Gaussian 09 GINC-KIMIK2070 CBGUSER 000284264 EM64L-G09RevD.01 30-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 324.20629999999977 0 1 AuxInfo=1/0/N:25,14,16,19,20,22,23,11,9,17,24,10,21,15,12,13,18,8,7,6,5,2,4,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1/rA:43O1OOO1NN2N2NCC3CC3C3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s5;s6s10;s1s5s12;s11;s7s10;s14;s15;s6s7s8;s17;s17;s2s4s16;s19;s20;s3s22s23;s3;s9;s9;s11;s11;s14;s14;s16;s16;s19;s20;s22;s23;s8;s8;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21973.inp" -scrdir="/scratch/" chk=000284264.chk nprocshared=4 mem=3GB #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 000284264 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 16 16 16 16 14 14 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R45 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 14 14 14 15 16 16 16 17 17 19 19 20 20 22 22 23 23 25 25 25 13 21 40 24 25 21 9 11 13 12 18 15 18 18 38 39 10 26 27 12 15 14 28 29 13 16 30 31 17 21 32 33 19 20 22 34 23 35 24 36 24 37 41 42 43 1.2097 1.3793 0.9933 1.3725 1.4495 1.2096 1.5006 1.4754 1.4031 1.3332 1.4053 1.3693 1.3832 1.3795 1.0084 1.0098 1.502 1.1104 1.1121 1.4229 1.401 1.5404 1.1116 1.1216 1.5239 1.53 1.1092 1.1086 1.4745 1.4954 1.1108 1.1274 1.4101 1.404 1.3868 1.0913 1.3966 1.0936 1.4135 1.0879 1.4011 1.0849 1.0984 1.0937 1.0938 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 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 21 24 9 9 11 12 15 18 18 38 5 5 5 10 10 26 9 9 12 5 5 5 14 14 28 6 6 10 1 1 5 11 11 11 16 16 30 7 7 10 14 14 14 21 21 32 15 15 19 6 6 7 17 17 22 17 17 23 2 2 4 19 19 24 20 20 24 3 3 22 3 3 3 41 41 42 2 3 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 40 25 11 13 13 18 18 38 39 39 10 26 27 26 27 27 12 15 15 14 28 29 28 29 29 10 13 13 5 12 12 16 30 31 30 31 31 10 17 17 21 32 33 32 33 33 19 20 20 7 8 8 22 34 34 23 35 35 4 16 16 24 36 36 24 37 37 22 23 23 41 42 43 42 43 43 112.8118 118.0733 121.0655 113.7112 125.0094 113.9911 118.1398 119.5061 119.3487 118.116 102.6618 110.6541 110.4568 112.6428 111.9414 108.421 109.8148 131.8927 118.2677 112.4841 109.0771 108.6894 110.2243 109.9452 106.2126 124.527 126.344 109.1288 125.3202 130.1026 104.5771 112.3622 109.0969 110.4094 109.9043 109.0995 105.7569 119.586 116.7614 123.6513 111.9343 111.1744 110.133 110.5442 107.9944 104.7716 120.2713 119.9596 119.7606 125.4691 116.6876 117.8124 120.5341 119.7703 119.6899 120.6987 119.5896 119.7117 119.2528 109.7876 130.9593 118.7179 121.9007 119.3798 118.5212 119.8512 121.6261 112.5764 125.6748 121.7488 101.6771 110.3218 110.3141 111.0079 110.9869 112.0718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 40 40 25 25 24 24 24 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 18 18 12 12 18 18 15 15 38 38 39 39 5 5 26 26 27 27 9 9 15 15 9 9 12 12 5 5 5 28 28 28 29 29 29 6 6 10 10 11 11 11 30 30 30 31 31 31 7 7 10 10 14 14 32 32 33 33 15 15 20 20 15 15 19 19 17 17 34 34 17 17 35 35 19 19 36 36 20 20 37 37 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 24 24 25 25 25 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 18 18 15 15 18 18 18 18 18 18 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 16 22 23 41 42 43 10 26 27 10 26 27 14 28 29 14 28 29 1 12 1 12 10 13 7 8 10 17 6 8 6 7 6 7 12 15 12 15 12 15 6 13 6 13 7 17 7 17 16 30 31 16 30 31 16 30 31 1 5 1 5 21 32 33 21 32 33 21 32 33 19 20 19 20 2 4 2 4 2 4 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 2.4611 -177.3403 179.2621 -0.7247 -179.7616 62.4044 -61.9551 177.561 57.1388 -62.9304 2.6184 -117.8038 122.127 -101.5462 21.0703 136.4656 72.7985 -164.5849 -49.1896 176.497 -3.4023 1.7867 -178.1126 -1.0759 178.7385 1.7227 -176.2038 0.1278 -179.47 -1.2889 176.6165 -170.5571 11.352 -10.6015 171.3076 -0.6139 177.4935 118.4262 -63.4663 -119.0832 59.0243 178.4852 -1.3566 0.0847 -179.7571 -177.5416 2.027 0.4368 -179.9946 -89.3434 148.5153 32.702 148.6882 26.5469 -89.2665 31.93 -90.2113 153.9754 3.1486 -176.9588 -177.0133 2.8793 -71.3562 164.4708 48.7982 50.3258 -73.8471 170.4802 165.8576 41.6846 -73.988 -135.1594 43.7802 45.2608 -135.7996 -150.6947 29.5348 -26.1703 154.0591 87.9098 -91.8607 -179.7564 1.1142 1.3019 -177.8275 179.3933 -0.6505 -1.6617 178.2945 -0.2474 -179.8014 178.8827 -0.6713 0.9468 -179.4904 -179.0094 0.5534 179.538 -0.4745 -0.8964 179.091 -179.887 0.1272 0.5583 -179.4275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 13726 LenP2D= 42593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00149 0.00315 0.00596 0.00788 0.00887 0.00952 0.01036 0.01223 0.01335 0.01483 0.01632 0.01815 0.01864 0.01929 0.01961 0.01979 0.02015 0.02028 0.02051 0.02065 0.02078 0.02092 0.02107 0.02139 0.02170 0.02217 0.03560 0.03741 0.03900 0.04590 0.04712 0.04873 0.04938 0.05231 0.05301 0.05383 0.07056 0.08439 0.08509 0.09439 0.09670 0.09697 0.09981 0.10611 0.12237 0.12876 0.13181 0.15417 0.15840 0.15905 0.15996 0.16002 0.16003 0.16029 0.16050 0.16063 0.16404 0.21553 0.22007 0.22529 0.22659 0.23055 0.23411 0.23761 0.24218 0.24664 0.24836 0.24950 0.24989 0.25003 0.25016 0.25096 0.25247 0.25674 0.26191 0.27838 0.28636 0.29522 0.30949 0.31100 0.31365 0.31491 0.31836 0.32288 0.32481 0.32577 0.32640 0.32692 0.32778 0.32972 0.33877 0.34131 0.34284 0.34387 0.34454 0.35037 0.35393 0.35646 0.36617 0.37378 0.39002 0.40082 0.41150 0.41615 0.43444 0.44173 0.44528 0.44866 0.45330 0.46021 0.46220 0.47226 0.47865 0.48181 0.48934 0.49320 0.49866 0.51141 0.53732 0.56873 0.82530 1.00345 RFO step: Lambda=-4.63300899D-08. 1 2 0.00109548 0.00000039 0.00000020 0.00000003 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 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.38355 2.64262 1.88113 2.64176 2.77251 2.36491 2.79048 2.77429 2.64868 2.55233 2.61319 2.60454 2.58739 2.59714 1.91939 1.92117 2.86819 2.09724 2.09812 2.68060 2.69174 2.92897 2.09219 2.08638 2.85193 2.91251 2.09024 2.09269 2.80866 2.86888 2.09262 2.08804 2.69526 2.68637 2.65145 2.06210 2.65849 2.06645 2.67933 2.06748 2.68211 2.06740 2.07774 2.09164 2.09169 1.90632 2.05641 2.14442 1.98679 2.15089 1.97228 2.08154 2.08675 2.07202 2.12439 1.80009 1.93409 1.92115 1.96322 1.96398 1.88126 1.89386 2.33845 2.05087 1.98314 1.89564 1.87567 1.91304 1.90891 1.88475 2.19210 2.17446 1.91661 2.19477 2.26099 1.82742 1.97488 1.88128 1.91767 1.90967 1.90535 1.87213 2.06137 2.02217 2.19964 1.96375 1.93534 1.94964 1.87625 1.88203 1.85158 2.15493 2.07725 2.05101 2.20821 2.02813 2.04685 2.11754 2.11348 2.05215 2.12788 2.05077 2.10453 2.13119 1.93710 2.21467 2.09625 2.11778 2.06915 2.08434 2.08479 2.11405 2.01404 2.17979 2.08935 1.83319 1.94103 1.94138 1.91569 1.91560 1.91541 0.06605 -3.09697 -3.13722 0.00346 3.13839 1.06720 -1.07354 -3.09696 1.08157 -0.99776 -0.00411 -2.10876 2.09510 -1.45404 0.67989 2.71477 1.74086 -2.40840 -0.37352 3.14057 0.00217 -0.04996 3.09481 -0.00140 -3.13699 0.00286 -3.13937 0.00076 3.14122 -0.00264 3.13959 3.13792 -0.00424 0.00318 -3.13898 0.00444 -3.13474 2.08908 -1.05010 -2.06516 1.07885 -3.13976 -0.00342 -0.00013 3.13621 3.13950 -0.00083 0.00049 -3.13984 -1.16039 3.00877 0.97409 2.99852 0.88449 -1.15019 0.93528 -1.17874 3.06976 -0.00096 3.13728 -3.13736 0.00088 -1.20822 2.97293 0.91155 0.88969 -1.21235 3.00945 2.93362 0.83158 -1.22980 3.11625 -0.02275 -0.02657 3.11761 3.04018 -0.12411 -1.10726 2.01164 0.88233 -2.28196 -3.14021 -0.00321 -0.00118 3.13583 3.14052 0.00035 0.00136 -3.13881 0.00034 3.14012 -3.13682 0.00297 -0.00070 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-0.00006 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00003 0.00003 -0.00004 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00004 0.00019 0.00000 -0.00018 -0.00005 0.00002 0.00005 -0.00007 0.00002 0.00001 -0.00001 0.00008 0.00003 -0.00007 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00006 -0.00005 0.00003 -0.00007 0.00000 0.00001 0.00001 -0.00002 -0.00008 0.00005 0.00003 -0.00013 0.00003 -0.00007 0.00016 0.00004 -0.00003 -0.00003 -0.00006 0.00009 0.00004 0.00020 -0.00006 -0.00016 0.00005 -0.00008 0.00005 -0.00003 -0.00002 0.00001 -0.00010 0.00009 0.00000 0.00004 -0.00004 0.00003 0.00005 -0.00008 -0.00005 -0.00004 0.00010 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00011 0.00007 -0.00012 -0.00011 0.00010 0.00008 0.00012 -0.00006 -0.00009 -0.00010 0.00011 0.00007 0.00007 -0.00045 -0.00035 -0.00034 -0.00064 -0.00053 -0.00052 -0.00014 -0.00017 0.00003 0.00001 -0.00001 0.00029 -0.00002 -0.00014 0.00002 0.00041 0.00001 0.00013 -0.00001 -0.00012 -0.00007 -0.00018 0.00000 0.00014 0.00001 0.00015 -0.00006 0.00008 0.00016 -0.00010 0.00005 -0.00022 -0.00020 -0.00063 -0.00005 -0.00048 0.00031 0.00017 0.00022 0.00019 0.00005 0.00010 0.00021 0.00007 0.00012 -0.00012 -0.00010 0.00014 0.00017 -0.00025 -0.00021 -0.00021 -0.00018 -0.00014 -0.00014 -0.00010 -0.00006 -0.00005 0.00088 0.00088 0.00130 0.00130 0.00044 0.00063 0.00059 0.00079 0.00045 0.00064 0.00004 0.00004 0.00004 0.00004 -0.00008 -0.00009 -0.00007 -0.00009 0.00001 0.00007 0.00002 0.00007 0.00005 0.00007 0.00007 0.00009 -0.00003 -0.00003 -0.00008 -0.00009 -0.00001 0.00000 -0.00002 -0.00002 2.38357 2.64264 1.88114 2.64176 2.77251 2.36487 2.79041 2.77426 2.64869 2.55233 2.61329 2.60458 2.58738 2.59714 1.91936 1.92115 2.86823 2.09719 2.09818 2.68066 2.69169 2.92916 2.09218 2.08638 2.85187 2.91250 2.09023 2.09268 2.80870 2.86884 2.09265 2.08807 2.69522 2.68635 2.65147 2.06207 2.65849 2.06643 2.67930 2.06747 2.68208 2.06738 2.07773 2.09162 2.09167 1.90625 2.05637 2.14460 1.98678 2.15071 1.97223 2.08156 2.08680 2.07195 2.12442 1.80010 1.93407 1.92123 1.96325 1.96391 1.88123 1.89384 2.33844 2.05090 1.98316 1.89571 1.87562 1.91308 1.90884 1.88475 2.19211 2.17447 1.91660 2.19469 2.26104 1.82745 1.97475 1.88132 1.91760 1.90982 1.90539 1.87210 2.06134 2.02211 2.19973 1.96378 1.93554 1.94959 1.87609 1.88208 1.85150 2.15497 2.07722 2.05099 2.20822 2.02803 2.04693 2.11754 2.11352 2.05212 2.12791 2.05082 2.10445 2.13114 1.93706 2.21476 2.09626 2.11774 2.06919 2.08432 2.08478 2.11408 2.01404 2.17979 2.08935 1.83318 1.94101 1.94136 1.91572 1.91563 1.91540 0.06594 -3.09690 -3.13733 0.00335 3.13849 1.06728 -1.07342 -3.09702 1.08148 -0.99785 -0.00400 -2.10869 2.09516 -1.45449 0.67954 2.71443 1.74023 -2.40893 -0.37404 3.14043 0.00200 -0.04993 3.09482 -0.00141 -3.13670 0.00284 -3.13951 0.00078 -3.14156 -0.00263 3.13972 3.13791 -0.00436 0.00311 -3.13916 0.00445 -3.13459 2.08908 -1.04995 -2.06522 1.07893 -3.13960 -0.00353 -0.00008 3.13599 3.13930 -0.00146 0.00044 -3.14032 -1.16008 3.00894 0.97431 2.99871 0.88454 -1.15008 0.93549 -1.17868 3.06988 -0.00108 3.13718 -3.13722 0.00104 -1.20847 2.97271 0.91134 0.88951 -1.21249 3.00932 2.93352 0.83152 -1.22985 3.11713 -0.02187 -0.02528 3.11891 3.04062 -0.12348 -1.10666 2.01243 0.88278 -2.28132 -3.14017 -0.00317 -0.00114 3.13586 3.14044 0.00026 0.00129 -3.13890 0.00035 3.14019 -3.13680 0.00304 -0.00065 -3.14138 3.13950 -0.00124 3.14107 0.00033 0.00118 -3.13956 -3.14084 -0.00019 -0.00012 3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.004520 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.980948e-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 R45 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 14 14 14 15 16 16 16 17 17 19 19 20 20 22 22 23 23 25 25 25 13 21 40 24 25 21 9 11 13 12 18 15 18 18 38 39 10 26 27 12 15 14 28 29 13 16 30 31 17 21 32 33 19 20 22 34 23 35 24 36 24 37 41 42 43 1.2613 1.3984 0.9954 1.398 1.4672 1.2515 1.4767 1.4681 1.4016 1.3506 1.3828 1.3783 1.3692 1.3743 1.0157 1.0166 1.5178 1.1098 1.1103 1.4185 1.4244 1.5499 1.1071 1.1041 1.5092 1.5412 1.1061 1.1074 1.4863 1.5181 1.1074 1.1049 1.4263 1.4216 1.4031 1.0912 1.4068 1.0935 1.4178 1.0941 1.4193 1.094 1.0995 1.1068 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 24 9 9 11 12 15 18 18 38 5 5 5 10 10 26 9 9 12 5 5 5 14 14 28 6 6 10 1 1 5 11 11 11 16 16 30 7 7 10 14 14 14 21 21 32 15 15 19 6 6 7 17 17 22 17 17 23 2 2 4 19 19 24 20 20 24 3 3 22 3 3 3 41 41 42 2 3 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 40 25 11 13 13 18 18 38 39 39 10 26 27 26 27 27 12 15 15 14 28 29 28 29 29 10 13 13 5 12 12 16 30 31 30 31 31 10 17 17 21 32 33 32 33 33 19 20 20 7 8 8 22 34 34 23 35 35 4 16 16 24 36 36 24 37 37 22 23 23 41 42 43 42 43 43 109.2244 117.8235 122.866 113.8344 123.237 113.0032 119.2634 119.562 118.718 121.7188 103.1375 110.8152 110.0738 112.4841 112.5277 107.7882 108.5103 133.9833 117.5063 113.6258 108.6124 107.4682 109.6092 109.3723 107.9882 125.5979 124.5876 109.8138 125.751 129.5454 104.7033 113.1523 107.7896 109.8747 109.4158 109.1685 107.265 118.108 115.8619 126.0301 112.5143 110.8869 111.7062 107.5011 107.8326 106.0877 123.4683 119.0176 117.514 126.521 116.2033 117.2756 121.3262 121.0935 117.5797 121.9187 117.5006 120.5807 122.1083 110.9874 126.8912 120.1062 121.34 118.5538 119.4238 119.4498 121.1264 115.3959 124.893 119.7111 105.0341 111.2127 111.2327 109.7611 109.7555 109.7449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 40 40 25 25 24 24 24 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 18 18 12 12 18 18 15 15 38 38 39 39 5 5 26 26 27 27 9 9 15 15 9 9 12 12 5 5 5 28 28 28 29 29 29 6 6 10 10 11 11 11 30 30 30 31 31 31 7 7 10 10 14 14 32 32 33 33 15 15 20 20 15 15 19 19 17 17 34 34 17 17 35 35 19 19 36 36 20 20 37 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 21 21 24 24 25 25 25 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 18 18 15 15 18 18 18 18 18 18 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 16 22 23 41 42 43 10 26 27 10 26 27 14 28 29 14 28 29 1 12 1 12 10 13 7 8 10 17 6 8 6 7 6 7 12 15 12 15 12 15 6 13 6 13 7 17 7 17 16 30 31 16 30 31 16 30 31 1 5 1 5 21 32 33 21 32 33 21 32 33 19 20 19 20 2 4 2 4 2 4 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 3.7846 -177.4433 -179.7493 0.1983 179.8165 61.1459 -61.5091 -177.443 61.9694 -57.1672 -0.2356 -120.8232 120.0402 -83.3102 38.9548 155.5446 99.7441 -137.9909 -21.4011 179.9417 0.1242 -2.8627 177.3198 -0.0802 -179.7362 0.1636 -179.8725 0.0435 -180.0213 -0.1514 179.8851 179.7896 -0.2431 0.1824 -179.8503 0.2544 -179.6071 119.6953 -60.1662 -118.3251 61.8134 -179.895 -0.1961 -0.0074 179.6916 179.8802 -0.0477 0.0283 -179.8996 -66.4856 172.3898 55.8111 171.8023 50.6778 -65.9009 53.5876 -67.5369 175.8844 -0.055 179.753 -179.7577 0.0503 -69.2258 170.3361 52.2277 50.9755 -69.4626 172.429 168.0843 47.6462 -70.4621 178.5481 -1.3033 -1.5225 178.626 174.1896 -7.1108 -63.4412 115.2584 50.5538 -130.7466 -179.921 -0.184 -0.0675 179.6695 179.9385 0.0199 0.0782 -179.8404 0.0194 179.9159 -179.7266 0.17 -0.0401 -179.9918 179.876 -0.0757 179.9715 0.021 0.0722 -179.8784 -179.9564 -0.0109 -0.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.20629999999977 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4.625805 9.412016 7.198877 5.880296 7.065850 8.650630 6.712755 6.712477 8.570375 8.324629 9.926517 8.782945 9.386994 7.732263 6.698712 3.705606 8.248686 6.089745 0.000000 5.220746 8.304796 9.634288 9.036579 6.105333 2.497970 3.263057 1.016638 6.081227 4.674233 7.460824 3.831765 4.968065 8.270544 4.428228 7.946658 5.686195 2.065214 6.971841 5.887294 8.381411 8.152517 7.245052 8.279189 10.105902 6.717208 6.711228 8.103440 7.505964 9.302192 8.391884 8.661097 6.930799 7.207205 5.135411 9.127005 7.616332 1.775097 0.000000 4.261021 0.995449 13.506705 2.395282 5.496514 6.988774 9.050013 9.064007 6.859804 7.346920 4.956906 6.474000 5.169656 4.498864 8.649681 3.272170 9.809916 8.294866 9.924313 11.048255 1.965500 11.197306 12.216167 12.286437 14.694428 7.007143 7.575127 5.908846 4.360304 4.643330 5.390335 3.579795 3.492044 9.147886 11.159430 11.466363 13.150662 10.035410 8.749925 0.000000 12.256008 14.648363 2.048970 14.369404 10.382628 10.422386 8.142798 10.181913 8.906297 8.655336 11.268314 9.975622 11.001398 11.635976 7.608395 12.498502 6.138993 9.511343 5.713421 5.367331 13.856508 4.428591 3.968397 3.326406 1.099490 8.580136 8.607334 10.924849 12.229991 12.303556 10.781276 12.746272 12.081082 6.567989 6.072015 4.482687 3.692879 9.749717 11.196387 15.518397 0.000000 11.387149 14.127287 2.133731 13.881629 9.714130 9.299058 6.941156 8.840823 8.265524 7.779365 10.743948 9.006841 10.159640 11.303945 6.600008 12.109615 5.214452 8.286784 5.126103 4.229139 13.382070 4.094434 2.884168 2.777243 1.106849 8.140059 7.970259 10.454600 11.617079 12.053418 10.563997 12.485548 11.592952 6.107423 4.772289 4.518039 2.394420 8.343633 9.852798 14.951166 1.804690 0.000000 11.381732 13.765792 2.134000 13.742890 9.704155 9.306101 6.954364 8.859326 8.257339 7.779091 10.738182 9.008431 10.154951 11.072139 6.605815 11.746945 5.219410 8.299518 5.131453 4.233246 13.112175 4.098902 2.886854 2.780114 1.106876 7.928825 8.162310 10.566127 11.676987 11.857890 10.234484 11.979361 11.203341 6.114554 4.776701 4.522904 2.395119 8.367685 9.870982 14.649669 1.804651 1.810547 0.000000 0.3885189 0.0936904 0.0784555 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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 13801 LenP2D= 42897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1176.59488625919 -1176.73584903880 -0.140962779610 -1176.83926919913 -0.103420160328 -1176.12258143009 0.716687769041 -1176.97354736020 -0.850965930112 -1177.03469015834 -0.061142798144 -1177.04018811336 -0.005497955019 -1177.04098997325 -0.000801859894 -1177.04106760911 -0.000077635857 -1177.04107762747 -0.000010018360 -1177.04117388369 -0.000096256216 -1177.04117919835 -0.000005314665 -1177.04117596443 0.000003233920 -1177.04117960716 -0.000003642731 -1177.04117974102 -0.000000133856 -1177.04117974229 -0.000000001271 -1177.04117974233 -0.000000000039 -1177.04117974246 -0.000000000131 -1177.04117974 18 1.172393245809e+03 -6.866947293510e+03 2.458456929849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39007783e+00 5.47070106e-01 -1.35437113e-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 8 8 8 8 7 7 7 7 6 6 6 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 0.071767981 -0.031065013 -0.003060834 0.021354836 -0.007372081 -0.021141477 -0.006964618 0.009731771 -0.002708611 -0.015934469 0.025907278 0.064287983 -0.018713259 0.006197052 0.000186225 -0.011274273 -0.023378530 -0.002664290 0.005983163 -0.015990774 0.001147893 0.001855494 0.008290431 -0.004540459 0.011046223 0.002082579 0.003273179 0.011495700 -0.000929976 -0.001977408 0.001724524 -0.004180746 0.011753993 -0.003565615 0.018792638 0.001290557 -0.070731557 0.025133979 0.005030661 -0.002827087 0.007407056 -0.003136943 -0.003347176 -0.004670637 -0.001738929 -0.004639380 -0.014343778 -0.012662531 0.007263309 -0.006299179 0.000231362 0.006550129 0.009706400 0.004839070 0.008218376 0.003031345 -0.001673629 0.000885971 -0.008555995 0.003062789 0.012904577 -0.018660089 -0.047715490 -0.000542121 -0.000791909 0.000057586 -0.004022931 -0.001838415 0.002396258 0.006113731 0.009260161 -0.008154974 -0.001770054 0.011921229 -0.006521801 0.002047137 0.000547954 0.002506921 0.000578286 0.000847763 -0.002765476 -0.001176536 -0.005695964 -0.001760922 -0.006566063 0.002989186 -0.007539435 0.001181508 -0.001082019 0.000407091 -0.000841500 -0.000684556 0.002702249 0.002386083 0.002863193 0.005945684 0.001251189 0.011173433 0.001500628 0.001192645 0.000495304 -0.002097209 0.001614729 -0.000760318 -0.000462110 -0.001823088 0.003021125 -0.001490916 -0.004846351 -0.001276931 0.003394256 -0.009508551 0.000244892 0.000970592 0.008605695 -0.001583683 0.001525710 -0.002977302 0.000755231 0.003654257 -0.006485765 -0.002317356 0.004528554 -0.001829544 -0.002035311 0.008580355 -0.005634043 -0.006886742 0.000539594 0.071767981 0.013962940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1177.06296079785 -1177.06297020688 -0.000009409032 -1177.06297014203 0.000000064852 -1177.06297025829 -0.000000116259 -1177.06297027086 -0.000000012576 -1177.06297027556 -0.000000004702 -1177.06297027604 -0.000000000473 -1177.06297027606 -0.000000000024 -1177.06297027604 0.000000000024 -1177.06297028 9 1.171605986215e+03 -6.871040102332e+03 2.460937248249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807630 -18.801808 -18.759952 -18.731267 -14.036734 -14.017331 -14.002503 -14.000774 -10.031612 -10.007618 -9.996822 -9.979952 -9.970610 -9.962426 -9.961882 -9.955132 -9.935787 -9.929163 -9.925156 -9.922962 -9.918961 -9.915972 -9.914979 -9.914838 -9.909298 -1.009047 -0.983332 -0.947588 -0.928860 -0.922347 -0.874948 -0.832773 -0.823694 -0.787295 -0.750848 -0.721119 -0.703995 -0.692582 -0.666593 -0.661864 -0.648019 -0.613640 -0.584604 -0.580601 -0.562639 -0.547137 -0.529703 -0.508790 -0.502644 -0.486297 -0.485055 -0.460823 -0.452077 -0.444029 -0.439925 -0.431291 -0.425310 -0.424495 -0.416844 -0.411174 -0.407160 -0.401389 -0.393769 -0.389563 -0.384328 -0.379554 -0.375649 -0.368452 -0.354688 -0.348020 -0.344811 -0.342036 -0.333236 -0.324077 -0.320676 -0.315717 -0.313594 -0.309101 -0.291743 -0.280981 -0.269833 -0.267612 -0.256157 -0.241436 -0.227549 -0.211468 -0.208901 -0.207656 -0.197985 -0.195374 -0.096402 -0.061712 -0.049631 -0.042915 -0.013658 0.017375 0.031535 0.047243 0.062133 0.068288 0.069610 0.080589 0.081675 0.092306 0.094593 0.098725 0.107366 0.111967 0.113915 0.121318 0.131562 0.134244 0.142221 0.143984 0.149251 0.158055 0.158663 0.163478 0.169820 0.175909 0.178982 0.181344 0.190240 0.191680 0.200261 0.201050 0.208136 0.209507 0.219954 0.220415 0.223616 0.227370 0.233754 0.238042 0.247324 0.254923 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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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 1.13252 0.85915 0.97456 0.86142 1.06825 1.27021 1.03635 0.23785 0.40792 0.38077 1.13237 0.85936 0.95506 0.89013 1.07444 1.16882 1.20103 0.28736 0.40248 0.43925 1.13233 0.85936 0.94618 0.90016 0.95832 1.16949 1.30095 0.14096 0.37646 0.47440 1.13254 0.85917 0.97636 0.85447 1.21691 1.10886 1.05067 0.38381 0.38698 0.27770 1.15921 0.83105 0.82039 0.69680 0.93984 0.96698 1.16652 0.06361 0.08189 0.43534 1.15975 0.83029 0.88866 0.74825 1.03404 1.01485 0.88057 0.09383 0.06783 0.27917 1.15965 0.83040 0.87513 0.74683 1.10285 0.94980 0.89991 0.26052 -0.00932 0.31192 1.15906 0.83135 0.82268 0.72301 1.00324 0.95496 1.19854 0.17540 0.18380 0.53129 1.17427 0.81411 0.72790 0.69256 0.77635 0.92329 0.95520 0.07239 0.13641 0.22110 1.17423 0.81384 0.74214 0.40228 0.91996 0.88624 0.82455 -0.12662 -0.07569 0.23452 1.17429 0.81425 0.73213 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0.254823 0.278407 0.235027 0.283459 0.252116 0.242985 0.325880 0.337587 0.376877 0.248672 0.225352 0.225105 0.00000 -2.78572907e+00 4.69723574e-01 -5.79613015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0806 1.1939 -1.4732 7.3301 -131.3765 -129.1331 -148.9981 9.5165 -7.8959 0.0557 5.1261 7.3694 -12.4955 9.5165 -7.8959 0.0557 -327.5150 -154.4726 -51.2372 -23.2522 -46.2369 -87.3756 8.6398 -4.9287 -21.4294 -6.7498 -10275.5077 -2391.3303 -581.3745 -542.1045 26.6239 40.2812 104.0563 464.1089 113.6690 -2861.5703 -2360.3720 -629.0418 -26.5099 104.3924 0.8718 0 -1177.0629703 4.976E-9 1.682E-5 3.8111124,5.478992,-9.2901044,7.0753022,-5.8703932,0.041409 C01 [X(C17H18N4O4)] -2.7857291 0.4697236 -0.579613 @ 0.000028723 0.000003891 -0.000004662 -0.000006531 -0.000010488 -0.000000886 -0.000007779 0.000008097 0.000002134 -0.000007142 -0.000031197 -0.000020758 -0.000025855 0.000046470 -0.000005768 0.000030187 -0.000003297 -0.000004861 0.000000047 -0.000002066 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-0.000015346 -0.000003720 0.000000800 -0.000007849 0.000004867 -0.000006706 0.000004972 -0.000004880 0.000001559 0.000007317 0.000000866 -0.000000390 0.000011662 0.000004693 -0.000009737 0.000000776 0.000009166 -0.000014083 0.000006228 0.000003961 0.000007602 0.000002508 0.000001086 0.000001051 0.000001772 0.000002905 -0.000006834 0.000003495 0.000004242 0.000005590 324.20629999999977 AuxInfo=1/0/N:25,14,16,19,20,22,23,11,9,17,24,10,21,15,12,13,18,8,7,6,5,2,4,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1/rA:43O1OOO1NN2N2NCC3CC3C3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s5;s6s10;s1s5s12;s11;s7s10;s14;s15;s6s7s8;s17;s17;s2s4s16;s19;s20;s3s22s23;s3;s9;s9;s11;s11;s14;s14;s16;s16;s19;s20;s22;s23;s8;s8;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000284264 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H18N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.20629999999977 0 1 AuxInfo=1/0/N:25,14,16,19,20,22,23,11,9,17,24,10,21,15,12,13,18,8,7,6,5,2,4,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1/rA:43O1OOO1NN2N2NCC3CC3C3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s5;s6s10;s1s5s12;s11;s7s10;s14;s15;s6s7s8;s17;s17;s2s4s16;s19;s20;s3s22s23;s3;s9;s9;s11;s11;s14;s14;s16;s16;s19;s20;s22;s23;s8;s8;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22962.inp" -scrdir="/scratch/" chk=000284264-Freq.chk nprocshared=4 mem=3GB #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 000284264 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 16 16 16 16 14 14 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000168 0.000048 0.122833 0.026297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.048305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.4338901695 286 672 286 90 90 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 43 43 43 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 0 324.20629999999977 AuxInfo=1/0/N:25,14,16,19,20,22,23,11,9,17,24,10,21,15,12,13,18,8,7,6,5,2,4,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1/rA:43O1OOO1NN2N2NCC3CC3C3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s5;s6s10;s1s5s12;s11;s7s10;s14;s15;s6s7s8;s17;s17;s2s4s16;s19;s20;s3s22s23;s3;s9;s9;s11;s11;s14;s14;s16;s16;s19;s20;s22;s23;s8;s8;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.867932 0.000000 10.257193 12.649316 0.000000 3.882865 2.319934 12.328279 0.000000 2.370926 4.842439 8.340602 4.277391 0.000000 3.082101 6.445231 8.594293 6.849317 3.607596 0.000000 5.197418 8.365759 6.447889 8.634941 4.661067 2.457742 0.000000 5.360189 8.533341 8.638075 9.153063 5.834920 2.340823 2.342694 0.000000 3.622061 6.125813 6.863962 5.642671 1.476658 3.695469 3.887035 5.576811 0.000000 3.622733 6.631639 6.683600 6.527822 2.345847 2.463096 2.403837 4.093639 1.517782 0.000000 2.950841 4.380512 9.220862 3.228902 1.468090 4.979427 6.120511 7.258926 2.586254 3.768614 0.000000 2.508479 5.854288 8.038740 5.963139 2.305630 1.350636 2.729222 3.531303 2.383878 1.418511 3.731536 0.000000 1.261317 4.602625 8.998257 4.480143 1.401621 2.532987 4.227487 4.867502 2.412009 2.396056 2.524976 1.509175 0.000000 3.783324 3.773367 9.615474 2.894440 2.526154 5.835575 6.905024 8.069775 3.391172 4.598086 1.549946 4.626588 3.481318 0.000000 4.890616 7.912612 5.736580 7.938687 3.761152 2.867323 1.378265 3.608173 2.708378 1.424407 5.156980 2.430527 3.727867 5.914712 0.000000 3.476858 2.404387 10.494764 2.480306 3.134869 5.692939 7.085409 7.886397 4.180973 5.023195 2.579959 4.710014 3.528487 1.541232 6.319229 0.000000 6.212474 9.021479 4.250388 8.920991 4.701078 4.349535 2.428114 4.767736 3.354471 2.593937 5.940467 3.844094 4.989583 6.588519 1.486277 7.187930 0.000000 4.435778 7.698335 7.808135 8.129840 4.548236 1.382841 1.369190 1.374349 4.205695 2.719356 5.997939 2.279519 3.725165 6.823023 2.370491 6.779555 3.698402 0.000000 6.601778 9.111108 3.679502 8.763435 4.673122 5.329506 3.763518 6.099789 3.198908 3.111065 5.654782 4.520438 5.340496 6.195717 2.565411 7.035378 1.426270 4.928475 0.000000 7.395969 10.256455 3.754346 10.282812 6.070864 5.126234 2.777195 4.886194 4.763827 3.849391 7.347444 4.927308 6.219831 7.976504 2.505925 8.501391 1.421567 4.144668 2.434832 0.000000 3.490950 1.398413 11.832205 1.251459 3.923832 6.241726 7.994368 8.484293 5.229225 5.990050 3.169161 5.404104 4.022050 2.544023 7.350887 1.518144 8.356999 7.483890 8.282462 9.675323 0.000000 7.989144 10.362287 2.380057 9.960358 5.984442 6.678386 4.892565 7.227219 4.509937 4.512924 6.841243 5.918946 6.728196 7.282305 3.846908 8.198646 2.466531 6.155258 1.403089 2.813154 9.498039 0.000000 8.666884 11.394093 2.497748 11.334034 7.142547 6.521903 4.182808 6.234670 5.740738 5.060294 8.309742 6.243332 7.455819 8.861951 3.814444 9.499903 2.472794 5.548914 2.825147 1.406813 10.747377 2.453460 0.000000 8.930185 11.444190 1.397956 11.189781 7.107032 7.196690 5.067494 7.292597 5.637265 5.330393 8.090350 6.664782 7.676714 8.556687 4.341312 9.366343 2.855828 6.422108 2.444315 2.440365 10.669166 1.417842 1.419308 0.000000 11.340220 13.833788 1.467150 13.625913 9.560321 9.393644 7.080228 9.090626 8.091053 7.722033 10.530427 9.007271 10.094683 10.948805 6.611264 11.749721 5.163325 8.446577 4.896595 4.303389 13.086081 3.726718 2.897733 2.453861 0.000000 4.309740 6.178795 6.547438 5.822500 2.139372 4.406917 4.350685 6.165600 1.109810 2.196291 2.917396 3.154649 3.166052 3.209312 3.106329 4.014710 3.443252 4.809650 3.033941 4.823780 5.289039 4.211022 5.653323 5.401419 7.820037 0.000000 4.296767 6.904010 6.571671 6.090590 2.130419 4.400101 4.356524 6.163504 1.110278 2.197190 2.873962 3.146279 3.153768 3.873260 3.115745 4.925462 3.462053 4.808435 3.040392 4.853275 5.876923 4.223604 5.684649 5.425934 7.849491 1.793674 0.000000 3.863857 5.382942 8.894470 3.933097 2.102041 5.621446 6.471466 7.819340 2.737575 4.094466 1.107140 4.327394 3.318081 2.186295 5.384740 3.522745 5.960302 6.516196 5.470769 7.375686 4.091990 6.539184 8.215057 7.850995 10.251596 3.068303 2.587796 0.000000 2.557783 3.973479 10.182250 2.583147 2.085028 5.113156 6.607199 7.442598 3.433657 4.383103 1.104065 4.020041 2.603410 2.180952 5.799784 2.775243 6.733315 6.279364 6.575575 8.112898 2.796571 7.804782 9.151414 9.016952 11.464698 3.927309 3.690689 1.788770 0.000000 4.588640 4.057529 10.299279 2.691549 3.443611 6.857487 7.942147 9.121054 4.291245 5.593454 2.161803 5.641724 4.421919 1.106108 6.910211 2.175379 7.507789 7.871073 6.988490 8.910384 2.722871 7.986164 9.728350 9.316276 11.677361 4.106724 4.577752 2.431041 2.537093 0.000000 4.442699 4.569145 8.790022 3.963064 2.764702 5.975928 6.670270 8.073333 3.139234 4.405030 2.189912 4.727112 3.874324 1.107405 5.578632 2.173146 6.051013 6.784427 5.527981 7.411744 3.480326 6.512850 8.187982 7.794169 10.132983 2.614358 3.638510 2.562430 3.096698 1.782388 0.000000 4.497997 2.668144 10.788376 3.129175 4.069073 6.493700 7.734892 8.578693 4.913075 5.756136 3.533782 5.548910 4.506806 2.195138 6.955686 1.107369 7.715732 7.495633 7.497572 8.986352 2.131232 8.568871 9.911180 9.724442 12.038461 4.525650 5.682578 4.361949 3.830419 2.590090 2.448416 0.000000 2.879407 2.573561 10.090683 3.206708 2.802184 4.760137 6.209160 6.883675 3.792751 4.338088 2.800462 3.892183 2.873117 2.203631 5.574937 1.104946 6.556050 5.829198 6.597198 7.805637 2.133792 7.828637 8.882834 8.894597 11.270925 3.695049 4.703736 3.848820 3.028632 3.104291 2.604248 1.767852 0.000000 6.008568 8.346965 4.519315 7.839873 3.882728 5.257966 4.177177 6.428474 2.425986 2.833553 4.704158 4.228937 4.762626 5.228361 2.826011 6.190261 2.198301 5.143289 1.091216 3.438469 7.424406 2.139423 3.915805 3.416790 5.835409 2.190950 2.167931 4.451773 5.668161 5.963829 4.567543 6.673081 5.870671 0.000000 7.420505 10.399558 4.664639 10.586078 6.422261 4.816143 2.358780 4.118956 5.259792 4.092157 7.791868 4.912253 6.332131 8.465852 2.667923 8.839571 2.156906 3.637593 3.417467 1.093516 9.937838 3.906472 2.177200 3.438007 4.976939 5.431047 5.462736 7.929445 8.462534 9.453116 7.985993 9.354436 8.044527 4.336557 0.000000 8.485913 10.629681 2.558203 10.071407 6.322137 7.498849 5.885095 8.227519 4.890152 5.194726 6.972731 6.612843 7.239215 7.317193 4.744205 8.361683 3.463874 7.098061 2.182304 3.907019 9.676020 1.094063 3.435743 2.165676 4.022659 4.478550 4.482087 6.543987 7.978784 7.897193 6.491053 8.674496 8.128158 2.477559 5.000421 0.000000 9.560794 12.330237 2.792448 12.352950 8.154180 7.217220 4.788351 6.600459 6.779997 5.995947 9.359585 7.091150 8.378177 9.914184 4.671332 10.497298 3.454353 6.115598 3.919037 2.165505 11.738626 3.452970 1.094019 2.194682 2.598641 6.709093 6.744383 9.287469 10.178175 10.798356 9.241914 10.894119 9.836094 5.009797 2.501053 4.347835 0.000000 6.332033 9.475710 8.353003 10.098302 6.620667 3.269976 2.525040 1.015697 6.188551 4.672779 8.070881 4.347605 5.758327 8.866001 3.899041 8.736329 4.807945 2.073131 6.211351 4.625805 9.412015 7.198876 5.880296 7.065850 8.650631 6.712755 6.712476 8.570375 8.324628 9.926517 8.782944 9.386994 7.732262 6.698713 3.705606 8.248686 6.089745 0.000000 5.220746 8.304796 9.634288 9.036579 6.105332 2.497970 3.263057 1.016638 6.081227 4.674234 7.460825 3.831765 4.968065 8.270544 4.428229 7.946659 5.686195 2.065214 6.971842 5.887293 8.381411 8.152517 7.245052 8.279189 10.105903 6.717208 6.711228 8.103441 7.505965 9.302192 8.391884 8.661097 6.930799 7.207206 5.135411 9.127006 7.616332 1.775097 0.000000 4.261021 0.995449 13.506705 2.395282 5.496514 6.988774 9.050013 9.064006 6.859804 7.346920 4.956906 6.473999 5.169656 4.498864 8.649681 3.272170 9.809916 8.294866 9.924313 11.048254 1.965500 11.197306 12.216166 12.286437 14.694428 7.007142 7.575126 5.908846 4.360304 4.643330 5.390335 3.579796 3.492043 9.147886 11.159429 11.466363 13.150662 10.035410 8.749925 0.000000 12.256008 14.648363 2.048970 14.369404 10.382628 10.422386 8.142798 10.181913 8.906297 8.655336 11.268314 9.975622 11.001398 11.635976 7.608395 12.498502 6.138993 9.511344 5.713421 5.367332 13.856508 4.428591 3.968398 3.326406 1.099490 8.580136 8.607335 10.924849 12.229991 12.303556 10.781277 12.746271 12.081082 6.567989 6.072016 4.482687 3.692880 9.749717 11.196387 15.518397 0.000000 11.387148 14.127286 2.133730 13.881628 9.714129 9.299058 6.941155 8.840823 8.265524 7.779364 10.743948 9.006840 10.159640 11.303944 6.600008 12.109614 5.214451 8.286785 5.126102 4.229139 13.382069 4.094433 2.884168 2.777242 1.106848 8.140059 7.970259 10.454599 11.617079 12.053418 10.563997 12.485547 11.592951 6.107423 4.772289 4.518039 2.394421 8.343633 9.852798 14.951165 1.804690 0.000000 11.381732 13.765792 2.134000 13.742890 9.704155 9.306102 6.954364 8.859327 8.257339 7.779092 10.738182 9.008432 10.154952 11.072140 6.605816 11.746945 5.219411 8.299519 5.131454 4.233247 13.112175 4.098902 2.886855 2.780114 1.106877 7.928825 8.162311 10.566128 11.676988 11.857891 10.234485 11.979361 11.203342 6.114555 4.776702 4.522905 2.395120 8.367686 9.870983 14.649669 1.804651 1.810547 0.000000 C17H18N4O4 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 0 324.20629999999977 AuxInfo=1/0/N:25,14,16,19,20,22,23,11,9,17,24,10,21,15,12,13,18,8,7,6,5,2,4,1,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1/rA:43O1OOO1NN2N2NCC3CC3C3CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s9;s5;s6s10;s1s5s12;s11;s7s10;s14;s15;s6s7s8;s17;s17;s2s4s16;s19;s20;s3s22s23;s3;s9;s9;s11;s11;s14;s14;s16;s16;s19;s20;s22;s23;s8;s8;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3885188 0.0936904 0.0784555 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= 17391 NPrTT= 89832 LenC2= 13801 LenP2D= 42897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 268 268 268 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1176.61608288982 -1176.63542974272 -0.019346852901 -1176.50205915284 0.133370589873 -1176.62979420776 -0.127735054913 -1176.99361540167 -0.363821193910 -1177.04400851205 -0.050393110384 -1177.05936410247 -0.015355590422 -1177.06242136861 -0.003057266135 -1177.06276052791 -0.000339159307 -1177.06286798789 -0.000107459973 -1177.06289316325 -0.000025175366 -1177.06298605246 -0.000092889204 -1177.06298416066 0.000001891797 -1177.06298757009 -0.000003409430 -1177.06299276669 -0.000005196599 -1177.06299338630 -0.000000619607 -1177.06299341673 -0.000000030433 -1177.06299341857 -0.000000001847 -1177.06299341861 -0.000000000040 -1177.06299341871 -0.000000000090 -1177.06299342 20 1.171605933989e+03 -6.871040047952e+03 2.460937230376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 8.18D+02 2.05D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.89D+02 3.04D+00. 129 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 9.19D-01 8.05D-02. 129 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 5.69D-04 2.15D-03. 104 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.37D-07 2.96D-05. 18 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.14D-11 2.73D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 3.04D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 641 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.687 38.036 262.731 -18.757 15.687 125.591 605.550 107.384 557.979 -49.455 50.778 222.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6414.600S 2018-03-30T04:12:11.000+02:00 -18.80763 -18.80180 -18.75995 -18.73127 -14.03675 -14.01734 -14.00251 -14.00078 -10.03161 -10.00763 -9.99682 -9.97995 -9.97062 -9.96243 -9.96188 -9.95513 -9.93579 -9.92917 -9.92516 -9.92296 -9.91896 -9.91597 -9.91498 -9.91483 -9.90929 -1.00904 -0.98333 -0.94759 -0.92886 -0.92235 -0.87495 -0.83278 -0.82370 -0.78729 -0.75085 -0.72112 -0.70400 -0.69258 -0.66659 -0.66186 -0.64802 -0.61364 -0.58461 -0.58060 -0.56264 -0.54714 -0.52970 -0.50879 -0.50265 -0.48630 -0.48506 -0.46083 -0.45207 -0.44403 -0.43992 -0.43129 -0.42531 -0.42449 -0.41684 -0.41117 -0.40716 -0.40139 -0.39377 -0.38957 -0.38433 -0.37955 -0.37565 -0.36845 -0.35469 -0.34802 -0.34481 -0.34204 -0.33323 -0.32408 -0.32067 -0.31572 -0.31359 -0.30910 -0.29174 -0.28098 -0.26984 -0.26761 -0.25616 -0.24144 -0.22755 -0.21147 -0.20890 -0.20766 -0.19799 -0.19538 -0.09640 -0.06171 -0.04963 -0.04291 -0.01366 0.01738 0.03153 0.04725 0.06214 0.06829 0.06961 0.08059 0.08168 0.09231 0.09459 0.09873 0.10737 0.11198 0.11392 0.12131 0.13156 0.13425 0.14223 0.14398 0.14926 0.15805 0.15867 0.16348 0.16982 0.17591 0.17898 0.18135 0.19025 0.19169 0.20026 0.20105 0.20814 0.20953 0.21996 0.22042 0.22362 0.22739 0.23376 0.23804 0.24735 0.25496 0.26170 0.27257 0.27489 0.28008 0.28251 0.28790 0.29008 0.29318 0.30841 0.31171 0.31271 0.32120 0.32566 0.32666 0.33503 0.34285 0.34807 0.35305 0.35927 0.36014 0.36892 0.37671 0.37861 0.38303 0.38588 0.39478 0.39590 0.39706 0.40126 0.40492 0.41623 0.42102 0.42196 0.42881 0.43766 0.44226 0.44595 0.45384 0.46579 0.47088 0.48306 0.49136 0.50214 0.50688 0.52667 0.53617 0.54047 0.54731 0.55487 0.56119 0.57043 0.58299 0.59104 0.59730 0.60691 0.61429 0.61804 0.62043 0.64478 0.65240 0.66060 0.68879 0.70454 0.70817 0.72041 0.72922 0.73112 0.74520 0.75437 0.76619 0.77503 0.78876 0.79888 0.80579 0.82379 0.83535 0.84733 0.86166 0.87195 0.88176 0.89194 0.90205 0.90608 0.91981 0.93078 0.93755 0.94920 0.95430 0.96388 0.97471 1.00324 1.00887 1.02240 1.03499 1.04101 1.04859 1.06617 1.07400 1.08151 1.09683 1.11034 1.12169 1.13153 1.14997 1.15664 1.17342 1.18580 1.20909 1.22230 1.24427 1.26276 1.29323 1.32290 1.34346 1.36089 1.38184 1.43708 1.46750 1.49283 1.51381 1.55350 1.59718 1.70228 1.76031 1.78268 22.28198 22.37477 22.44608 22.46616 22.50033 22.52223 22.53525 22.56493 22.57586 22.59588 22.62204 22.63910 22.65484 22.71318 22.72384 22.77985 22.78962 31.45521 31.50775 31.54668 31.55764 41.46404 41.53968 41.54310 41.59089 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 O O O O N N N N C C C 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 -0.229013 -0.410296 -0.258627 -0.247467 -0.161895 0.002721 -0.127800 -0.583264 -0.493493 0.204463 -0.390658 -0.143863 0.107454 -0.373934 0.106113 -0.490468 0.322906 -0.091992 -0.325530 -0.366040 0.217731 -0.397113 -0.362629 0.326575 -0.536047 0.242562 0.244379 0.205545 0.288564 0.229933 0.204954 0.254806 0.278341 0.235058 0.283448 0.252090 0.242982 0.325882 0.337591 0.376875 0.248676 0.225368 0.225110 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 20 21 22 23 24 25 O O O O N N N N C C C C C C C C C C C C C C C C C -0.229013 -0.033421 -0.258627 -0.247467 -0.161895 0.002721 -0.127800 0.080210 -0.006552 0.204463 0.103451 -0.143863 0.107454 0.060953 0.106113 0.042679 0.322906 -0.091992 -0.090473 -0.082591 0.217731 -0.145023 -0.119647 0.326575 0.163108 0.00000 -2.73131606e+00 -5.84552928e-01 7.18530710e-01 3.53687173e+02 3.80364064e+01 2.62730968e+02 -1.87565637e+01 1.56866482e+01 1.25591076e+02 -7.1017 -5.6964 -0.0005 0.0004 0.0006 4.2297 7.6619 15.1237 21.9869 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.2928 14.4035 21.9011 46.1793 55.8106 59.6684 70.6367 87.3968 114.9072 117.7752 155.1631 180.4259 186.8185 197.1765 234.8196 236.9992 248.1961 253.5686 271.6433 310.5436 316.9889 322.2893 337.2488 395.2171 396.6266 415.3551 448.0680 465.7232 472.7140 492.0369 496.3558 504.9168 536.7471 550.2877 560.1794 570.0390 597.0689 612.5655 632.4786 636.3833 670.5966 690.8514 746.7945 751.7098 753.5637 765.3675 790.9071 793.0913 809.6216 814.6820 841.8608 846.1893 883.5229 896.8672 950.1342 974.9597 984.4006 988.0028 992.9434 994.8868 998.0460 1018.6777 1045.4533 1047.1357 1098.4993 1111.2148 1117.6374 1120.2491 1139.8403 1158.8585 1172.5802 1177.6346 1182.5725 1202.6172 1232.0789 1241.3384 1254.1344 1269.1821 1290.8920 1296.0092 1301.2143 1330.0746 1350.3748 1352.5159 1353.8568 1376.0085 1384.3881 1388.9384 1428.3605 1436.7223 1441.6761 1452.1218 1461.7413 1468.1330 1472.3406 1476.3265 1479.6436 1498.7187 1530.2691 1560.9288 1578.2336 1605.7732 1622.9710 1646.5325 1664.5173 2942.8664 2965.7501 2984.5929 2989.9174 2996.7738 3007.8531 3050.9548 3056.5576 3066.3375 3074.6783 3129.9606 3152.2315 3160.8221 3173.1513 3196.7010 3518.4218 3560.0669 3719.6213 4.2583 4.5716 6.9557 7.4392 6.5569 5.0447 6.1886 4.6534 4.3064 4.9853 4.8355 3.6212 4.2800 4.0326 1.2891 3.6995 3.6712 4.4693 5.0920 3.1448 3.1362 3.2555 5.5844 3.3608 4.3118 2.9460 3.6745 3.4127 1.2266 2.4072 2.7250 2.8998 1.3232 2.6227 4.0836 5.2819 5.0795 4.9084 1.4699 6.1226 4.8722 5.1809 5.3119 4.2159 6.0854 3.5799 5.9140 6.6748 5.3540 1.3056 1.7349 3.0381 2.6091 4.5649 1.3902 3.0402 7.0539 1.4899 1.7319 2.0309 2.8485 2.1059 3.1359 2.7272 2.3861 1.2595 1.3509 3.4079 2.1280 1.3364 1.1859 1.2415 1.1282 1.7210 3.7453 3.5395 1.9131 1.5605 3.5498 1.8736 1.5012 3.4717 2.8968 1.8049 1.4724 1.7499 5.0825 2.3007 4.0105 1.1978 1.0864 1.0914 1.0892 1.0504 1.0831 1.2915 2.2697 2.9433 6.9739 6.4439 7.2512 1.6357 5.8369 10.6072 8.0270 1.0572 1.0327 1.1027 1.0621 1.0633 1.0639 1.1000 1.1042 1.0969 1.1002 1.0999 1.0879 1.0897 1.0952 1.0925 1.0640 1.0441 1.1058 0.0001 0.0006 0.0020 0.0093 0.0120 0.0106 0.0182 0.0209 0.0335 0.0407 0.0686 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