Gaussian 09 GINC-KIMIK2032 CBGUSER 000168500 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,11,12,10,9,7,8,14,5,6,13,4,3,2,1/E:(3,4)/CRV:1.3,9.3,12.3,15.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25474.inp" -scrdir="/scratch/" chk=000168500.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 000168500 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 6 13 13 4 6 7 10 5 11 12 8 9 17 8 18 9 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 15 16 34 35 36 37 38 1.4171 1.3672 1.2229 1.559 1.5588 1.5549 1.5174 1.5522 1.5419 1.5422 1.5479 1.5451 1.0926 1.54 1.097 1.5381 1.0957 1.0946 1.0952 1.0955 1.0951 1.0951 1.0947 1.0947 1.0953 1.0959 1.0917 1.0964 1.096 1.0962 1.0918 1.4895 1.498 1.3411 1.095 1.095 1.0953 1.0856 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 19 5 5 5 6 6 21 5 5 5 7 7 23 3 3 3 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 1 1 2 13 13 15 14 14 14 34 34 35 14 14 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 13 6 7 10 7 10 10 5 11 12 11 12 12 8 9 17 9 17 17 3 8 18 8 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 15 16 16 34 35 36 35 36 36 37 38 38 116.2333 102.3396 102.7447 116.8932 107.7869 113.3435 112.609 91.4045 115.6641 115.4989 114.1004 114.0359 106.0674 103.7827 103.497 115.665 106.3293 113.2236 113.2679 113.4346 110.7065 108.1177 102.7856 110.6056 111.1758 102.7923 112.0304 113.1927 110.6404 111.6094 106.6624 102.7284 111.1252 110.2549 114.5219 110.5674 107.6087 102.8762 112.5586 111.4971 111.7396 110.8462 107.3721 111.3242 111.396 110.8225 107.7896 107.6722 107.6631 110.6368 114.7541 110.2506 106.7107 107.6381 106.5173 110.6294 110.284 114.6553 107.6493 106.6187 106.6786 125.3412 110.1066 124.5522 120.3209 117.311 122.3681 110.5381 110.5246 111.9603 108.6813 107.5014 107.5005 120.8246 122.6811 116.4944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 13 13 13 6 6 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 17 17 17 4 4 4 8 8 8 17 17 17 1 1 1 3 3 3 18 18 18 3 3 3 19 19 19 20 20 20 1 1 2 2 13 13 13 16 16 16 13 13 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 14 14 14 14 6 6 6 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 16 16 3 8 18 2 14 5 11 12 5 11 12 5 11 12 1 8 18 1 8 18 1 8 18 9 19 20 9 19 20 9 19 20 25 26 27 25 26 27 25 26 27 8 9 17 8 9 17 8 9 17 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 5 21 22 5 21 22 5 21 22 5 23 24 5 23 24 5 23 24 15 16 15 16 34 35 36 34 35 36 37 38 37 38 175.5886 60.6465 -61.3589 -0.0029 -179.9508 56.1264 -61.5802 173.7135 -55.5941 -173.3007 61.993 -179.4192 62.8741 -61.8322 -157.4667 -37.8937 80.8606 -49.5676 70.0054 -171.2403 75.7554 -164.6716 -45.9173 36.6341 -82.1703 157.1737 -70.9836 170.2119 49.556 163.2574 44.4529 -76.203 -60.5148 59.8302 179.6757 58.1618 178.5069 -61.6477 -179.1455 -58.8005 61.045 -55.3612 55.53 -179.9947 63.688 174.5792 -60.9454 -174.2062 -63.3151 61.1603 -70.2055 50.5914 170.8439 -174.3714 -53.5745 66.678 59.2454 -179.9576 -59.7051 71.7255 -169.2936 -48.8749 175.7564 -65.2626 55.156 -57.8214 61.1596 -178.4218 34.6823 157.5995 -83.1739 -74.1188 48.7985 168.0251 160.8766 -76.2061 43.0204 -35.7845 -156.2077 83.0553 73.219 -47.2042 -167.9411 -161.8035 77.7733 -42.9637 123.5406 2.9326 -118.8243 2.0905 -118.5176 119.7256 -116.264 123.128 1.3711 -0.6679 120.3167 -119.9613 119.1044 -119.911 -0.189 -122.2903 -1.3057 118.4163 -0.0453 179.9417 -179.9937 -0.0067 -60.1095 60.254 -179.9329 119.9042 -119.7323 0.0808 -179.9908 0.002 -0.0041 179.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9253 LenP2D= 30785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.10D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00236 0.00289 0.00325 0.00571 0.00792 0.00837 0.00915 0.01424 0.02192 0.02265 0.02380 0.02857 0.02868 0.02891 0.03321 0.03531 0.03843 0.04234 0.04325 0.04787 0.04912 0.05098 0.05152 0.05176 0.05223 0.05432 0.05540 0.05564 0.05608 0.05670 0.05756 0.05915 0.06051 0.06180 0.06610 0.06747 0.06911 0.07040 0.07221 0.07282 0.07545 0.07997 0.09132 0.09173 0.10515 0.11505 0.11890 0.13543 0.15539 0.15807 0.15993 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16024 0.16052 0.16153 0.16172 0.16408 0.17764 0.18813 0.22100 0.23889 0.24417 0.24993 0.25019 0.25362 0.25516 0.25870 0.26194 0.27941 0.28108 0.28450 0.29079 0.29258 0.30978 0.32752 0.33466 0.34009 0.34093 0.34100 0.34136 0.34164 0.34168 0.34195 0.34210 0.34222 0.34231 0.34239 0.34242 0.34262 0.34268 0.34296 0.34345 0.34498 0.34605 0.34955 0.35241 0.35382 0.36446 0.39406 0.51621 0.57717 0.88489 RFO step: Lambda=-3.15594160D-07. 1 2 0.00114673 0.00000094 0.00000073 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.82195 2.64397 2.37607 3.00888 2.94136 2.96030 2.89291 2.97579 2.93073 2.92403 2.94623 2.94178 2.08545 2.95531 2.08571 2.96865 2.08773 2.08336 2.08682 2.08368 2.08777 2.08768 2.09118 2.08967 2.08981 2.09142 2.08353 2.09101 2.09083 2.09142 2.08343 2.84046 2.86238 2.57316 2.08788 2.08830 2.08485 2.06999 2.07023 2.02772 1.74110 1.77920 2.05675 1.87078 1.99060 1.99522 1.62645 2.00441 1.98223 1.99027 1.99184 1.86643 1.79188 1.79050 2.01078 1.86831 1.98707 1.99302 1.91579 1.96767 1.85444 1.82575 1.95192 1.95034 1.81979 1.92319 1.93103 1.95126 1.96496 1.87427 1.79179 1.94889 1.97326 1.93541 1.93999 1.87526 1.79291 1.94455 1.94514 1.96168 1.94841 1.87247 1.95052 1.93937 1.93072 1.88555 1.87659 1.87823 1.92975 1.99014 1.91798 1.87880 1.87109 1.87139 1.92797 1.91998 1.98199 1.87339 1.87784 1.87872 2.14587 1.93847 2.19884 2.07651 2.04455 2.16213 1.93766 1.93759 1.93282 1.85804 1.89845 1.89713 2.12024 2.10117 2.06178 -2.76275 1.49271 -0.64925 -0.01295 3.12722 0.98733 -1.07878 3.04847 -0.93340 -2.99951 1.12774 -3.13242 1.08465 -1.07129 -2.79406 -0.67861 1.43541 -0.94681 1.16863 -3.00052 1.28016 -2.88758 -0.77355 0.57313 -1.52330 2.68985 -1.24698 2.93977 0.86974 2.81194 0.71550 -1.35453 -1.03944 1.06825 -3.12981 0.99326 3.10095 -1.09711 -3.12860 -1.02091 1.06421 -0.96206 0.97492 -3.13193 1.11577 3.05275 -1.05410 -3.01517 -1.07819 1.09815 -1.10547 1.01425 3.11564 -2.95339 -0.83367 1.26772 1.11097 -3.05250 -0.95111 1.27829 -2.93984 -0.83311 3.11408 -1.10405 1.00267 -0.95120 1.11386 -3.06261 0.57264 2.64693 -1.51901 -1.30553 0.76876 2.88601 2.75809 -1.45081 0.66644 -0.65573 -2.75955 1.43272 1.22341 -0.88041 -2.97132 -2.84372 1.33565 -0.75527 2.15310 0.06938 -2.01550 0.07231 -2.01141 2.18689 -2.04276 2.15670 0.07182 0.04314 2.13512 -2.04305 2.12058 -2.07062 0.03440 -2.05088 0.04110 2.14612 0.01161 -3.12970 -3.13146 0.01041 -1.02778 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-0.00008 -0.00004 0.00005 2.82122 2.64411 2.37622 3.00865 2.94186 2.96036 2.89278 2.97585 2.93069 2.92418 2.94591 2.94178 2.08543 2.95536 2.08567 2.96845 2.08774 2.08327 2.08684 2.08368 2.08774 2.08761 2.09112 2.08964 2.08977 2.09140 2.08347 2.09098 2.09080 2.09140 2.08330 2.84019 2.86232 2.57315 2.08786 2.08827 2.08478 2.06993 2.07021 2.02769 1.74090 1.77921 2.05668 1.87108 1.99042 1.99537 1.62643 2.00421 1.98236 1.99020 1.99193 1.86648 1.79170 1.79078 2.01052 1.86834 1.98716 1.99306 1.91612 1.96785 1.85448 1.82561 1.95180 1.95006 1.81979 1.92319 1.93103 1.95123 1.96493 1.87432 1.79186 1.94920 1.97328 1.93528 1.93981 1.87517 1.79295 1.94456 1.94518 1.96160 1.94843 1.87245 1.95032 1.93943 1.93078 1.88559 1.87666 1.87822 1.92961 1.99007 1.91800 1.87882 1.87116 1.87151 1.92798 1.91995 1.98195 1.87331 1.87793 1.87877 2.14569 1.93860 2.19889 2.07641 2.04449 2.16228 1.93756 1.93754 1.93289 1.85794 1.89854 1.89721 2.12028 2.10094 2.06197 -2.76185 1.49347 -0.64828 -0.01385 3.12637 0.98755 -1.07841 3.04882 -0.93345 -2.99941 1.12782 -3.13262 1.08460 -1.07135 -2.79432 -0.67856 1.43497 -0.94706 1.16870 -3.00096 1.28022 -2.88721 -0.77368 0.57377 -1.52263 2.69046 -1.24622 2.94057 0.87047 2.81258 0.71618 -1.35392 -1.04090 1.06673 -3.13127 0.99133 3.09896 -1.09904 -3.13013 -1.02251 1.06268 -0.96256 0.97448 -3.13226 1.11503 3.05207 -1.05467 -3.01583 -1.07879 1.09766 -1.10726 1.01233 3.11384 -2.95501 -0.83541 1.26610 1.10924 -3.05435 -0.95284 1.27677 -2.94148 -0.83474 3.11267 -1.10558 1.00116 -0.95260 1.11234 -3.06411 0.57302 2.64734 -1.51846 -1.30540 0.76892 2.88630 2.75808 -1.45078 0.66660 -0.65492 -2.75867 1.43359 1.22415 -0.87961 -2.97053 -2.84282 1.33662 -0.75430 2.15322 0.06916 -2.01541 0.07201 -2.01205 2.18657 -2.04267 2.15646 0.07189 0.04229 2.13427 -2.04397 2.11972 -2.07149 0.03346 -2.05172 0.04026 2.14521 0.01107 -3.13011 -3.13195 0.01005 -1.02735 1.03564 -3.13830 2.11381 -2.10639 0.00286 3.13984 -0.00059 -0.00133 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000026 0.005139 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.947488e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 6 13 13 4 6 7 10 5 11 12 8 9 17 8 18 9 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 15 16 34 35 36 37 38 1.4933 1.3991 1.2574 1.5922 1.5565 1.5665 1.5309 1.5747 1.5509 1.5473 1.5591 1.5567 1.1036 1.5639 1.1037 1.5709 1.1048 1.1025 1.1043 1.1026 1.1048 1.1048 1.1066 1.1058 1.1059 1.1067 1.1026 1.1065 1.1064 1.1067 1.1025 1.5031 1.5147 1.3617 1.1049 1.1051 1.1033 1.0954 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 19 5 5 5 6 6 21 5 5 5 7 7 23 3 3 3 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 1 1 2 13 13 15 14 14 14 34 34 35 14 14 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 13 6 7 10 7 10 10 5 11 12 11 12 12 8 9 17 9 17 17 3 8 18 8 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 15 16 16 34 35 36 35 36 36 37 38 38 116.1799 99.7576 101.9407 117.8433 107.1877 114.0529 114.3176 93.1886 114.8441 113.5737 114.0343 114.124 106.9385 102.6671 102.5882 115.209 107.0465 113.8509 114.1917 109.7665 112.7392 106.2515 104.608 111.8366 111.7462 104.2663 110.1904 110.6398 111.7992 112.5838 107.3876 102.662 111.6634 113.0592 110.8907 111.1534 107.4442 102.7262 111.4147 111.4486 112.3958 111.6359 107.2847 111.7565 111.1176 110.6219 108.0343 107.5208 107.6149 110.5663 114.0265 109.8924 107.6473 107.2058 107.2226 110.4648 110.0065 113.5597 107.3375 107.592 107.6425 122.9495 111.066 125.9844 118.9751 117.1439 123.881 111.0196 111.0155 110.7424 106.4576 108.7732 108.6973 121.4806 120.3883 118.1311 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 13 13 13 6 6 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 17 17 17 4 4 4 8 8 8 17 17 17 1 1 1 3 3 3 18 18 18 3 3 3 19 19 19 20 20 20 1 1 2 2 13 13 13 16 16 16 13 13 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 16 3 8 18 2 14 5 11 12 5 11 12 5 11 12 1 8 18 1 8 18 1 8 18 9 19 20 9 19 20 9 19 20 25 26 27 25 26 27 25 26 27 8 9 17 8 9 17 8 9 17 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 5 21 22 5 21 22 5 21 22 5 23 24 5 23 24 5 23 24 15 16 15 16 34 35 36 34 35 36 37 38 37 -158.294 85.5259 -37.1993 -0.7421 179.1763 56.5701 -61.8094 174.6646 -53.4799 -171.8593 64.6146 -179.4747 62.1459 -61.3802 -160.0878 -38.8817 82.2432 -54.2484 66.9578 -171.9174 73.3476 -165.4462 -44.3214 32.8379 -87.2789 154.1171 -71.4467 168.4365 49.8325 161.1121 40.9953 -77.6087 -59.5553 61.2061 -179.325 56.9098 177.6712 -62.8599 -179.2553 -58.4939 60.975 -55.1221 55.8585 -179.4464 63.9292 174.9097 -60.3952 -172.7563 -61.7758 62.9193 -63.3387 58.1122 178.513 -169.2166 -47.7656 72.6352 63.6537 -174.8953 -54.4946 73.2409 -168.4404 -47.734 178.4237 -63.2575 57.4489 -54.4996 63.8192 -175.4744 32.8097 151.6577 -87.0328 -74.8016 44.0464 165.3559 158.0268 -83.1252 38.1843 -37.5706 -158.1104 82.0889 70.0963 -50.4435 -170.2442 -162.9332 76.527 -43.2737 123.3635 3.9752 -115.4797 4.143 -115.2452 125.2998 -117.0416 123.5701 4.1151 2.4715 122.3335 -117.0579 121.5002 -118.6378 1.9708 -117.5069 2.3551 122.9637 0.6652 -179.3188 -179.4195 0.5966 -58.8873 59.3256 -179.8302 121.0955 -120.6916 0.1526 179.9095 -0.0291 -0.0736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,11,12,10,9,7,8,14,5,6,13,4,3,2,1/E:(3,4)/CRV:1.3,9.3,12.3,15.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301952 0.000000 2.488996 4.260192 0.000000 3.701099 4.933958 1.559029 0.000000 3.453046 4.369685 2.226769 1.552192 0.000000 1.417142 2.714817 1.558770 2.428790 2.412117 0.000000 2.851651 4.838319 1.554887 2.432653 2.410878 2.515595 0.000000 2.433797 2.838739 2.421570 2.439311 1.547935 1.540040 2.926702 0.000000 3.468583 4.893745 2.417102 2.432344 1.545145 2.937084 1.538070 2.475583 0.000000 3.187206 5.073983 1.517392 2.621671 3.694992 2.570347 2.556214 3.806129 3.792120 0.000000 4.375538 5.080333 2.624921 1.541897 2.596402 2.964649 3.875852 2.978385 3.861726 3.245675 0.000000 5.018166 6.447391 2.622798 1.542203 2.595712 3.873455 2.973070 3.867201 2.965986 3.233348 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2.980899 4.287032 3.219584 0.000000 3.258733 3.310984 3.264818 2.947301 2.234548 2.214967 3.975888 1.102634 3.486484 4.519070 2.925252 4.404044 3.635291 5.029353 5.766679 5.856194 2.525507 2.371854 4.972818 4.319646 1.779133 0.000000 3.617846 5.357571 3.265227 3.414456 2.213567 3.366200 2.238517 2.677614 1.104802 4.667649 4.741722 4.054600 4.715618 5.432929 5.179145 6.643308 2.721791 4.429793 2.978296 2.415624 2.332034 3.651931 0.000000 4.644754 6.496236 3.219920 2.879608 2.213956 3.996201 2.228926 3.485054 1.104752 4.450091 4.335259 2.812867 5.919270 6.771976 6.460380 8.051635 2.526973 4.956072 2.388795 2.999370 3.649484 4.364502 1.779426 0.000000 3.592328 4.656665 2.196351 2.963054 4.219446 2.848566 3.565998 4.149148 4.648080 1.106606 3.009849 3.638747 4.425568 5.485871 5.721718 6.527230 5.126787 2.583207 3.785619 3.991181 5.001733 4.552023 5.458687 5.258120 0.000000 4.143167 5.850586 2.187724 2.965085 4.207021 3.547762 2.861836 4.639122 4.116229 1.105804 3.684396 2.973929 5.311817 6.168192 5.973922 7.385653 5.119997 3.804526 2.557505 3.428474 5.368627 5.328182 5.026496 4.439162 1.790267 0.000000 2.895801 4.582267 2.181516 3.614497 4.467709 2.876818 2.873466 4.316072 4.327249 1.105879 4.275341 4.248785 3.892247 4.556598 4.388544 5.731952 5.534360 3.086540 3.015708 2.873734 4.845070 5.033539 4.945857 4.993373 1.784484 1.784910 0.000000 4.804651 5.428760 2.936453 2.199087 3.568139 3.429677 4.324267 3.882125 4.630876 3.019132 1.106731 2.760012 5.591014 6.963291 7.425923 7.943805 4.005546 3.084550 4.636319 5.139192 4.975345 3.867237 5.558131 5.036500 2.476139 3.297163 4.041828 0.000000 4.059404 4.219888 2.947345 2.239033 2.848012 2.621455 4.268285 2.627694 4.230544 3.645127 1.102555 3.489973 4.607197 6.089085 6.784701 6.957647 3.196045 2.193504 4.955621 4.919067 3.703760 2.253742 4.901525 4.880053 3.252592 4.300351 4.470026 1.783347 0.000000 5.381610 5.922090 3.594038 2.190297 2.975932 3.889802 4.637813 3.591326 4.320475 4.295388 1.106517 2.672154 6.170312 7.608562 8.105082 8.584103 2.905200 3.782538 5.055975 5.554566 4.639020 3.372891 5.170722 4.575550 4.042194 4.542003 5.323738 1.781497 1.778328 0.000000 5.477152 6.920613 2.990250 2.194431 3.572588 4.304812 3.607435 4.636423 3.927971 3.076316 2.680017 1.106422 6.665525 7.820129 7.812649 9.029563 3.990578 4.559742 3.346658 4.640853 5.545485 5.088823 5.030583 3.825456 3.281152 2.574023 4.122115 2.484637 3.740890 2.923494 0.000000 5.862072 7.199263 3.571081 2.188802 2.899077 4.582852 3.870661 4.289137 3.438976 4.306317 2.752290 1.106733 7.027711 8.252232 8.304889 9.448901 2.831655 4.987716 3.827976 4.966541 5.110828 4.640453 4.456787 3.103293 4.579797 4.054094 5.324815 3.164902 3.753638 2.467795 1.782929 0.000000 5.147471 6.950830 2.838423 2.230128 2.906757 4.194413 2.613736 4.241776 2.635982 3.461950 3.487765 1.102501 6.478369 7.480147 7.243401 8.778124 3.332847 4.846267 2.212416 3.684541 4.883085 4.960689 3.702813 2.223870 4.121761 3.026250 4.292027 3.764014 4.404360 3.729596 1.782424 1.783251 0.000000 2.687373 4.096643 4.451684 5.981852 5.918070 4.072287 4.262513 5.146939 5.377789 4.450369 6.816407 6.949298 2.890743 2.171545 1.104860 3.267292 6.962726 4.525328 4.773552 3.297995 4.909783 5.926619 5.244206 6.266677 5.042819 5.172654 3.546852 6.983055 6.600768 7.844559 7.229067 7.922398 6.753068 0.000000 2.703311 4.094635 4.688048 5.996225 5.468966 4.094056 4.156714 4.648998 4.807540 5.225990 6.962724 7.030740 2.893854 2.171660 1.105078 3.265252 6.381958 4.787793 4.856365 3.114952 4.058825 5.461121 4.329285 5.713928 5.911408 5.958828 4.582894 7.393098 6.694573 7.869152 7.561945 7.863357 6.769581 1.770233 0.000000 3.834181 4.617047 5.982765 7.414704 7.072199 5.325917 5.675029 6.116096 6.514399 6.174100 8.220456 8.478003 3.527440 2.166844 1.103256 2.666354 8.023584 5.758745 6.276015 4.634180 5.606343 6.799954 6.108904 7.428175 6.715605 6.936483 5.317446 8.503244 7.864244 9.206406 8.866401 9.380661 8.264434 1.795121 1.794446 0.000000 4.538177 3.965082 6.986273 8.257004 7.891803 5.880503 7.117382 6.575349 7.779568 7.205947 8.671767 9.574386 3.467304 2.147508 2.796837 1.095393 8.744466 5.939019 7.919579 6.241406 6.096499 6.896363 7.377886 8.825995 7.416241 8.169687 6.465603 8.963232 8.028807 9.634111 9.940425 10.392653 9.616287 3.570168 3.567187 2.464207 0.000000 4.000275 2.535158 6.361358 7.417863 7.093318 5.021261 6.829633 5.626614 7.347599 6.672336 7.545849 8.864147 2.631036 2.136224 3.531285 1.095516 7.859458 4.824296 7.753798 6.174938 5.304138 5.685416 7.059496 8.446873 6.665119 7.738882 6.149388 7.860158 6.749307 8.451861 9.217444 9.587430 9.108902 4.182475 4.180895 3.758144 1.879265 0.000000 1.0790705 0.3128279 0.2971749 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= 200 200 201 201 201 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9214 LenP2D= 30530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.22D-03 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= 199 200 200 200 200 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.747252186415 -695.790899626901 -0.043647440486 -696.044750946367 -0.253851319466 -694.878258996368 1.166491949999 -696.044517956914 -1.166258960546 -696.180079284884 -0.135561327970 -696.181852685622 -0.001773400738 -696.182224971260 -0.000372285637 -696.182284931529 -0.000059960269 -696.182293730247 -0.000008798718 -696.182270565059 0.000023165188 -696.182271763757 -0.000001198699 -696.182271298589 0.000000465168 -696.182271899135 -0.000000600546 -696.182271929447 -0.000000030312 -696.182271930082 -0.000000000635 -696.182271930225 -0.000000000143 -696.182271930245 -0.000000000020 -696.182271930248 -0.000000000003 -696.182271930 19 6.935558781310e+02 -4.050967009302e+03 1.446382214794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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. -3.49098570e-01 7.12918836e-01 8.20472242e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009546953 0.030960679 -0.002722814 -0.006643268 -0.048807007 -0.005430209 0.008493225 0.021945375 -0.014971532 -0.002480524 -0.006097932 0.004405457 0.000919553 -0.006850140 0.014124569 -0.029377608 -0.014680180 0.003178507 0.003327619 0.001322338 -0.000609479 -0.018471654 -0.014402720 0.003502510 -0.005674962 -0.001356549 0.008785024 0.000996981 -0.000127817 -0.003054269 0.002243503 0.000778250 -0.000304456 0.003095141 0.002516718 -0.000557312 0.023197410 0.036624891 0.003049038 -0.003267126 0.005610769 0.000008183 -0.000270603 0.003892179 -0.000096817 0.017546869 -0.007300589 0.002126286 -0.004250108 -0.005408584 0.003655175 0.000369112 -0.002811399 -0.005518307 -0.003613272 0.003907470 -0.004859936 0.005759006 0.001159633 -0.003894072 0.004293291 0.001284629 0.000873015 0.003145937 -0.005294589 0.000098678 0.003436875 -0.003220120 0.004790992 -0.004664529 0.000718188 0.004975508 -0.000533921 -0.004062791 -0.007074221 -0.005422160 0.004520887 0.000255670 0.005261814 0.003982376 -0.001487046 -0.003465739 0.002702307 -0.005378098 0.007231885 -0.003511193 -0.000585179 -0.005065810 -0.002939495 0.002599302 -0.002946765 0.001047113 -0.006323219 -0.003635972 -0.005290557 0.001487368 0.002543451 0.005346338 0.004846200 -0.005305949 0.003756285 -0.003465705 -0.006115297 0.003663435 0.002349824 0.006082212 -0.000051518 0.000917366 0.006208446 0.003631108 0.000962871 -0.002494014 -0.007157786 -0.000658871 0.048807007 0.009270854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.197883335000 -696.197901503685 -0.000018168685 -696.197900904033 0.000000599652 -696.197901621951 -0.000000717918 -696.197901652246 -0.000000030294 -696.197901662591 -0.000000010346 -696.197901663016 -0.000000000425 -696.197901663059 -0.000000000043 -696.197901663055 0.000000000004 -696.197901663 9 6.925785793275e+02 -4.011972880234e+03 1.427564094434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13239 0.85926 0.94569 0.92416 0.98012 1.19826 1.23895 0.17366 0.39164 0.46021 1.13253 0.85916 0.97496 0.85610 1.30571 1.04305 1.02828 0.44775 0.23434 0.36902 1.17439 0.81387 0.71788 0.55940 0.83913 0.85257 0.87124 -0.03817 -0.05695 -0.03315 1.17443 0.81396 0.71959 0.50591 0.85105 0.84758 0.84771 -0.06256 -0.03812 -0.00917 1.17438 0.81404 0.72261 0.59827 0.86000 0.87386 0.86163 0.12247 0.09949 0.07608 1.17449 0.81390 0.74065 0.60954 0.72139 0.87219 0.93421 -0.03056 0.06047 0.19545 1.17430 0.81414 0.71834 0.65828 0.93019 0.88487 0.83790 0.25422 0.17656 0.10288 1.17429 0.81415 0.72277 0.64026 0.87692 0.91044 0.87333 0.12678 0.23473 0.14917 1.17432 0.81419 0.72245 0.63485 0.91263 0.85127 0.88312 0.23266 0.09884 0.15821 1.17421 0.81426 0.72155 0.73414 0.92419 0.91230 0.88496 0.24385 0.23057 0.18301 1.17424 0.81425 0.72132 0.72920 0.92190 0.89000 0.89917 0.24647 0.18809 0.20090 1.17424 0.81423 0.72185 0.72972 0.87891 0.91158 0.92030 0.17728 0.22679 0.23833 1.17463 0.81389 0.80594 0.26444 0.85384 0.84807 0.74262 0.10206 0.07862 0.16216 1.17446 0.81402 0.76342 0.36855 0.90173 0.88248 0.77960 -0.05391 -0.14526 0.17411 1.17420 0.81429 0.72484 0.72587 0.93902 0.86726 0.92309 0.22042 0.15062 0.22220 1.17446 0.81416 0.75813 0.64041 0.93382 0.93313 0.73442 0.15644 0.24548 0.24764 0.51881 0.23915 0.51606 0.20299 0.51666 0.25686 0.51417 0.24420 0.51224 0.27352 0.51563 0.22713 0.51602 0.27946 0.51736 0.25127 0.51084 0.27565 0.51109 0.27001 0.50889 0.26380 0.51040 0.27521 0.51546 0.24461 0.51027 0.27591 0.51087 0.27599 0.51016 0.27592 0.51476 0.24888 0.50653 0.25461 0.50671 0.25592 0.51031 0.27404 0.51298 0.25913 0.50727 0.23757 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.304345 -0.250909 0.299785 0.349614 -0.202845 -0.091740 -0.551683 -0.522832 -0.482536 -0.823048 -0.785539 -0.793223 0.153730 0.340797 -0.761809 -0.638079 0.242038 0.280947 0.226489 0.241622 0.214235 0.257242 0.204516 0.231368 0.213509 0.218897 0.227304 0.214390 0.239930 0.213819 0.213140 0.213918 0.236361 0.238859 0.237371 0.215653 0.227887 0.255165 0.00000 -3.65282862e-01 7.15366947e-01 2.91138273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9285 1.8183 0.7400 2.1716 -90.0393 -101.1364 -98.9195 6.6630 2.0661 -1.5778 6.6591 -4.4380 -2.2211 6.6630 2.0661 -1.5778 70.1456 -2.7427 9.5642 -0.8137 11.4836 6.1669 1.2291 -3.4968 7.1738 -0.5838 -3704.4796 -876.6041 -714.6592 14.3546 48.6452 -20.0468 -45.5527 81.1699 -31.9747 -808.6559 -815.5098 -270.2615 -9.0210 26.3375 -12.9737 0 -696.1979017 4.805E-9 4.421E-5 4.9508781,-3.2995362,-1.6513419,4.9537996,1.536108,-1.1730554 C01[X(C14H22O2)] -0.3652829 0.7153669 0.2911383 @ -0.000154837 -0.000058067 0.000055062 0.000003239 -0.000057556 0.000024538 -0.000088060 0.000001515 -0.000005900 0.000036630 -0.000024138 -0.000023228 0.000100489 -0.000000093 0.000001282 0.000161676 -0.000020870 -0.000067501 -0.000027663 0.000005555 0.000065857 -0.000117820 0.000110465 0.000019627 0.000041193 0.000019806 -0.000040928 0.000006922 -0.000036421 0.000005920 0.000031586 -0.000046225 0.000003420 -0.000056172 0.000063485 -0.000001556 0.000150381 0.000130535 -0.000023139 -0.000059145 -0.000069130 -0.000008035 0.000023145 0.000018763 0.000002627 0.000048383 0.000013797 0.000025428 -0.000010032 0.000028470 -0.000020761 0.000008502 0.000006079 0.000046035 -0.000008470 -0.000015242 -0.000008395 -0.000053249 -0.000003229 -0.000005584 0.000010362 -0.000005108 -0.000003030 0.000006504 0.000021268 0.000018148 -0.000019788 0.000028892 -0.000027218 0.000029553 -0.000011790 -0.000019726 0.000011686 -0.000009576 0.000034779 0.000021699 -0.000035643 -0.000025018 -0.000032135 -0.000012380 -0.000008058 0.000013543 -0.000017408 0.000023578 -0.000000717 0.000025045 0.000012574 0.000031885 0.000002103 0.000004087 0.000011904 -0.000029816 0.000007866 0.000011834 0.000000945 -0.000029136 -0.000015365 -0.000069400 -0.000052113 0.000000881 -0.000015890 0.000003012 0.000001027 0.000009527 -0.000023466 -0.000048513 0.000007154 -0.000004721 -0.000043801 0.000013147 0.000009700 -0.000027255 0.000031427 0.000033976 200.14859999999993 AuxInfo=1/0/N:16,15,11,12,10,9,7,8,14,5,6,13,4,3,2,1/E:(3,4)/CRV:1.3,9.3,12.3,15.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000168500 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,11,12,10,9,7,8,14,5,6,13,4,3,2,1/E:(3,4)/CRV:1.3,9.3,12.3,15.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26170.inp" -scrdir="/scratch/" chk=000168500-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 000168500 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000099 0.097786 0.028034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.051591e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.6322951520 204 472 204 61 61 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,11,12,10,9,7,8,14,5,6,13,4,3,2,1/E:(3,4)/CRV:1.3,9.3,12.3,15.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334989 0.000000 2.494954 4.234909 0.000000 3.744246 5.048839 1.592232 0.000000 3.560838 4.828580 2.300841 1.574717 0.000000 1.493310 2.756655 1.556501 2.407892 2.438312 0.000000 2.851273 5.012332 1.566521 2.453836 2.443090 2.513509 0.000000 2.545802 3.354398 2.469059 2.446877 1.559079 1.563883 2.929765 0.000000 3.581047 5.405027 2.476837 2.443696 1.556724 2.985612 1.570939 2.505411 0.000000 3.164641 4.753673 1.530861 2.674998 3.780996 2.590093 2.602420 3.869062 3.867887 0.000000 4.408579 5.041471 2.648664 1.550877 2.621885 2.929544 3.897990 2.986615 3.883525 3.284429 0.000000 5.040571 6.552738 2.626792 1.547328 2.620249 3.849857 2.987247 3.881696 2.959289 3.250582 2.489525 0.000000 1.399127 1.257361 3.754110 4.862043 4.608940 2.455833 4.243821 3.278109 4.825821 4.256850 5.216291 6.267660 0.000000 2.393476 2.461954 4.850269 6.126432 5.809661 3.777993 5.017880 4.570131 5.713796 5.191095 6.635812 7.428851 1.503105 0.000000 2.739892 3.787066 4.899708 6.317706 6.001181 4.228689 4.660450 5.054805 5.510430 5.170519 7.122480 7.410845 2.599908 1.514707 0.000000 3.638540 2.869717 6.089873 7.293497 6.952231 4.894221 6.356096 5.588642 6.976804 6.373651 7.633403 8.660186 2.445600 1.361655 2.539294 0.000000 4.564647 5.572907 3.354082 2.275512 1.103573 3.423016 3.443372 2.245003 2.247058 4.778621 2.961246 2.979031 5.495156 6.719213 6.971203 7.793728 0.000000 2.090610 2.408103 2.217854 2.842837 3.184338 1.103711 3.497148 2.223267 3.999582 2.769074 2.773364 4.301067 2.536460 3.975014 4.703667 4.895390 4.032801 0.000000 3.798879 6.002772 2.206619 2.921361 3.222939 3.479192 1.104779 3.965852 2.231006 2.735869 4.384981 2.890439 5.196239 5.865405 5.331194 7.220106 4.105636 4.356212 0.000000 2.384122 4.694245 2.210645 3.406202 3.198830 2.670032 1.102465 3.241447 2.239086 3.012941 4.733734 4.080843 3.720359 4.217545 3.661645 5.574962 4.212929 3.679489 1.778739 0.000000 2.559655 3.376668 3.190926 3.396308 2.218407 2.212881 3.204496 1.104297 2.635133 4.593163 4.084733 4.714754 3.140501 4.200502 4.615325 5.185131 2.765226 2.980899 4.287032 3.219584 0.000000 3.258733 3.310984 3.264818 2.947300 2.234548 2.214967 3.975887 1.102634 3.486483 4.519070 2.925251 4.404044 3.635292 5.029354 5.766679 5.856195 2.525506 2.371854 4.972817 4.319646 1.779134 0.000000 3.617845 5.357571 3.265227 3.414456 2.213567 3.366200 2.238516 2.677614 1.104801 4.667649 4.741721 4.054600 4.715618 5.432929 5.179145 6.643308 2.721791 4.429793 2.978296 2.415624 2.332034 3.651931 0.000000 4.644754 6.496236 3.219920 2.879608 2.213957 3.996202 2.228926 3.485054 1.104752 4.450091 4.335259 2.812867 5.919270 6.771976 6.460380 8.051635 2.526973 4.956072 2.388795 2.999370 3.649484 4.364502 1.779426 0.000000 3.592328 4.656664 2.196351 2.963054 4.219446 2.848566 3.565998 4.149149 4.648081 1.106606 3.009849 3.638747 4.425568 5.485871 5.721718 6.527230 5.126787 2.583207 3.785619 3.991180 5.001733 4.552022 5.458687 5.258119 0.000000 4.143168 5.850586 2.187724 2.965086 4.207021 3.547762 2.861837 4.639123 4.116230 1.105804 3.684396 2.973929 5.311817 6.168192 5.973922 7.385653 5.119997 3.804526 2.557505 3.428474 5.368627 5.328182 5.026496 4.439162 1.790266 0.000000 2.895801 4.582266 2.181516 3.614497 4.467709 2.876819 2.873465 4.316073 4.327249 1.105879 4.275341 4.248785 3.892247 4.556598 4.388543 5.731952 5.534360 3.086540 3.015707 2.873733 4.845070 5.033539 4.945856 4.993372 1.784484 1.784910 0.000000 4.804651 5.428760 2.936452 2.199088 3.568139 3.429677 4.324267 3.882125 4.630877 3.019132 1.106732 2.760011 5.591014 6.963291 7.425923 7.943805 4.005546 3.084551 4.636319 5.139192 4.975345 3.867236 5.558131 5.036500 2.476140 3.297163 4.041828 0.000000 4.059405 4.219888 2.947344 2.239033 2.848011 2.621454 4.268284 2.627694 4.230545 3.645127 1.102554 3.489973 4.607197 6.089085 6.784700 6.957647 3.196045 2.193505 4.955621 4.919067 3.703761 2.253742 4.901525 4.880052 3.252592 4.300350 4.470026 1.783347 0.000000 5.381610 5.922090 3.594037 2.190297 2.975932 3.889801 4.637813 3.591326 4.320476 4.295387 1.106517 2.672153 6.170312 7.608562 8.105081 8.584102 2.905201 3.782538 5.055975 5.554566 4.639021 3.372891 5.170722 4.575550 4.042193 4.542002 5.323738 1.781496 1.778328 0.000000 5.477153 6.920613 2.990250 2.194432 3.572588 4.304812 3.607436 4.636424 3.927971 3.076316 2.680017 1.106422 6.665525 7.820129 7.812649 9.029563 3.990578 4.559743 3.346659 4.640854 5.545485 5.088823 5.030584 3.825456 3.281152 2.574023 4.122115 2.484636 3.740890 2.923494 0.000000 5.862072 7.199263 3.571081 2.188802 2.899077 4.582852 3.870661 4.289138 3.438977 4.306317 2.752290 1.106733 7.027711 8.252232 8.304889 9.448901 2.831656 4.987716 3.827976 4.966541 5.110828 4.640453 4.456787 3.103293 4.579797 4.054094 5.324815 3.164902 3.753639 2.467796 1.782929 0.000000 5.147472 6.950830 2.838423 2.230128 2.906758 4.194413 2.613736 4.241777 2.635982 3.461950 3.487766 1.102502 6.478369 7.480148 7.243401 8.778124 3.332848 4.846267 2.212417 3.684541 4.883085 4.960689 3.702813 2.223870 4.121761 3.026250 4.292026 3.764013 4.404360 3.729596 1.782424 1.783251 0.000000 2.687372 4.096642 4.451684 5.981852 5.918070 4.072287 4.262513 5.146939 5.377789 4.450369 6.816407 6.949298 2.890742 2.171545 1.104860 3.267292 6.962726 4.525328 4.773551 3.297995 4.909783 5.926619 5.244206 6.266677 5.042818 5.172654 3.546852 6.983055 6.600768 7.844558 7.229067 7.922398 6.753068 0.000000 2.703311 4.094636 4.688048 5.996225 5.468966 4.094056 4.156714 4.648999 4.807540 5.225990 6.962725 7.030740 2.893855 2.171660 1.105079 3.265252 6.381958 4.787793 4.856365 3.114952 4.058825 5.461122 4.329284 5.713928 5.911408 5.958828 4.582894 7.393099 6.694573 7.869152 7.561946 7.863357 6.769581 1.770233 0.000000 3.834181 4.617047 5.982765 7.414704 7.072198 5.325917 5.675029 6.116096 6.514399 6.174100 8.220455 8.478004 3.527440 2.166844 1.103256 2.666355 8.023584 5.758744 6.276014 4.634180 5.606343 6.799954 6.108903 7.428175 6.715605 6.936483 5.317445 8.503244 7.864244 9.206406 8.866401 9.380661 8.264434 1.795121 1.794446 0.000000 4.538177 3.965082 6.986274 8.257004 7.891803 5.880504 7.117382 6.575349 7.779568 7.205947 8.671767 9.574386 3.467304 2.147508 2.796838 1.095393 8.744466 5.939018 7.919579 6.241406 6.096499 6.896363 7.377886 8.825996 7.416241 8.169687 6.465603 8.963232 8.028807 9.634111 9.940425 10.392654 9.616288 3.570169 3.567188 2.464208 0.000000 4.000275 2.535157 6.361358 7.417862 7.093318 5.021261 6.829632 5.626614 7.347598 6.672336 7.545848 8.864147 2.631036 2.136224 3.531285 1.095517 7.859457 4.824296 7.753798 6.174938 5.304138 5.685416 7.059495 8.446873 6.665118 7.738882 6.149388 7.860158 6.749306 8.451860 9.217444 9.587430 9.108902 4.182475 4.180896 3.758144 1.879265 0.000000 C14H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,11,12,10,9,7,8,14,5,6,13,4,3,2,1/E:(3,4)/CRV:1.3,9.3,12.3,15.1/rA:38OO1CCCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1s2;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0790704 0.3128279 0.2971749 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= 9870 NPrTT= 49230 LenC2= 9214 LenP2D= 30530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.22D-03 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.782249185123 -695.785796693891 -0.003547508769 -696.024103192839 -0.238306498948 -695.111721511728 0.912381681112 -696.112069520701 -1.000348008973 -696.194711853962 -0.082642333261 -696.197606434017 -0.002894580055 -696.197892601818 -0.000286167801 -696.197968600698 -0.000075998880 -696.197975361039 -0.000006760342 -696.197961403496 0.000013957543 -696.197961758613 -0.000000355116 -696.197961531188 0.000000227424 -696.197961885746 -0.000000354558 -696.197961902996 -0.000000017249 -696.197961903665 -0.000000000669 -696.197961903701 -0.000000000037 -696.197961903750 -0.000000000048 -696.197961904 18 6.925782256042e+02 -4.011972722649e+03 1.427564239989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942999. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 2.37D+02 7.88D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 9.83D+01 2.22D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 1.41D-01 5.91D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 4.50D-05 6.25D-04. 53 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 3.77D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 3.49D-13 4.82D-08. 2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 2.78D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 514 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.362 4.979 141.914 0.302 0.395 121.791 297.906 20.236 259.329 0.584 2.265 196.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2843.400S Fri Sep 8 18:40:56 2017 -18.79838 -18.75078 -10.02104 -9.94866 -9.92980 -9.91009 -9.90887 -9.90623 -9.89706 -9.89510 -9.89026 -9.88670 -9.88399 -9.88077 -9.88033 -9.88033 -0.99837 -0.92104 -0.79816 -0.73796 -0.68741 -0.68150 -0.67235 -0.62732 -0.61332 -0.60576 -0.57817 -0.56259 -0.53328 -0.49556 -0.46676 -0.45789 -0.43695 -0.42741 -0.41864 -0.40790 -0.39743 -0.39003 -0.38627 -0.37398 -0.36478 -0.36018 -0.35162 -0.34307 -0.34212 -0.34070 -0.33361 -0.32974 -0.32655 -0.31811 -0.30390 -0.30210 -0.28955 -0.28270 -0.27498 -0.27298 -0.25084 -0.24964 -0.24100 -0.23516 -0.22106 -0.08170 0.02869 0.05472 0.06723 0.08073 0.08969 0.09997 0.10683 0.11276 0.11686 0.12313 0.12378 0.12508 0.13208 0.13705 0.13948 0.14274 0.14786 0.15313 0.15662 0.16427 0.16587 0.17319 0.17565 0.17874 0.18852 0.19440 0.19555 0.20536 0.21012 0.21262 0.22004 0.22663 0.23692 0.23854 0.24103 0.25377 0.26040 0.26141 0.27080 0.28227 0.28714 0.29304 0.30548 0.30782 0.31153 0.31608 0.32328 0.34244 0.34526 0.35321 0.36086 0.37298 0.37360 0.37746 0.39197 0.40234 0.40603 0.40869 0.41448 0.43342 0.44484 0.45714 0.46480 0.47286 0.47799 0.49325 0.49807 0.50925 0.52009 0.52443 0.55077 0.55441 0.56292 0.58319 0.59624 0.59885 0.60873 0.62423 0.64850 0.67312 0.70392 0.74281 0.77071 0.77928 0.82733 0.83619 0.86296 0.87574 0.90309 0.91310 0.92894 0.94517 0.94803 0.96360 0.97131 1.02551 1.02699 1.03327 1.05914 1.06558 1.08062 1.08410 1.09006 1.10968 1.12654 1.14379 1.15443 1.17238 1.17549 1.18204 1.19194 1.19986 1.22690 1.23974 1.25216 1.25388 1.27471 1.29626 1.31261 1.34278 1.36852 1.40367 1.47177 1.51371 1.70793 1.84389 22.33494 22.45405 22.54881 22.58796 22.62060 22.62650 22.63645 22.65085 22.66538 22.68739 22.69012 22.69322 22.70289 22.72309 41.54480 41.57646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.304497 -0.251000 0.299372 0.349852 -0.202724 -0.091907 -0.551748 -0.522892 -0.482833 -0.822928 -0.785290 -0.793348 0.153933 0.340867 -0.761845 -0.638069 0.242012 0.281016 0.226570 0.241712 0.214227 0.257313 0.204574 0.231514 0.213494 0.218894 0.227264 0.214358 0.239927 0.213776 0.213137 0.213921 0.236393 0.238879 0.237378 0.215656 0.227868 0.255177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.304497 -0.251000 0.299372 0.349852 0.039288 0.189109 -0.083467 -0.051353 -0.046745 -0.163276 -0.117229 -0.129897 0.153933 0.340867 -0.069932 -0.155024 0.00000 3.61161348e-01 7.74455245e-01 3.77703420e-03 1.95362262e+02 4.97862223e+00 1.41914242e+02 3.01910998e-01 3.94677055e-01 1.21791495e+02 -10.1419 -3.5188 -0.0009 -0.0002 0.0002 13.9910 27.4229 47.6748 64.1081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1837 47.0119 63.9420 64.5091 126.6552 162.2015 172.0558 188.0633 197.8512 208.6085 217.4013 222.8781 250.6691 282.8308 318.1066 345.8484 355.0347 380.8782 383.9449 421.1828 422.7659 468.1039 503.1150 543.1102 560.7130 581.7805 591.5665 634.6910 636.7362 727.5280 778.1719 784.0117 802.7415 832.0988 835.8664 881.2157 914.0677 935.2226 942.3195 945.3497 948.8569 959.9244 975.7661 988.5471 989.3895 1009.0032 1009.3364 1038.5494 1047.5163 1051.9218 1079.1140 1103.3075 1119.2604 1138.4277 1152.1518 1161.2108 1195.8150 1205.0921 1220.3258 1229.6096 1249.0093 1264.3294 1271.4705 1290.2768 1296.1871 1304.0613 1319.1061 1366.6166 1384.8654 1388.6200 1395.0515 1402.6440 1413.8377 1456.1956 1460.1340 1463.1546 1470.9688 1472.4777 1475.6580 1481.1953 1484.5714 1486.1242 1497.8514 1506.7302 1602.3923 1653.3752 2969.8692 2973.8580 2978.0116 2987.4903 3003.4078 3017.4292 3018.8428 3041.7286 3050.5756 3053.0963 3056.6499 3059.0693 3061.5811 3065.3662 3070.7702 3078.1620 3084.6116 3086.1479 3090.3406 3095.3349 3102.6334 3214.5044 3.7350 3.5533 4.3358 3.6093 1.4608 1.8606 1.0498 2.3631 1.1979 1.3562 2.2465 2.9083 2.4146 3.0371 2.2726 2.3339 3.2240 2.6489 3.0124 2.4837 2.5717 2.6861 2.9372 4.3652 4.1314 3.4505 3.7970 1.8430 2.5809 2.7837 2.4848 2.0548 2.9637 3.1747 1.6848 2.3277 2.3318 1.8069 1.8015 1.9058 1.4195 1.7935 2.2933 1.3186 1.5888 1.4261 2.2189 1.7175 2.0915 1.5163 1.2450 1.7193 3.1477 2.1952 2.1040 1.8012 1.9017 1.6855 1.7782 1.8125 1.7896 1.6383 1.9190 2.8368 1.7491 1.6166 2.1460 1.2597 1.2020 1.2303 1.1684 1.1889 1.2492 1.0456 1.0652 1.0574 1.0582 1.0526 1.0651 1.0600 1.0556 1.0665 1.0644 1.0785 11.5519 5.1953 1.0361 1.0373 1.0374 1.0361 1.0596 1.0643 1.0616 1.0862 1.0904 1.0988 1.1018 1.0980 1.0980 1.0987 1.0970 1.1021 1.1017 1.0977 1.0970 1.1007 1.0618 1.1155 0.0014 0.0046 0.0104 0.0088 0.0138 0.0288 0.0183 0.0492 0.0276 0.0348 0.0626 0.0851 0.0894 0.1431 0.1355 0.1645 0.2394 0.2264 0.2616 0.2596 0.2708 0.3468 0.4380 0.7586 0.7653 0.6881 0.7829 0.4374 0.6165 0.8681 0.8865 0.7442 1.1252 1.2951 0.6935 1.0650 1.1479 0.9311 0.9425 1.0035 0.7530 0.9737 1.2865 0.7592 0.9163 0.8554 1.3319 1.0915 1.3522 0.9885 0.8542 1.2331 2.3233 1.6762 1.6456 1.4310 1.6022 1.4422 1.5602 1.6146 1.6449 1.5430 1.8279 2.7826 1.7314 1.6197 2.2001 1.3862 1.3583 1.3978 1.3397 1.3781 1.4712 1.3064 1.3381 1.3338 1.3491 1.3446 1.3665 1.3702 1.3708 1.3878 1.4071 1.4426 17.4759 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