728 -0.29884 -0.29027 -0.27601 -0.26953 -0.24818 -0.20765 -0.20225 -0.19758 -0.17412 -0.02654 -0.02098 0.02609 0.04575 0.07186 0.08676 0.08993 0.09467 0.10263 0.10654 0.11787 0.12373 0.12552 0.12840 0.13664 0.13776 0.14774 0.15608 0.16176 0.16447 0.17141 0.17368 0.17923 0.18833 0.19140 0.19154 0.19672 0.19776 0.20264 0.20636 0.22234 0.22579 0.23695 0.25155 0.26029 0.26332 0.26902 0.27218 0.27648 0.28447 0.28570 0.29236 0.30672 0.30731 0.31639 0.32008 0.33549 0.34272 0.34704 0.35299 0.35378 0.36294 0.36754 0.38151 0.39123 0.39265 0.40699 0.41414 0.42638 0.42960 0.43349 0.43946 0.45110 0.47657 0.48202 0.49261 0.49733 0.50216 0.51644 0.52005 0.52688 0.53867 0.57537 0.60476 0.61105 0.63517 0.64849 0.65322 0.66749 0.69510 0.70123 0.73148 0.77378 0.80105 0.80494 0.82360 0.84744 0.87184 0.88849 0.89776 0.90501 0.93924 0.95797 0.96354 0.97293 0.99119 1.01200 1.01681 1.02219 1.05898 1.06513 1.08094 1.09275 1.09994 1.10621 1.11008 1.11784 1.13075 1.13967 1.14074 1.16872 1.19735 1.20708 1.23818 1.25980 1.26934 1.29179 1.35061 1.35278 1.40964 1.42252 1.45937 1.51666 1.72654 22.32602 22.40624 22.52249 22.56086 22.56506 22.58967 22.61310 22.63429 22.64775 22.69179 22.70239 22.75703 22.81880 31.49179 31.53293 41.57125 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.317025 -0.507570 -0.166338 -0.248306 0.442084 0.310492 -0.401072 -0.696460 -0.696547 -0.687866 0.503483 -0.400042 -0.854610 0.298131 -0.632137 -0.670683 0.222659 0.225563 0.214299 0.208884 0.223551 0.223552 0.208899 0.214273 0.212019 0.307380 0.232474 0.225974 0.232461 0.321081 0.222273 0.222425 0.289746 0.247272 0.234911 0.234770 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 O N N C C C C C C C C C C C C C -0.317025 -0.186490 -0.166338 -0.025647 0.442084 0.310492 -0.175509 -0.049726 -0.049824 -0.475847 0.503483 -0.092662 -0.163700 0.298131 0.102306 0.046271 0.00000 -6.73078738e-01 1.73023544e+00 2.43782146e-03 2.49036921e+02 -1.80035090e+00 1.57411150e+02 4.14442990e-02 -1.13429944e-01 9.87383362e+01 -11.2410 -5.9046 -1.2545 -0.0007 0.0001 0.0004 19.6047 29.1907 41.0930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4881 28.8318 41.0605 75.4190 94.4379 94.7338 121.0656 165.8044 172.0085 176.8154 201.5370 209.0098 223.5935 233.6295 252.0758 256.4851 261.2151 296.6162 376.4364 400.8317 415.3145 430.5610 462.0295 505.0482 509.1725 553.2269 602.5606 606.1958 608.0909 702.5151 711.3991 747.8815 753.8739 855.8120 856.9532 864.7993 882.9562 914.4988 931.0148 952.3061 984.6305 987.8109 1026.4391 1038.8494 1056.5540 1059.7953 1089.8455 1095.3688 1114.0212 1135.1864 1157.9132 1166.3054 1187.3753 1224.5226 1257.3288 1267.6895 1300.7753 1309.5619 1322.9712 1338.0503 1375.2988 1379.3970 1393.0529 1396.5987 1405.6393 1417.0295 1447.5314 1464.6312 1468.7418 1472.8486 1474.3989 1478.4457 1480.2862 1481.8763 1486.0661 1494.0008 1496.3713 1505.4116 1516.5857 1591.7014 1620.5343 1628.7280 2934.9646 2961.1013 2970.8357 2971.6147 2973.4882 3001.7523 3006.9220 3033.7974 3047.6981 3064.4998 3071.4642 3073.0828 3076.1203 3079.1639 3086.2299 3095.8413 3113.3197 3121.2464 3196.4297 3549.1684 2.6911 2.9615 3.7928 2.0439 3.2849 3.3557 1.9952 1.1860 1.0874 3.0633 1.9980 2.1119 1.2429 2.7076 1.2364 3.1813 3.4844 2.9241 3.5043 2.7216 3.5798 3.1878 2.8481 4.2109 3.2174 1.3180 4.4597 2.6910 4.6154 11.2587 3.4681 2.9653 5.6746 1.4029 6.2076 1.5748 2.5545 1.1783 3.8418 1.4572 1.3253 1.7435 1.9492 1.5422 1.5483 1.4244 2.2832 1.2316 2.6418 1.3301 1.9996 1.7848 1.6272 1.6338 5.4818 1.9725 2.3191 1.3026 2.2063 2.2165 1.1921 2.7735 1.2934 1.4836 2.2622 1.1514 1.1857 1.0447 1.0517 1.0467 1.2191 1.0492 1.0490 1.1094 1.0677 1.0453 1.1729 2.3469 2.1370 5.7928 4.7495 5.5587 1.0383 1.0366 1.0347 1.0375 1.0352 1.1017 1.0836 1.1024 1.0976 1.1002 1.0994 1.1004 1.0984 1.0988 1.0907 1.0940 1.0960 1.0895 1.0941 1.0751 0.0005 0.0015 0.0038 0.0068 0.0173 0.0177 0.0172 0.0192 0.0190 0.0564 0.0478 0.0544 0.0366 0.0871 0.0463 0.1233 0.1401 0.1516 0.2926 0.2576 0.3638 0.3482 0.3582 0.6328 0.4915 0.2377 0.9540 0.5826 1.0055 3.2738 1.0341 0.9772 1.9001 0.6054 2.6859 0.6939 1.1734 0.5806 1.9620 0.7786 0.7570 1.0024 1.2099 0.9806 1.0183 0.9426 1.5978 0.8706 1.9317 1.0099 1.5796 1.4304 1.3517 1.4434 5.1059 1.8677 2.3119 1.3162 2.2752 2.3381 1.3285 3.1092 1.4788 1.7049 2.6334 1.3622 1.4637 1.3204 1.3367 1.3378 1.5615 1.3512 1.3543 1.4354 1.3892 1.3747 1.5473 3.1337 2.8959 8.6469 7.3487 8.6880 5.2697 5.3553 5.3806 5.3977 5.3925 5.8486 5.7727 5.9780 6.0067 6.0876 6.1108 6.1227 6.1237 6.1381 6.1210 6.1778 6.2592 6.2535 6.5863 7.9794 0.8626 1.0905 1.1404 7.2854 1.3868 1.6391 0.6676 0.2888 0.5978 0.0979 2.1527 0.3793 1.1171 0.9279 0.0522 5.1993 0.1244 5.9820 21.3627 0.3724 1.9534 2.5091 2.8538 0.0032 0.6653 75.9792 7.7599 0.0035 0.2448 21.1432 0.6302 0.0568 0.3057 0.0124 1.3796 66.0126 2.7267 1.2278 8.5471 0.1614 3.7776 25.0026 12.9570 7.2027 45.8648 29.4250 16.4203 0.0441 2.9656 0.2138 78.6660 72.4371 63.2171 28.8744 23.3683 47.5426 22.2039 1.2663 45.0859 63.4960 16.0120 155.2166 22.0542 63.9725 10.6823 35.8876 34.4742 2.8282 2.0316 15.5711 61.3138 17.8534 23.3236 29.2559 5.7138 4.8296 247.5603 50.3395 439.6557 36.0392 133.8942 174.7426 55.4714 117.1072 34.7120 32.5747 43.1279 41.6439 12.8682 46.8513 19.7727 0.2361 101.0332 24.9594 40.6524 34.2241 43.2468 19.0845 0.8587 21.4353 5.9189 9.3147 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.07 0.02 0.22 -0.05 -0.02 -0.22 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.05 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