Gaussian 09 GINC-KIMIK2028 CBGUSER 000282808 EM64L-G09RevD.01 26-Mar-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 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,5,6,7,10,11,9,8,4,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:9.3,12.1/rA:34OO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s3;s3;s3;s10;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9189.inp" -scrdir="/scratch/" chk=000282808.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 000282808 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 8 9 10 11 5 6 7 8 14 15 16 17 18 19 20 21 22 23 24 12 25 26 13 27 28 29 30 31 32 33 34 1.3692 1.4846 1.2107 1.4526 1.4998 1.5007 1.5332 1.5323 1.5339 1.5435 1.096 1.0954 1.0987 1.0946 1.0978 1.0975 1.0985 1.0957 1.0956 1.1082 1.1096 1.5262 1.1139 1.113 1.5286 1.1128 1.1118 1.103 1.0965 1.095 1.0959 1.0987 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 10 5 5 5 6 6 7 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 2 1 1 1 3 3 23 3 3 3 12 12 25 3 3 3 13 13 27 10 10 10 29 29 30 11 11 11 32 32 33 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 11 11 6 7 8 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 4 4 3 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 119.2219 115.1234 113.3613 112.1334 110.8152 111.1717 108.0171 110.8165 108.0546 107.8235 111.8447 111.1821 111.1704 107.3707 107.4408 107.6179 111.3092 111.5983 111.6658 107.795 107.8438 106.3869 111.1033 111.0809 111.8641 107.5695 107.6688 107.3489 121.334 110.3275 128.336 110.9752 101.0507 108.5959 111.7748 112.0616 111.8264 111.5953 107.0203 111.5918 109.5061 109.8139 107.1605 109.7497 108.9657 111.9415 109.465 110.5009 106.1252 111.5302 111.7128 110.8991 107.717 107.0646 107.7013 112.0681 111.0157 111.0076 106.7658 107.8742 107.9023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 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 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 4 3 23 24 1 23 24 1 23 24 12 25 26 12 25 26 13 27 28 13 27 28 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -3.5935 176.9366 -102.9612 138.3755 20.6396 70.8251 -177.2005 -50.7673 -60.1584 51.8161 178.2492 57.6366 177.4208 -65.6428 -170.7935 -51.0092 65.9271 -149.5625 -29.7103 87.3581 77.9865 -162.1612 -45.0928 -56.1305 63.8894 -176.2317 -179.8378 -59.8179 60.061 62.054 -177.9261 -58.0472 -61.8817 58.5982 177.5297 62.0292 -177.4909 -58.5594 179.9567 -59.5634 59.3681 -60.0793 59.6262 179.562 176.214 -64.0805 55.8553 58.1458 177.8513 -62.2129 59.2297 -120.193 179.1672 -0.2556 -61.0026 119.5746 -73.3216 47.2907 167.448 168.3714 -71.0163 49.1411 50.9623 171.5745 -68.2681 -67.8849 51.4027 171.421 172.5679 -68.1445 51.8738 56.0396 175.3272 -64.6545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6860 LenP2D= 22770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.99D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00242 0.00314 0.00324 0.00336 0.00380 0.00395 0.00469 0.00661 0.00892 0.01375 0.02280 0.04070 0.04484 0.04628 0.04797 0.05236 0.05317 0.05393 0.05440 0.05463 0.05493 0.05510 0.05517 0.05534 0.05610 0.05617 0.05660 0.05667 0.05773 0.05953 0.07923 0.09204 0.09543 0.10790 0.12809 0.13156 0.14005 0.14740 0.14958 0.15109 0.15606 0.15919 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16016 0.16032 0.16058 0.16085 0.16280 0.17558 0.21614 0.21909 0.23055 0.23499 0.24869 0.25363 0.25764 0.27113 0.29029 0.29140 0.29224 0.29839 0.29906 0.31172 0.31801 0.32291 0.32344 0.32376 0.32756 0.32831 0.32866 0.33259 0.33824 0.33863 0.33888 0.33942 0.33983 0.34038 0.34135 0.34170 0.34188 0.34226 0.34240 0.34269 0.34322 0.34668 0.36424 0.40636 0.51885 0.86585 RFO step: Lambda=-2.43088440D-07. 1 2 3 0.00139727 0.00000146 0.00000000 0.00000147 0.00000138 0.00000138 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 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 2.61997 3.02236 2.38079 2.65872 2.81302 2.80882 2.94101 2.92216 2.94107 2.92177 2.08925 2.09012 2.08444 2.08970 2.08567 2.08608 2.08472 2.08966 2.08985 2.07734 2.07643 2.90888 2.08821 2.10554 2.91421 2.08865 2.10273 2.08486 2.08759 2.08897 2.08812 2.08611 2.08989 2.04638 2.06683 2.04522 2.00743 1.92508 1.91122 1.89917 1.92471 1.90598 1.89726 1.93893 1.91296 1.93582 1.88498 1.89219 1.89776 1.91447 1.94031 1.94003 1.89698 1.89657 1.87419 1.93533 1.91171 1.93982 1.89775 1.89375 1.88427 2.15294 1.94960 2.18065 1.98127 1.74036 1.83109 1.95621 1.96833 1.97137 1.98577 1.86376 1.92799 1.90538 1.91134 1.86512 1.97085 1.88002 1.92490 1.91096 1.91875 1.85428 1.94301 1.93185 1.91132 1.91112 1.87435 1.89058 1.95170 1.92890 1.92423 1.88393 1.87741 1.89586 -0.03682 3.10661 -1.75798 2.44177 0.39859 1.35170 -2.97611 -0.72792 -1.17780 0.77757 3.02576 0.96727 3.07057 -1.19068 -2.77359 -0.67029 1.35165 -2.39676 -0.28452 1.73205 1.33638 -2.83456 -0.81800 -1.02500 1.05673 -3.13081 3.13698 -1.06448 1.03117 1.06541 -3.13604 -1.04040 -1.06030 1.03823 3.12505 1.05288 -3.13178 -1.04496 3.13660 -1.04806 1.03875 -1.02381 1.07072 -3.13186 3.13795 -1.05071 1.02990 1.04894 -3.13971 -1.05910 1.03356 -2.10616 3.13580 -0.00392 -1.04675 2.09672 -1.20657 0.92335 3.00657 2.99686 -1.15640 0.92682 0.96039 3.09031 -1.10966 -1.06344 1.03577 3.13193 3.12518 -1.05880 1.03736 1.09433 -3.08965 -0.99348 -0.00009 -0.00010 0.00002 -0.00007 0.00010 0.00006 0.00000 0.00000 0.00001 -0.00010 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00014 0.00004 -0.00007 0.00002 -0.00002 0.00000 0.00004 0.00002 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00016 -0.00027 0.00019 0.00008 0.00015 0.00012 0.00007 0.00007 0.00006 0.00004 0.00006 0.00006 0.00003 0.00006 0.00004 0.00003 0.00003 0.00006 0.00006 -0.00002 0.00002 0.00004 -0.00009 0.00006 0.00003 -0.00005 0.00004 -0.00001 0.00006 0.00004 0.00003 0.00006 0.00003 -0.00016 0.00005 -0.00021 -0.00001 0.00003 -0.00003 0.00006 0.00002 -0.00005 -0.00002 -0.00003 -0.00013 0.00001 0.00003 0.00007 0.00005 -0.00015 -0.00001 0.00000 0.00004 0.00004 0.00009 0.00002 -0.00014 -0.00002 0.00004 0.00008 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00012 0.00011 -0.00014 -0.00005 0.00000 0.00009 -0.00001 -0.00002 -0.00018 0.00013 -0.00003 0.00011 -0.00016 0.00000 -0.00011 0.00011 0.00004 0.00011 -0.00013 -0.00009 0.00005 0.00008 -0.00003 -0.00005 -0.00001 -0.00005 0.00011 -0.00003 0.00004 -0.00009 0.00000 -0.00005 0.00005 -0.00004 0.00008 0.00014 -0.00001 0.00032 0.00038 0.00023 -0.00013 -0.00030 -0.00035 -0.00044 -0.00061 -0.00067 -0.00016 -0.00034 -0.00039 0.00006 -0.00013 -0.00018 -0.00006 -0.00012 -0.00013 -0.00007 -0.00014 -0.00015 -0.00006 -0.00013 -0.00014 -0.00001 -0.00006 0.00004 -0.00002 -0.00008 0.00002 -0.00007 -0.00012 -0.00002 0.00013 0.00010 0.00003 0.00011 0.00008 0.00001 0.00017 0.00014 0.00007 0.00014 0.00023 0.00018 0.00027 0.00016 0.00025 -0.00001 0.00003 -0.00014 0.00006 0.00011 -0.00006 0.00013 0.00018 0.00001 -0.00031 -0.00022 -0.00020 -0.00009 0.00000 0.00001 -0.00014 -0.00005 -0.00003 -0.00022 0.00006 -0.00005 -0.00005 0.00024 0.00020 -0.00008 -0.00001 -0.00003 -0.00020 -0.00009 -0.00004 -0.00008 -0.00007 -0.00004 -0.00008 0.00000 -0.00007 -0.00008 0.00001 -0.00008 -0.00004 0.00005 -0.00007 -0.00016 0.00004 -0.00007 -0.00008 -0.00004 -0.00006 -0.00006 -0.00009 -0.00004 -0.00020 0.00023 -0.00033 -0.00035 0.00005 0.00001 0.00043 -0.00009 0.00008 -0.00048 -0.00001 0.00016 0.00000 -0.00005 -0.00011 0.00001 0.00006 -0.00005 -0.00006 -0.00005 0.00007 0.00003 -0.00004 0.00008 0.00001 -0.00007 0.00005 -0.00004 -0.00018 0.00013 0.00005 0.00014 -0.00035 -0.00011 0.00021 0.00000 0.00005 0.00014 -0.00026 0.00019 -0.00004 -0.00002 -0.00002 -0.00021 -0.00005 -0.00008 0.00012 0.00011 0.00012 -0.00010 0.00003 0.00011 0.00017 -0.00014 -0.00009 0.00009 0.00002 0.00001 -0.00008 -0.00001 -0.00004 -0.00062 -0.00091 0.00177 0.00167 0.00178 -0.00033 -0.00055 -0.00029 0.00054 0.00032 0.00058 -0.00003 -0.00018 -0.00025 -0.00088 -0.00103 -0.00110 0.00092 0.00091 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2.08922 2.09014 2.08438 2.08969 2.08567 2.08603 2.08475 2.08965 2.08983 2.07732 2.07637 2.90888 2.08817 2.10553 2.91408 2.08865 2.10271 2.08478 2.08761 2.08896 2.08809 2.08607 2.08988 2.04602 2.06711 2.04468 2.00709 1.92516 1.91119 1.89966 1.92464 1.90601 1.89675 1.93889 1.91298 1.93583 1.88495 1.89215 1.89782 1.91438 1.94025 1.93998 1.89697 1.89669 1.87431 1.93531 1.91165 1.93980 1.89772 1.89388 1.88426 2.15276 1.94972 2.18071 1.98139 1.74014 1.83109 1.95629 1.96829 1.97143 1.98600 1.86349 1.92816 1.90516 1.91145 1.86507 1.97075 1.87980 1.92482 1.91097 1.91898 1.85444 1.94303 1.93175 1.91135 1.91134 1.87429 1.89046 1.95174 1.92890 1.92420 1.88396 1.87737 1.89586 -0.03754 3.10570 -1.75626 2.44348 0.40033 1.35145 -2.97652 -0.72823 -1.17694 0.77828 3.02657 0.96711 3.07009 -1.19128 -2.77491 -0.67193 1.34989 -2.39600 -0.28396 1.73264 1.33799 -2.83315 -0.81655 -1.02508 1.05661 -3.13083 3.13695 -1.06454 1.03120 1.06572 -3.13578 -1.04003 -1.06066 1.03775 3.12464 1.05249 -3.13228 -1.04540 3.13556 -1.04921 1.03768 -1.02374 1.07070 -3.13193 3.13798 -1.05077 1.02979 1.04930 -3.13945 -1.05890 1.03213 -2.10779 3.13478 -0.00514 -1.04815 2.09512 -1.20766 0.92249 3.00552 2.99611 -1.15692 0.92611 0.95976 3.08991 -1.11024 -1.06254 1.03673 3.13288 3.12641 -1.05750 1.03864 1.09523 -3.08868 -0.99254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000026 0.005363 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.980015e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 8 9 10 11 5 6 7 8 14 15 16 17 18 19 20 21 22 23 24 12 25 26 13 27 28 29 30 31 32 33 34 1.3864 1.5994 1.2599 1.4069 1.4886 1.4864 1.5563 1.5463 1.5563 1.5461 1.1056 1.106 1.103 1.1058 1.1037 1.1039 1.1032 1.1058 1.1059 1.0993 1.0988 1.5393 1.105 1.1142 1.5421 1.1053 1.1127 1.1033 1.1047 1.1054 1.105 1.1039 1.1059 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 9 9 10 5 5 5 6 6 7 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 2 1 1 1 3 3 23 3 3 3 12 12 25 3 3 3 13 13 27 10 10 10 29 29 30 11 11 11 32 32 33 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 11 11 6 7 8 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 4 4 3 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.2487 118.4204 117.1823 115.0174 110.2991 109.5046 108.8144 110.2776 109.2046 108.7049 111.0925 109.6043 110.9143 108.0011 108.4144 108.7334 109.6911 111.1714 111.1558 108.6891 108.6657 107.3833 110.886 109.533 111.1433 108.7332 108.5038 107.9608 123.3542 111.7038 124.9419 113.5182 99.7153 104.9136 112.0827 112.7772 112.9513 113.7764 106.7857 110.4659 109.1703 109.5119 106.8634 112.9213 107.717 110.2884 109.4902 109.9362 106.2426 111.3265 110.6867 109.5106 109.4992 107.3921 108.3221 111.824 110.5176 110.2504 107.9413 107.5674 108.6246 -DE/DX = -0.0001|-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 = -0.0001|-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 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 9 9 8 8 8 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 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 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 4 3 23 24 1 23 24 1 23 24 12 25 26 12 25 26 13 27 28 13 27 28 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -2.1097 177.9957 -100.725 139.9031 22.8374 77.4468 -170.5183 -41.7066 -67.4833 44.5516 173.3633 55.4204 175.9308 -68.2208 -158.915 -38.4046 77.4438 -137.3242 -16.3018 99.2392 76.5689 -162.4086 -46.8677 -58.7282 60.546 -179.3822 179.7358 -60.99 59.0818 61.0437 -179.6821 -59.6104 -60.7506 59.4863 179.052 60.3255 -179.4376 -59.872 179.7137 -60.0495 59.5162 -58.6599 61.3477 -179.4422 179.7912 -60.2013 59.0088 60.1001 -179.8923 -60.6822 59.2187 -120.6739 179.6683 -0.2243 -59.9744 120.133 -69.1315 52.9043 172.2637 171.7074 -66.2569 53.1026 55.0261 177.0618 -63.5787 -60.9307 59.3452 179.4464 179.0595 -60.6646 59.4366 62.7005 -177.0236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:12,13,5,6,7,10,11,9,8,4,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:9.3,12.1/rA:34OO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s3;s3;s3;s10;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250469 0.000000 2.420402 3.572547 0.000000 2.392789 2.483287 4.555043 0.000000 2.841823 3.476579 5.238412 1.533245 0.000000 3.705662 2.815493 5.695476 1.532335 2.523622 0.000000 2.855974 3.470321 4.521108 1.533910 2.530323 2.524188 0.000000 1.369173 1.210735 3.337650 1.543533 2.489443 2.489301 2.486922 0.000000 1.484641 2.737070 1.452645 3.799611 4.243490 4.950620 4.212021 2.462423 0.000000 3.065611 3.398150 1.499797 4.608079 5.663471 5.455390 4.441558 3.441618 2.491899 0.000000 2.927651 4.639253 1.500708 4.907492 5.422559 6.234957 4.493845 4.061311 2.468027 2.489483 0.000000 3.743217 3.209587 2.502749 5.120246 6.222277 5.659752 5.309358 3.765775 2.986411 1.526238 3.839497 0.000000 4.423420 5.946044 2.477714 6.384055 6.945576 7.658052 5.851999 5.503746 3.725785 3.136270 1.528598 4.393746 0.000000 3.238195 3.474575 5.643511 2.191503 1.096021 2.764149 3.495215 2.763866 4.451415 6.113066 6.028903 6.446093 7.554823 0.000000 3.839624 4.431170 6.180517 2.182780 1.095418 2.815259 2.790295 3.462011 5.277554 6.548458 6.213104 7.178037 7.710116 1.765811 0.000000 2.505829 3.828230 4.789604 2.185137 1.098729 3.486185 2.793445 2.721833 3.819708 5.467181 4.778219 6.189626 6.281002 1.769275 1.770793 0.000000 4.552107 3.903967 6.601816 2.182921 2.800296 1.094565 2.801925 3.462261 5.893135 6.373240 6.982026 6.679325 8.405277 3.125147 2.649032 3.822656 0.000000 4.007606 2.768134 6.047523 2.188955 2.779947 1.097765 3.489932 2.740271 5.111927 5.886369 6.756529 5.859909 8.199294 2.568512 3.177081 3.778065 1.771325 0.000000 4.015644 2.763520 5.632374 2.189599 3.489608 1.097505 2.780996 2.739569 5.095018 5.107245 6.266451 5.199706 7.584553 3.774975 3.829893 4.342860 1.771665 1.757671 0.000000 2.521192 3.821236 3.965130 2.184679 2.792635 3.485892 1.098461 2.718262 3.782630 4.142944 3.652492 5.239962 5.003082 3.804162 3.149261 2.606056 3.823447 4.341932 3.778605 0.000000 3.849299 4.426222 5.567439 2.182300 2.787535 2.816054 1.095684 3.459654 5.250766 5.494623 5.396782 6.380284 6.711868 3.798655 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0.77475 0.05510 0.07310 0.14319 1.17447 0.81410 0.75205 0.64680 0.70968 0.99352 0.85618 0.09014 0.26935 0.10593 1.17434 0.81423 0.73347 0.61727 0.94196 0.81253 0.86918 0.17661 0.04119 0.12469 1.17435 0.81425 0.73542 0.61358 0.89475 0.82712 0.90056 0.08469 0.10743 0.15071 1.17419 0.81432 0.72320 0.69576 0.94622 0.87825 0.90767 0.24164 0.15590 0.20168 1.17422 0.81433 0.72756 0.66700 0.87017 0.92282 0.92838 0.12669 0.22559 0.22654 0.51438 0.26513 0.51403 0.26781 0.51090 0.24672 0.51466 0.27423 0.51236 0.25962 0.51259 0.26131 0.51143 0.24791 0.51390 0.26593 0.51473 0.26876 0.51486 0.24605 0.50809 0.22957 0.51453 0.27977 0.51498 0.28714 0.51419 0.27551 0.51423 0.28450 0.50778 0.21769 0.51175 0.26415 0.51378 0.27153 0.51610 0.27062 0.51049 0.25656 0.51389 0.27355 0.1744 1.6862 1.2187 2.0878 -80.0047 -83.7757 -80.1179 -1.8889 -0.1404 -2.4667 1.2947 -2.4763 1.1816 -1.8889 -0.1404 -2.4667 -32.3593 1.2654 -33.0415 5.4045 7.0595 -0.3026 -3.9763 -0.1585 -4.5932 -0.4059 -2862.5146 -859.6225 -491.5697 27.3417 -5.6486 35.3123 -67.5068 -18.9603 -61.9879 -610.7553 -548.2438 -223.3942 -17.2678 -10.6912 8.0527 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,5,6,7,10,11,9,8,4,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:9.3,12.1/rA:34OO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s3;s3;s3;s10;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330266 0.000000 2.516600 3.613002 0.000000 2.428611 2.491803 4.691981 0.000000 2.905983 3.529859 5.414879 1.556317 0.000000 3.761097 2.809098 5.810589 1.546338 2.546189 0.000000 2.911216 3.524702 4.753175 1.556349 2.542005 2.545883 0.000000 1.386428 1.259858 3.404487 1.546133 2.522838 2.520831 2.521138 0.000000 1.599363 2.835927 1.406936 3.925127 4.409394 5.072085 4.383661 2.551594 0.000000 3.257678 3.495912 1.488588 4.886323 5.955964 5.704989 4.857678 3.626617 2.487754 0.000000 3.136043 4.785502 1.486362 5.248880 5.822740 6.546926 4.939670 4.264181 2.469691 2.509290 0.000000 3.986428 3.397638 2.536339 5.426455 6.518723 5.951546 5.743492 4.020694 3.042801 1.539311 3.851554 0.000000 4.632986 6.100205 2.524459 6.772012 7.358079 8.024791 6.412114 5.727209 3.694445 3.213453 1.542133 4.382422 0.000000 3.282705 3.510243 5.756590 2.209722 1.105585 2.795991 3.516040 2.785765 4.574392 6.323622 6.349718 6.659762 7.855207 0.000000 3.917158 4.458758 6.391221 2.191019 1.106044 2.788114 2.782684 3.487544 5.464284 6.874807 6.682247 7.492207 8.217464 1.789258 0.000000 2.588060 3.922910 5.010546 2.205543 1.103036 3.512312 2.785671 2.770198 4.026026 5.786340 5.212545 6.511626 6.717289 1.791495 1.795458 0.000000 4.593314 3.906649 6.732185 2.183197 2.788458 1.105821 2.784541 3.485558 6.016631 6.655044 7.327031 6.998157 8.824194 3.141930 2.573044 3.802469 0.000000 4.065773 2.759797 6.128076 2.200468 2.799797 1.103691 3.516719 2.776774 5.219215 6.073465 7.023623 6.084378 8.485634 2.595271 3.147738 3.813041 1.795311 0.000000 4.065769 2.749578 5.727085 2.200434 3.516972 1.103907 2.802368 2.772271 5.200161 5.340962 6.530170 5.504885 7.927199 3.812354 3.806925 4.373238 1.795223 1.778975 0.000000 2.597350 3.922103 4.282931 2.205325 2.781886 3.512029 1.103187 2.771739 4.001953 4.639085 4.194314 5.731696 5.656309 3.803645 3.129151 2.569857 3.797798 4.373054 3.816579 0.000000 3.922430 4.452526 5.836862 2.189945 2.784513 2.783700 1.105802 3.485519 5.444426 5.938988 5.923487 6.820548 7.376541 3.801255 2.567019 3.138329 2.564340 3.801472 3.146800 1.795382 0.000000 3.287391 3.500271 4.636263 2.210631 3.516698 2.798752 1.105899 2.781566 4.527617 4.412984 4.886992 5.284677 6.259417 4.383230 3.802034 3.805863 3.140250 3.816152 2.601226 1.792880 1.788858 0.000000 2.088005 3.695770 2.085850 4.458806 4.582933 5.723039 4.938351 3.254406 1.099279 3.431695 2.666893 3.997668 3.767926 4.682905 5.627166 3.990912 6.597848 5.815187 6.012104 4.402465 5.924914 5.265201 0.000000 2.160994 2.360565 2.093765 4.082674 4.642141 4.959540 4.822808 2.563065 1.098801 2.686199 3.426745 2.640778 4.495067 4.593013 5.730795 4.472519 5.993096 4.910586 5.026210 4.666540 5.879498 4.900235 1.832432 0.000000 4.190139 4.581014 2.094535 5.821863 6.898414 6.658112 5.581679 4.658546 3.376245 1.105031 2.575963 2.169724 2.772535 7.339623 7.773990 6.660556 7.557921 7.100094 6.233541 5.272531 6.621750 5.049016 4.172389 3.684916 0.000000 3.044300 3.117782 2.148767 4.179565 5.415681 4.910754 3.987682 3.144451 2.855428 1.114205 2.928529 2.180971 3.882773 5.896208 6.235870 5.366337 5.796647 5.417697 4.462718 3.906146 5.032301 3.403926 3.872598 3.091569 1.782382 0.000000 2.992334 5.009608 2.104937 5.181831 5.457405 6.605786 4.955081 4.309282 2.494754 3.413077 1.105266 4.636856 2.176503 5.960446 6.302496 4.687874 7.328257 7.038483 6.771184 4.087926 5.871996 5.143737 2.256943 3.563007 3.643622 3.762199 0.000000 3.234176 4.847634 2.143450 4.943862 5.643913 6.217117 4.330689 4.209205 3.065924 2.691163 1.112719 4.202917 2.187811 6.330964 6.381830 5.092493 6.897572 6.848601 6.140805 3.565262 5.247106 4.177741 3.430293 4.012209 2.682147 2.701417 1.774190 0.000000 3.607965 2.516343 2.893031 4.798188 5.860292 5.181818 5.376811 3.368161 2.878115 2.195886 4.333334 1.103259 5.124238 5.875627 6.843539 5.979807 6.265500 5.175317 4.787807 5.506661 6.428619 5.012962 3.862774 2.175436 3.094229 2.504070 4.942610 4.665659 0.000000 4.537066 4.161838 2.761327 6.250436 7.192034 6.855091 6.635790 4.765709 3.274502 2.188897 4.029574 1.104705 4.276285 7.250155 8.218830 7.086925 7.921799 6.899195 6.491660 6.520747 7.731220 6.265662 4.018816 2.828994 2.558136 3.104318 4.753779 4.617927 1.803106 0.000000 4.867177 4.002906 3.470985 6.002039 7.239106 6.332995 6.212759 4.722339 4.090719 2.174415 4.635853 1.105437 5.031024 7.417256 8.148396 7.327049 7.345436 6.507707 5.711489 6.308268 7.240972 5.583892 5.077206 3.694789 2.455268 2.533017 5.527428 4.822764 1.779961 1.791686 0.000000 5.132191 6.259695 2.823444 7.123210 7.902724 8.242519 6.712554 6.044024 4.175904 2.972761 2.205932 4.059664 1.104983 8.411096 8.757510 7.376386 9.067040 8.727784 7.996577 6.072364 7.691654 6.378944 4.481719 4.820733 2.196012 3.663221 3.108925 2.569422 4.964105 3.976627 4.495336 0.000000 4.960320 6.374200 2.790974 7.265607 7.740140 8.518209 7.105456 6.094830 3.762940 3.647365 2.188647 4.522808 1.103921 8.106983 8.667455 7.069819 9.374759 8.857466 8.473580 6.364497 8.102595 7.028925 3.642757 4.446956 3.320699 4.502696 2.525668 3.106796 5.232830 4.157281 5.263555 1.786375 0.000000 5.277539 6.952053 3.472818 7.319113 7.812355 8.643205 6.787869 6.437144 4.543641 4.178907 2.186744 5.440825 1.105922 8.396961 8.587082 7.083565 9.355540 9.180940 8.589471 5.923506 7.660725 6.682047 4.490032 5.442630 3.681422 4.695178 2.514702 2.509177 6.168975 5.377138 6.044639 1.783741 1.794854 0.000000 1.2656742 0.4127902 0.3624943 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6802 LenP2D= 22388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.12D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.690664312314 -597.825653162642 -0.134988850328 -597.956624163603 -0.130971000961 -597.003098427862 0.953525735742 -597.952290463473 -0.949192035612 -598.064597507376 -0.112307043903 -598.065832799723 -0.001235292347 -598.065997648346 -0.000164848623 -598.066016353511 -0.000018705166 -598.066064073044 -0.000047719533 -598.066063720118 0.000000352926 -598.066064358813 -0.000000638696 -598.066064391175 -0.000000032362 -598.066064434647 -0.000000043472 -598.066064435132 -0.000000000485 -598.066064435151 -0.000000000019 -598.066064435164 -0.000000000013 -598.066064435 17 5.955378946859e+02 -3.192775721032e+03 1.099823267874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.86331027e-02 6.63397880e-01 4.79487447e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 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 1 -0.006220782 0.024073740 0.006306175 -0.005896389 -0.065172186 -0.022152235 -0.009355908 0.005735096 -0.001121669 0.001907197 -0.010778288 -0.004255281 0.001213702 0.009111666 -0.002998373 -0.003008378 -0.005415243 -0.000913569 0.004467039 0.006048122 0.005366914 -0.010365155 0.046890281 0.020880847 0.017761912 -0.002832300 -0.003679089 0.008760268 0.003080071 -0.003624204 0.002285441 -0.000645503 -0.008090228 -0.005336201 -0.005190924 -0.004444351 0.004119839 0.001289467 0.000406561 -0.002147290 -0.002989185 -0.005399245 -0.005461895 0.001369214 0.004790916 0.002661286 0.001798607 0.000158067 -0.004607462 0.004479534 0.003899197 -0.000864342 -0.000334767 -0.004495008 0.002546805 -0.003117536 0.002709131 0.002455542 0.002471496 -0.001013203 -0.006461830 0.002244673 0.002204781 0.001702264 -0.006175114 0.002636276 0.005692461 -0.005785555 0.001686572 0.002718930 0.004670921 0.003221768 -0.004837023 0.000938524 -0.003388216 -0.001119136 0.001301288 0.001499008 0.000315003 -0.005035340 0.000361205 -0.001464756 -0.001178424 0.000343744 -0.000271917 -0.000198413 0.001065691 0.005851375 0.001512949 -0.001976752 0.000599187 -0.004947237 0.004974289 0.000707857 -0.003499830 0.004881430 0.000007700 0.000305758 -0.004287731 0.001644654 0.005974439 0.004446581 0.065172186 0.009880044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -598.077024479254 -598.077069639522 -0.000045160268 -598.077069551193 0.000000088329 -598.077243856722 -0.000174305529 -598.077243348683 0.000000508039 -598.077244116681 -0.000000767998 -598.077244119613 -0.000000002933 -598.077244168210 -0.000000048597 -598.077244168363 -0.000000000153 -598.077244168384 -0.000000000021 -598.077244168390 -0.000000000006 -598.077244168 11 5.950091220156e+02 -3.151350218704e+03 1.079577915772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777518 -18.742487 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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 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|34 H 1S|2S 1.13248 0.85919 0.95240 0.91228 1.01348 1.17252 1.20339 0.21882 0.37369 0.45730 1.13251 0.85919 0.97126 0.86153 1.27232 1.05542 1.05465 0.44040 0.24331 0.37609 1.15925 0.83112 0.82562 0.67148 1.09346 0.93193 1.03571 0.25641 0.06147 0.16575 1.17439 0.81397 0.72842 0.50656 0.84232 0.87092 0.85422 0.04089 -0.00729 0.00711 1.17427 0.81429 0.72557 0.70319 0.91822 0.87896 0.90207 0.21693 0.17298 0.19399 1.17426 0.81429 0.72491 0.70123 0.88272 0.89387 0.92738 0.17833 0.15605 0.23894 1.17427 0.81428 0.72558 0.70349 0.92409 0.91748 0.85699 0.21934 0.22586 0.14064 1.17470 0.81383 0.80557 0.27194 0.84904 0.82412 0.74394 0.05063 0.06131 0.16189 1.17452 0.81408 0.75504 0.64638 0.70639 0.98999 0.84924 0.09904 0.24845 0.11002 1.17434 0.81426 0.73437 0.61295 0.94979 0.79909 0.87645 0.16817 0.03708 0.13309 1.17434 0.81429 0.73592 0.61398 0.88173 0.83367 0.91011 0.07067 0.11546 0.16754 1.17423 0.81435 0.72379 0.69636 0.94077 0.87322 0.90155 0.23861 0.15454 0.19153 1.17426 0.81436 0.72697 0.67340 0.86140 0.91840 0.92555 0.11516 0.21811 0.22857 0.51074 0.27249 0.51024 0.28001 0.50945 0.25315 0.51072 0.28959 0.50985 0.26415 0.50989 0.26623 0.50948 0.25432 0.51028 0.27842 0.51091 0.27641 0.51722 0.24539 0.51118 0.22850 0.51805 0.28048 0.51323 0.27552 0.51646 0.26735 0.51389 0.27672 0.50771 0.22598 0.50896 0.27483 0.50931 0.27848 0.51184 0.27698 0.50940 0.26507 0.50901 0.27915 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 O O 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 H -0.295538 -0.266671 -0.032195 0.168498 -0.700468 -0.691971 -0.702027 0.243032 -0.393159 -0.299586 -0.317730 -0.708951 -0.656191 0.216766 0.209754 0.237408 0.199685 0.226001 0.223880 0.236196 0.211296 0.212676 0.237389 0.260321 0.201473 0.211245 0.216193 0.209393 0.266318 0.216210 0.212213 0.211173 0.225523 0.211845 0.00000 5.67524656e-01 6.53383963e-01 4.76327952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4425 1.6607 1.2107 2.5109 -76.8437 -84.0308 -80.1048 -1.9375 -0.1737 -2.2941 3.4827 -3.7044 0.2216 -1.9375 -0.1737 -2.2941 -17.7264 -1.9229 -37.7063 9.3516 8.0559 -1.6624 -1.0553 -1.3520 -6.0236 -0.6215 -3193.8474 -876.6958 -463.5757 54.5872 1.5636 63.4480 -63.3585 -7.2852 -57.6719 -672.5829 -599.3824 -221.3886 -13.3731 -5.0793 22.5462 0 -598.0772442 3.426E-9 3.463E-5 2.58932,-2.7541016,0.1647816,-1.4405208,-0.1291368,-1.7055873 C01 [X(C10H21N1O2)] 0.5675247 0.653384 0.476328 @ 0.000016851 -0.000032412 -0.000054677 0.000040056 -0.000008997 -0.000016461 -0.000009271 -0.000034466 -0.000132731 0.000039512 -0.000025497 -0.000158102 -0.000028751 0.000027815 0.000027587 -0.000021075 -0.000032349 0.000032379 0.000032012 -0.000029369 0.000036178 -0.000012708 0.000077804 0.000134909 0.000011388 0.000015379 0.000070083 -0.000054495 -0.000018436 0.000037876 0.000017703 0.000057071 0.000096207 0.000010660 -0.000015132 -0.000002428 -0.000031758 -0.000013146 -0.000031581 0.000008032 0.000007690 0.000019291 0.000006490 -0.000006779 -0.000014219 -0.000014340 -0.000022037 -0.000007773 0.000021364 -0.000005862 -0.000017257 0.000000425 0.000008462 0.000003621 0.000003632 0.000017007 -0.000017420 -0.000004142 0.000007481 -0.000009311 0.000018117 -0.000010712 -0.000014630 -0.000014885 0.000009312 -0.000013978 -0.000028820 0.000015034 0.000005225 -0.000005582 0.000020891 0.000011483 -0.000009802 -0.000009091 -0.000011511 0.000013920 -0.000022201 0.000010037 0.000000785 -0.000006601 -0.000028153 -0.000000770 0.000001647 0.000003469 0.000006816 -0.000010255 0.000032251 -0.000000338 -0.000000894 0.000017309 -0.000003789 0.000005668 -0.000021659 0.000006339 0.000034836 -0.000007999 -0.000003049 0.000008493 0.000021993 -0.000010525 -0.000010352 -0.000000010 166.11249999999995 AuxInfo=1/0/N:12,13,5,6,7,10,11,9,8,4,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:9.3,12.1/rA:34OO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s3;s3;s3;s10;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000282808 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,5,6,7,10,11,9,8,4,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:9.3,12.1/rA:34OO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s3;s3;s3;s10;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9881.inp" -scrdir="/scratch/" chk=000282808-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 000282808 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 (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| 0.000449 0.000088 0.078707 0.029536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.962495e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.6859175049 172 396 172 52 52 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 34 34 34 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,5,6,7,10,11,9,8,4,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:9.3,12.1/rA:34OO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s3;s3;s3;s10;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330267 0.000000 2.516600 3.613003 0.000000 2.428612 2.491803 4.691981 0.000000 2.905983 3.529859 5.414879 1.556318 0.000000 3.761097 2.809098 5.810589 1.546337 2.546189 0.000000 2.911216 3.524702 4.753175 1.556349 2.542006 2.545883 0.000000 1.386428 1.259858 3.404486 1.546134 2.522839 2.520832 2.521138 0.000000 1.599363 2.835927 1.406936 3.925127 4.409394 5.072085 4.383661 2.551594 0.000000 3.257677 3.495912 1.488588 4.886323 5.955964 5.704989 4.857678 3.626617 2.487755 0.000000 3.136042 4.785503 1.486362 5.248880 5.822740 6.546925 4.939670 4.264180 2.469691 2.509291 0.000000 3.986428 3.397639 2.536338 5.426455 6.518724 5.951547 5.743492 4.020693 3.042801 1.539311 3.851553 0.000000 4.632986 6.100206 2.524459 6.772012 7.358080 8.024791 6.412114 5.727209 3.694445 3.213453 1.542134 4.382421 0.000000 3.282704 3.510242 5.756589 2.209722 1.105584 2.795991 3.516039 2.785765 4.574391 6.323622 6.349717 6.659761 7.855207 0.000000 3.917158 4.458758 6.391221 2.191019 1.106044 2.788114 2.782684 3.487545 5.464284 6.874807 6.682247 7.492207 8.217464 1.789257 0.000000 2.588060 3.922911 5.010546 2.205543 1.103036 3.512312 2.785671 2.770199 4.026026 5.786340 5.212544 6.511626 6.717289 1.791494 1.795458 0.000000 4.593314 3.906648 6.732185 2.183197 2.788459 1.105820 2.784541 3.485558 6.016631 6.655044 7.327031 6.998157 8.824194 3.141930 2.573044 3.802470 0.000000 4.065773 2.759797 6.128076 2.200468 2.799797 1.103691 3.516719 2.776774 5.219215 6.073465 7.023622 6.084379 8.485634 2.595271 3.147738 3.813042 1.795310 0.000000 4.065768 2.749577 5.727085 2.200433 3.516972 1.103907 2.802369 2.772271 5.200160 5.340961 6.530169 5.504885 7.927199 3.812353 3.806925 4.373238 1.795222 1.778975 0.000000 2.597350 3.922103 4.282931 2.205326 2.781886 3.512028 1.103187 2.771739 4.001953 4.639085 4.194314 5.731696 5.656309 3.803644 3.129152 2.569857 3.797798 4.373054 3.816578 0.000000 3.922429 4.452526 5.836861 2.189945 2.784513 2.783699 1.105801 3.485519 5.444426 5.938987 5.923487 6.820547 7.376541 3.801254 2.567019 3.138329 2.564340 3.801472 3.146799 1.795382 0.000000 3.287390 3.500271 4.636263 2.210631 3.516699 2.798752 1.105899 2.781565 4.527616 4.412984 4.886992 5.284677 6.259417 4.383230 3.802034 3.805863 3.140250 3.816152 2.601226 1.792880 1.788858 0.000000 2.088005 3.695771 2.085849 4.458807 4.582934 5.723039 4.938351 3.254406 1.099279 3.431695 2.666892 3.997668 3.767925 4.682905 5.627167 3.990912 6.597848 5.815187 6.012103 4.402465 5.924914 5.265201 0.000000 2.160994 2.360565 2.093764 4.082674 4.642141 4.959540 4.822808 2.563065 1.098801 2.686199 3.426745 2.640777 4.495067 4.593013 5.730795 4.472520 5.993096 4.910586 5.026210 4.666541 5.879498 4.900235 1.832432 0.000000 4.190139 4.581014 2.094535 5.821863 6.898414 6.658112 5.581679 4.658545 3.376245 1.105031 2.575963 2.169723 2.772536 7.339623 7.773991 6.660556 7.557920 7.100094 6.233541 5.272530 6.621749 5.049016 4.172388 3.684916 0.000000 3.044299 3.117782 2.148767 4.179564 5.415681 4.910754 3.987681 3.144451 2.855428 1.114205 2.928528 2.180972 3.882773 5.896207 6.235870 5.366337 5.796647 5.417697 4.462717 3.906145 5.032300 3.403926 3.872598 3.091569 1.782382 0.000000 2.992334 5.009608 2.104937 5.181831 5.457405 6.605786 4.955080 4.309282 2.494754 3.413077 1.105266 4.636855 2.176503 5.960445 6.302496 4.687873 7.328257 7.038483 6.771183 4.087926 5.871995 5.143737 2.256943 3.563007 3.643622 3.762198 0.000000 3.234176 4.847635 2.143451 4.943862 5.643913 6.217117 4.330689 4.209205 3.065924 2.691163 1.112719 4.202917 2.187811 6.330963 6.381830 5.092493 6.897572 6.848601 6.140805 3.565261 5.247105 4.177741 3.430293 4.012210 2.682147 2.701417 1.774190 0.000000 3.607965 2.516343 2.893031 4.798188 5.860292 5.181819 5.376811 3.368161 2.878115 2.195886 4.333334 1.103260 5.124238 5.875627 6.843540 5.979808 6.265500 5.175317 4.787807 5.506661 6.428619 5.012962 3.862774 2.175436 3.094229 2.504071 4.942609 4.665659 0.000000 4.537066 4.161837 2.761326 6.250436 7.192034 6.855091 6.635790 4.765709 3.274502 2.188897 4.029573 1.104705 4.276284 7.250154 8.218830 7.086924 7.921798 6.899195 6.491659 6.520747 7.731219 6.265661 4.018815 2.828993 2.558136 3.104318 4.753779 4.617927 1.803106 0.000000 4.867178 4.002907 3.470985 6.002039 7.239106 6.332995 6.212759 4.722339 4.090719 2.174414 4.635853 1.105437 5.031024 7.417256 8.148396 7.327050 7.345436 6.507707 5.711489 6.308268 7.240971 5.583892 5.077206 3.694789 2.455268 2.533018 5.527428 4.822764 1.779961 1.791686 0.000000 5.132191 6.259696 2.823445 7.123210 7.902724 8.242519 6.712554 6.044024 4.175904 2.972761 2.205932 4.059664 1.104983 8.411095 8.757510 7.376386 9.067040 8.727784 7.996577 6.072364 7.691654 6.378944 4.481718 4.820733 2.196013 3.663221 3.108924 2.569422 4.964106 3.976627 4.495336 0.000000 4.960319 6.374200 2.790974 7.265606 7.740139 8.518209 7.105455 6.094830 3.762940 3.647365 2.188647 4.522807 1.103920 8.106982 8.667454 7.069818 9.374758 8.857466 8.473579 6.364496 8.102594 7.028924 3.642756 4.446955 3.320699 4.502695 2.525668 3.106795 5.232830 4.157280 5.263555 1.786375 0.000000 5.277538 6.952053 3.472818 7.319113 7.812355 8.643205 6.787869 6.437144 4.543642 4.178907 2.186745 5.440825 1.105923 8.396960 8.587082 7.083565 9.355540 9.180940 8.589471 5.923506 7.660724 6.682047 4.490031 5.442630 3.681422 4.695178 2.514702 2.509177 6.168975 5.377139 6.044639 1.783741 1.794854 0.000000 C10H21NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,13,5,6,7,10,11,9,8,4,3,2,1/E:(1,2)(3,4,5)(6,7)/CRV:9.3,12.1/rA:34OO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s3;s3;s3;s10;s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2656741 0.4127902 0.3624943 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= 7260 NPrTT= 35847 LenC2= 6802 LenP2D= 22388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.12D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.709702223226 -597.837061622439 -0.127359399213 -597.915229557835 -0.078167935396 -597.202340168992 0.712889388843 -598.009444776762 -0.807104607769 -598.066514573042 -0.057069796281 -598.076573730405 -0.010059157363 -598.077124758142 -0.000551027737 -598.077182511181 -0.000057753039 -598.077186712455 -0.000004201275 -598.077201337492 -0.000014625036 -598.077201626795 -0.000000289304 -598.077201459794 0.000000167002 -598.077201705295 -0.000000245501 -598.077201714350 -0.000000009055 -598.077201714658 -0.000000000308 -598.077201714704 -0.000000000046 -598.077201714705 -0.000000000001 -598.077201715 18 5.950092878526e+02 -3.151350141989e+03 1.079577734917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 939524096 MDV= 828729490 LenX= 828729490 LenY= 828699465 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283515. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.24D-15 1.00D-09 XBig12= 1.31D+02 5.30D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 1.02D+02 4.22D+00. 102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 7.87D-02 5.26D-02. 102 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 2.01D-05 3.01D-04. 41 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 1.31D-09 3.17D-06. 3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 3.48D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 452 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.068 2.931 121.346 -0.680 0.847 104.930 205.087 5.278 210.532 -0.338 2.305 170.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1714.600S 2018-03-26T11:29:34.000+02:00 -18.77753 -18.74250 -14.00613 -10.00831 -9.96674 -9.92830 -9.92365 -9.92153 -9.88824 -9.88287 -9.88126 -9.87704 -9.87459 -0.97952 -0.90332 -0.84956 -0.73673 -0.69254 -0.67776 -0.61641 -0.61403 -0.60779 -0.56510 -0.55483 -0.51003 -0.46623 -0.44525 -0.44045 -0.42047 -0.40201 -0.39649 -0.39314 -0.38816 -0.37098 -0.36572 -0.35484 -0.34928 -0.33791 -0.33423 -0.32536 -0.32357 -0.31455 -0.31180 -0.31037 -0.30371 -0.29495 -0.29005 -0.28347 -0.27649 -0.24448 -0.20990 -0.18339 -0.03059 0.03863 0.07754 0.08564 0.09801 0.10303 0.10957 0.11690 0.12299 0.12375 0.12738 0.12843 0.13264 0.13847 0.15475 0.15766 0.16329 0.17107 0.17392 0.17669 0.17902 0.17953 0.18184 0.18955 0.19350 0.19906 0.21274 0.21475 0.21883 0.21998 0.23121 0.24514 0.25044 0.25689 0.26990 0.28154 0.28776 0.29298 0.29553 0.29751 0.29981 0.32256 0.32416 0.33587 0.33892 0.36105 0.36244 0.37270 0.37494 0.38715 0.38872 0.41007 0.42156 0.43032 0.44376 0.45048 0.45606 0.48586 0.49628 0.50838 0.52241 0.53567 0.57565 0.61539 0.65888 0.66889 0.73278 0.75323 0.77681 0.79381 0.82381 0.86468 0.87820 0.88963 0.89720 0.91515 0.94354 0.95201 0.95569 0.97012 0.98948 1.01233 1.04582 1.05299 1.05837 1.07097 1.08725 1.09386 1.10651 1.11213 1.13219 1.14337 1.15118 1.15933 1.16651 1.18522 1.20734 1.22970 1.23483 1.27598 1.30093 1.33868 1.36570 1.39120 1.48490 1.72255 1.78874 22.42015 22.47584 22.54670 22.56576 22.58142 22.63001 22.63817 22.64747 22.64911 22.69069 31.50038 41.54182 41.58016 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 O O 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 H -0.295450 -0.266566 -0.032120 0.168872 -0.700460 -0.692123 -0.701962 0.242574 -0.393256 -0.299600 -0.317679 -0.708874 -0.656066 0.216743 0.209732 0.237376 0.199735 0.226042 0.223909 0.236139 0.211283 0.212651 0.237432 0.260352 0.201447 0.211240 0.216165 0.209351 0.266298 0.216184 0.212188 0.211133 0.225494 0.211814 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 O N C C C C C C C C C C -0.295450 -0.266566 -0.032120 0.168872 -0.036609 -0.042438 -0.041888 0.242574 0.104528 0.113088 0.107837 -0.014204 -0.007625 0.00000 -5.35776326e-01 -7.73356346e-01 3.01053113e-01 1.48068346e+02 2.93076779e+00 1.21345726e+02 -6.80052211e-01 8.46555148e-01 1.04930083e+02 -13.2662 -9.6375 -5.6610 -0.0006 0.0002 0.0007 25.3686 35.6956 43.6760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9101 35.4375 43.3292 70.6510 71.5538 91.6061 144.4922 160.4648 180.1100 193.1955 222.9262 242.5492 254.4530 263.6657 269.9452 292.7109 304.0747 344.3092 347.1683 367.2983 423.7065 457.6965 482.3375 548.4532 580.6294 634.6090 720.3990 742.0483 750.9973 789.8016 807.7465 850.2340 902.7666 930.3509 935.1089 951.2981 1013.8668 1021.1691 1024.1720 1030.3277 1076.1435 1079.6968 1085.8642 1121.1438 1122.1772 1173.2569 1208.9453 1230.5596 1243.3988 1262.4715 1267.3868 1304.3045 1321.6850 1334.5758 1363.3899 1367.3061 1375.5764 1384.9754 1387.4169 1399.4781 1401.5937 1451.0227 1454.1627 1464.3278 1464.3630 1469.6323 1471.4279 1472.6995 1475.1923 1476.8710 1487.4044 1491.4217 1498.1670 1504.7779 1595.8809 2920.2897 2934.5641 2978.3070 2979.8866 2985.2047 2986.5018 2987.6022 3033.7881 3039.7768 3067.4717 3070.4196 3073.8121 3079.4972 3082.3328 3085.0330 3092.2356 3092.6172 3096.6102 3096.6926 3098.4174 3152.5287 3.0950 3.1512 4.4255 3.1984 2.2940 2.5447 2.1512 3.3442 1.0466 1.4057 1.3922 1.3135 1.0888 2.6135 1.9716 1.7958 2.5870 2.8893 3.0215 2.3918 2.4428 3.1434 2.1366 3.8258 4.2770 7.8105 6.8060 3.5296 2.9505 1.2004 1.1997 2.4941 2.0250 1.7153 1.5742 1.2036 2.1738 1.4452 1.4775 1.8441 2.2999 3.0148 1.8144 1.9679 1.9035 1.6185 2.9245 2.8460 1.6968 2.4046 1.1712 1.5192 1.2183 1.4872 1.3726 1.1850 1.2002 1.2832 1.2242 1.3604 1.3746 1.0506 1.1090 1.0490 1.0526 1.0471 1.0604 1.0515 1.0676 1.0574 1.0823 1.0725 1.0676 1.0792 9.0489 1.0700 1.0695 1.0347 1.0352 1.0358 1.0356 1.0359 1.0899 1.0928 1.0576 1.0999 1.0996 1.0982 1.0984 1.0995 1.1004 1.1008 1.0999 1.1012 1.0993 1.1129 0.0010 0.0023 0.0049 0.0094 0.0069 0.0126 0.0265 0.0507 0.0200 0.0309 0.0408 0.0455 0.0415 0.1070 0.0846 0.0907 0.1409 0.2018 0.2146 0.1901 0.2584 0.3880 0.2929 0.6780 0.8495 1.8533 2.0811 1.1451 0.9804 0.4412 0.4612 1.0623 0.9724 0.8748 0.8110 0.6418 1.3165 0.8879 0.9131 1.1534 1.5693 2.0707 1.2605 1.4574 1.4123 1.3127 2.5183 2.5391 1.5456 2.2581 1.1084 1.5227 1.2539 1.5607 1.5033 1.3053 1.3380 1.4502 1.3884 1.5699 1.5910 1.3033 1.3817 1.3252 1.3299 1.3324 1.3527 1.3436 1.3689 1.3589 1.4107 1.4056 1.4119 1.4398 13.5784 5.3761 5.4264 5.4074 5.4159 5.4383 5.4419 5.4476 5.9102 5.9492 5.8634 6.1096 6.1212 6.1362 6.1486 6.1656 6.1996 6.2032 6.2141 6.2215 6.2180 6.5168 0.4876 0.4283 0.7288 0.1006 0.5358 0.6950 12.2037 1.9584 0.2826 1.3324 0.5204 7.0846 1.3544 7.6285 4.2391 1.0333 2.5261 1.6282 4.6667 2.0294 2.1680 42.8958 2.9309 11.0548 26.5603 362.2442 2.8181 2.8776 1.8858 7.0314 15.1187 13.3898 1.3364 2.6331 3.8605 0.0996 20.5687 10.9413 27.1651 19.8394 16.0531 337.8920 19.3978 45.2458 28.7719 38.3807 5.8323 16.4247 38.4211 3.7160 3.6386 38.2284 5.6492 11.2988 8.5156 16.8339 18.9676 25.8069 19.4889 32.7619 17.0590 0.1303 17.6212 8.0462 0.2646 0.8154 7.5049 12.1912 2.7366 14.0728 14.9106 14.9323 34.0591 4.9448 174.0330 41.8973 62.3262 37.1307 19.5086 31.1761 34.3261 29.1655 26.6851 13.0234 23.8011 17.2434 28.3167 45.2415 34.7579 56.8085 2.5827 48.5766 33.3873 16.4721 48.9922 5.2874 8 8 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 1 -0.01 0.04 -0.04 0.05 0.03 -0.12 0.00 -0.01 -0.01 -0.02 0.02 0.01 -0.06 -0.13 0.12 0.03 0.00 -0.09 -0.09 0.17 0.09 0.01 0.03 -0.06 -0.01 0.05 -0.02 0.04 -0.09 0.07 0.00 -0.04 -0.10 0.06 -0.04 0.18 0.00 -0.03 -0.05 -0.01 -0.24 0.06 -0.10 -0.15 0.19 -0.11 -0.11 0.19 0.00 0.00 -0.04 0.07 -0.10 -0.15 0.06 0.10 -0.17 -0.12 0.18 0.16 -0.11 0.17 0.16 -0.07 0.28 0.02 -0.01 0.09 -0.06 -0.01 0.07 0.03 0.04 -0.11 0.07 0.05 -0.16 0.05 -0.04 0.02 -0.17 0.03 -0.12 -0.13 0.05 -0.02 0.17 0.04 0.04 0.21 0.09 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