Gaussian 09 GINC-KIMIK2031 CBGUSER 000033362 EM64L-G09RevD.01 2-May-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 218.1439999999999 0 1 AuxInfo=1/0/N:8,6,5,13,14,15,10,11,16,7,12,9,17,4,2,3,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1ONCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s12;s15;s2s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-564.inp" -scrdir="/scratch/" chk=000033362.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 000033362 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 16 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 15.9949146 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 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 0 0 0 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 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 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 7 9 17 4 34 17 33 6 7 18 19 8 20 21 22 23 24 25 26 10 11 13 27 14 28 13 14 15 29 30 16 31 17 32 1.421 1.3707 1.2267 1.4018 0.9723 1.3716 1.0138 1.5261 1.5219 1.0973 1.0973 1.5202 1.0962 1.0961 1.098 1.0962 1.0946 1.0946 1.0945 1.39 1.3899 1.3948 1.0857 1.395 1.0863 1.3948 1.3949 1.4544 1.0861 1.0873 1.352 1.0879 1.4893 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 3 3 17 6 6 6 7 7 18 5 5 5 8 8 20 1 1 1 5 5 22 6 6 6 24 24 25 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 16 15 15 17 2 2 4 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 34 17 33 33 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 10 11 11 13 27 27 14 28 28 14 15 15 12 29 29 12 30 30 16 31 31 17 32 32 4 16 16 116.8244 100.1667 115.8021 116.8599 127.0716 111.6745 110.2779 110.2111 109.4321 109.2501 105.8209 111.5023 109.9263 109.8519 108.9969 109.247 107.213 108.8515 111.6536 109.1427 107.7329 110.0233 109.4191 111.0185 110.9888 110.2624 108.3107 108.0722 108.0817 119.6396 119.652 120.7084 119.6457 122.6087 117.7141 119.6475 120.5645 119.788 120.0071 120.0129 119.98 120.0022 117.4164 122.5611 119.9892 118.941 121.0698 125.2649 115.3803 119.3515 120.6151 122.464 116.9059 125.5589 122.7717 111.6687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 34 34 3 3 33 33 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 11 11 1 1 10 10 9 9 27 27 9 9 28 28 14 14 15 15 13 13 15 15 13 13 14 14 12 12 31 31 15 15 32 32 1 1 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 7 7 7 9 9 4 4 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 22 23 10 11 17 33 2 16 2 16 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 14 28 14 28 12 29 12 29 12 30 12 30 10 29 10 29 11 30 11 30 16 31 16 31 17 32 17 32 2 4 2 4 150.8151 32.0099 -89.0855 30.0001 -150.0099 96.7449 -88.759 -0.0018 179.7068 -173.8456 5.863 178.2385 57.2436 -60.5017 -59.8577 179.1474 61.4022 56.6128 -64.3822 177.8726 -179.3503 -58.116 61.0966 58.2598 179.4942 -61.2932 -57.1709 64.0634 -176.7239 -60.3511 60.1722 179.9069 61.1847 -178.2919 -58.5573 178.0376 -61.439 58.2956 179.9872 2.0777 -0.0028 -177.9123 -179.9799 0.037 0.01 -179.973 -0.004 -178.4057 178.0069 -0.3949 -0.0105 -179.923 179.9727 0.0602 0.0034 178.3201 -179.9724 -1.6557 0.0038 179.9144 179.9796 -0.1098 -19.9948 160.6788 160.0294 -19.297 -179.5461 -0.9966 -0.2443 178.3052 -0.9587 179.3232 -179.5863 0.6956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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= 9316 NPrTT= 47379 LenC2= 7457 LenP2D= 23980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.78D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00387 0.00430 0.00499 0.00639 0.00937 0.01332 0.01400 0.01878 0.01908 0.01991 0.02062 0.02156 0.02160 0.02162 0.02174 0.02187 0.02194 0.02199 0.02274 0.02793 0.02876 0.03634 0.03653 0.04911 0.04918 0.05392 0.05461 0.05570 0.05601 0.05647 0.08279 0.08335 0.11092 0.12100 0.12189 0.13535 0.15067 0.15990 0.15999 0.16000 0.16001 0.16006 0.16011 0.16047 0.16078 0.16232 0.19944 0.21552 0.21913 0.21928 0.22011 0.22170 0.22303 0.22938 0.23086 0.23931 0.24434 0.24999 0.25143 0.27700 0.29751 0.30007 0.30194 0.30684 0.33721 0.33898 0.33986 0.34052 0.34081 0.34113 0.34190 0.34283 0.34290 0.34490 0.35072 0.35125 0.35232 0.35274 0.35417 0.35515 0.35905 0.39403 0.42435 0.43145 0.45361 0.46213 0.46447 0.47015 0.47274 0.48948 0.49599 0.52920 0.53077 0.54997 0.87503 RFO step: Lambda=-3.36051209D-07. 1 2 3 0.00219105 0.00000360 0.00000000 0.00002655 0.00002643 0.00002643 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 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 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 2.79602 2.63891 2.43761 2.70926 1.92505 2.61191 1.92263 2.92296 2.89001 2.09152 2.09161 2.91725 2.09611 2.09619 2.09749 2.09750 2.08996 2.08996 2.08823 2.68700 2.68114 2.65846 2.06681 2.64975 2.06726 2.69077 2.69931 2.76650 2.07071 2.07209 2.58993 2.07842 2.77847 2.07485 2.06534 1.73785 2.04039 1.96738 2.27540 1.95634 1.91857 1.91842 1.90083 1.90173 1.86559 1.95989 1.91225 1.91199 1.90984 1.90936 1.85769 1.86765 1.90867 1.90914 1.93969 1.93900 1.89925 1.93767 1.93709 1.94302 1.87932 1.88193 1.88222 2.17511 2.01751 2.09057 2.08805 2.11098 2.08416 2.09127 2.07065 2.12126 2.05109 2.15930 2.07280 2.12276 2.06824 2.09218 2.12264 2.08341 2.07714 2.23151 2.03465 2.01703 2.09942 2.12925 2.05451 2.03829 2.20884 2.03605 -3.13152 1.04900 -1.02941 -0.00175 3.13936 0.00213 3.13714 -0.00194 3.13967 -3.13557 0.00605 -3.14086 1.01624 -1.01558 -1.02422 3.13289 1.10106 1.02463 -1.10145 -3.13327 3.13847 -1.06194 1.05552 1.01165 3.09442 -1.07130 -1.01745 1.06532 -3.10040 -1.04762 1.04196 3.13875 1.07983 -3.11378 -1.01698 3.10879 -1.08482 1.01198 3.13986 -0.00171 -0.00123 3.14038 -3.13992 0.00082 0.00122 -3.14123 0.00020 -3.14156 -3.14142 0.00001 -0.00016 3.14106 -3.14087 0.00035 0.00083 -3.14060 -3.14002 0.00174 -0.00085 3.14111 3.14004 -0.00119 -0.00124 3.13999 3.14111 -0.00085 3.14073 -0.00062 -0.00050 3.14134 0.00015 -3.14147 3.14151 -0.00011 -0.00023 0.00003 0.00009 0.00005 0.00002 0.00020 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00008 0.00001 0.00001 0.00007 0.00001 -0.00012 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00100 0.00006 -0.00018 -0.00005 0.00035 0.00036 0.00005 -0.00004 0.00015 0.00002 0.00003 0.00006 0.00004 0.00004 0.00017 0.00014 0.00001 0.00003 0.00002 0.00015 -0.00012 -0.00012 0.00001 0.00011 -0.00001 0.00013 -0.00009 0.00005 0.00002 0.00003 0.00000 0.00000 -0.00010 0.00003 0.00020 -0.00022 -0.00014 0.00014 -0.00058 -0.00006 -0.00001 0.00013 0.00014 -0.00022 0.00002 0.00007 -0.00003 0.00004 0.00004 -0.00008 -0.00005 0.00020 0.00051 0.00024 -0.00033 -0.00013 -0.00046 -0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00010 0.00004 0.00005 -0.00001 -0.00020 0.00022 -0.00009 0.00018 -0.00009 -0.00004 0.00008 -0.00005 0.00000 0.00007 -0.00008 0.00008 -0.00015 0.00006 -0.00003 -0.00012 0.00015 0.00015 -0.00008 -0.00007 -0.00031 0.00048 -0.00018 -0.00044 -0.00045 -0.00034 0.00013 -0.00008 -0.00018 0.00130 0.00008 -0.00022 -0.00173 -0.00203 -0.00024 -0.00031 -0.00026 -0.00010 -0.00018 -0.00013 -0.00001 -0.00009 -0.00004 0.00286 0.00341 0.00251 0.00281 0.00336 0.00247 0.00283 0.00339 0.00249 -0.00007 -0.00011 -0.00011 -0.00003 -0.00007 -0.00008 -0.00011 -0.00015 -0.00016 -0.00029 -0.00033 -0.00007 -0.00012 0.00032 0.00027 0.00013 0.00008 -0.00005 -0.00003 0.00000 0.00002 -0.00007 -0.00003 -0.00002 0.00002 0.00010 0.00009 0.00015 0.00014 -0.00004 -0.00008 -0.00009 -0.00013 0.00013 0.00018 0.00018 0.00023 -0.00017 -0.00012 -0.00021 -0.00017 0.00025 0.00058 0.00021 0.00054 -0.00012 0.00001 0.00020 0.00007 -0.00007 0.00022 0.00000 -0.00004 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00005 -0.00006 0.00000 -0.00007 -0.00001 0.00002 0.00011 -0.00022 0.00002 0.00000 0.00012 0.00003 -0.00030 -0.00002 -0.00006 0.00016 0.00011 -0.00021 0.00013 0.00006 -0.00006 0.00002 0.00007 -0.00010 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00003 0.00007 0.00003 -0.00005 0.00004 -0.00011 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00010 0.00001 0.00008 -0.00006 -0.00005 0.00011 -0.00003 -0.00011 0.00014 0.00000 -0.00002 0.00003 0.00004 0.00009 -0.00013 -0.00003 0.00011 -0.00008 0.00012 0.00004 -0.00015 -0.00005 0.00004 0.00001 0.00008 -0.00017 0.00009 0.00005 0.00005 0.00013 0.00006 0.00026 -0.00229 0.00125 0.00117 0.00102 -0.00312 -0.00327 0.00127 0.00127 0.00131 0.00136 0.00136 0.00140 0.00134 0.00134 0.00138 0.00122 0.00130 0.00115 0.00121 0.00128 0.00113 0.00122 0.00130 0.00114 -0.00024 -0.00024 -0.00027 -0.00026 -0.00026 -0.00029 -0.00028 -0.00027 -0.00030 0.00019 0.00028 -0.00001 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1.91858 1.90104 1.90142 1.86561 1.95997 1.91219 1.91204 1.90990 1.90931 1.85761 1.86788 1.90925 1.90942 1.93931 1.93891 1.89869 1.93769 1.93704 1.94300 1.87930 1.88198 1.88223 2.17492 2.01756 2.09070 2.08797 2.11073 2.08449 2.09116 2.07072 2.12131 2.05104 2.15936 2.07278 2.12280 2.06841 2.09197 2.12269 2.08337 2.07712 2.23159 2.03457 2.01702 2.09952 2.12921 2.05445 2.03807 2.20915 2.03596 -3.13191 1.04861 -1.02963 -0.00156 3.13954 -0.00035 3.13970 -0.00070 3.14047 -3.14042 0.00076 -3.13983 1.01720 -1.01453 -1.02297 3.13406 1.10233 1.02596 -1.10020 -3.13193 -3.14063 -1.05724 1.05918 1.01568 3.09907 -1.06770 -1.01339 1.07000 -3.09676 -1.04793 1.04161 3.13837 1.07954 -3.11411 -1.01735 3.10840 -1.08525 1.01152 3.13977 -0.00177 -0.00132 3.14033 -3.13983 0.00090 0.00130 -3.14115 0.00023 -3.14147 -3.14142 0.00006 -0.00019 3.14098 -3.14090 0.00027 0.00085 -3.14063 -3.13996 0.00174 -0.00088 3.14114 3.13998 -0.00119 -0.00084 3.14009 3.14154 -0.00071 3.14022 -0.00080 -0.00072 3.14144 -0.00055 3.14152 3.14050 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000032 0.009179 0.002191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.786641e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 7 9 17 4 34 17 33 6 7 18 19 8 20 21 22 23 24 25 26 10 11 13 27 14 28 13 14 15 29 30 16 31 17 32 1.4796 1.3965 1.2899 1.4337 1.0187 1.3822 1.0174 1.5468 1.5293 1.1068 1.1068 1.5437 1.1092 1.1093 1.1099 1.1099 1.106 1.106 1.105 1.4219 1.4188 1.4068 1.0937 1.4022 1.0939 1.4239 1.4284 1.464 1.0958 1.0965 1.3705 1.0999 1.4703 1.098 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 4 3 3 17 6 6 6 7 7 18 5 5 5 8 8 20 1 1 1 5 5 22 6 6 6 24 24 25 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 16 15 15 17 2 2 4 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 34 17 33 33 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 10 11 11 13 27 27 14 28 28 14 15 15 12 29 29 12 30 30 16 31 31 17 32 32 4 16 16 118.3355 99.5713 116.9056 112.7224 130.3706 112.0902 109.9258 109.9175 108.9093 108.9612 106.8903 112.2937 109.5637 109.5487 109.426 109.3985 106.438 107.0082 109.3587 109.3858 111.1361 111.0967 108.8192 111.0202 110.9869 111.3266 107.6773 107.8264 107.8433 124.6247 115.5947 119.7806 119.6362 120.9501 119.4137 119.8211 118.6397 121.5392 117.5186 123.7188 118.7626 121.6251 118.5017 119.8732 121.6183 119.3704 119.0112 127.856 116.5769 115.5672 120.288 121.997 117.715 116.7857 126.5571 116.6573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 9 7 7 34 34 3 3 33 33 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 11 11 1 1 10 10 9 9 27 27 9 9 28 28 14 14 15 15 13 13 15 15 13 13 14 14 12 12 31 31 15 15 32 1 1 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 7 7 7 9 9 4 4 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 22 23 10 11 17 33 2 16 2 16 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 14 28 14 28 12 29 12 29 12 30 12 30 10 29 10 29 11 30 11 30 16 31 16 31 17 32 17 32 2 4 2 -179.4228 60.1033 -58.9809 -0.1003 179.8722 0.1221 179.7451 -0.1112 179.8901 -179.6547 0.3465 -179.9583 58.2264 -58.1884 -58.6836 179.5011 63.0862 58.7069 -63.1084 -179.5233 -180.1787 -60.8448 60.477 57.9634 177.2973 -61.3809 -58.2954 61.0384 -177.6398 -60.0241 59.6999 179.8374 61.8696 -178.4064 -58.2689 178.1204 -62.1556 57.9819 179.9008 -0.0979 -0.0707 179.9306 -179.9043 0.0467 0.0697 -179.9793 0.0113 -179.998 -179.99 0.0007 -0.0092 179.9697 -179.9588 0.0201 0.0475 -179.943 -179.9099 0.0996 -0.0487 179.9723 179.9109 -0.0681 -0.0709 179.9081 179.9722 -0.0488 179.9506 -0.0355 -0.0285 179.9854 0.0086 180.0072 179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:8,6,5,13,14,15,10,11,16,7,12,9,17,4,2,3,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1ONCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s12;s15;s2s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.448716 0.000000 10.121954 2.708005 0.000000 8.762233 2.311452 1.401804 0.000000 2.394365 10.528977 11.957327 10.569500 0.000000 3.756176 11.488614 12.657499 11.262509 1.526055 0.000000 1.420969 9.191496 10.566104 9.172604 1.521933 2.522045 0.000000 4.912079 12.818002 14.050881 12.663454 2.518057 1.520221 3.872715 0.000000 1.370740 7.078090 8.788990 7.443921 3.613102 4.843273 2.378230 6.091130 0.000000 2.386515 6.521215 7.906118 6.524374 4.250240 5.172389 2.775004 6.585466 1.389974 0.000000 2.386616 6.486375 8.511616 7.250722 4.597596 5.940331 3.606672 7.042629 1.389918 2.416005 0.000000 4.150520 4.298768 6.137061 4.860266 6.280172 7.345319 4.956674 8.657397 2.779780 2.415885 2.416020 0.000000 3.658248 5.162016 6.529285 5.157775 5.593791 6.483990 4.144486 7.895943 2.407383 1.394816 2.789740 1.394778 0.000000 3.658495 5.117750 7.250549 6.050347 5.862280 7.111900 4.741945 8.281296 2.407519 2.789845 1.395003 1.394929 2.416043 0.000000 5.604937 2.844928 4.807686 3.626286 7.707539 8.721898 6.373674 10.045666 4.234197 3.746799 3.746719 1.454418 2.467817 2.467537 0.000000 6.480505 2.387534 3.662068 2.368026 8.419125 9.263991 7.032104 10.643476 5.135090 4.347317 4.889870 2.492792 2.961787 3.712542 1.352041 0.000000 7.931231 1.226674 2.349475 1.371578 9.894861 10.740289 8.518210 12.110624 6.573240 5.829206 6.198802 3.847129 4.439825 4.914885 2.469161 1.489255 0.000000 2.630458 11.055254 12.614108 11.231899 1.097263 2.166447 2.152074 2.768935 3.989089 4.766236 4.886629 6.759359 6.135471 6.229652 8.211397 9.016392 10.487432 0.000000 2.619144 10.450489 11.974364 10.610587 1.097280 2.165615 2.149760 2.742476 3.707952 4.535853 4.425382 6.265733 5.775848 5.689730 7.665970 8.439375 9.880754 1.750574 0.000000 4.050356 11.132609 12.138642 10.756605 2.161176 1.096177 2.746868 2.144198 4.904396 5.052521 5.999909 7.148512 6.251898 7.039906 8.450799 8.874393 10.324350 3.072563 2.529297 0.000000 4.072327 11.736319 12.810388 11.410149 2.160194 1.096128 2.771423 2.147363 5.142705 5.293216 6.365482 7.614913 6.620440 7.505626 8.980546 9.461448 10.943285 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0.19573 1.17436 0.81402 0.75381 0.54030 0.93061 0.90003 0.79971 0.10649 0.15342 0.21810 1.17441 0.81390 0.76171 0.53564 0.92494 0.96099 0.72397 0.03221 0.12199 0.21505 1.17433 0.81403 0.74968 0.54666 0.89850 0.93638 0.80280 0.07729 0.10794 0.27817 1.17444 0.81408 0.79112 0.17854 0.92472 0.84643 0.76108 0.10458 0.00708 0.15194 0.51607 0.26844 0.51561 0.27482 0.51898 0.28519 0.51891 0.28180 0.51894 0.27621 0.52196 0.27175 0.51517 0.27013 0.51502 0.27036 0.51570 0.26438 0.52020 0.22404 0.51532 0.22645 0.52155 0.24516 0.51862 0.23187 0.51430 0.21464 0.52281 0.27379 0.49484 0.19172 0.49697 0.13881 4.4850 -5.0289 -1.0981 6.8272 -118.4364 -90.5304 -100.2543 14.0844 8.5826 -1.3379 -15.3627 12.5433 2.8194 14.0844 8.5826 -1.3379 162.2548 8.5094 1.9856 -53.9857 -119.5204 -59.5769 -28.1961 -0.4562 -9.0325 -25.6089 -11870.0860 -814.2847 -247.7179 526.8066 543.5685 145.9397 -10.5429 43.2454 7.8561 -1809.9370 -1750.2011 -182.1747 155.6086 37.1191 43.4780 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 0 218.1439999999999 AuxInfo=1/0/N:8,6,5,13,14,15,10,11,16,7,12,9,17,4,2,3,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1ONCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s12;s15;s2s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.627465 0.000000 10.425294 2.615330 0.000000 9.083738 2.276229 1.433677 0.000000 2.419049 10.955768 12.590913 11.204002 0.000000 3.818715 12.080969 13.516717 12.100164 1.546763 0.000000 1.479589 9.553662 11.099062 9.702458 1.529329 2.551567 0.000000 4.985062 13.475059 14.998675 13.589653 2.566565 1.543741 3.927724 0.000000 1.396452 7.242328 9.034526 7.702496 3.735120 5.006089 2.469943 6.289634 0.000000 2.495662 6.725563 8.189525 6.795841 4.409350 5.376552 2.909645 6.822777 1.421900 0.000000 2.382207 6.565260 8.651622 7.427725 4.789472 6.196534 3.744211 7.347800 1.418799 2.457394 0.000000 4.250176 4.394234 6.241944 4.973633 6.561698 7.719985 5.176910 9.087870 2.856640 2.471287 2.471147 0.000000 3.754976 5.370398 6.784936 5.397214 5.807775 6.774850 4.315618 8.228860 2.445231 1.406795 2.822251 1.423893 0.000000 3.677663 5.174992 7.336718 6.172947 6.095411 7.433783 4.909441 8.661914 2.440854 2.822381 1.402187 1.428413 2.438712 0.000000 5.711426 2.933538 4.863022 3.686141 8.023164 9.157207 6.623244 10.542248 4.319638 3.831584 3.789805 1.463968 2.546565 2.489179 0.000000 6.688949 2.466780 3.736355 2.428100 8.877586 9.871117 7.404174 11.324040 5.298794 4.501603 5.007659 2.546398 3.097148 3.795143 1.370531 0.000000 8.089871 1.289927 2.399837 1.382163 10.321066 11.337341 8.859584 12.783496 6.693901 5.963825 6.253986 3.866006 4.562560 4.937973 2.464298 1.470303 0.000000 2.629183 11.128749 12.864556 11.501915 1.106783 2.187306 2.158908 2.806403 3.958211 4.792799 4.834756 6.769503 6.145168 6.173816 8.221614 9.147432 10.563666 0.000000 2.632771 11.146201 12.882935 11.519147 1.106830 2.187234 2.159614 2.806477 3.966850 4.803016 4.844201 6.783062 6.157785 6.185823 8.236802 9.163261 10.580660 1.778166 0.000000 4.132347 12.061740 13.380823 11.957925 2.184454 1.109212 2.785196 2.180023 5.183291 5.374006 6.439783 7.764254 6.733084 7.601070 9.168029 9.796577 11.262059 3.101427 2.541568 0.000000 4.130030 12.045735 13.363307 11.941509 2.184294 1.109256 2.784681 2.179699 5.176717 5.365002 6.432672 7.752504 6.721687 7.591331 9.154495 9.781924 11.246245 2.541319 3.101297 1.776838 0.000000 2.123658 9.481422 10.891908 9.484214 2.189746 2.826044 1.109946 4.258531 2.761515 2.861802 4.082071 5.193169 4.206454 5.106128 6.589608 7.260597 8.718519 3.093493 2.521597 2.602756 3.159716 0.000000 2.124004 9.464742 10.873008 9.466002 2.189251 2.822505 1.109948 4.255477 2.754059 2.847977 4.076232 5.179668 4.191217 5.096656 6.574620 7.243872 8.701220 2.522450 3.093770 3.155367 2.598210 1.805214 0.000000 5.138666 13.678987 15.290010 13.895148 2.832734 2.197975 4.252642 1.105958 6.476797 7.126477 7.433366 9.296510 8.523439 8.775663 10.753590 11.595109 13.040569 3.169816 2.620739 2.544570 3.106523 4.473853 4.818930 0.000000 5.133471 13.661996 15.272398 13.878832 2.829670 2.197554 4.249959 1.105957 6.468446 7.117368 7.423587 9.283804 8.512094 8.763780 10.739194 11.580274 13.024375 2.617284 3.165694 3.106500 2.545551 4.819229 4.470378 1.785808 0.000000 5.933832 14.281781 15.684597 14.262315 3.530891 2.201154 4.746050 1.105045 7.181563 7.572413 8.313764 9.919730 8.966335 9.592084 11.358249 12.059985 13.528017 3.821560 3.822933 2.525534 2.523315 4.951494 4.946514 1.786768 1.786960 0.000000 2.785862 7.517722 8.732467 7.307867 4.121665 4.807420 2.601884 6.322772 2.194903 1.093711 3.455062 3.453560 2.164845 3.916013 4.708971 5.167321 6.635606 4.639703 4.647998 4.699229 4.691207 2.367870 2.352922 6.715792 6.708510 6.955225 0.000000 2.563931 7.292225 9.517680 8.352491 4.775052 6.281868 4.041274 7.251855 2.167383 3.440013 1.093947 3.468894 3.915989 2.183478 4.671898 5.958262 7.120074 4.674435 4.681572 6.628617 6.623512 4.511890 4.510023 7.241309 7.232564 8.283432 4.349932 0.000000 4.644999 5.271643 6.273006 4.844860 6.483649 7.271619 4.956786 8.778837 3.430251 2.156614 3.917915 2.186887 1.095775 3.439494 2.795183 2.824279 4.261529 6.890107 6.902967 7.133980 7.121724 4.716719 4.700082 9.133983 9.122528 9.421338 2.466838 5.011534 0.000000 4.544030 4.891418 7.280547 6.267854 6.951088 8.353527 5.870716 9.506268 3.432136 3.918881 2.162542 2.182175 3.433712 1.096501 2.684307 4.054198 4.934906 6.948447 6.960498 8.560718 8.550927 6.108149 6.099698 9.564277 9.551793 10.476261 5.012511 2.512301 4.350168 0.000000 6.233220 2.542857 4.905996 3.970670 8.619604 9.853083 7.301779 11.174167 4.885368 4.660661 4.057945 2.189436 3.499037 2.656971 1.099852 2.095020 2.601574 8.741799 8.757333 9.918514 9.904880 7.338660 7.324569 11.330401 11.315283 12.045815 5.622461 4.749701 3.875878 2.380910 0.000000 6.621694 3.404561 4.043699 2.614337 8.641775 9.493325 7.126869 10.991062 5.279697 4.237993 5.283561 2.859565 2.871557 4.261182 2.163005 1.097966 2.206558 8.985674 9.000821 9.352177 9.337785 6.899076 6.881841 11.318576 11.304631 11.650058 4.694966 6.318355 2.230558 4.748221 3.096668 0.000000 9.131124 3.254130 2.053632 1.017411 11.123264 11.906342 9.600621 13.423083 7.784784 6.733498 7.694304 5.225247 5.380103 6.538836 4.116438 2.754068 2.183394 11.473922 11.491372 11.712443 11.695531 9.323023 9.303665 13.771916 13.755667 14.030751 7.100936 8.682982 4.650418 6.787694 4.617273 2.509480 0.000000 10.303738 1.936997 1.018691 1.891782 12.556579 13.576197 11.099227 15.023556 8.907440 8.203790 8.371249 6.059159 6.801566 7.006054 4.613385 3.705445 2.240157 12.780805 12.799232 13.488734 13.471404 10.947639 10.929386 15.274083 15.256212 15.765309 8.856293 9.159790 6.444806 6.806507 4.434100 4.272029 2.785550 0.000000 2.0111051 0.1061895 0.1011244 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= 189 189 189 189 189 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 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= 9316 NPrTT= 47379 LenC2= 7292 LenP2D= 23466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 189 189 189 189 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.528947600390 -784.342873749092 0.186073851298 -784.756267579583 -0.413393830490 -784.875705536215 -0.119437956632 -784.905875433234 -0.030169897019 -784.908787110777 -0.002911677543 -784.909352798024 -0.000565687247 -784.909437982156 -0.000085184132 -784.909442144199 -0.000004162042 -784.909526202442 -0.000084058244 -784.909525642052 0.000000560390 -784.909526625511 -0.000000983458 -784.909526642657 -0.000000017146 -784.909526701310 -0.000000058653 -784.909526702910 -0.000000001600 -784.909526703110 -0.000000000200 -784.909526703123 -0.000000000013 -784.909526703 17 7.823196094262e+02 -3.995830757241e+03 1.346797911008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76451531e+00 -1.97851967e+00 -4.32039298e-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 8 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 0.007259592 0.031431799 -0.009724720 -0.033412201 0.042064178 -0.012086614 -0.015924698 -0.011880543 0.013852060 0.001686686 -0.000606169 0.000312537 -0.001540902 0.004345233 0.002869786 -0.000221074 0.002128903 0.000143792 0.020683915 -0.016084121 0.000169966 0.004637585 -0.003420804 -0.000751402 0.006664577 -0.004099406 0.003597651 -0.016899096 -0.017997402 0.008059517 -0.001505475 0.017950207 -0.007841831 -0.025746898 -0.006461233 -0.000360814 0.015681744 -0.010050960 0.006466981 0.009312668 0.011882666 -0.001074122 0.005111571 0.004924815 -0.002019433 -0.012422396 -0.002710693 0.000434225 0.051049505 -0.019275956 0.013562182 0.003538750 0.003819529 0.004291607 -0.001727450 0.001416393 -0.006331533 -0.005102829 -0.005967029 -0.003078885 -0.000443467 -0.003632605 0.007330806 -0.007015152 -0.004701125 -0.001908556 0.000707771 -0.006507931 0.007745937 0.000408475 0.002727509 -0.006628734 0.004474596 0.004883076 0.002804105 0.005580674 -0.005089117 -0.001117410 0.005821018 -0.002347448 0.001926744 0.005549661 0.002633938 -0.001138652 -0.006527984 -0.002205701 0.001530210 -0.004569085 0.003062131 -0.002160104 -0.008703435 0.003541661 -0.002923542 0.007051925 -0.007403615 0.001183326 0.004166641 -0.004400153 0.004968761 -0.017625211 -0.001970029 -0.022103841 0.051049505 0.011353897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.943722962080 -784.943771768612 -0.000048806531 -784.943765534436 0.000006234176 -784.943772865786 -0.000007331350 -784.943772960449 -0.000000094663 -784.943773035464 -0.000000075015 -784.943773037047 -0.000000001583 -784.943773037248 -0.000000000201 -784.943773037277 -0.000000000030 -784.943773037 9 7.811152324713e+02 -3.949252334024e+03 1.324099693729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13234 0.85934 0.94554 0.90778 0.99753 1.13937 1.29120 0.20266 0.32599 0.45371 1.13252 0.85922 0.96808 0.87510 1.21256 1.07120 1.09041 0.42336 0.30284 0.41746 1.13255 0.85919 0.96789 0.92853 0.87369 1.12884 1.36589 0.26291 0.31985 0.53543 1.15926 0.83104 0.83838 0.72391 0.82389 1.01552 1.20487 0.09697 0.20430 0.45232 1.17428 0.81420 0.72506 0.62075 0.84533 0.88968 0.93258 0.03927 0.13208 0.20795 1.17430 0.81432 0.72379 0.60786 0.85650 0.87767 0.91765 0.05417 0.14101 0.17573 1.17443 0.81413 0.74653 0.62898 0.84824 0.77742 0.95315 0.06996 0.09366 0.19000 1.17426 0.81437 0.72508 0.68590 0.86668 0.91491 0.91973 0.13841 0.21802 0.22768 1.17447 0.81402 0.77892 0.30426 0.76750 0.95380 0.80518 -0.04063 -0.08288 0.17875 1.17431 0.81409 0.74572 0.53763 0.92371 0.91110 0.80447 0.03061 0.13710 0.27408 1.17433 0.81408 0.74750 0.56385 0.92517 0.91576 0.79073 0.06488 0.15180 0.24040 1.17433 0.81397 0.75463 0.41723 0.90780 0.90685 0.80045 -0.12894 -0.32893 0.18645 1.17438 0.81395 0.74946 0.58162 0.92059 0.92554 0.76186 0.09824 0.12440 0.23139 1.17441 0.81402 0.75496 0.55420 0.92764 0.92198 0.75366 0.11246 0.12278 0.23852 1.17444 0.81393 0.76069 0.55204 0.91926 0.94740 0.72491 0.00389 0.15014 0.21432 1.17432 0.81408 0.74556 0.53946 0.88710 0.92822 0.81813 0.05370 0.12022 0.27353 1.17449 0.81408 0.78894 0.20763 0.91329 0.81853 0.77270 0.04862 0.00469 0.16186 0.51120 0.27611 0.51123 0.27594 0.51364 0.29219 0.51362 0.29231 0.51423 0.27908 0.51425 0.27960 0.51052 0.27620 0.51053 0.27623 0.51103 0.26984 0.51641 0.23472 0.51139 0.23372 0.51760 0.26142 0.51482 0.24573 0.50911 0.22304 0.51492 0.27766 0.48911 0.18649 0.45554 0.16665 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 O 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 -0.255446 -0.352749 -0.374763 -0.350467 -0.381185 -0.342988 -0.296490 -0.685034 0.346608 -0.352827 -0.388509 0.496155 -0.381425 -0.374641 -0.261021 -0.354313 0.295160 0.212684 0.212832 0.194174 0.194063 0.206688 0.206151 0.213281 0.213246 0.219130 0.248875 0.254895 0.220987 0.239451 0.267850 0.207418 0.324396 0.377811 0.00000 2.28690729e+00 -1.38781485e+00 2.65669046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8127 -3.5275 0.6753 6.8328 -117.9477 -92.5355 -105.1866 2.6888 -0.9295 -2.8053 -12.7244 12.6878 0.0366 2.6888 -0.9295 -2.8053 246.2879 29.0480 27.1630 -21.5434 -31.8563 13.7738 -3.0422 11.9019 9.6071 5.6532 -13295.3743 -653.0279 -183.7428 -104.1721 186.1784 177.7808 38.4813 144.0429 70.6643 -2145.0179 -2090.5650 -153.4485 23.6470 26.1688 31.0893 0 -784.943773 9.104E-9 6.996E-5 -9.4602886,9.4330649,0.0272237,1.9990417,-0.6910543,-2.0856897 C01 [X(C13H17N1O3)] 2.2869073 -1.3878149 0.265669 @ 0.000162366 -0.000181761 0.000073085 -0.000084166 0.000044575 -0.000040940 -0.000041571 -0.000038143 -0.000002086 -0.000116977 -0.000098415 0.000022517 0.000035989 -0.000018924 0.000002061 0.000005452 0.000034966 -0.000016162 -0.000161253 0.000289028 -0.000101459 0.000006030 -0.000014088 0.000000060 -0.000038043 0.000012846 -0.000022768 -0.000087161 -0.000062768 0.000015316 -0.000010117 0.000033247 -0.000008031 -0.000157925 0.000004611 0.000019716 0.000138721 -0.000005906 -0.000008842 0.000048403 0.000013269 0.000001390 0.000156004 0.000018812 -0.000032001 -0.000182956 -0.000032356 0.000009445 0.000364672 0.000069131 0.000015573 0.000020662 -0.000013250 0.000011326 -0.000030564 0.000013199 0.000002248 -0.000002511 0.000001385 -0.000004920 -0.000004545 -0.000017578 0.000004595 0.000010881 -0.000068484 0.000017573 -0.000009083 -0.000024102 0.000025770 0.000001590 0.000004547 0.000001480 -0.000002584 0.000008490 0.000003578 -0.000003504 0.000004253 0.000002760 0.000024976 0.000017503 -0.000003611 0.000007316 -0.000009481 0.000003720 -0.000025770 0.000004438 0.000003852 -0.000010669 0.000002804 0.000007410 -0.000011020 0.000002829 -0.000004073 -0.000000291 -0.000000323 0.000000692 0.000004134 -0.000019663 -0.000018285 -0.000006487 0.000025308 0.000019012 218.1439999999999 AuxInfo=1/0/N:8,6,5,13,14,15,10,11,16,7,12,9,17,4,2,3,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1ONCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s12;s15;s2s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000033362 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:8,6,5,13,14,15,10,11,16,7,12,9,17,4,2,3,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1ONCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s12;s15;s2s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16734.inp" -scrdir="/scratch/" chk=000033362-Freq.chk nprocshared=8 mem=31GB #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 000033362 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 16 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 15.9949146 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 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 0 0 0 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 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| 0.000369 0.000098 0.039525 0.017330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.269128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.0936188014 204 476 204 63 63 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 0 218.1439999999999 AuxInfo=1/0/N:8,6,5,13,14,15,10,11,16,7,12,9,17,4,2,3,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1ONCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s12;s15;s2s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.627464 0.000000 10.425294 2.615330 0.000000 9.083738 2.276230 1.433677 0.000000 2.419049 10.955768 12.590913 11.204003 0.000000 3.818715 12.080969 13.516718 12.100165 1.546764 0.000000 1.479589 9.553661 11.099062 9.702458 1.529329 2.551567 0.000000 4.985062 13.475058 14.998675 13.589653 2.566565 1.543740 3.927724 0.000000 1.396452 7.242328 9.034527 7.702497 3.735119 5.006089 2.469942 6.289633 0.000000 2.495661 6.725563 8.189526 6.795841 4.409349 5.376551 2.909645 6.822776 1.421900 0.000000 2.382207 6.565260 8.651622 7.427726 4.789472 6.196535 3.744212 7.347800 1.418801 2.457395 0.000000 4.250175 4.394234 6.241945 4.973634 6.561698 7.719986 5.176909 9.087869 2.856640 2.471288 2.471147 0.000000 3.754975 5.370397 6.784937 5.397215 5.807775 6.774850 4.315617 8.228859 2.445231 1.406796 2.822251 1.423894 0.000000 3.677663 5.174992 7.336718 6.172947 6.095412 7.433784 4.909441 8.661914 2.440855 2.822382 1.402187 1.428413 2.438713 0.000000 5.711425 2.933538 4.863022 3.686141 8.023164 9.157207 6.623244 10.542247 4.319638 3.831584 3.789805 1.463968 2.546565 2.489179 0.000000 6.688948 2.466780 3.736356 2.428101 8.877585 9.871117 7.404173 11.324039 5.298793 4.501603 5.007659 2.546398 3.097148 3.795143 1.370530 0.000000 8.089871 1.289927 2.399837 1.382164 10.321066 11.337341 8.859584 12.783495 6.693901 5.963825 6.253986 3.866006 4.562560 4.937973 2.464298 1.470304 0.000000 2.629183 11.128748 12.864557 11.501915 1.106783 2.187307 2.158908 2.806403 3.958211 4.792799 4.834756 6.769502 6.145168 6.173816 8.221614 9.147432 10.563666 0.000000 2.632772 11.146201 12.882935 11.519147 1.106829 2.187235 2.159615 2.806476 3.966849 4.803016 4.844202 6.783062 6.157785 6.185823 8.236802 9.163260 10.580660 1.778166 0.000000 4.132346 12.061739 13.380823 11.957926 2.184454 1.109212 2.785196 2.180022 5.183291 5.374005 6.439783 7.764253 6.733083 7.601070 9.168028 9.796577 11.262059 3.101427 2.541568 0.000000 4.130030 12.045734 13.363307 11.941509 2.184294 1.109256 2.784680 2.179700 5.176716 5.365001 6.432673 7.752504 6.721686 7.591331 9.154494 9.781923 11.246244 2.541320 3.101298 1.776838 0.000000 2.123658 9.481422 10.891908 9.484215 2.189746 2.826044 1.109946 4.258531 2.761515 2.861802 4.082071 5.193169 4.206454 5.106129 6.589608 7.260597 8.718519 3.093493 2.521597 2.602756 3.159716 0.000000 2.124004 9.464741 10.873008 9.466003 2.189252 2.822505 1.109947 4.255477 2.754058 2.847977 4.076232 5.179668 4.191217 5.096656 6.574619 7.243871 8.701220 2.522450 3.093770 3.155367 2.598210 1.805214 0.000000 5.138666 13.678987 15.290011 13.895149 2.832734 2.197975 4.252642 1.105958 6.476797 7.126476 7.433367 9.296510 8.523439 8.775664 10.753590 11.595109 13.040569 3.169816 2.620739 2.544569 3.106523 4.473853 4.818930 0.000000 5.133471 13.661996 15.272399 13.878832 2.829671 2.197554 4.249960 1.105957 6.468446 7.117368 7.423588 9.283804 8.512094 8.763781 10.739194 11.580274 13.024375 2.617285 3.165695 3.106500 2.545552 4.819229 4.470378 1.785808 0.000000 5.933832 14.281781 15.684597 14.262315 3.530890 2.201154 4.746050 1.105045 7.181562 7.572412 8.313765 9.919729 8.966334 9.592084 11.358249 12.059984 13.528017 3.821560 3.822933 2.525533 2.523316 4.951494 4.946514 1.786768 1.786960 0.000000 2.785862 7.517721 8.732468 7.307867 4.121665 4.807420 2.601884 6.322772 2.194903 1.093710 3.455062 3.453560 2.164845 3.916013 4.708970 5.167321 6.635606 4.639703 4.647998 4.699230 4.691207 2.367870 2.352922 6.715792 6.708511 6.955225 0.000000 2.563930 7.292225 9.517681 8.352492 4.775051 6.281868 4.041274 7.251854 2.167383 3.440013 1.093947 3.468894 3.915989 2.183478 4.671898 5.958262 7.120074 4.674434 4.681572 6.628617 6.623512 4.511890 4.510022 7.241308 7.232564 8.283431 4.349932 0.000000 4.644999 5.271643 6.273006 4.844860 6.483650 7.271620 4.956786 8.778836 3.430251 2.156615 3.917915 2.186888 1.095775 3.439494 2.795183 2.824279 4.261529 6.890108 6.902968 7.133980 7.121723 4.716719 4.700082 9.133983 9.122528 9.421338 2.466838 5.011535 0.000000 4.544030 4.891417 7.280547 6.267854 6.951088 8.353527 5.870716 9.506268 3.432137 3.918881 2.162541 2.182174 3.433712 1.096500 2.684307 4.054197 4.934905 6.948447 6.960498 8.560718 8.550927 6.108149 6.099698 9.564277 9.551793 10.476261 5.012511 2.512302 4.350168 0.000000 6.233220 2.542857 4.905996 3.970670 8.619604 9.853083 7.301779 11.174167 4.885368 4.660661 4.057944 2.189436 3.499037 2.656971 1.099852 2.095019 2.601573 8.741799 8.757333 9.918514 9.904880 7.338660 7.324569 11.330400 11.315283 12.045814 5.622460 4.749701 3.875878 2.380909 0.000000 6.621693 3.404561 4.043700 2.614338 8.641774 9.493325 7.126869 10.991061 5.279697 4.237993 5.283560 2.859565 2.871556 4.261182 2.163005 1.097966 2.206558 8.985674 9.000820 9.352177 9.337784 6.899075 6.881841 11.318575 11.304631 11.650057 4.694966 6.318355 2.230557 4.748221 3.096667 0.000000 9.131124 3.254130 2.053631 1.017411 11.123264 11.906343 9.600621 13.423083 7.784784 6.733499 7.694304 5.225247 5.380103 6.538836 4.116437 2.754069 2.183394 11.473923 11.491372 11.712443 11.695531 9.323023 9.303665 13.771916 13.755667 14.030750 7.100936 8.682983 4.650418 6.787693 4.617273 2.509480 0.000000 10.303737 1.936997 1.018692 1.891782 12.556579 13.576197 11.099227 15.023556 8.907441 8.203791 8.371249 6.059159 6.801566 7.006054 4.613385 3.705446 2.240157 12.780805 12.799232 13.488734 13.471404 10.947639 10.929386 15.274083 15.256213 15.765309 8.856293 9.159790 6.444806 6.806507 4.434100 4.272030 2.785549 0.000000 C13H17NO3 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 0 218.1439999999999 AuxInfo=1/0/N:8,6,5,13,14,15,10,11,16,7,12,9,17,4,2,3,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:34OO1ONCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s5;s6;s1;s9;s9;;s10s12;s11s12;s12;s15;s2s4s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0111048 0.1061895 0.1011244 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= 47379 LenC2= 7292 LenP2D= 23466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.29D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 189 189 189 189 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.595054131385 -784.429555649422 0.165498481963 -784.805178937509 -0.375623288087 -784.891385305310 -0.086206367801 -784.932861040306 -0.041475734997 -784.942858913408 -0.009997873102 -784.943838285262 -0.000979371854 -784.943916010237 -0.000077724975 -784.943932440009 -0.000016429773 -784.943760843505 0.000171596504 -784.943760160840 0.000000682665 -784.943761214004 -0.000001053163 -784.943761248516 -0.000000034513 -784.943761283889 -0.000000035373 -784.943761286678 -0.000000002790 -784.943761287252 -0.000000000573 -784.943761287292 -0.000000000040 -784.943761287277 0.000000000015 -784.943761287 18 7.811153430818e+02 -3.949252604364e+03 1.324099881193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078627. IVT= 146662 IEndB= 146662 NGot= 4160749568 MDV= 3941978402 LenX= 3941978402 LenY= 3941936345 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= 20910 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942094. 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= 20910 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= 8.88D-15 1.00D-09 XBig12= 1.14D+03 2.76D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 2.60D+02 2.88D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 1.36D+00 1.22D-01. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 7.54D-04 3.65D-03. 66 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 9.27D-08 3.12D-05. 9 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 4.92D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 9.85D-16 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.419 22.943 156.377 -0.313 0.313 81.805 625.284 85.221 344.565 -0.761 0.979 127.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1182.500S Tue May 2 19:08:59 2017 -18.80602 -18.80200 -18.73627 -14.07713 -10.00545 -9.97752 -9.96323 -9.92355 -9.92201 -9.92174 -9.91991 -9.91803 -9.91768 -9.91302 -9.90677 -9.90505 -9.89140 -1.01125 -0.97824 -0.92422 -0.79277 -0.78861 -0.74086 -0.72523 -0.69259 -0.68407 -0.65695 -0.60295 -0.58870 -0.57107 -0.55016 -0.53247 -0.52101 -0.48981 -0.47795 -0.47092 -0.44812 -0.43157 -0.42844 -0.40856 -0.40157 -0.39253 -0.39017 -0.38630 -0.36596 -0.36100 -0.35760 -0.35099 -0.33810 -0.33100 -0.32928 -0.32076 -0.30946 -0.30899 -0.30280 -0.29492 -0.29074 -0.28699 -0.24769 -0.23982 -0.22073 -0.20001 -0.18612 -0.09107 -0.04903 -0.01304 0.01123 0.03985 0.04141 0.05774 0.07112 0.07538 0.08658 0.10185 0.10343 0.10394 0.11575 0.12419 0.13035 0.13674 0.13968 0.15313 0.15624 0.16477 0.16892 0.17358 0.17500 0.17751 0.18444 0.20176 0.21821 0.22180 0.22706 0.23199 0.23861 0.24746 0.24766 0.26296 0.27154 0.27533 0.27551 0.28609 0.29002 0.29484 0.30641 0.30980 0.31124 0.32181 0.32635 0.33597 0.33993 0.34387 0.35182 0.36490 0.36968 0.37539 0.38399 0.38491 0.39714 0.40754 0.41244 0.42134 0.42471 0.42720 0.44246 0.44293 0.45167 0.46371 0.46525 0.48070 0.50044 0.50629 0.52544 0.53501 0.55320 0.55499 0.58279 0.59371 0.62059 0.63493 0.64183 0.64945 0.67480 0.68955 0.71175 0.74456 0.75511 0.77571 0.80940 0.82237 0.82764 0.84471 0.86235 0.87808 0.89980 0.90596 0.92224 0.92734 0.95361 0.95859 0.96243 0.98490 0.99064 1.01189 1.02310 1.03575 1.04664 1.07121 1.08718 1.09843 1.10841 1.12287 1.13560 1.16121 1.16816 1.19680 1.23454 1.23896 1.29324 1.31299 1.33083 1.40943 1.43537 1.47306 1.62205 1.67938 1.79413 22.25910 22.43937 22.47851 22.50573 22.56144 22.56327 22.58255 22.62987 22.65092 22.65882 22.72101 22.74071 22.77770 31.43259 41.45369 41.54980 41.55611 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 O 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 -0.255397 -0.352757 -0.374753 -0.350507 -0.381081 -0.342963 -0.296599 -0.684997 0.346432 -0.352665 -0.388493 0.496079 -0.381373 -0.374647 -0.261022 -0.354258 0.295190 0.212661 0.212799 0.194155 0.194042 0.206722 0.206179 0.213265 0.213232 0.219121 0.248839 0.254882 0.221003 0.239456 0.267852 0.207395 0.324406 0.377800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.255397 -0.352757 0.003047 -0.026101 0.044379 0.045234 0.116303 -0.039379 0.346432 -0.103826 -0.133611 0.496079 -0.160370 -0.135191 0.006830 -0.146863 0.295190 0.00000 2.29524945e+00 -1.39941295e+00 -7.71404728e-03 3.60418754e+02 2.29426744e+01 1.56376585e+02 -3.13189275e-01 3.13137345e-01 8.18051645e+01 -16.5395 -3.3718 -2.6541 -0.0007 0.0007 0.0011 21.1035 29.3443 40.6223 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 21.0742 28.8393 40.6165 53.8857 58.8301 83.2710 88.0034 115.1956 147.2757 158.5598 181.7363 213.4581 213.5914 222.2238 232.3089 292.3120 316.8410 338.8391 385.4909 387.0475 415.6458 471.6031 506.8360 514.7165 546.3360 556.3646 632.6364 678.9794 724.3074 737.1920 742.6947 785.2756 805.0401 820.9523 832.1598 846.3732 863.6866 903.8523 936.8803 945.2953 961.9080 965.8710 965.9190 998.8746 1000.0985 1021.3053 1040.6128 1083.4024 1117.2609 1124.9284 1144.0719 1176.0715 1180.0104 1213.0130 1218.6723 1240.4195 1272.7345 1280.9526 1284.7498 1291.9347 1298.2084 1319.5047 1344.6491 1364.4441 1375.5857 1385.8025 1392.8255 1432.9411 1468.9372 1470.5444 1472.6548 1476.4441 1481.0038 1489.4950 1505.1028 1560.0088 1570.1362 1617.7624 1642.4976 2950.6403 2966.7803 2977.4362 2995.5967 3008.8218 3011.9624 3060.8347 3076.3411 3077.9774 3101.8715 3113.2990 3132.6872 3134.1581 3158.4791 3165.5674 3169.9578 3622.1203 4.0926 2.8640 5.0344 2.1278 4.6494 4.9482 4.6708 3.6648 1.9902 5.0158 3.7414 3.6572 4.0268 1.1757 4.2468 6.0516 1.5010 5.2598 3.1621 3.2300 2.9357 4.4781 4.4194 2.2118 1.2024 6.3602 6.9237 3.2007 6.5551 3.7610 1.0756 5.6003 1.2449 1.2002 1.6181 4.8294 1.7987 1.8014 1.1948 1.3179 7.0598 5.6237 1.3382 1.2374 2.7035 5.6538 3.4229 2.1831 1.4991 2.2579 1.4439 1.5221 1.2928 1.3732 1.6253 2.6859 1.3148 1.1853 1.0595 1.4592 1.7103 1.3573 1.4740 2.5511 1.8492 2.2277 1.2437 3.9272 1.1618 2.0022 1.1182 1.0421 1.1035 1.1197 2.3356 2.6823 5.8770 5.9291 5.7061 1.0552 1.0590 1.0363 1.0592 1.1031 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