Gaussian 09 GINC-KIMIK2028 CBGUSER 000248423 EM64L-G09RevD.01 27-Jan-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 209.10026099999993 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:14.1,15.4/rA:35P4O1NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20146.inp" -scrdir="/scratch/" chk=000248423.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 000248423 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 31 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 2 3 4 5 6 7 8 9 10 25 7 16 17 18 19 9 20 21 22 23 11 12 24 13 26 27 14 28 29 15 30 31 15 32 33 34 35 1.4936 1.7664 1.7722 1.7441 1.4954 1.4952 1.4955 1.4964 1.4934 1.0373 1.5131 1.0957 1.0962 1.0959 1.0953 1.5128 1.0959 1.0954 1.0977 1.0956 1.5478 1.5452 1.1226 1.5331 1.1062 1.1056 1.5335 1.1094 1.1052 1.535 1.1062 1.107 1.5349 1.1073 1.1063 1.1056 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 1 10 3 3 7 7 16 3 3 6 6 18 4 4 9 9 20 4 4 8 8 22 5 5 5 11 11 12 10 10 10 13 13 26 10 10 10 14 14 28 11 11 11 15 15 30 12 12 12 15 15 32 13 13 13 14 14 34 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 6 7 8 9 10 25 25 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 11 12 24 12 24 24 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 114.0145 114.3239 112.7369 103.3761 106.35 105.1069 118.3648 121.6758 119.8948 117.1792 118.9137 115.3051 112.3114 121.8268 114.6763 121.2401 120.3018 110.6699 114.4363 121.9849 120.1878 121.1049 110.8764 114.5375 121.8937 120.1829 120.91 110.9901 121.5606 114.8305 120.9814 120.2898 110.9145 106.9682 112.4756 109.4869 110.4593 108.4421 108.9212 110.6294 110.1733 109.6939 110.0056 110.4449 105.786 110.6191 110.2724 110.3432 109.6619 109.9632 105.8744 111.2564 109.7427 109.943 109.9494 109.8202 105.9937 111.5828 109.7317 109.6524 109.8411 109.9302 105.9461 111.1735 109.9953 109.7343 109.9831 109.7334 106.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 25 25 25 16 16 17 17 20 20 21 21 5 5 5 12 12 12 24 24 24 5 5 5 11 11 11 24 24 24 10 10 10 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 8 9 10 25 10 25 10 25 16 17 18 19 20 21 22 23 11 12 24 11 12 24 18 19 18 19 22 23 22 23 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 15 32 33 15 32 33 15 32 33 14 34 35 14 34 35 14 34 35 13 34 35 13 34 35 13 34 35 30.7746 102.1996 -93.9368 -22.5118 155.6408 -132.9343 88.0718 17.854 -147.418 142.3642 -36.0779 -106.2957 167.5893 29.7824 41.942 -95.8649 -67.2611 154.932 2.3553 -135.578 140.9159 2.7363 141.7156 3.3092 0.8901 -137.3411 149.6146 -88.9373 32.304 -71.4053 50.0429 171.2841 -146.6103 -0.2557 -0.238 146.1166 -146.6872 -0.2876 -0.4639 145.9356 179.7397 57.8858 -58.1756 57.0265 -64.8273 179.1113 -62.2645 175.8817 59.8202 -176.0771 62.4422 -54.1693 -56.6417 -178.1225 65.2661 62.3588 -59.1219 -175.7334 -56.5094 -178.4185 65.3732 65.4429 -56.4662 -172.6745 -178.1528 59.9382 -56.2702 55.9771 -66.0053 178.0176 177.8176 55.8351 -60.1419 -66.1537 171.8639 55.8868 55.5121 177.5809 -66.0641 177.301 -60.6302 55.7248 -66.4419 55.627 171.982 -55.3172 -177.3931 66.2595 66.6021 -55.4738 -171.8212 -177.1975 60.7266 -55.6208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 8410 LenP2D= 27052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.61D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00137 0.00209 0.00462 0.00495 0.00582 0.00668 0.01127 0.01828 0.01882 0.02210 0.02486 0.03449 0.03543 0.03633 0.03752 0.03896 0.03961 0.03999 0.04145 0.04181 0.04289 0.04641 0.04768 0.04791 0.04823 0.04971 0.05373 0.05510 0.05641 0.05964 0.06527 0.07999 0.08033 0.08069 0.08110 0.08124 0.08154 0.08260 0.08332 0.08571 0.09686 0.10774 0.11629 0.12032 0.12062 0.12181 0.12270 0.12791 0.14145 0.14279 0.15755 0.15878 0.16122 0.16257 0.16503 0.17284 0.17488 0.18021 0.18892 0.21177 0.22195 0.26799 0.26958 0.27144 0.27657 0.27766 0.28006 0.28114 0.28672 0.28907 0.29677 0.29757 0.30445 0.30777 0.31608 0.31977 0.32386 0.32739 0.32901 0.32927 0.32945 0.33007 0.33017 0.33035 0.33075 0.33152 0.33287 0.33942 0.34010 0.34122 0.34139 0.34158 0.34207 0.34222 0.34231 0.34861 0.42161 0.56163 RFO step: Lambda=-1.97047683D-08. 1 2 3 0.00221629 0.00000222 0.00000000 0.00000141 0.00000009 0.00000009 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 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 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 3.04539 3.39501 3.38759 3.23556 2.86763 2.86631 2.86434 2.86642 2.79711 1.93069 2.86687 2.07422 2.06729 2.06748 2.07394 2.86769 2.06717 2.07398 2.07418 2.06721 2.92749 2.93020 2.09260 2.92515 2.10027 2.09014 2.92454 2.08978 2.09936 2.92472 2.09254 2.09702 2.92476 2.09710 2.09234 2.09255 2.09771 2.03434 2.04338 1.98233 1.73296 1.83170 1.80537 2.03214 2.06023 2.03258 2.05413 2.18539 2.02929 2.06045 2.05450 1.99193 2.03792 2.09650 2.02789 1.99049 2.06500 2.09975 2.03532 2.02250 1.99044 2.05774 2.09680 2.03991 2.02525 2.05986 1.99310 2.03301 2.09986 2.02581 1.92871 1.95372 1.85940 1.93572 1.89273 1.89058 1.94427 1.89961 1.90559 1.90733 1.93499 1.87025 1.94367 1.89743 1.90012 1.93396 1.91152 1.87556 1.94657 1.91707 1.90425 1.92620 1.90504 1.86265 1.94403 1.90383 1.91938 1.90536 1.92653 1.86273 1.93798 1.92263 1.90563 1.92505 1.90595 1.86500 -0.50125 0.69281 -2.71235 -1.51829 1.70848 2.90254 0.62232 -0.57106 2.82724 1.63387 -1.57222 -2.76559 3.11924 0.11691 0.87782 -2.12451 -0.93083 2.35002 0.03700 -2.43097 2.47278 0.00192 2.43703 -0.02861 0.00282 -2.47053 2.30029 -1.81598 0.24764 -0.98282 1.18409 -3.03548 -2.61701 -0.01405 -0.00293 2.60004 -2.60745 -0.00131 0.00518 2.61131 3.14011 1.03594 -1.00019 0.96290 -1.14126 3.10579 -1.11102 3.06800 1.03187 -3.12946 1.01812 -1.02011 -0.96647 -3.10207 1.14288 1.10875 -1.02686 -3.06508 -0.96525 -3.10650 1.14058 1.13438 -1.00687 -3.04297 -3.09118 1.05076 -0.98534 0.97086 -1.13349 3.11242 3.08526 0.98091 -1.05636 -1.13180 3.04703 1.00976 0.96145 3.09927 -1.14098 3.09747 -1.04791 0.99503 -1.14392 0.99389 3.03683 -0.96392 -3.10033 1.13833 1.13953 -0.99689 -3.04141 -3.10137 1.04540 -0.99913 0.00004 -0.00005 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 0.00008 -0.00012 0.00089 0.00085 0.00092 0.00025 0.00021 0.00028 -0.00002 -0.00002 -0.00006 -0.00006 -0.00015 -0.00031 0.00003 -0.00014 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00009 -0.00008 -0.00007 0.00017 0.00016 0.00018 0.00005 0.00004 0.00006 0.00011 0.00010 0.00012 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00004 -0.00008 -0.00006 -0.00007 -0.00005 -0.00003 -0.00004 0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00008 -0.00030 -0.00006 0.00003 -0.00016 -0.00002 0.00007 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00012 -0.00018 -0.00012 0.00010 0.00026 0.00014 0.00017 0.00003 -0.00024 -0.00022 0.00018 -0.00011 -0.00007 0.00007 0.00001 0.00007 -0.00004 -0.00008 0.00005 -0.00006 0.00003 0.00000 0.00000 -0.00007 0.00000 0.00001 0.00008 -0.00003 0.00003 0.00005 0.00000 -0.00010 0.00001 -0.00030 0.00015 0.00008 0.00001 0.00003 0.00004 0.00005 -0.00002 0.00005 -0.00003 -0.00001 -0.00005 0.00003 -0.00006 -0.00004 0.00002 0.00007 -0.00002 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00040 0.00052 0.00061 0.00074 0.00036 0.00049 0.00157 0.00178 0.00139 0.00160 0.00173 0.00194 0.00055 0.00061 0.00059 0.00065 0.00035 0.00042 -0.00009 -0.00007 -0.00021 -0.00021 0.00012 0.00027 -0.00021 -0.00034 0.00271 0.00261 0.00278 0.00264 0.00254 0.00272 0.00008 0.00016 -0.00003 0.00004 -0.00005 -0.00022 0.00008 -0.00009 -0.00015 -0.00013 -0.00009 -0.00014 -0.00011 -0.00007 -0.00021 -0.00019 -0.00014 0.00038 0.00038 0.00046 0.00011 0.00011 0.00019 0.00018 0.00018 0.00026 0.00008 0.00007 0.00012 0.00006 0.00006 0.00010 -0.00003 -0.00003 0.00001 -0.00003 -0.00007 -0.00003 -0.00007 -0.00012 -0.00007 -0.00005 -0.00009 -0.00005 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00006 -0.00003 -0.00004 -0.00002 -0.00004 -0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00002 3.04548 3.39471 3.38753 3.23560 2.86746 2.86629 2.86441 2.86644 2.79713 1.93070 2.86688 2.07423 2.06730 2.06748 2.07394 2.86764 2.06717 2.07397 2.07418 2.06722 2.92746 2.93023 2.09263 2.92514 2.10030 2.09015 2.92453 2.08978 2.09934 2.92470 2.09255 2.09702 2.92473 2.09711 2.09235 2.09255 2.09771 2.03422 2.04321 1.98221 1.73306 1.83196 1.80551 2.03231 2.06026 2.03234 2.05391 2.18557 2.02917 2.06038 2.05457 1.99194 2.03799 2.09646 2.02781 1.99054 2.06495 2.09978 2.03532 2.02250 1.99037 2.05774 2.09681 2.03999 2.02522 2.05989 1.99316 2.03301 2.09976 2.02582 1.92841 1.95386 1.85948 1.93574 1.89275 1.89062 1.94432 1.89959 1.90565 1.90729 1.93499 1.87020 1.94371 1.89737 1.90008 1.93397 1.91159 1.87554 1.94658 1.91703 1.90429 1.92621 1.90504 1.86262 1.94402 1.90386 1.91938 1.90539 1.92653 1.86268 1.93798 1.92262 1.90563 1.92508 1.90592 1.86499 -0.50085 0.69333 -2.71173 -1.51755 1.70884 2.90302 0.62389 -0.56928 2.82864 1.63547 -1.57049 -2.76366 3.11979 0.11752 0.87840 -2.12386 -0.93048 2.35044 0.03692 -2.43105 2.47257 0.00171 2.43715 -0.02835 0.00261 -2.47088 2.30300 -1.81337 0.25042 -0.98019 1.18663 -3.03276 -2.61693 -0.01389 -0.00296 2.60008 -2.60749 -0.00153 0.00526 2.61122 3.13995 1.03581 -1.00028 0.96277 -1.14138 3.10572 -1.11122 3.06782 1.03172 -3.12908 1.01850 -1.01964 -0.96636 -3.10196 1.14307 1.10892 -1.02668 -3.06483 -0.96518 -3.10643 1.14070 1.13444 -1.00681 -3.04287 -3.09121 1.05073 -0.98533 0.97083 -1.13356 3.11239 3.08519 0.98079 -1.05644 -1.13185 3.04694 1.00971 0.96145 3.09929 -1.14097 3.09743 -1.04790 0.99502 -1.14398 0.99386 3.03679 -0.96394 -3.10037 1.13830 1.13956 -0.99687 -3.04139 -3.10139 1.04537 -0.99915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.008192 0.002216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.804718e-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 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 2 3 4 5 6 7 8 9 10 25 7 16 17 18 19 9 20 21 22 23 11 12 24 13 26 27 14 28 29 15 30 31 15 32 33 34 35 1.6116 1.7966 1.7926 1.7122 1.5175 1.5168 1.5157 1.5168 1.4802 1.0217 1.5171 1.0976 1.094 1.0941 1.0975 1.5175 1.0939 1.0975 1.0976 1.0939 1.5492 1.5506 1.1074 1.5479 1.1114 1.1061 1.5476 1.1059 1.1109 1.5477 1.1073 1.1097 1.5477 1.1097 1.1072 1.1073 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 1 1 10 3 3 7 7 16 3 3 6 6 18 4 4 9 9 20 4 4 8 8 22 5 5 5 11 11 12 10 10 10 13 13 26 10 10 10 14 14 28 11 11 11 15 15 30 12 12 12 15 15 32 13 13 13 14 14 34 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 6 7 8 9 10 25 25 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 11 12 24 12 24 24 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 116.5593 117.0772 113.5792 99.2912 104.9489 103.4401 116.4332 118.0426 116.4582 117.6929 125.2138 116.2695 118.0552 117.714 114.1291 116.7641 120.1206 116.1896 114.0467 118.3159 120.3066 116.6151 115.8808 114.0436 117.8999 120.1379 116.8785 116.0382 118.0212 114.1964 116.483 120.3129 116.0702 110.5071 111.9396 106.5359 110.9087 108.4452 108.3221 111.3982 108.8396 109.1825 109.2817 110.867 107.1576 111.3641 108.715 108.8688 110.8075 109.5222 107.4617 111.5302 109.8398 109.1056 110.3629 109.1505 106.722 111.3845 109.0813 109.9725 109.1693 110.3822 106.7267 111.0378 110.1587 109.1846 110.2973 109.2028 106.8566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 25 25 25 16 16 17 17 20 20 21 21 5 5 5 12 12 12 24 24 24 5 5 5 11 11 11 24 24 24 10 10 10 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 8 9 10 25 10 25 10 25 16 17 18 19 20 21 22 23 11 12 24 11 12 24 18 19 18 19 22 23 22 23 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 15 32 33 15 32 33 15 32 33 14 34 35 14 34 35 14 34 35 13 34 35 13 34 35 13 34 -28.7195 39.6949 -155.406 -86.9916 97.8887 166.3031 35.6562 -32.7191 161.9891 93.6138 -90.0816 -158.4569 178.7193 6.6985 50.2952 -121.7257 -53.3328 134.6463 2.1201 -139.2846 141.6797 0.11 139.6315 -1.6395 0.1617 -141.551 131.7969 -104.0481 14.1885 -56.3117 67.8433 -173.9201 -149.9438 -0.805 -0.1677 148.9711 -149.3956 -0.0751 0.2966 149.6171 179.915 59.3551 -57.3068 55.1704 -65.3896 177.9485 -63.6565 175.7835 59.1216 -179.3048 58.334 -58.4478 -55.3746 -177.7357 65.4825 63.5265 -58.8346 -175.6164 -55.3049 -177.9894 65.3505 64.995 -57.6896 -174.3496 -177.1115 60.2039 -56.4561 55.626 -64.9443 178.3285 176.7724 56.2021 -60.5251 -64.8474 174.5822 57.8551 55.0873 177.5749 -65.3734 177.4717 -60.0406 57.0111 -65.5418 56.9458 173.9975 -55.2286 -177.6359 65.2213 65.29 -57.1173 -174.2601 -177.6956 59.8971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.10026099999993 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:14.1,15.4/rA:35P4O1NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493630 0.000000 1.766371 2.738322 0.000000 1.772204 2.748130 2.776536 0.000000 1.744065 2.699323 2.810030 2.791692 0.000000 2.804681 3.165951 1.495430 3.653683 4.165613 0.000000 2.851181 3.767729 1.495163 3.051028 4.071532 1.513106 0.000000 2.831797 3.637164 4.117205 1.495489 3.133811 5.124966 4.478875 0.000000 2.793325 3.099374 4.068519 1.496417 3.786127 4.670853 4.269561 1.512799 0.000000 2.791163 4.047998 3.172851 3.388258 1.493399 4.663890 4.201157 3.628349 4.616483 0.000000 4.024466 5.116713 4.696599 4.364734 2.444373 6.184928 5.689554 4.073780 5.327193 1.547765 0.000000 3.585826 4.726239 3.290107 4.538160 2.526343 4.639156 4.347991 5.064270 5.883812 1.545243 2.540735 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2.839250 6.281012 6.502509 7.454748 7.235278 5.247503 5.194042 6.796102 6.899524 3.084534 2.592888 0.000000 3.920225 4.999249 5.000128 3.674694 2.712773 6.220684 6.408278 3.874659 4.991150 2.179282 1.106054 3.506386 2.199799 3.987820 3.523143 6.428545 6.674327 6.971384 6.738140 3.670929 4.079570 5.744309 5.529022 2.487839 3.048126 1.784343 0.000000 3.562239 4.786780 2.979972 4.528661 2.741578 3.422961 4.312621 5.822314 5.914325 2.174320 3.501937 1.105864 3.983526 2.198616 3.520555 3.922255 3.187975 4.693644 5.177118 6.278683 6.115811 6.264141 6.426243 2.478083 3.213052 3.827221 4.330276 0.000000 4.192295 5.167693 4.294674 5.239755 2.746916 4.703956 5.711425 6.225376 6.707620 2.180069 2.828750 1.110931 3.395126 2.185935 2.838441 4.858967 4.613050 6.274655 6.404597 6.591781 6.301912 7.075114 7.363717 3.084202 2.714148 2.648965 3.830421 1.787287 0.000000 6.105870 7.314563 6.746027 5.929108 4.669776 7.864635 8.227882 6.302588 7.297131 3.516129 2.187628 3.988665 1.107327 3.514820 2.194131 8.198976 8.016930 8.620753 8.778959 5.939235 6.606545 8.124623 7.657414 3.820856 4.903810 2.502974 2.540674 5.032004 4.220630 0.000000 5.311062 6.749480 5.632720 4.905562 4.186782 6.870634 7.035377 5.547132 6.257627 2.837371 2.179898 3.398347 1.109696 2.831863 2.180278 7.400535 6.991148 7.266079 7.662716 5.210843 6.102820 7.150645 6.453573 2.638894 4.769037 3.095053 2.506698 4.217203 4.078732 1.778965 0.000000 5.151271 6.651541 4.669631 5.323298 4.196241 5.532988 5.972454 6.506380 6.730639 2.833607 3.395105 2.179331 2.830030 1.109738 2.180576 6.229775 5.267301 6.037557 6.874459 6.561465 7.067829 7.410862 6.942388 2.631457 4.833252 4.076160 4.217579 2.503438 3.096534 3.841487 2.658265 0.000000 5.884863 7.174385 5.413960 6.499639 4.691698 5.892895 6.716391 7.667133 7.963962 3.517916 3.992300 2.188969 3.514943 1.107219 2.194319 6.415115 5.448333 6.898392 7.640918 7.838380 8.037850 8.505404 8.334649 3.817822 5.014334 4.225319 5.037311 2.543412 2.509213 4.361341 3.841818 1.778967 0.000000 6.803824 8.174913 6.804871 6.906339 5.419156 7.684055 8.230991 7.740797 8.365270 3.999812 3.518767 3.518053 2.191522 2.193318 1.107331 8.190924 7.484537 8.426641 9.034294 7.565102 8.170083 9.133498 8.637855 4.200438 5.752177 3.848634 4.365480 4.365235 3.849318 2.537301 2.500033 2.503594 2.538744 0.000000 6.171171 7.315803 6.425059 6.635319 4.570237 7.142957 7.912755 7.390052 8.143966 3.409870 2.840338 2.836449 2.180992 2.181250 1.110061 7.428903 7.019782 8.321503 8.629573 7.368014 7.590350 8.775080 8.632273 4.063952 4.612696 2.669014 3.853082 3.850836 2.666586 2.504294 3.092991 3.093553 2.506336 1.780814 0.000000 0.8153814 0.3348591 0.2756098 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 44330 LenC2= 8337 LenP2D= 26674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.71D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -972.252107424237 -972.108181133531 0.143926290706 -972.516877988396 -0.408696854865 -972.677309689546 -0.160431701150 -972.729882820571 -0.052573131026 -972.731835305544 -0.001952484973 -972.732492959737 -0.000657654193 -972.732519069574 -0.000026109838 -972.732523409931 -0.000004340356 -972.732933857293 -0.000410447362 -972.732933493471 0.000000363822 -972.732934485388 -0.000000991916 -972.732934913145 -0.000000427757 -972.732934937663 -0.000000024518 -972.732934939767 -0.000000002104 -972.732934940033 -0.000000000266 -972.732934940004 0.000000000029 -972.732934940050 -0.000000000045 -972.732934940 18 9.691319941279e+02 -4.727763114601e+03 1.562942016424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.69904705e-01 2.67866643e-01 -9.73652549e-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 15 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.064568935 0.009085848 -0.060012014 -0.069800985 -0.008787248 0.088526925 0.001648536 0.001836245 -0.003004916 0.005610582 -0.001405454 -0.004025592 0.002499355 -0.007426120 -0.005690011 -0.005138924 -0.016026914 0.000138719 -0.001220477 -0.007498425 -0.015300623 0.002620516 0.014498237 -0.007901992 -0.013167360 0.009354194 -0.002241366 0.001911298 0.006637878 0.007325536 -0.003375924 0.003368850 -0.005356690 -0.006167797 -0.007859929 -0.005947174 0.006722216 0.006482061 0.000393247 0.005324613 -0.006212374 -0.001114070 0.006639501 -0.000578485 -0.004161923 0.000508312 0.008868961 -0.000524179 0.003256707 -0.000100791 -0.001767359 0.001826241 -0.003058552 0.001960065 -0.001377283 0.004485738 0.008162383 -0.002852662 -0.001157106 -0.002592896 -0.002047448 -0.006759055 0.006589154 0.007839123 -0.003632101 0.003229681 0.001957753 -0.000258301 -0.003739948 0.000672802 -0.001203267 0.008834868 -0.006919165 0.002898004 -0.006160429 0.000407215 -0.003299588 0.001969852 -0.001937740 -0.000169292 -0.000560192 -0.001407444 0.004190362 0.000880988 0.002000870 0.003220128 0.003784477 0.000883608 0.001030089 0.000058755 -0.001497381 -0.000869581 -0.001487146 -0.000996434 0.001433112 -0.001280585 0.000356488 -0.001068247 -0.000070043 0.001256093 0.000077446 -0.001097562 -0.000603741 -0.000096325 0.002182059 0.088526925 0.014831639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.757687936608 -972.757733535104 -0.000045598496 -972.758121278568 -0.000387743464 -972.758117955737 0.000003322832 -972.758122711194 -0.000004755457 -972.758122791327 -0.000000080133 -972.758122947777 -0.000000156450 -972.758122967159 -0.000000019382 -972.758122967220 -0.000000000061 -972.758122967260 -0.000000000040 -972.758122967250 0.000000000010 -972.758122967 11 9.685498855816e+02 -4.685298951015e+03 1.542149339466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -76.468068 -18.719178 -14.013265 -14.012765 -13.998019 -9.937621 -9.937402 -9.936230 -9.935684 -9.929124 -9.888475 -9.887873 -9.886827 -9.886666 -9.883328 -6.439486 -4.655954 -4.655399 -4.654907 -0.904426 -0.877930 -0.851738 -0.815730 -0.737552 -0.665775 -0.663038 -0.638623 -0.589385 -0.564544 -0.559492 -0.545393 -0.542264 -0.516457 -0.494374 -0.466919 -0.459646 -0.438414 -0.429605 -0.424498 -0.398618 -0.384546 -0.379389 -0.360944 -0.344125 -0.342692 -0.339408 -0.338826 -0.326909 -0.324104 -0.316911 -0.306760 -0.295881 -0.294696 -0.291871 -0.274467 -0.266777 -0.261945 -0.241736 -0.232343 -0.206457 -0.198502 -0.195164 -0.007240 0.034613 0.038260 0.045715 0.050291 0.068518 0.084691 0.086254 0.091132 0.106207 0.107227 0.110379 0.113124 0.116856 0.123831 0.126840 0.134320 0.138661 0.144579 0.158366 0.170606 0.181009 0.183614 0.191866 0.193322 0.196701 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74223 1.22734 0.95399 1.02688 1.02180 0.30287 1.83039 1.83010 1.82997 0.16525 0.16587 0.16526 0.57031 0.56335 0.56766 0.24775 0.35146 0.23397 1.13271 0.85908 0.96077 1.00442 1.08232 1.18812 1.04309 0.44082 0.50632 0.41378 1.15991 0.83022 0.86658 0.92330 0.99265 0.87816 1.01329 0.26989 0.13490 0.33270 1.15990 0.83023 0.86614 0.92080 0.97723 0.87824 1.03192 0.25677 0.13454 0.35370 1.15915 0.83124 0.79532 0.84575 0.91956 1.23281 0.95757 0.23022 0.59206 0.23556 1.17432 0.81432 0.75180 0.60133 0.87494 0.81999 0.93854 0.13020 0.11416 0.18154 1.17432 0.81433 0.75262 0.59746 0.82583 0.86668 0.94084 0.09253 0.14976 0.16400 1.17432 0.81433 0.75230 0.59885 0.87206 0.81310 0.94771 0.12294 0.10304 0.19386 1.17432 0.81433 0.75258 0.59941 0.81798 0.86284 0.95220 0.08463 0.14498 0.18450 1.17439 0.81413 0.73244 0.54458 0.80518 0.88916 0.88019 -0.03231 -0.00838 0.15613 1.17431 0.81417 0.72438 0.62807 0.87421 0.89206 0.88701 0.09621 0.17046 0.16167 1.17432 0.81417 0.72482 0.62791 0.88481 0.87687 0.89231 0.11000 0.14456 0.15837 1.17431 0.81427 0.72335 0.62393 0.87457 0.88206 0.89618 0.10906 0.11917 0.17237 1.17430 0.81427 0.72329 0.62443 0.86682 0.89394 0.89263 0.09101 0.13897 0.17105 1.17431 0.81429 0.72334 0.62502 0.88595 0.85416 0.91147 0.14423 0.06161 0.19262 0.50817 0.22723 0.51423 0.24061 0.51375 0.24113 0.51043 0.24313 0.51419 0.24044 0.50889 0.23050 0.50968 0.23826 0.51393 0.24053 0.51432 0.23755 0.48822 0.18809 0.51277 0.31027 0.51379 0.26841 0.51367 0.25805 0.51275 0.31178 0.51491 0.28705 0.51305 0.29069 0.51292 0.29009 0.51486 0.28740 0.51505 0.28546 0.51330 0.29929 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 P O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.203548 -0.631410 -0.401592 -0.409478 -0.799254 -0.401138 -0.378385 -0.392518 -0.387766 0.044476 -0.422556 -0.408139 -0.389251 -0.390714 -0.386983 0.264603 0.245155 0.245122 0.246440 0.245369 0.260613 0.252058 0.245542 0.248129 0.323687 0.176964 0.217794 0.228274 0.175466 0.198046 0.196269 0.196989 0.197741 0.199487 0.187412 0.00000 4.25325735e-01 -2.73659499e-03 -5.39856822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0811 -0.0070 -1.3722 1.7469 -96.0752 -90.9187 -103.3225 0.0673 10.8875 -0.3201 0.6969 5.8534 -6.5504 0.0673 10.8875 -0.3201 0.4373 6.8825 -31.2197 -14.3137 3.4293 -40.9353 20.6722 2.0055 -8.8337 -0.5315 -3774.9508 -1334.0933 -500.3221 -5.8303 135.1105 -5.3435 -18.9214 98.0914 -19.9052 -852.4123 -749.2580 -308.4204 -5.8408 15.9202 -1.8512 0 -972.758123 4.618E-9 1.588E-5 0.5181508,4.3518857,-4.8700365,0.0500456,8.0945834,-0.2380058 C01 [X(C10H20N3O1P1)] 0.4253257 -0.0027366 -0.5398568 @ 0.000046199 -0.000007007 -0.000088716 -0.000024452 0.000014980 0.000037884 -0.000011025 0.000012451 0.000054779 -0.000015089 -0.000011297 0.000021960 0.000003516 -0.000003576 0.000001095 -0.000002813 0.000048499 0.000001504 0.000007181 -0.000004876 0.000025282 -0.000009452 -0.000031015 0.000002494 0.000016778 0.000000649 0.000006771 -0.000000731 0.000002615 0.000000078 0.000003941 -0.000005018 -0.000011579 0.000015843 -0.000002609 -0.000009203 -0.000001463 -0.000008469 -0.000010095 -0.000008196 -0.000002762 -0.000000517 -0.000005759 -0.000010413 -0.000014857 0.000001847 -0.000003620 0.000017471 -0.000005968 -0.000000511 0.000011584 -0.000017682 0.000003244 0.000014111 -0.000008628 0.000006257 0.000010250 0.000006484 0.000004851 0.000000144 0.000014631 0.000017890 0.000002718 0.000000943 0.000011577 0.000016129 -0.000007042 0.000006626 0.000008443 -0.000001536 -0.000000007 -0.000004571 0.000006924 0.000007931 0.000005109 0.000007527 0.000000371 -0.000007867 0.000006785 0.000000982 -0.000007840 -0.000005415 -0.000003217 0.000001240 -0.000002249 -0.000001274 -0.000004659 0.000002390 -0.000005017 -0.000018336 -0.000001410 -0.000006216 -0.000013950 -0.000006324 -0.000008517 -0.000007256 -0.000005954 -0.000007982 -0.000007994 -0.000002224 -0.000009807 -0.000015998 0.000002422 -0.000005717 -0.000015606 209.10026099999993 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:14.1,15.4/rA:35P4O1NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000248423 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H20N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.10026099999993 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:14.1,15.4/rA:35P4O1NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21075.inp" -scrdir="/scratch/" chk=000248423-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 000248423 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 31 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000103 0.000031 0.075792 0.029207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.105382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.8415929028 198 452 198 62 62 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 35 35 35 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 0 209.10026099999993 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:14.1,15.4/rA:35P4O1NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611553 0.000000 1.796562 2.900657 0.000000 1.792638 2.905284 2.735165 0.000000 1.712185 2.781402 2.783199 2.751715 0.000000 2.820921 3.268287 1.517484 4.119930 3.699986 0.000000 2.844375 3.366688 1.516785 3.536684 4.188325 1.517085 0.000000 2.816431 3.314507 4.143390 1.515744 3.582544 5.402389 4.793775 0.000000 2.835793 3.325687 3.608106 1.516843 4.137869 4.790303 3.827158 1.517517 0.000000 2.836407 4.185886 3.311951 3.298271 1.480168 4.369006 4.823661 4.254052 4.813349 0.000000 3.978561 5.144080 4.787234 4.098021 2.489458 5.876807 6.278262 4.616407 5.546706 1.549163 0.000000 3.779597 5.027074 3.667890 4.579418 2.512032 4.320591 5.120778 5.700495 6.063177 1.550595 2.553193 0.000000 5.259480 6.570347 5.731816 5.169572 3.863300 6.840217 7.212945 5.764817 6.601342 2.558471 1.547924 2.984142 0.000000 5.109029 6.478047 4.834450 5.556052 3.877456 5.559605 6.229486 6.661839 7.037662 2.558868 2.985867 1.547602 2.551588 0.000000 5.823449 7.136684 5.944917 6.067321 4.367033 6.810049 7.414395 6.901106 7.559942 2.996260 2.559265 2.556802 1.547693 1.547718 0.000000 2.898929 2.811384 2.248731 4.456073 3.753715 1.097631 2.237427 5.539108 5.057567 4.702934 6.115261 4.704756 7.237128 6.091779 7.239394 0.000000 3.696168 4.288426 2.203805 4.934465 4.250060 1.093961 2.272439 6.305645 5.712555 4.638862 6.174520 4.229272 6.955137 5.303897 6.689850 1.860495 0.000000 3.725422 4.416710 2.202275 4.077333 4.969123 2.274570 1.094064 5.387739 4.277168 5.358189 6.820143 5.559494 7.574876 6.460676 7.717502 3.166452 2.618154 0.000000 2.947797 3.005664 2.254837 3.546690 4.532372 2.235578 1.097481 4.534173 3.458948 5.396838 6.752945 5.890091 7.822440 7.088774 8.169799 2.503072 3.160893 1.857327 0.000000 3.692553 4.349992 4.928715 2.201179 4.133149 6.289951 5.669986 1.093897 2.272970 4.503879 4.567672 6.017548 5.531930 6.775551 6.820525 6.507272 7.120488 6.154285 5.500236 0.000000 2.898619 2.896915 4.499255 2.249182 3.590577 5.568290 5.137133 1.097503 2.239039 4.537257 4.819212 5.958936 6.137039 7.065105 7.251647 5.487279 6.533807 5.890659 4.755183 1.858801 0.000000 2.931554 2.917442 3.663932 2.251641 4.470820 4.554416 3.558462 2.234530 1.097607 5.384280 6.233656 6.526975 7.401341 7.647112 8.268706 4.659825 5.565401 4.125358 2.905163 3.161358 2.503164 0.000000 3.718389 4.364232 4.139711 2.204012 4.948421 5.366446 4.215564 2.274918 1.093923 5.389601 6.098588 6.601965 6.962272 7.403486 7.936096 5.791043 6.197131 4.399777 3.926901 2.618873 3.166800 1.859235 0.000000 2.819121 4.370853 3.011333 2.780610 2.085701 4.302870 4.443593 3.902617 4.261121 1.107356 2.170643 2.170283 2.812412 2.809860 3.377702 4.842940 4.584047 4.808055 5.058890 4.074268 4.440715 4.958356 4.654449 0.000000 2.350289 2.867685 3.525628 3.575760 1.021676 4.144763 4.834797 4.155549 4.842431 2.158057 2.781002 2.890542 4.233414 4.306746 4.653639 3.945259 4.683748 5.710564 5.088089 4.727492 3.904585 5.046049 5.746080 3.003804 0.000000 4.379842 5.286617 5.316924 4.809199 2.725842 6.212789 6.805826 5.211525 6.227542 2.178793 1.111417 2.827405 2.183462 3.396623 2.839250 6.281012 6.502510 7.454748 7.235278 5.247504 5.194042 6.796102 6.899524 3.084534 2.592887 0.000000 3.920224 4.999249 5.000127 3.674694 2.712773 6.220684 6.408278 3.874659 4.991150 2.179282 1.106054 3.506386 2.199799 3.987820 3.523143 6.428545 6.674327 6.971383 6.738140 3.670929 4.079571 5.744309 5.529021 2.487839 3.048125 1.784344 0.000000 3.562239 4.786780 2.979972 4.528661 2.741577 3.422961 4.312621 5.822314 5.914325 2.174320 3.501937 1.105863 3.983526 2.198615 3.520554 3.922255 3.187975 4.693645 5.177118 6.278683 6.115811 6.264142 6.426243 2.478082 3.213051 3.827221 4.330276 0.000000 4.192294 5.167693 4.294673 5.239755 2.746915 4.703956 5.711425 6.225376 6.707619 2.180068 2.828750 1.110931 3.395125 2.185934 2.838441 4.858967 4.613050 6.274655 6.404597 6.591780 6.301911 7.075114 7.363717 3.084201 2.714148 2.648964 3.830420 1.787286 0.000000 6.105870 7.314564 6.746027 5.929109 4.669776 7.864636 8.227883 6.302589 7.297131 3.516129 2.187628 3.988666 1.107327 3.514820 2.194131 8.198977 8.016930 8.620753 8.778960 5.939236 6.606546 8.124624 7.657414 3.820856 4.903810 2.502974 2.540675 5.032004 4.220630 0.000000 5.311062 6.749481 5.632719 4.905563 4.186782 6.870634 7.035376 5.547132 6.257628 2.837371 2.179897 3.398347 1.109696 2.831863 2.180278 7.400535 6.991147 7.266079 7.662715 5.210843 6.102821 7.150645 6.453574 2.638894 4.769037 3.095054 2.506698 4.217203 4.078731 1.778966 0.000000 5.151271 6.651541 4.669630 5.323298 4.196241 5.532988 5.972454 6.506380 6.730639 2.833607 3.395105 2.179331 2.830031 1.109739 2.180576 6.229775 5.267301 6.037558 6.874459 6.561465 7.067830 7.410862 6.942388 2.631457 4.833252 4.076161 4.217578 2.503439 3.096534 3.841487 2.658265 0.000000 5.884863 7.174386 5.413960 6.499639 4.691698 5.892895 6.716391 7.667133 7.963962 3.517916 3.992300 2.188969 3.514943 1.107219 2.194319 6.415115 5.448333 6.898392 7.640918 7.838380 8.037850 8.505404 8.334649 3.817821 5.014334 4.225319 5.037311 2.543412 2.509213 4.361341 3.841818 1.778967 0.000000 6.803824 8.174913 6.804870 6.906340 5.419155 7.684055 8.230991 7.740797 8.365270 3.999812 3.518766 3.518054 2.191522 2.193318 1.107331 8.190924 7.484536 8.426641 9.034294 7.565102 8.170084 9.133498 8.637855 4.200437 5.752177 3.848634 4.365481 4.365235 3.849317 2.537301 2.500033 2.503594 2.538744 0.000000 6.171171 7.315803 6.425058 6.635319 4.570237 7.142957 7.912755 7.390052 8.143966 3.409870 2.840338 2.836449 2.180992 2.181250 1.110062 7.428903 7.019782 8.321503 8.629573 7.368014 7.590351 8.775080 8.632273 4.063951 4.612696 2.669014 3.853083 3.850835 2.666585 2.504294 3.092991 3.093553 2.506336 1.780815 0.000000 C10H20N3OP 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 0 209.10026099999993 AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:14.1,15.4/rA:35P4O1NNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8153815 0.3348591 0.2756098 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= 9045 NPrTT= 44330 LenC2= 8337 LenP2D= 26674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.71D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -972.281103996047 -972.014491937130 0.266612058917 -972.434102334781 -0.419610397651 -972.667304857127 -0.233202522346 -972.743191329069 -0.075886471942 -972.756170947267 -0.012979618198 -972.757732027738 -0.001561080471 -972.757824474749 -0.000092447011 -972.757836037031 -0.000011562282 -972.758079248677 -0.000243211646 -972.758074420292 0.000004828386 -972.758080570422 -0.000006150131 -972.758080547490 0.000000022932 -972.758080597664 -0.000000050174 -972.758080599586 -0.000000001922 -972.758080599815 -0.000000000229 -972.758080599844 -0.000000000029 -972.758080599797 0.000000000047 -972.758080600 18 9.685501068722e+02 -4.685299192976e+03 1.542149412601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024977. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.43D-15 1.00D-09 XBig12= 1.61D+02 4.10D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.43D-15 1.00D-09 XBig12= 3.98D+01 1.43D+00. 105 vectors produced by pass 2 Test12= 8.43D-15 1.00D-09 XBig12= 1.35D-01 4.83D-02. 105 vectors produced by pass 3 Test12= 8.43D-15 1.00D-09 XBig12= 5.37D-05 6.28D-04. 56 vectors produced by pass 4 Test12= 8.43D-15 1.00D-09 XBig12= 3.60D-09 7.85D-06. 5 vectors produced by pass 5 Test12= 8.43D-15 1.00D-09 XBig12= 4.86D-13 1.55D-07. 1 vectors produced by pass 6 Test12= 8.43D-15 1.00D-09 XBig12= 2.31D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 482 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.795 1.252 154.223 -4.307 0.073 126.137 252.886 1.666 240.061 2.760 -0.021 245.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2219.200S 2018-01-27T13:30:37.000+01:00 -76.46807 -18.71918 -14.01326 -14.01277 -13.99801 -9.93762 -9.93740 -9.93623 -9.93569 -9.92912 -9.88847 -9.88787 -9.88683 -9.88666 -9.88332 -6.43948 -4.65595 -4.65540 -4.65491 -0.90443 -0.87793 -0.85174 -0.81573 -0.73755 -0.66578 -0.66303 -0.63862 -0.58939 -0.56454 -0.55949 -0.54539 -0.54226 -0.51646 -0.49437 -0.46692 -0.45965 -0.43841 -0.42960 -0.42450 -0.39861 -0.38454 -0.37939 -0.36094 -0.34413 -0.34269 -0.33941 -0.33883 -0.32690 -0.32410 -0.31691 -0.30676 -0.29588 -0.29470 -0.29187 -0.27447 -0.26678 -0.26194 -0.24174 -0.23234 -0.20646 -0.19850 -0.19517 -0.00724 0.03461 0.03826 0.04571 0.05028 0.06852 0.08469 0.08626 0.09113 0.10621 0.10722 0.11038 0.11313 0.11686 0.12384 0.12684 0.13433 0.13867 0.14458 0.15837 0.17061 0.18101 0.18361 0.19186 0.19333 0.19670 0.20101 0.20277 0.21018 0.21144 0.21436 0.21919 0.22106 0.23471 0.23663 0.25140 0.25532 0.25887 0.27793 0.28395 0.29182 0.29295 0.30684 0.31055 0.31506 0.31932 0.32818 0.34470 0.35483 0.35607 0.35900 0.36768 0.37165 0.38537 0.39768 0.40740 0.41544 0.41910 0.43301 0.44382 0.47645 0.48301 0.48506 0.49266 0.49850 0.51485 0.52496 0.54106 0.56714 0.60869 0.62204 0.63538 0.65249 0.68554 0.71018 0.72121 0.75120 0.77027 0.77807 0.79352 0.83009 0.83341 0.83857 0.86044 0.89249 0.90512 0.91636 0.93966 0.94790 0.96854 0.97944 0.98927 1.01564 1.02402 1.04367 1.06371 1.08366 1.08778 1.11462 1.11591 1.12060 1.15230 1.17307 1.18369 1.19816 1.21439 1.22628 1.23283 1.25080 1.25866 1.30790 1.35156 1.38484 1.41851 1.45582 1.51987 1.67204 4.71740 4.74423 4.81694 6.32677 22.44041 22.45700 22.46992 22.58407 22.58945 22.59767 22.61067 22.67120 22.67579 22.69588 31.47519 31.49257 31.53061 41.54265 166.70220 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 P O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.203613 -0.631418 -0.401591 -0.409483 -0.799309 -0.401152 -0.378421 -0.392552 -0.387742 0.044585 -0.422365 -0.408222 -0.389381 -0.390484 -0.387038 0.264618 0.245153 0.245148 0.246435 0.245379 0.260615 0.252068 0.245528 0.248096 0.323667 0.176901 0.217769 0.228260 0.175444 0.198050 0.196273 0.196922 0.197712 0.199506 0.187416 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 P O N N N C C C C C C C C C C 1.203613 -0.631418 -0.401591 -0.409483 -0.475641 0.108619 0.113162 0.113442 0.109855 0.292680 -0.027695 -0.004518 0.004941 0.004150 -0.000115 0.00000 -4.38827376e-01 2.65733074e-02 -5.28216969e-01 1.68794847e+02 1.25190418e+00 1.54223108e+02 -4.30659946e+00 7.26888629e-02 1.26137177e+02 -11.5313 -7.3675 -0.0014 -0.0004 0.0014 10.9443 15.8552 31.8848 42.2634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8178 31.7344 42.0122 59.6424 61.7074 121.8286 128.9333 137.9193 181.0323 188.0570 216.8715 238.6503 254.3316 307.3134 340.2273 363.5179 382.7831 393.7635 411.2551 424.2711 444.1484 482.8264 505.4949 543.7641 604.1256 780.6465 788.1896 793.4168 805.2299 808.6088 811.6573 831.1365 866.0019 884.7919 886.7354 891.9729 897.1701 915.9481 981.5083 991.1294 997.2736 999.0904 1044.2482 1053.7784 1066.7894 1071.4777 1075.0976 1104.5441 1109.1161 1111.2608 1116.9085 1118.4575 1121.7354 1143.2027 1148.5243 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