Gaussian 09 GINC-KIMIK2033 CBGUSER 000265386 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:19,18,17,16,15,13,6,7,14,12,9,8,11,10,5,4,3,2,1/E:(7,8)/CRV:13.3,14.3,16.1,17.1/rA:44OOO1O1NCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s8;s1s3s8;s2s4s9;s1;s12;s2;s14;s13;s15;s16;s17;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1591.inp" -scrdir="/scratch/" chk=000265386.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265386 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 16 16 16 16 14 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 12 11 14 10 11 6 7 8 7 20 21 22 23 9 10 24 11 25 26 13 27 28 16 29 30 15 31 32 17 33 34 18 35 36 19 37 38 39 40 41 42 43 44 1.3732 1.4636 1.372 1.4636 1.205 1.2108 1.4974 1.4975 1.4909 1.5107 1.0963 1.094 1.0944 1.0921 1.5364 1.5332 1.1277 1.5005 1.1201 1.1148 1.5246 1.1039 1.1046 1.5335 1.1079 1.1104 1.5245 1.1036 1.1051 1.5335 1.1101 1.1082 1.5264 1.108 1.1086 1.5264 1.1085 1.1081 1.0961 1.0961 1.0966 1.0962 1.0961 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 10 11 6 7 5 5 7 7 20 5 5 6 6 22 5 5 5 9 9 10 8 8 8 11 11 25 1 1 3 2 2 4 1 1 1 13 13 27 12 12 12 16 16 29 2 2 2 15 15 31 14 14 14 17 17 33 13 13 13 18 18 35 15 15 15 19 19 37 16 16 16 39 39 40 17 17 17 42 42 43 1 2 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 14 8 8 20 21 20 21 21 22 23 22 23 23 9 10 24 10 24 24 11 25 26 25 26 26 3 8 8 4 9 9 13 27 28 27 28 28 16 29 30 29 30 30 15 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.1365 118.212 116.5364 116.9592 120.7156 114.8445 120.7093 120.5139 111.3552 114.6587 120.9232 120.5422 120.7561 111.2946 108.5573 106.7759 113.9375 109.4951 109.7401 108.2358 111.4001 110.1859 111.3085 109.9728 110.3557 103.3332 122.8983 107.8505 129.2013 122.3808 108.614 129.0052 109.141 108.8173 100.9895 112.8537 113.4784 110.8142 111.0661 109.8547 109.5638 110.4161 110.1935 105.6028 109.1328 108.9016 100.8622 112.8612 113.4478 110.8794 111.0703 109.6139 109.802 110.2154 110.3964 105.5989 111.4619 110.0479 109.863 109.6626 109.5999 106.0603 111.4562 109.8858 110.0306 109.6112 109.6492 106.0631 111.7352 111.1663 111.619 107.4098 107.3463 107.3267 111.7202 111.1673 111.6407 107.3901 107.3423 107.3422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 14 14 11 11 11 8 8 8 8 6 6 6 7 7 7 20 20 21 21 5 5 5 10 10 10 24 24 24 5 5 9 9 24 24 8 8 25 25 26 26 1 1 1 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 12 12 12 11 11 14 14 14 6 6 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 3 8 13 27 28 4 9 15 31 32 20 21 22 23 9 10 24 9 10 24 22 23 22 23 11 25 26 11 25 26 11 25 26 1 3 1 3 1 3 2 4 2 4 2 4 16 29 30 16 29 30 16 29 30 18 35 36 18 35 36 18 35 36 17 33 34 17 33 34 17 33 34 19 37 38 19 37 38 19 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -3.0708 179.2825 80.9847 -42.5606 -159.2138 0.7135 -179.3796 80.6416 -42.9619 -159.6602 2.4605 140.3501 -140.9262 -3.1249 -87.3483 154.6901 35.2561 -156.1347 85.9037 -33.5303 147.567 0.2362 0.2466 -147.0842 88.1572 -34.1839 -148.2091 -155.6225 82.0364 -31.9889 -36.9552 -159.2962 86.6785 -79.2273 103.3227 163.4283 -14.0217 43.8321 -133.6179 -178.2302 1.6687 -55.7664 124.1325 57.5967 -122.5045 170.0659 47.6178 -67.9648 -68.8164 168.7354 53.1528 58.3035 -64.1447 -179.7273 179.6033 -58.5036 57.9167 -58.2744 63.6188 -179.9609 58.0014 179.8945 -63.6851 170.0051 -67.9614 47.6152 -68.771 53.2625 168.8391 58.4196 -179.5469 -63.9703 179.6368 57.9241 -58.5029 57.9539 -63.7587 179.8143 -58.3184 179.9689 63.5419 60.1343 -179.8811 -60.0806 -61.9814 58.0032 177.8036 -178.0267 -58.0421 61.7583 60.1238 -179.9262 -60.0907 -178.0045 -58.0545 61.781 -61.957 57.993 177.8285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 10972 LenP2D= 33526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.03D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00106 0.00270 0.00321 0.00359 0.00416 0.00423 0.00434 0.00472 0.00816 0.00872 0.00978 0.02073 0.02360 0.02504 0.03529 0.03558 0.03568 0.03644 0.03673 0.03742 0.03889 0.04151 0.04256 0.04355 0.04739 0.04828 0.04847 0.04865 0.04893 0.05009 0.05065 0.05187 0.05358 0.05515 0.05523 0.05538 0.05568 0.05603 0.05736 0.06073 0.06858 0.08139 0.08166 0.08284 0.08299 0.09559 0.10843 0.11604 0.11738 0.12020 0.12064 0.12087 0.12155 0.12232 0.13073 0.13728 0.13792 0.14203 0.15635 0.15986 0.16000 0.16004 0.16006 0.16066 0.16154 0.17439 0.18751 0.19254 0.21846 0.21922 0.21935 0.22231 0.22388 0.22850 0.24048 0.24657 0.25065 0.25422 0.25982 0.26325 0.27402 0.28441 0.29097 0.29288 0.29470 0.29653 0.29778 0.29942 0.30072 0.30457 0.30869 0.31515 0.31989 0.32144 0.32275 0.32573 0.32725 0.32754 0.32788 0.32801 0.32819 0.32831 0.32881 0.33122 0.33210 0.33216 0.33289 0.33570 0.33867 0.34062 0.34084 0.34114 0.34117 0.34193 0.34294 0.34340 0.34646 0.35280 0.36695 0.37749 0.38536 0.50365 0.51410 0.86425 1.00896 RFO step: Lambda=-2.08345912D-08. 1 2 3 0.00165303 0.00000123 0.00000000 0.00000073 0.00000007 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 R40 R41 R42 R43 R44 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 A77 A78 A79 A80 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 2.62574 2.83062 2.63150 2.82807 2.36821 2.37402 2.87532 2.85245 2.83331 2.86878 2.07252 2.06826 2.06769 2.07222 2.90781 2.90484 2.11133 2.86756 2.08571 2.09115 2.89877 2.08771 2.08368 2.92425 2.09292 2.09053 2.89924 2.08850 2.08376 2.92402 2.09081 2.09254 2.91755 2.09606 2.09524 2.91772 2.09542 2.09601 2.09024 2.08854 2.08990 2.09033 2.08855 2.08998 2.03373 2.03770 2.00745 2.03033 2.05502 1.99862 2.05056 2.09827 2.01684 1.99969 2.05837 2.10146 2.05421 2.00496 1.90743 1.90866 1.95360 1.92378 1.90287 1.86726 1.97195 1.91305 1.92098 1.91434 1.89144 1.84787 2.15428 1.93307 2.19542 2.15160 1.92335 2.20815 1.93456 1.89512 1.80992 1.94152 1.95244 1.92541 1.94819 1.90666 1.90533 1.91383 1.91287 1.87550 1.93960 1.89652 1.80866 1.93897 1.95018 1.92529 1.94740 1.90659 1.90638 1.91210 1.91449 1.87544 1.95951 1.91159 1.90974 1.91119 1.91022 1.85887 1.95981 1.90995 1.91148 1.90998 1.91101 1.85885 1.93826 1.94263 1.93643 1.88210 1.87977 1.88208 1.93762 1.94317 1.93640 1.88232 1.87957 1.88219 -0.01095 -3.12322 1.51652 -0.62112 -2.66880 0.03576 -3.09280 1.49904 -0.63960 -2.68714 -0.00058 2.45782 -2.48895 -0.04549 -1.48111 2.69474 0.62866 -2.65929 1.51656 -0.54952 2.61137 0.00746 -0.00635 -2.61027 1.59778 -0.54289 -2.56847 -2.58733 1.55520 -0.47039 -0.54261 -2.68327 1.57433 -1.02428 2.14749 -3.12162 0.05015 1.09488 -2.01654 -2.92418 0.23097 -0.78424 2.37091 1.22543 -1.90260 3.07495 0.95544 -1.09083 -1.09782 3.06586 1.01959 1.06424 -1.05527 -3.10153 -3.13565 -1.00859 1.02300 -1.02030 1.10676 3.13835 1.03451 -3.12161 -1.09003 3.07046 -1.09595 0.95081 -1.09882 1.01796 3.06472 1.05954 -3.10686 -1.06010 -3.13891 1.01968 -1.01194 1.03070 -1.09390 -3.12552 -1.02397 3.13462 1.10300 1.04556 -3.14046 -1.04454 -1.08174 1.01543 3.11135 -3.11336 -1.01619 1.07973 1.04208 3.13947 -1.04732 -3.11653 -1.01914 1.07725 -1.08516 1.01223 3.10863 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00006 -0.00019 -0.00017 -0.00006 -0.00014 0.00035 -0.00007 -0.00010 -0.00018 0.00007 -0.00009 0.00029 -0.00010 0.00004 0.00010 0.00000 0.00000 -0.00002 -0.00013 0.00009 -0.00011 0.00008 -0.00013 0.00009 -0.00003 -0.00003 0.00007 -0.00004 -0.00004 -0.00006 0.00011 0.00006 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00006 -0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00006 0.00000 -0.00004 0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00004 0.00003 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00024 -0.00016 -0.00019 -0.00020 -0.00017 -0.00022 -0.00026 0.00018 0.00012 0.00013 0.00060 0.00015 -0.00020 -0.00053 0.00015 0.00006 0.00015 0.00037 0.00028 0.00038 0.00037 0.00020 0.00002 -0.00015 0.00082 0.00101 0.00107 0.00098 0.00116 0.00122 0.00080 0.00099 0.00105 0.00128 0.00136 0.00116 0.00124 0.00126 0.00135 -0.00227 -0.00231 -0.00244 -0.00248 -0.00250 -0.00254 0.00085 0.00081 0.00079 0.00087 0.00083 0.00080 0.00084 0.00080 0.00077 0.00026 0.00023 0.00025 0.00032 0.00028 0.00030 0.00033 0.00030 0.00032 -0.00027 -0.00025 -0.00025 -0.00020 -0.00019 -0.00018 -0.00025 -0.00024 -0.00023 0.00020 0.00018 0.00018 0.00019 0.00017 0.00017 0.00016 0.00013 0.00013 0.00044 0.00049 0.00051 0.00042 0.00047 0.00050 0.00043 0.00048 0.00050 0.00053 0.00054 0.00053 0.00057 0.00058 0.00057 0.00054 0.00055 0.00054 2.62571 2.83061 2.63153 2.82802 2.36823 2.37402 2.87548 2.85256 2.83332 2.86869 2.07250 2.06827 2.06770 2.07220 2.90781 2.90489 2.11136 2.86751 2.08577 2.09113 2.89876 2.08771 2.08370 2.92422 2.09291 2.09053 2.89924 2.08849 2.08377 2.92402 2.09080 2.09254 2.91759 2.09606 2.09523 2.91773 2.09542 2.09601 2.09024 2.08851 2.08990 2.09032 2.08854 2.08997 2.03377 2.03776 2.00725 2.03016 2.05496 1.99848 2.05091 2.09820 2.01674 1.99952 2.05843 2.10138 2.05449 2.00486 1.90747 1.90877 1.95361 1.92378 1.90285 1.86713 1.97205 1.91294 1.92106 1.91421 1.89153 1.84784 2.15425 1.93314 2.19538 2.15156 1.92328 2.20826 1.93462 1.89511 1.80989 1.94150 1.95244 1.92540 1.94816 1.90670 1.90530 1.91385 1.91285 1.87551 1.93962 1.89655 1.80867 1.93900 1.95013 1.92528 1.94736 1.90661 1.90636 1.91212 1.91451 1.87545 1.95946 1.91165 1.90974 1.91115 1.91025 1.85887 1.95984 1.90997 1.91147 1.90998 1.91098 1.85885 1.93822 1.94266 1.93640 1.88214 1.87975 1.88210 1.93762 1.94316 1.93639 1.88234 1.87957 1.88220 -0.01119 -3.12337 1.51633 -0.62132 -2.66897 0.03554 -3.09306 1.49922 -0.63948 -2.68701 0.00002 2.45798 -2.48915 -0.04602 -1.48096 2.69480 0.62881 -2.65892 1.51684 -0.54914 2.61174 0.00765 -0.00633 -2.61042 1.59860 -0.54188 -2.56741 -2.58635 1.55636 -0.46917 -0.54181 -2.68228 1.57538 -1.02300 2.14885 -3.12046 0.05139 1.09614 -2.01519 -2.92645 0.22866 -0.78668 2.36843 1.22293 -1.90514 3.07580 0.95625 -1.09004 -1.09695 3.06668 1.02040 1.06508 -1.05447 -3.10076 -3.13539 -1.00836 1.02325 -1.01998 1.10704 3.13865 1.03484 -3.12132 -1.08971 3.07019 -1.09620 0.95056 -1.09903 1.01777 3.06453 1.05929 -3.10710 -1.06033 -3.13871 1.01986 -1.01176 1.03089 -1.09373 -3.12535 -1.02382 3.13475 1.10313 1.04599 -3.13997 -1.04403 -1.08132 1.01590 3.11185 -3.11293 -1.01571 1.08023 1.04261 3.14001 -1.04679 -3.11597 -1.01857 1.07782 -1.08462 1.01278 3.10917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.005624 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.412078e-08 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 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 12 11 14 10 11 6 7 8 7 20 21 22 23 9 10 24 11 25 26 13 27 28 16 29 30 15 31 32 17 33 34 18 35 36 19 37 38 39 40 41 42 43 44 1.3895 1.4979 1.3925 1.4966 1.2532 1.2563 1.5216 1.5095 1.4993 1.5181 1.0967 1.0945 1.0942 1.0966 1.5387 1.5372 1.1173 1.5174 1.1037 1.1066 1.534 1.1048 1.1026 1.5474 1.1075 1.1063 1.5342 1.1052 1.1027 1.5473 1.1064 1.1073 1.5439 1.1092 1.1088 1.544 1.1088 1.1092 1.1061 1.1052 1.1059 1.1062 1.1052 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 10 11 6 7 5 5 7 7 20 5 5 6 6 22 5 5 5 9 9 10 8 8 8 11 11 25 1 1 3 2 2 4 1 1 1 13 13 27 12 12 12 16 16 29 2 2 2 15 15 31 14 14 14 17 17 33 13 13 13 18 18 35 15 15 15 19 19 37 16 16 16 39 39 40 17 17 17 42 42 43 1 2 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 14 8 8 20 21 20 21 21 22 23 22 23 23 9 10 24 10 24 24 11 25 26 25 26 26 3 8 8 4 9 9 13 27 28 27 28 28 16 29 30 29 30 30 15 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.5244 116.7516 115.0182 116.3293 117.744 114.5123 117.4885 120.222 115.5564 114.574 117.9357 120.405 117.6974 114.876 109.2877 109.3583 111.9332 110.2247 109.0265 106.9863 112.9844 109.6099 110.0642 109.6837 108.3714 105.8752 123.4312 110.7569 125.7882 123.2776 110.1998 126.5178 110.8419 108.5825 103.7006 111.2411 111.8663 110.318 111.6232 109.2434 109.1672 109.6543 109.5994 107.4581 111.1308 108.6628 103.6288 111.0948 111.7373 110.3112 111.5779 109.2395 109.2277 109.5552 109.6922 107.4548 112.2715 109.526 109.4203 109.5028 109.4473 106.5055 112.2891 109.4323 109.5196 109.434 109.493 106.5045 111.0538 111.3047 110.9495 107.8361 107.7028 107.8353 111.0176 111.3353 110.9476 107.8492 107.6912 107.8416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 14 14 11 11 11 8 8 8 8 6 6 6 7 7 7 20 20 21 21 5 5 5 10 10 10 24 24 24 5 5 9 9 24 24 8 8 25 25 26 26 1 1 1 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 15 15 15 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 10 12 12 12 11 11 14 14 14 6 6 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 246.15409999999986 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10.431826 2.197195 11.766426 1.105926 11.873650 9.074749 10.037004 8.568374 7.485725 6.737466 8.359191 7.066661 4.479356 4.825507 3.161553 2.617607 10.886012 11.516011 9.611639 10.274677 3.106926 2.543696 12.054044 12.592827 1.786194 1.786974 0.000000 10.223641 5.209265 8.927627 6.012706 9.265698 9.232300 10.246252 8.253307 7.068932 9.070661 5.964487 11.232246 11.102223 4.252139 2.830773 12.369569 2.198315 12.533012 1.106157 8.477208 9.634456 11.267328 10.243787 8.001925 7.548031 6.783000 11.289543 12.179461 11.131905 10.194589 4.825534 4.478310 3.166844 2.614330 13.265859 12.486025 3.106913 2.547848 12.595127 13.513469 11.767691 0.000000 11.104522 6.003307 10.094068 6.448517 9.928947 9.626891 10.740004 9.051132 7.985805 10.049345 6.672957 12.227266 12.111044 4.743942 3.531758 13.451781 2.201612 13.606482 1.105212 8.759183 9.968243 11.769574 10.707715 8.669695 8.483789 7.902178 12.402857 13.102088 12.004376 11.278872 4.961014 4.950643 3.819362 3.818767 14.286237 13.677415 2.526707 2.525269 13.548662 14.626305 12.902904 1.787323 0.000000 9.672678 5.245774 8.729696 5.315151 8.820012 8.635795 9.584229 7.792306 6.862687 8.680006 5.630164 10.729770 10.498585 4.254055 2.831989 11.812930 2.197286 11.898518 1.105968 7.748017 9.142843 10.650567 9.432276 7.314986 7.532238 6.697926 10.958440 11.618238 10.359608 9.656887 4.474505 4.823111 2.616756 3.166829 12.657397 12.083336 2.542694 3.106870 11.812145 12.916631 11.192937 1.786137 1.787084 0.000000 0.5087243 0.1246780 0.1073083 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= 227 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 10813 LenP2D= 33035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.06D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 224 225 225 225 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -902.456207494139 -902.448236862429 0.007970631710 -902.761689992847 -0.313453130418 -902.698075809905 0.063614182942 -902.896014906861 -0.197939096956 -902.919357296673 -0.023342389813 -902.919702799597 -0.000345502923 -902.919938647016 -0.000235847419 -902.919954924462 -0.000016277446 -902.920143274656 -0.000188350194 -902.920143223357 0.000000051299 -902.920143616860 -0.000000393503 -902.920143644789 -0.000000027929 -902.920143688713 -0.000000043924 -902.920143689881 -0.000000001168 -902.920143689881 0.000000000000 -902.920143689895 -0.000000000015 -902.920143690 17 8.993734851477e+02 -5.021351301036e+03 1.762496865341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.91787577e-01 2.60709872e-02 -5.90366896e-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 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 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 1 1 1 0.008467951 0.008767417 -0.016810803 0.002429719 -0.005772208 0.019838925 -0.014533321 -0.019552541 0.067097023 0.005341120 0.016015675 -0.066282454 -0.004084799 -0.003598687 0.003583277 0.005737311 0.013871800 -0.005348252 0.010212532 -0.005366016 -0.004936471 -0.004827149 0.000318887 0.006558255 0.004663737 -0.010691215 0.008194387 0.008350663 0.026700767 -0.056221303 -0.004178789 -0.015319017 0.053312640 0.002668080 -0.000279687 -0.004817113 -0.002372153 -0.001246622 0.003363972 -0.000065906 0.000451191 0.006146868 -0.001041199 0.000452501 -0.003502860 0.002124554 -0.002062611 0.000461783 0.000919087 0.002780280 0.000094720 -0.003132816 -0.005342711 0.000393104 -0.004435764 0.003851525 -0.001917581 -0.003947248 -0.006142273 -0.000625391 0.003402680 -0.001766872 0.001678252 0.002012667 0.001807155 0.002169569 -0.007533532 0.002231756 -0.000675093 0.005916512 -0.001159514 0.005949698 -0.003898465 -0.000617567 -0.008771401 0.002215290 0.003706807 -0.004980519 -0.000973230 -0.003171044 0.000807574 -0.002257795 -0.007281027 0.002377214 0.002481109 -0.001291416 -0.002193563 0.002558178 -0.002095099 -0.000765736 -0.001506812 0.002710398 -0.001614458 -0.003624969 0.005913843 -0.004171787 0.001226238 0.002832675 0.001139467 0.000991662 0.002174222 0.002645583 0.000429986 0.000592125 -0.000865140 0.000111506 0.000453363 0.000459604 0.000469312 -0.000287731 -0.000413835 0.000214655 -0.000476381 0.000920241 -0.002415807 0.003017216 -0.005428093 -0.000998554 -0.006350374 -0.000363961 -0.002047692 0.002383840 0.005332494 -0.003016119 -0.003828273 0.004435876 -0.003187981 0.005523665 -0.000765130 0.001135553 -0.002858224 -0.005489583 0.067097023 0.012123028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.935357550647 -902.935384121061 -0.000026570414 -902.935382898829 0.000001222232 -902.935384346861 -0.000001448032 -902.935384373792 -0.000000026932 -902.935384379170 -0.000000005377 -902.935384379710 -0.000000000540 -902.935384379752 -0.000000000042 -902.935384379779 -0.000000000027 -902.935384380 9 8.985575932233e+02 -4.978107010412e+03 1.741411598495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805879 -18.804182 -18.762571 -18.761470 -14.003448 -10.029727 -10.028113 -9.953312 -9.952526 -9.948890 -9.919503 -9.918561 -9.910026 -9.900036 -9.899629 -9.898596 -9.897735 -9.885869 -9.885503 -1.008767 -1.006358 -0.930995 -0.929283 -0.877913 -0.740752 -0.729118 -0.722512 -0.678682 -0.664036 -0.634160 -0.593967 -0.583188 -0.552904 -0.546550 -0.528410 -0.526875 -0.501827 -0.488568 -0.473186 -0.458067 -0.440850 -0.429480 -0.424146 -0.416954 -0.408677 -0.405561 -0.402579 -0.399618 -0.385003 -0.376679 -0.368402 -0.364226 -0.352826 -0.349275 -0.336474 -0.335459 -0.332684 -0.330068 -0.323295 -0.312011 -0.307614 -0.302904 -0.300894 -0.295759 -0.291252 -0.287333 -0.285764 -0.282624 -0.280159 -0.253975 -0.253174 -0.232968 -0.227547 -0.187858 -0.051325 -0.045200 0.040863 0.050840 0.069793 0.077515 0.082270 0.084881 0.090963 0.092892 0.096132 0.106765 0.111775 0.121989 0.126181 0.131556 0.133212 0.138442 0.141362 0.146719 0.154530 0.155346 0.160186 0.162991 0.168374 0.171795 0.173671 0.176361 0.177658 0.179226 0.184693 0.189528 0.194294 0.195584 0.201882 0.211270 0.217626 0.225320 0.227238 0.230075 0.232514 0.235530 0.246336 0.255156 0.258129 0.262270 0.265709 0.271027 0.273362 0.280310 0.285486 0.289991 0.300535 0.304382 0.305778 0.311271 0.314939 0.319815 0.327019 0.336845 0.345348 0.349652 0.352665 0.360332 0.365629 0.384725 0.391145 0.401860 0.405799 0.409071 0.416056 0.418329 0.423222 0.441019 0.451723 0.462408 0.464944 0.469512 0.478177 0.483367 0.492356 0.516039 0.525987 0.535724 0.541822 0.553330 0.574290 0.597710 0.613782 0.638492 0.669946 0.683823 0.698461 0.727069 0.790341 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13240 0.85927 0.95040 0.90377 1.23220 0.99111 1.19218 0.43163 0.17819 0.38225 1.13241 0.85926 0.95146 0.90168 1.21999 1.01285 1.18071 0.44111 0.19469 0.35828 1.13253 0.85916 0.97550 0.85856 1.02958 1.29434 1.05365 0.34325 0.41970 0.27368 1.13252 0.85917 0.97295 0.86171 1.05749 1.26694 1.05583 0.39204 0.43808 0.22856 1.15988 0.83023 0.87556 0.85861 0.93372 0.93103 1.01824 0.13088 0.17215 0.22764 1.17430 0.81427 0.74923 0.60969 0.95066 0.84994 0.84243 0.22182 0.08118 0.13850 1.17431 0.81430 0.75234 0.59178 0.94049 0.88059 0.81971 0.20529 0.09865 0.11545 1.17435 0.81396 0.73275 0.62266 0.80704 0.85721 0.93756 0.00560 0.07156 0.16284 1.17419 0.81411 0.72290 0.67996 0.94117 0.85916 0.90585 0.23629 0.09875 0.14316 1.17466 0.81385 0.80797 0.24199 0.74497 0.89114 0.79110 0.15101 0.05455 0.08702 1.17468 0.81396 0.80793 0.25033 0.73039 0.85951 0.83400 0.15262 0.05822 0.06084 1.17445 0.81411 0.74923 0.62814 0.93684 0.66550 0.97057 0.14034 0.04212 0.17542 1.17429 0.81426 0.72794 0.60211 0.87459 0.87461 0.91714 0.10321 0.08769 0.17285 1.17445 0.81412 0.74883 0.62758 0.89370 0.71824 0.96175 0.08735 0.08323 0.19364 1.17429 0.81427 0.72799 0.60271 0.84862 0.88769 0.93007 0.04561 0.12899 0.19005 1.17430 0.81431 0.72357 0.61344 0.88232 0.85584 0.91342 0.10672 0.09322 0.17062 1.17430 0.81431 0.72362 0.61287 0.86423 0.86983 0.91738 0.06589 0.12737 0.17651 1.17426 0.81437 0.72507 0.68587 0.87585 0.91435 0.91025 0.15613 0.21770 0.21373 1.17426 0.81437 0.72506 0.68594 0.86122 0.91987 0.91926 0.12986 0.22780 0.22984 0.50963 0.23536 0.51517 0.24950 0.51531 0.24911 0.51193 0.26089 0.50402 0.25126 0.50213 0.21833 0.49908 0.21778 0.50989 0.26077 0.51562 0.26296 0.51176 0.28484 0.51174 0.26023 0.51014 0.26487 0.51545 0.26281 0.51177 0.26243 0.51159 0.28213 0.51384 0.29299 0.51319 0.28344 0.51330 0.28539 0.51382 0.29263 0.51063 0.27827 0.51110 0.27016 0.51051 0.27392 0.51056 0.27756 0.51113 0.27058 0.51053 0.27450 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 39 40 41 42 43 44 O O O O N 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 H H H -0.253409 -0.252460 -0.239941 -0.265289 -0.137934 -0.432017 -0.392898 -0.185528 -0.575547 0.241732 0.257533 -0.296715 -0.348675 -0.302885 -0.350279 -0.347754 -0.346305 -0.687580 -0.687478 0.255014 0.235331 0.235579 0.227183 0.244726 0.279543 0.283138 0.229332 0.221415 0.203401 0.228031 0.224989 0.221746 0.225800 0.206272 0.193165 0.203367 0.201309 0.193551 0.211094 0.218737 0.215567 0.211883 0.218288 0.214970 0.00000 -2.38494428e-01 8.27359752e-03 -5.40504125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6062 0.0210 -1.3738 1.5018 -112.7665 -91.2638 -121.4582 -5.2141 -3.3089 7.7736 -4.2703 17.2324 -12.9620 -5.2141 -3.3089 7.7736 135.4449 35.4936 -8.7012 29.5307 32.2605 -5.1617 46.9504 18.3662 0.4339 -5.9733 -3003.4369 -9275.8932 -685.5727 946.0615 164.4570 806.2342 -394.1761 209.4433 -463.7414 -2105.6093 -619.2980 -1809.3087 -149.0878 43.6479 313.7015 0 -902.9353844 5.186E-9 1.328E-5 -3.1748818,12.8118445,-9.6369627,-3.8765612,-2.4600806,5.7794538 C01 [X(C14H25N1O4)] -0.2384944 0.0082736 -0.5405041 @ -0.000006208 -0.000012205 0.000015964 -0.000016535 0.000032647 0.000007789 -0.000005290 -0.000001132 -0.000000153 -0.000003012 0.000006443 0.000006626 -0.000001370 -0.000015898 0.000068803 -0.000007599 -0.000009460 -0.000060740 -0.000026837 0.000023803 -0.000044998 0.000028438 0.000002442 -0.000004576 -0.000022570 0.000016127 -0.000002332 0.000000668 0.000004141 -0.000020311 0.000028857 -0.000038414 -0.000014980 -0.000004205 0.000006908 -0.000004240 -0.000010449 -0.000000810 -0.000005900 0.000006630 -0.000020948 0.000002561 -0.000006359 -0.000008592 0.000004194 0.000015184 0.000012417 0.000012822 0.000007870 0.000000802 -0.000000480 -0.000011305 -0.000019508 -0.000008414 -0.000009209 0.000003428 0.000007570 0.000005149 0.000019743 0.000018068 -0.000000787 -0.000001191 0.000006122 0.000000742 -0.000000275 0.000007778 0.000015722 -0.000014938 0.000001619 -0.000010932 -0.000003148 -0.000005682 0.000008800 0.000003960 -0.000001137 0.000004437 -0.000000391 0.000002082 0.000001510 -0.000005205 -0.000003930 0.000002405 -0.000001397 -0.000009353 -0.000003417 -0.000004644 -0.000001614 0.000003012 0.000000293 -0.000002510 -0.000000915 0.000001530 0.000003950 0.000000698 0.000002034 0.000004484 0.000003301 0.000003729 0.000005861 0.000002981 0.000000139 0.000001394 -0.000003109 -0.000001963 -0.000005943 0.000002407 -0.000000379 -0.000005938 -0.000000909 0.000001627 0.000005869 -0.000000054 -0.000001532 0.000007400 0.000000014 0.000004493 -0.000001014 -0.000000884 0.000009819 0.000000315 0.000002654 0.000005101 -0.000003113 0.000004934 0.000003004 0.000002020 0.000003796 -0.000003288 0.000004543 0.000001749 0.000000685 0.000009527 246.15409999999986 AuxInfo=1/0/N:19,18,17,16,15,13,6,7,14,12,9,8,11,10,5,4,3,2,1/E:(7,8)/CRV:13.3,14.3,16.1,17.1/rA:44OOO1O1NCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s8;s1s3s8;s2s4s9;s1;s12;s2;s14;s13;s15;s16;s17;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000265386 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:19,18,17,16,15,13,6,7,14,12,9,8,11,10,5,4,3,2,1/E:(7,8)/CRV:13.3,14.3,16.1,17.1/rA:44OOO1O1NCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s8;s1s3s8;s2s4s9;s1;s12;s2;s14;s13;s15;s16;s17;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2597.inp" -scrdir="/scratch/" chk=000265386-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 000265386 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 16 16 16 16 14 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000203 0.000057 0.069792 0.026120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.154684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.2023958415 240 556 240 74 74 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 44 44 44 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 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,18,17,16,15,13,6,7,14,12,9,8,11,10,5,4,3,2,1/E:(7,8)/CRV:13.3,14.3,16.1,17.1/rA:44OOO1O1NCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s8;s1s3s8;s2s4s9;s1;s12;s2;s14;s13;s15;s16;s17;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.090110 0.000000 2.328062 5.044471 0.000000 5.092055 2.331769 4.877746 0.000000 2.857002 4.370243 3.501285 3.612363 0.000000 4.055719 4.471302 4.902003 3.348094 1.521552 0.000000 3.030428 5.570191 4.501988 4.300365 1.509451 1.518094 0.000000 2.409876 3.753078 2.487269 2.907713 1.499324 2.548067 2.556162 0.000000 3.753109 2.387689 2.835030 2.479855 2.477866 3.268013 3.819404 1.538746 0.000000 1.389484 4.886716 1.253203 4.258723 2.477661 3.826981 3.300657 1.537177 2.523102 0.000000 4.897316 1.392530 4.217082 1.256276 3.310520 3.439017 4.390392 2.548313 1.517446 3.814265 0.000000 1.497898 7.335724 2.764595 6.470462 4.262089 5.512956 4.379988 3.806736 4.979069 2.456277 6.215572 0.000000 2.496347 7.822454 3.350919 6.795128 5.317880 6.447457 5.393570 4.536604 5.611194 3.241187 6.678466 1.533962 0.000000 7.354267 1.496552 6.437920 2.770612 5.561963 5.338028 6.579299 5.000767 3.784774 6.223802 2.460673 8.642304 9.021753 0.000000 7.874796 2.499782 6.801516 3.363646 6.545111 6.443200 7.533605 5.692124 4.502769 6.730589 3.240732 9.051815 9.185712 1.534214 0.000000 3.873274 9.249817 4.518527 8.323819 6.720888 7.897661 6.759199 6.016240 7.031846 4.628951 8.160557 2.548936 1.547448 10.476760 10.587516 0.000000 9.311565 3.874303 8.334992 4.532948 7.877986 7.579612 8.759004 7.113871 5.986278 8.218291 4.631457 10.518460 10.604936 2.548358 1.547325 12.014090 0.000000 5.062182 9.991233 5.539115 8.967928 7.876178 8.962967 7.893854 7.001662 7.932979 5.708062 8.910666 3.927824 2.566931 11.108620 11.021227 1.543898 12.375273 0.000000 10.075561 5.065777 9.007245 5.554423 8.987578 8.788909 9.849968 8.049193 6.966259 8.997043 5.707829 11.172337 11.062434 3.927791 2.567172 12.395735 1.543994 12.577256 0.000000 4.438032 4.082246 5.179726 2.539333 2.252020 1.096730 2.245973 2.694261 3.247484 4.125417 2.978626 5.932308 6.645744 4.733137 5.736546 8.156869 6.784920 9.072347 7.954641 0.000000 4.943111 4.746396 5.658406 4.003212 2.212426 1.094477 2.274894 3.427224 3.872638 4.671022 3.972908 6.348693 7.397231 5.534642 6.808491 8.806784 7.862473 9.939251 9.182058 1.853740 0.000000 3.449770 6.451022 5.055426 5.348597 2.202123 2.276657 1.094171 3.440166 4.666407 3.919649 5.354182 4.579029 5.759976 7.496827 8.526157 6.982523 9.752445 8.226147 10.884595 3.172971 2.622779 0.000000 2.758995 5.927887 4.541034 4.318227 2.243163 2.248240 1.096570 2.714691 4.137893 3.287962 4.621135 4.066531 4.837697 6.866530 7.643316 6.225662 8.847168 7.233023 9.817266 2.534010 3.173319 1.846378 0.000000 2.666194 3.969888 3.138995 2.467917 2.178914 2.686607 2.683486 1.117265 2.176454 2.148177 2.601457 4.070728 4.503304 4.985132 5.515609 6.045452 6.848541 6.854799 7.697005 2.442501 3.720151 3.716830 2.444989 0.000000 4.214935 2.545994 3.208832 3.249225 2.518983 3.358227 4.006129 2.173912 1.103712 3.011828 2.156172 5.381349 6.227256 4.006683 4.952281 7.573584 6.397911 8.601731 7.493780 3.595983 3.678182 4.670002 4.576456 3.055255 0.000000 3.906976 2.718494 2.378474 3.105632 3.373513 4.321307 4.687756 2.181885 1.106589 2.547456 2.141415 4.894273 5.341824 4.098668 4.498399 6.673648 6.040672 7.476288 6.831632 4.271870 4.962653 5.510390 4.881469 2.722892 1.763776 0.000000 2.125771 7.334077 2.441772 6.816669 4.509231 5.913064 4.908841 4.056811 4.984224 2.574482 6.361968 1.104770 2.191231 8.722840 9.149416 2.837679 10.661944 4.268268 11.324645 6.414298 6.651454 5.050355 4.802576 4.556368 5.226880 4.772138 0.000000 2.059583 8.111504 3.753590 7.131972 4.576460 5.709944 4.387314 4.440159 5.742494 3.275216 6.950101 1.102637 2.197441 9.405254 9.908566 2.830677 11.352529 4.263668 12.065360 6.228127 6.480737 4.353145 4.066740 4.678537 6.066370 5.802344 1.811709 0.000000 2.697653 7.970835 4.011943 6.638738 5.382482 6.299769 5.208395 4.638822 5.843500 3.613435 6.728054 2.167833 1.107524 9.060843 9.204719 2.184967 10.551039 2.800985 10.993962 6.389744 7.304235 5.626448 4.463532 4.358551 6.562625 5.700994 3.096355 2.533771 0.000000 2.757920 7.212745 2.856334 6.331031 5.338134 6.496364 5.659315 4.297889 5.131602 3.018320 6.151967 2.165911 1.106262 8.385845 8.422393 2.183321 9.843985 2.806088 10.218087 6.588108 7.466040 6.179325 5.147692 4.254161 5.821706 4.686303 2.510650 3.098720 1.784818 0.000000 7.363114 2.125941 6.791230 2.447823 5.409931 4.898686 6.217565 5.006771 4.049715 6.376412 2.586292 8.737495 9.134476 1.105184 2.189924 10.639096 2.835439 11.279269 4.265020 4.165026 5.068126 7.142607 6.469950 4.841287 4.335834 4.576566 8.938403 9.414167 9.053607 8.590644 0.000000 8.109852 2.057485 7.078718 3.758218 6.139175 5.912560 7.226111 5.731923 4.422037 6.934449 3.281586 9.385085 9.861612 1.102677 2.196085 11.293431 2.825899 11.987028 4.260755 5.428152 5.928764 8.061546 7.637176 5.863271 4.389344 4.732866 9.377372 10.135603 9.967889 9.230085 1.812008 0.000000 7.293875 2.766177 6.369286 2.873718 6.248353 6.171193 7.122883 5.255494 4.267623 6.238281 3.019201 8.444809 8.448805 2.167176 1.106411 9.852582 2.182753 10.199520 2.804009 5.385565 6.695888 8.166681 7.084933 4.903659 4.940603 4.222181 8.636571 9.304674 8.389371 7.683200 2.509469 3.098717 0.000000 8.011270 2.700277 6.639271 4.021712 6.865275 6.983738 7.993275 5.919285 4.594301 6.772664 3.607014 9.075546 9.188375 2.167704 1.107327 10.513637 2.185200 10.932684 2.803450 6.392219 7.355516 8.958080 8.135448 5.880677 4.967557 4.357889 9.054033 9.997559 9.326360 8.349122 3.095292 2.533548 1.784740 0.000000 4.144235 9.911937 5.196485 8.886420 6.960793 8.078114 6.802481 6.468324 7.623332 5.133521 8.769087 2.775707 2.184551 11.152550 11.363498 1.109188 12.787384 2.181135 13.239585 8.417298 8.945256 6.873453 6.263459 6.504606 8.106533 7.391509 3.171775 2.603445 2.540072 3.098100 11.242547 11.962870 10.632547 11.350311 0.000000 4.186374 9.313933 4.372335 8.656426 6.929515 8.233286 7.154839 6.229724 7.094476 4.736974 8.335004 2.780456 2.182860 10.610639 10.737275 1.108754 12.207276 2.180095 12.598275 8.567810 9.079943 7.335717 6.766989 6.433456 7.523625 6.642690 2.615993 3.162325 3.098431 2.530382 10.871486 11.355765 10.081068 10.560649 1.777198 0.000000 9.384498 4.186307 8.671670 4.387713 7.828221 7.328202 8.549203 7.176803 6.208610 8.397051 4.743249 10.664910 10.769092 2.778346 2.182978 12.225208 1.108848 12.596620 2.180075 6.450506 7.587147 9.541811 8.603898 6.803847 6.656544 6.425754 10.905985 11.429230 10.612879 10.084819 2.611682 3.154622 2.531391 3.098695 12.936838 12.503296 0.000000 9.952840 4.143229 8.874785 5.209503 8.327342 8.020703 9.284017 7.675976 6.438342 8.802620 5.136656 11.172496 11.360596 2.776299 2.184338 12.766641 1.109159 13.200335 2.181071 7.307570 8.170818 10.224450 9.484891 7.537488 6.677445 6.518419 11.241834 12.000893 11.369178 10.603700 3.172634 2.599312 3.097680 2.538869 13.534987 12.896521 1.777239 0.000000 5.206835 10.151448 6.001126 8.894892 7.964875 8.903124 7.812862 7.113315 8.142877 5.970032 8.992438 4.252497 2.832536 11.183892 11.078039 2.198653 12.369551 1.106108 12.554355 8.932682 9.915909 8.175664 7.032424 6.806135 8.891033 7.778644 4.828649 4.479408 2.613782 3.172416 11.258393 12.118190 10.190719 11.088259 2.547157 3.107128 12.504737 13.248702 0.000000 6.000666 11.016684 6.431477 10.055287 8.841559 9.963680 8.845728 8.018457 8.937585 6.670945 9.962739 4.743980 3.531366 12.158525 12.061554 2.201140 13.422218 1.105207 13.594896 10.119372 10.915626 9.101802 8.209730 7.922310 9.557265 8.453440 4.963389 4.955003 3.817411 3.820138 12.354781 13.017804 11.252526 11.932470 2.526041 2.525247 13.668834 14.237208 1.787131 0.000000 5.239332 9.565104 5.298623 8.663995 7.936175 9.043857 8.121836 6.895132 7.646769 5.629835 8.567228 4.253940 2.830403 10.640795 10.431826 2.197195 11.766426 1.105926 11.873650 9.074749 10.037004 8.568373 7.485725 6.737466 8.359191 7.066661 4.479357 4.825507 3.161553 2.617608 10.886012 11.516011 9.611639 10.274677 3.106926 2.543696 12.054044 12.592828 1.786194 1.786974 0.000000 10.223641 5.209266 8.927627 6.012707 9.265698 9.232301 10.246253 8.253308 7.068932 9.070661 5.964488 11.232247 11.102223 4.252139 2.830773 12.369569 2.198316 12.533012 1.106158 8.477208 9.634455 11.267328 10.243788 8.001926 7.548032 6.783000 11.289543 12.179461 11.131905 10.194589 4.825534 4.478311 3.166844 2.614331 13.265859 12.486025 3.106913 2.547848 12.595127 13.513470 11.767691 0.000000 11.104522 6.003307 10.094068 6.448517 9.928947 9.626891 10.740005 9.051132 7.985805 10.049344 6.672958 12.227266 12.111044 4.743942 3.531758 13.451781 2.201612 13.606482 1.105211 8.759183 9.968243 11.769573 10.707715 8.669695 8.483790 7.902178 12.402857 13.102088 12.004376 11.278872 4.961014 4.950642 3.819362 3.818767 14.286237 13.677414 2.526707 2.525268 13.548662 14.626305 12.902904 1.787323 0.000000 9.672678 5.245775 8.729696 5.315151 8.820012 8.635796 9.584230 7.792306 6.862687 8.680005 5.630165 10.729771 10.498585 4.254056 2.831989 11.812930 2.197287 11.898517 1.105968 7.748017 9.142843 10.650566 9.432276 7.314986 7.532239 6.697927 10.958440 11.618238 10.359608 9.656886 4.474505 4.823111 2.616756 3.166829 12.657396 12.083336 2.542694 3.106871 11.812144 12.916631 11.192936 1.786137 1.787084 0.000000 C14H25NO4 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 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,18,17,16,15,13,6,7,14,12,9,8,11,10,5,4,3,2,1/E:(7,8)/CRV:13.3,14.3,16.1,17.1/rA:44OOO1O1NCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s8;s1s3s8;s2s4s9;s1;s12;s2;s14;s13;s15;s16;s17;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5087243 0.1246780 0.1073083 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= 13530 NPrTT= 67635 LenC2= 10813 LenP2D= 33035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.06D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -902.473718076369 -902.617194028276 -0.143475951907 -902.694855372585 -0.077661344309 -902.085705969201 0.609149403384 -902.888188073664 -0.802482104464 -902.933491705578 -0.045303631913 -902.935147708130 -0.001656002552 -902.935245119092 -0.000097410962 -902.935286408656 -0.000041289565 -902.935292435823 -0.000006027166 -902.935346483360 -0.000054047538 -902.935346648536 -0.000000165176 -902.935346735862 -0.000000087325 -902.935346805696 -0.000000069834 -902.935346810928 -0.000000005233 -902.935346811328 -0.000000000399 -902.935346811365 -0.000000000038 -902.935346811357 0.000000000009 -902.935346811 18 8.985577161323e+02 -4.978107101163e+03 1.741411642378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209222. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.77D+02 4.04D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.10D+02 3.56D+00. 132 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.30D-01 4.92D-02. 132 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 8.09D-05 6.36D-04. 63 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 4.62D-09 4.82D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.63D-13 3.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 594 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.363 -0.037 161.800 -4.378 -6.795 141.731 283.595 2.901 241.443 -14.960 -26.336 283.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2930S Mon Mar 5 07:11:09 2018 -18.80588 -18.80418 -18.76257 -18.76148 -14.00344 -10.02973 -10.02811 -9.95331 -9.95253 -9.94889 -9.91950 -9.91856 -9.91002 -9.90004 -9.89963 -9.89860 -9.89774 -9.88587 -9.88550 -1.00876 -1.00636 -0.93099 -0.92928 -0.87791 -0.74075 -0.72912 -0.72251 -0.67868 -0.66404 -0.63416 -0.59397 -0.58319 -0.55290 -0.54655 -0.52841 -0.52688 -0.50183 -0.48857 -0.47318 -0.45807 -0.44085 -0.42948 -0.42415 -0.41695 -0.40867 -0.40556 -0.40258 -0.39962 -0.38500 -0.37668 -0.36840 -0.36422 -0.35283 -0.34928 -0.33648 -0.33546 -0.33268 -0.33007 -0.32330 -0.31201 -0.30762 -0.30290 -0.30090 -0.29576 -0.29125 -0.28733 -0.28577 -0.28262 -0.28016 -0.25397 -0.25317 -0.23297 -0.22755 -0.18785 -0.05132 -0.04521 0.04086 0.05084 0.06979 0.07752 0.08227 0.08488 0.09096 0.09289 0.09613 0.10677 0.11177 0.12200 0.12617 0.13156 0.13321 0.13844 0.14136 0.14672 0.15453 0.15535 0.16019 0.16299 0.16837 0.17179 0.17367 0.17636 0.17766 0.17922 0.18469 0.18953 0.19430 0.19558 0.20188 0.21127 0.21764 0.22531 0.22724 0.23007 0.23251 0.23553 0.24633 0.25515 0.25812 0.26227 0.26571 0.27103 0.27336 0.28032 0.28548 0.29000 0.30053 0.30437 0.30578 0.31127 0.31495 0.31981 0.32702 0.33684 0.34534 0.34965 0.35268 0.36033 0.36563 0.38472 0.39115 0.40185 0.40578 0.40907 0.41606 0.41833 0.42321 0.44101 0.45173 0.46242 0.46495 0.46950 0.47818 0.48338 0.49235 0.51603 0.52599 0.53573 0.54181 0.55333 0.57427 0.59770 0.61379 0.63850 0.66995 0.68380 0.69846 0.72708 0.79033 0.80865 0.81861 0.82329 0.83667 0.84524 0.85010 0.85860 0.86607 0.88649 0.89935 0.90234 0.92079 0.93993 0.94738 0.96235 0.97227 0.97432 0.98133 0.99076 1.00495 1.01470 1.02038 1.02371 1.02491 1.04398 1.07934 1.08003 1.09753 1.10549 1.11617 1.13224 1.14174 1.14628 1.14896 1.15987 1.16217 1.19056 1.20362 1.22008 1.23904 1.25974 1.27193 1.29096 1.36079 1.39727 1.40512 1.44428 1.50841 1.68162 1.70384 1.74231 1.76721 22.36974 22.44065 22.47717 22.48092 22.49369 22.56888 22.56973 22.60117 22.63027 22.63247 22.63839 22.65720 22.65768 22.67330 31.51850 41.51387 41.51925 41.54544 41.55719 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 39 40 41 42 43 44 O O O O N 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 H H H -0.253390 -0.252445 -0.239971 -0.265264 -0.137890 -0.432023 -0.392950 -0.185520 -0.575615 0.241806 0.257564 -0.296758 -0.348724 -0.302925 -0.350261 -0.347762 -0.346332 -0.687526 -0.687398 0.255037 0.235319 0.235593 0.227172 0.244723 0.279564 0.283129 0.229351 0.221415 0.203412 0.228051 0.224999 0.221754 0.225772 0.206262 0.193170 0.203367 0.201308 0.193552 0.211080 0.218714 0.215552 0.211861 0.218270 0.214955 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 18 19 O O O O N C C C C C C C C C C C C C C -0.253390 -0.252445 -0.239971 -0.265264 -0.137890 0.058333 0.069816 0.059203 -0.012922 0.241806 0.257564 0.154008 0.082739 0.143828 0.081774 0.048775 0.048529 -0.042180 -0.042311 0.00000 -1.25384437e-02 -1.83678473e-01 -5.61532666e-01 2.14362554e+02 -3.71062865e-02 1.61800094e+02 -4.37819391e+00 -6.79505710e+00 1.41731255e+02 -14.6216 -5.9083 -3.3963 -0.0008 0.0002 0.0006 11.3000 14.8100 21.5810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1280 13.9452 20.8914 32.2455 45.5823 47.9812 58.8060 71.4647 75.7931 89.3155 100.2011 109.8733 126.6106 138.4057 188.8625 196.8083 209.4961 225.6943 229.3952 237.6598 269.2994 292.0855 306.6436 323.4650 355.2279 398.5203 405.1530 440.1803 467.3944 547.7385 550.6616 603.9310 653.9531 690.1824 743.5217 744.5983 751.1050 788.1847 800.4571 803.7823 817.7827 825.1866 876.5375 898.8543 900.8133 920.4753 929.3529 933.6627 948.4446 952.2025 983.4045 1014.4063 1031.5028 1032.6918 1065.8713 1075.4825 1075.6677 1080.4799 1102.4957 1112.6196 1114.7641 1122.1512 1139.3633 1145.3656 1151.5899 1164.9368 1165.5683 1211.9707 1226.4798 1227.3782 1250.3065 1261.4398 1270.1075 1272.9299 1288.1108 1289.4062 1289.8782 1292.2379 1319.6686 1342.4716 1347.4776 1356.7529 1369.5646 1373.8053 1390.8597 1392.4143 1431.8228 1452.8522 1453.8457 1457.6823 1470.6729 1471.7215 1471.9708 1476.8287 1477.4048 1477.5833 1478.4353 1488.5557 1489.9232 1626.6201 1630.4307 2899.7467 2968.9040 2969.5127 2976.1132 2976.7435 2992.5355 2992.7036 3013.5420 3013.8461 3014.5948 3021.4646 3024.4640 3052.9618 3053.1141 3073.0850 3073.8676 3074.6956 3075.9374 3076.5427 3076.6117 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