Gaussian 09 GINC-KIMIK2070 CBGUSER 000266046 EM64L-G09RevD.01 4-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 294.1968999999998 0 1 AuxInfo=1/0/N:13,14,22,23,11,20,10,21,17,7,18,12,15,9,8,16,19,6,5,2,3,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:40OOOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s7;s6;s7s10;s5s9;s6;s6;s2s8;s3s9;s12s15;s16;s4s5s18;s18;s4s20;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6955.inp" -scrdir="/scratch/" chk=000266046.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 000266046 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 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 17 18 18 20 20 21 22 22 22 23 23 23 6 8 15 22 16 23 19 21 12 19 10 13 14 8 9 11 15 12 16 11 24 25 17 26 27 28 29 30 31 17 18 32 19 20 21 33 34 35 36 37 38 39 40 1.4864 1.3741 1.3662 1.4521 1.3643 1.4511 1.3956 1.4183 1.3922 1.3288 1.5039 1.526 1.5269 1.3873 1.4399 1.4649 1.447 1.4379 1.4413 1.3398 1.0865 1.0946 1.4268 1.0947 1.0975 1.0982 1.096 1.0948 1.0985 1.3766 1.3881 1.0945 1.4491 1.4527 1.3591 1.0719 1.0688 1.0947 1.0956 1.0961 1.0979 1.0944 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 16 19 12 1 1 1 10 10 13 8 8 9 1 1 7 7 7 12 6 6 11 7 7 10 5 5 9 6 6 6 26 26 27 6 6 6 29 29 30 2 2 8 3 3 9 12 12 15 16 16 19 4 4 5 18 18 21 4 4 20 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 22 23 21 19 10 13 14 13 14 14 9 11 11 7 15 15 12 16 16 11 24 24 10 25 25 9 17 17 26 27 28 27 28 28 29 30 31 30 31 31 8 17 17 9 18 18 15 32 32 19 20 20 5 18 18 21 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.485 118.8373 119.1658 104.8409 114.5998 111.1751 101.149 106.1884 112.8198 111.5275 113.3098 120.0378 116.3869 123.5488 123.4117 115.1905 121.327 117.8577 124.3123 117.825 121.6867 115.6565 122.6553 120.9177 117.7421 121.3004 123.6667 115.567 120.7652 111.5909 111.0857 111.1311 107.8986 108.1383 106.7982 111.3914 111.7107 110.9929 108.021 106.9602 107.5493 126.8021 113.9442 119.2534 114.2514 126.0156 119.7269 120.5513 118.7248 120.7223 116.1682 139.0053 104.8265 121.5931 110.4552 127.9474 107.2995 125.7799 126.9196 112.5778 111.412 136.0101 109.9076 110.1184 101.5278 110.9739 112.0251 111.907 101.5327 110.1012 110.0092 111.0779 111.2737 112.3326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 22 22 15 15 15 23 23 16 16 16 21 21 19 19 19 19 12 12 1 1 13 13 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 7 7 16 16 7 7 12 12 6 6 24 24 5 5 9 9 2 2 8 8 3 3 9 9 16 16 20 20 16 16 19 19 18 18 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 6 6 6 8 8 15 15 22 22 22 16 16 23 23 23 19 19 21 21 12 12 19 19 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 13 14 7 15 8 17 35 36 37 9 18 38 39 40 5 18 20 34 9 17 4 18 11 24 11 24 11 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 15 1 15 12 16 12 16 10 25 10 25 2 17 2 17 5 17 5 17 3 18 3 18 7 25 7 25 15 32 15 32 12 32 12 32 19 20 19 20 4 5 4 5 21 33 21 33 4 34 4 34 -31.9122 -151.9294 89.5693 20.0124 -163.0158 -1.6218 178.1753 63.3451 -59.2084 -177.9093 -178.083 1.0108 178.098 60.3534 -63.972 179.3336 0.0259 -0.0921 179.8841 -0.6618 178.9708 179.711 -1.1115 23.0756 -157.3633 135.9036 -44.5353 -95.2323 84.3288 -171.1629 -50.7097 68.0473 69.9976 -169.5491 -50.7922 -57.9387 62.5145 -178.7286 53.981 174.8843 -65.0888 175.2365 -63.8602 56.1667 -56.1596 64.7438 -175.2293 -178.0809 5.1272 3.7248 -173.0671 -5.1626 174.0111 172.8965 -7.9299 -13.401 164.3345 168.4746 -13.7899 0.7738 -179.0137 177.8146 -1.9728 -178.1535 2.2321 2.6183 -176.9961 -2.9089 177.9352 176.265 -2.8909 -1.2516 -178.906 179.2182 1.5639 -178.8062 0.7476 0.838 -179.6082 179.1465 -0.3983 -1.0397 179.4155 -177.6947 2.2679 1.3538 -178.6836 -179.9836 0.7642 0.0418 -179.2105 179.9389 0.291 -0.0958 -179.7437 0.1198 -179.8482 179.7625 -0.2055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12960 LenP2D= 41405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.99D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00338 0.00384 0.00596 0.00878 0.01060 0.01408 0.01585 0.01609 0.01642 0.01678 0.01741 0.01760 0.01819 0.01854 0.01891 0.01954 0.01985 0.01997 0.02039 0.02060 0.02135 0.02175 0.02212 0.02378 0.02496 0.02990 0.04515 0.05612 0.05629 0.05709 0.05729 0.06687 0.09020 0.09972 0.10081 0.10677 0.10868 0.13433 0.13973 0.15572 0.15873 0.15931 0.15995 0.15999 0.16000 0.16001 0.16007 0.16011 0.16028 0.16040 0.16085 0.16168 0.16212 0.16349 0.16695 0.18156 0.22242 0.22581 0.23492 0.23978 0.24576 0.24762 0.24849 0.24988 0.25054 0.25223 0.26244 0.28564 0.29076 0.29549 0.29894 0.31123 0.33285 0.33859 0.33879 0.33916 0.33992 0.34019 0.34126 0.34152 0.34244 0.34282 0.34288 0.34323 0.34340 0.34352 0.34588 0.35212 0.35642 0.35797 0.36419 0.37023 0.37296 0.37575 0.38390 0.38493 0.38784 0.39505 0.40615 0.41928 0.43389 0.44035 0.46545 0.47565 0.49052 0.49293 0.50429 0.50981 0.54285 0.56762 0.58696 0.71983 0.84082 RFO step: Lambda=-3.28401738D-07. 1 2 0.00075118 0.00000046 0.00000043 0.00000035 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.86840 2.64536 2.64935 2.79556 2.63689 2.77301 2.68181 2.66746 2.62742 2.49211 2.86756 2.90124 2.91990 2.68027 2.74458 2.78551 2.71799 2.76335 2.73985 2.57725 2.07100 2.05828 2.69467 2.08780 2.08542 2.08463 2.08735 2.08852 2.08534 2.63033 2.67398 2.06346 2.72815 2.76233 2.60088 2.05165 2.05354 2.08208 2.09215 2.07959 2.07896 2.08725 2.08781 2.04837 2.05387 2.10411 1.84093 1.99918 1.88062 1.81505 1.87909 1.96881 1.95563 1.95525 2.08406 2.01095 2.18544 2.12949 2.02645 2.12571 2.05838 2.17990 2.04466 2.10512 2.05924 2.11872 2.11967 2.06019 2.10243 2.16453 2.02235 2.09626 1.91889 1.92648 1.93065 1.89243 1.89620 1.89843 1.92693 1.91766 1.93222 1.89931 1.90104 1.88587 2.15256 2.05282 2.07414 2.03221 2.17028 2.08065 2.12407 2.06478 2.09414 2.02500 2.41481 1.84337 2.11769 1.91373 2.25175 1.86667 2.25208 2.16441 1.96009 2.00791 2.31518 1.93836 1.92147 1.82895 1.92337 1.93325 1.91649 1.82670 1.93789 1.93846 1.91561 1.91315 1.92939 -0.76639 -2.85986 1.34614 0.44740 -2.75284 -0.99219 2.24246 1.07292 -1.06223 -3.12204 -3.00498 0.12627 3.01016 0.94446 -1.20996 3.13608 0.00120 -0.00176 3.13742 -0.00251 -3.13385 3.13097 -0.01877 0.59787 -2.55894 2.59118 -0.56563 -1.46608 1.66029 -3.11506 -1.02810 1.07387 1.13543 -3.06080 -0.95883 -1.09069 0.99626 3.09823 1.02032 3.11530 -1.08624 3.08518 -1.10303 0.97862 -0.96486 1.13012 -3.07142 -3.10387 0.09969 0.11310 -2.96652 -0.05870 3.05810 2.99940 -0.16698 -0.29937 2.79694 2.92261 -0.26427 0.07824 3.12569 -3.12186 -0.07441 -3.13520 -0.00427 0.02924 -3.12302 -0.02151 3.12987 3.09548 -0.03633 -0.09251 3.09545 3.06483 -0.03040 -3.12160 -0.00060 0.02982 -3.13237 3.06111 -0.05954 0.00827 -3.11239 -3.11219 0.03467 0.01879 -3.11754 -3.13825 0.01073 -0.00029 -3.13450 3.13591 0.00345 -0.00077 -3.13324 0.00160 -3.13702 3.13464 -0.00398 0.00005 -0.00007 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00004 -0.00004 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00012 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00006 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 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-0.00004 0.00004 0.00003 -0.00002 -0.00003 0.00001 -0.00003 0.00005 -0.00007 -0.00002 0.00006 0.00001 -0.00003 0.00005 0.00006 -0.00005 -0.00007 0.00012 0.00000 0.00002 -0.00003 -0.00008 0.00009 -0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00028 -0.00027 0.00006 0.00012 -0.00018 -0.00013 0.00011 -0.00005 0.00000 -0.00004 0.00011 -0.00004 0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00047 0.00028 0.00038 -0.00026 -0.00047 0.00119 0.00018 -0.00092 -0.00091 -0.00106 -0.00080 -0.00117 0.00157 0.00161 0.00158 0.00072 0.00058 -0.00155 -0.00052 -0.00006 -0.00023 -0.00002 0.00015 -0.00028 -0.00028 -0.00021 -0.00021 -0.00008 -0.00008 -0.00023 -0.00025 -0.00019 -0.00033 -0.00035 -0.00029 -0.00046 -0.00048 -0.00042 0.00053 0.00052 0.00052 0.00046 0.00046 0.00045 0.00068 0.00067 0.00067 -0.00043 -0.00021 -0.00016 0.00006 0.00010 0.00005 -0.00020 -0.00025 0.00034 0.00037 0.00063 0.00066 -0.00063 0.00039 -0.00083 0.00019 -0.00016 0.00002 -0.00012 0.00006 -0.00010 0.00026 -0.00014 0.00022 -0.00013 -0.00016 -0.00013 -0.00016 0.00012 0.00000 -0.00004 -0.00017 0.00090 0.00103 -0.00006 0.00007 0.00024 -0.00032 -0.00014 -0.00071 0.00010 -0.00005 0.00049 0.00034 -0.00087 0.00019 -0.00140 -0.00034 0.00187 0.00060 0.00088 -0.00039 2.86858 2.64518 2.64934 2.79548 2.63696 2.77289 2.68188 2.66732 2.62730 2.49212 2.86736 2.90117 2.92002 2.68028 2.74460 2.78544 2.71807 2.76345 2.73979 2.57726 2.07098 2.05826 2.69465 2.08780 2.08539 2.08462 2.08732 2.08851 2.08531 2.63028 2.67399 2.06348 2.72811 2.76227 2.60091 2.05162 2.05351 2.08211 2.09210 2.07958 2.07896 2.08722 2.08781 2.04845 2.05369 2.10417 1.84086 1.99923 1.88066 1.81501 1.87892 1.96897 1.95562 1.95526 2.08407 2.01090 2.18546 2.12961 2.02636 2.12566 2.05839 2.17998 2.04456 2.10523 2.05927 2.11859 2.11973 2.06022 2.10234 2.16453 2.02238 2.09623 1.91885 1.92652 1.93068 1.89241 1.89617 1.89844 1.92689 1.91771 1.93215 1.89930 1.90110 1.88588 2.15253 2.05287 2.07420 2.03216 2.17021 2.08077 2.12408 2.06481 2.09411 2.02492 2.41490 1.84335 2.11766 1.91376 2.25174 1.86664 2.25236 2.16414 1.96015 2.00803 2.31500 1.93824 1.92158 1.82890 1.92337 1.93321 1.91660 1.82666 1.93794 1.93848 1.91557 1.91316 1.92938 -0.76592 -2.85958 1.34652 0.44714 -2.75331 -0.99100 2.24264 1.07200 -1.06314 -3.12310 -3.00578 0.12510 3.01173 0.94607 -1.20838 3.13680 0.00179 -0.00331 3.13690 -0.00257 -3.13408 3.13095 -0.01862 0.59759 -2.55922 2.59097 -0.56584 -1.46616 1.66021 -3.11529 -1.02836 1.07368 1.13510 -3.06115 -0.95912 -1.09115 0.99578 3.09782 1.02085 3.11583 -1.08572 3.08564 -1.10257 0.97907 -0.96418 1.13079 -3.07075 -3.10430 0.09948 0.11294 -2.96646 -0.05860 3.05816 2.99920 -0.16722 -0.29903 2.79731 2.92323 -0.26361 0.07761 3.12608 -3.12270 -0.07422 -3.13536 -0.00425 0.02912 -3.12296 -0.02160 3.13013 3.09534 -0.03612 -0.09263 3.09529 3.06470 -0.03056 -3.12147 -0.00060 0.02978 -3.13253 3.06201 -0.05852 0.00821 -3.11232 -3.11195 0.03434 0.01865 -3.11824 -3.13815 0.01067 0.00020 -3.13416 3.13504 0.00363 -0.00217 -3.13358 0.00347 -3.13642 3.13552 -0.00437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000018 0.003224 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.745395e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 17 18 18 20 20 21 22 22 22 23 23 23 6 8 15 22 16 23 19 21 12 19 10 13 14 8 9 11 15 12 16 11 24 25 17 26 27 28 29 30 31 17 18 32 19 20 21 33 34 35 36 37 38 39 40 1.5179 1.3999 1.402 1.4793 1.3954 1.4674 1.4192 1.4116 1.3904 1.3188 1.5174 1.5353 1.5451 1.4183 1.4524 1.474 1.4383 1.4623 1.4499 1.3638 1.0959 1.0892 1.426 1.1048 1.1036 1.1031 1.1046 1.1052 1.1035 1.3919 1.415 1.0919 1.4437 1.4618 1.3763 1.0857 1.0867 1.1018 1.1071 1.1005 1.1001 1.1045 1.1048 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 15 16 19 12 1 1 1 10 10 13 8 8 9 1 1 7 7 7 12 6 6 11 7 7 10 5 5 9 6 6 6 26 26 27 6 6 6 29 29 30 2 2 8 3 3 9 12 12 15 16 16 19 4 4 5 18 18 21 4 4 20 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 22 23 21 19 10 13 14 13 14 14 9 11 11 7 15 15 12 16 16 11 24 24 10 25 25 9 17 17 26 27 28 27 28 28 29 30 31 30 31 31 8 17 17 9 18 18 15 32 32 19 20 20 5 18 18 21 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.3632 117.6779 120.5566 105.4774 114.5443 107.7515 103.9949 107.6639 112.8042 112.0495 112.0278 119.4077 115.219 125.2163 122.0107 116.1069 121.7941 117.9363 124.8992 117.1502 120.6148 117.9855 121.3938 121.4481 118.0404 120.4602 124.0184 115.8721 120.1069 109.9445 110.3792 110.618 108.4283 108.6441 108.7719 110.4048 109.8737 110.7079 108.8226 108.9215 108.0524 123.3326 117.6179 118.8397 116.4369 124.348 119.2125 121.7004 118.3034 119.9856 116.0239 138.3584 105.6172 121.3346 109.6484 129.0157 106.952 129.0345 124.0113 112.3048 115.0448 132.6502 111.0601 110.0921 104.7912 110.2012 110.7672 109.8066 104.6621 111.033 111.0657 109.7564 109.6152 110.5457 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 6 6 22 22 15 15 15 23 23 16 16 16 21 21 19 19 19 19 12 12 1 1 13 13 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 9 9 11 11 8 8 11 11 8 8 9 9 1 1 7 7 7 7 16 16 7 7 12 12 6 6 24 24 5 5 9 9 2 2 8 8 3 3 9 9 16 16 20 20 16 16 19 19 18 18 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 6 6 6 8 8 15 15 22 22 22 16 16 23 23 23 19 19 21 21 12 12 19 19 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 13 14 7 15 8 17 35 36 37 9 18 38 39 40 5 18 20 34 9 17 4 18 11 24 11 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-0.0441 -179.5212 0.0916 -179.7379 179.6016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 294.1968999999998 AuxInfo=1/0/N:13,14,22,23,11,20,10,21,17,7,18,12,15,9,8,16,19,6,5,2,3,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:40OOOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s7;s6;s7s10;s5s9;s6;s6;s2s8;s3s9;s12s15;s16;s4s5s18;s18;s4s20;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854284 0.000000 5.115304 6.420662 0.000000 7.703190 7.057682 4.787644 0.000000 5.566870 4.679570 4.243991 2.378333 0.000000 1.486351 4.306152 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13230 0.85932 0.93944 0.92299 1.06100 1.09199 1.29601 0.23907 0.29634 0.47044 1.13227 0.85939 0.94391 0.88891 0.99814 1.14789 1.30793 0.14743 0.34388 0.46986 1.13227 0.85937 0.94193 0.89084 1.17676 0.98458 1.29823 0.37435 0.15671 0.47640 1.13241 0.85920 0.95985 0.89925 1.02667 1.15166 1.24058 0.18114 0.30051 0.45167 1.15970 0.83032 0.87973 0.77430 0.91803 1.13526 0.88825 -0.12474 0.23074 0.28446 1.17450 0.81385 0.75439 0.47178 0.89002 0.70837 0.91028 -0.00797 0.00289 0.02323 1.17420 0.81382 0.73990 0.46067 0.90914 0.91545 0.83135 -0.23307 -0.10784 0.21912 1.17430 0.81370 0.76031 0.36096 0.79529 0.93637 0.84657 0.03533 0.10060 0.21053 1.17421 0.81375 0.74094 0.48429 0.90487 0.90846 0.83456 -0.16965 -0.12146 0.23164 1.17433 0.81400 0.74739 0.51238 0.92429 0.90546 0.80007 -0.01932 0.16722 0.23820 1.17435 0.81392 0.75437 0.52428 0.95664 0.90488 0.76875 0.03084 0.12336 0.22702 1.17435 0.81381 0.75795 0.41395 0.87142 0.91968 0.79678 0.01416 0.06442 0.22777 1.17422 0.81423 0.72832 0.69576 0.88380 0.93203 0.91262 0.16038 0.22526 0.20829 1.17422 0.81423 0.72836 0.68159 0.93260 0.93008 0.86688 0.23766 0.22581 0.12525 1.17435 0.81381 0.77027 0.31827 0.89788 0.84756 0.82545 -0.06678 0.02897 0.21095 1.17436 0.81372 0.76975 0.30237 0.95721 0.78294 0.82272 -0.05000 -0.03893 0.19025 1.17429 0.81396 0.74619 0.57558 0.90701 0.94628 0.79483 0.15600 0.20791 0.23035 1.17417 0.81396 0.74002 0.44064 0.91873 0.89727 0.85829 -0.13494 -0.03208 0.26510 1.17434 0.81393 0.77420 0.34444 0.79201 0.91522 0.84163 -0.01751 0.27806 0.19752 1.17426 0.81411 0.74687 0.51461 0.88210 0.95606 0.82815 0.01484 0.14505 0.27238 1.17445 0.81404 0.77315 0.49038 0.94682 0.76797 0.83610 0.12995 0.05146 0.22993 1.17434 0.81417 0.75427 0.67582 0.68151 0.98323 0.97743 0.05965 0.18223 0.19987 1.17433 0.81426 0.75204 0.68506 0.86362 0.80853 0.97704 0.14211 0.13366 0.18236 0.51857 0.24410 0.50730 0.21106 0.51333 0.27704 0.51183 0.25592 0.51103 0.24802 0.51284 0.26075 0.51230 0.26665 0.51132 0.24428 0.50662 0.19963 0.52035 0.21584 0.51888 0.20986 0.51661 0.25703 0.51514 0.24836 0.51798 0.25888 0.51417 0.24787 0.51634 0.24518 0.51724 0.25007 -1.9781 -6.7866 -0.1066 7.0698 -109.4112 -129.2545 -135.9903 -16.6999 -0.6879 0.7402 15.4741 -4.3692 -11.1049 -16.6999 -0.6879 0.7402 23.3621 -71.3166 69.7010 -1.9297 -60.6976 22.1047 0.0148 -0.6418 14.9109 0.8738 -6446.7578 -2460.0337 -373.8343 -96.0213 -91.5114 3.2801 -26.3432 -114.1704 -49.1055 -1553.5159 -1310.2881 -501.4834 -15.4646 -37.2471 44.9354 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 0 294.1968999999998 AuxInfo=1/0/N:13,14,22,23,11,20,10,21,17,7,18,12,15,9,8,16,19,6,5,2,3,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:40OOOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s7;s6;s7s10;s5s9;s6;s6;s2s8;s3s9;s12s15;s16;s4s5s18;s18;s4s20;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827582 0.000000 5.242285 6.552496 0.000000 7.771951 7.158637 4.825007 0.000000 5.617407 4.771436 4.298543 2.387400 0.000000 1.517890 4.275780 5.129444 8.469385 6.524790 0.000000 2.465001 3.792967 2.902761 5.618109 3.802835 2.908461 0.000000 1.399865 2.500064 4.315271 6.378617 4.222170 2.493369 1.418339 0.000000 3.777362 4.291784 2.418809 4.168327 2.519200 4.333390 1.452368 2.478712 0.000000 2.451765 5.120692 4.003408 7.931998 6.270790 1.517449 2.475972 2.816138 3.820462 0.000000 2.795896 4.936948 2.760375 6.629276 5.103654 2.504104 1.474029 2.442546 2.598311 1.363822 0.000000 4.233288 3.716172 3.741800 3.615878 1.390370 5.152680 2.497528 2.835403 1.462301 4.970591 3.888996 0.000000 2.405862 4.994232 6.481055 9.891186 7.884958 1.535269 4.292665 3.706334 5.741141 2.542755 3.753884 6.496430 0.000000 2.472807 4.638327 5.439053 8.606966 6.729983 1.545143 3.493913 3.132966 4.705896 2.539791 3.297389 5.442705 2.554200 0.000000 2.408386 1.401977 5.169132 6.038390 3.683757 3.763385 2.495997 1.438297 2.892247 4.252402 3.787717 2.461040 4.809296 4.197157 0.000000 5.032434 5.735656 1.395383 3.641726 2.905249 5.305604 2.573133 3.839186 1.449866 4.470616 3.138296 2.485031 6.726205 5.595858 4.338652 0.000000 3.682561 2.390024 4.919911 4.773063 2.386789 4.899971 2.858435 2.436693 2.502717 5.112011 4.319370 1.425958 6.081458 5.214371 1.391911 3.798617 0.000000 6.241741 6.466664 2.485439 2.340087 2.494085 6.648495 3.836091 4.944985 2.471214 5.879533 4.545787 2.808900 8.081350 6.858577 5.123149 1.415007 4.234492 0.000000 6.364817 5.944063 3.746917 1.419154 1.318769 7.055470 4.202847 4.976436 2.756311 6.545578 5.261631 2.279387 8.472257 7.241313 4.738054 2.424665 3.566392 1.443677 0.000000 7.668584 7.903451 3.299862 2.315480 3.609952 7.982492 5.232937 6.394365 3.916462 7.101551 5.770059 4.209435 9.412506 8.145377 6.574345 2.688956 5.623478 1.461759 2.314557 0.000000 8.407824 8.195056 4.558796 1.411557 3.513208 8.901887 6.067263 7.057080 4.645189 8.160027 6.823256 4.506734 10.341554 9.032820 6.966316 3.690837 5.819296 2.281273 2.252919 1.376324 0.000000 2.925983 1.479347 7.312466 8.275673 5.910930 4.369773 4.463295 3.119279 5.200343 5.286676 5.334335 4.810546 4.652344 5.061191 2.465921 6.635889 3.567230 7.472200 7.041613 8.915190 9.272309 0.000000 6.662398 7.987490 1.467412 5.125829 5.239000 6.408221 4.362903 5.771981 3.781459 5.193281 4.072702 4.965493 7.720409 6.604590 6.600199 2.486433 6.245444 2.945312 4.379332 3.080055 4.453050 8.777757 0.000000 3.403723 6.152835 4.465973 8.752468 7.233567 2.250430 3.480315 3.896057 4.737910 1.095926 2.149009 5.972985 2.743490 3.171226 5.327577 5.182679 6.182454 6.594705 7.399016 7.706302 8.853239 6.191467 5.455702 0.000000 3.859538 5.878141 2.123158 6.476541 5.300302 3.502275 2.206485 3.406275 2.846494 2.133644 1.089193 4.264750 4.630389 4.243599 4.647954 2.880205 4.961151 4.248241 5.200404 5.293039 6.461388 6.276102 3.267550 2.487031 0.000000 3.391283 6.039362 6.808254 10.572010 8.679267 2.175969 4.975791 4.599557 6.413375 2.839245 4.185725 7.304966 1.104816 2.822125 5.790319 7.244928 7.012661 8.636055 9.161186 9.897623 10.912749 5.749722 7.917612 2.652443 4.925202 0.000000 2.625719 4.746756 7.291090 10.349031 8.219443 2.180569 4.874634 4.013381 6.280844 3.492876 4.600016 6.838732 1.103559 2.785083 4.865289 7.391665 6.216324 8.692981 8.937004 10.071755 10.913318 4.312039 8.577714 3.814828 5.559376 1.791452 0.000000 2.652008 5.129308 6.609493 9.984638 7.988226 2.183286 4.436331 3.878831 5.864342 2.769984 3.858400 6.610163 1.103140 3.512668 4.939064 6.845234 6.192834 8.188533 8.573785 9.512095 10.435124 4.550323 7.864469 2.870938 4.632754 1.793541 1.793954 0.000000 2.704300 4.396695 6.396120 9.153490 7.144853 2.190357 4.207512 3.513515 5.372564 3.493853 4.246435 5.872516 2.774771 1.104579 4.287801 6.398930 5.398474 7.590102 7.803767 8.918292 9.703834 4.771791 7.600123 4.129690 5.250811 3.138433 2.548537 3.783962 0.000000 3.442223 5.741136 5.751978 9.307963 7.583485 2.184029 4.258066 4.124667 5.445440 2.818302 3.740967 6.330474 2.842040 1.105199 5.268144 6.138161 6.235481 7.429169 7.966130 8.621832 9.602763 6.105760 6.754708 3.090222 4.520392 2.662430 3.186930 3.850710 1.797027 0.000000 2.739880 4.498752 4.754096 7.688142 5.907724 2.193411 3.008143 2.875694 3.989088 2.774530 3.072565 4.704422 3.511093 1.103513 3.851070 4.809505 4.634432 5.992430 6.360637 7.251893 8.102471 5.218603 5.895351 3.557618 3.961678 3.841194 3.782651 4.352125 1.796764 1.787479 0.000000 4.561916 2.605287 5.870883 4.857308 2.566788 5.860845 3.950279 3.433430 3.481989 6.174867 5.410110 2.168459 6.964796 6.109840 2.156146 4.652535 1.091938 4.832896 3.877457 6.115214 6.072367 3.792763 7.129664 7.249406 6.036503 7.934140 6.985188 7.064389 6.161326 7.157711 5.533314 0.000000 8.230251 8.747273 3.369278 3.348583 4.650204 8.373455 5.767516 7.037268 4.588103 7.352646 6.057200 5.113998 9.777337 8.532789 7.383432 3.204435 6.539728 2.305301 3.378066 1.085686 2.178216 9.710453 2.674883 7.824105 5.421520 10.161413 10.514495 9.875051 9.385299 8.888892 7.665843 7.108673 0.000000 9.489033 9.186553 5.546904 2.114728 4.443011 9.985567 7.153875 8.132566 5.730496 9.229645 7.891278 5.532414 11.427135 10.092122 7.992714 4.759145 6.800285 3.357740 3.255248 2.258714 1.086684 10.274318 5.267668 9.900202 7.490628 11.990363 11.998543 11.515953 10.756533 10.645372 9.144850 6.961499 2.721726 0.000000 2.245850 2.138650 7.119844 8.731501 6.396268 3.539311 4.242324 2.904598 5.245513 4.552375 4.840079 5.159365 3.612311 4.367640 2.786131 6.644103 4.088473 7.646635 7.417443 9.100746 9.609295 1.101789 8.581928 5.368708 5.819635 4.707981 3.266051 3.493256 4.103455 5.341662 4.720471 4.543901 9.805950 10.649373 0.000000 3.473775 2.130597 7.329796 8.075207 5.786743 4.933024 4.625852 3.459085 5.225472 5.605131 5.501698 4.780968 5.211465 5.822473 2.769469 6.605886 3.617758 7.363717 6.894669 8.766238 9.076663 1.107116 8.779224 6.474891 6.325321 6.314275 5.024979 4.900358 5.677919 6.850013 5.937556 3.781162 9.570624 10.051693 1.811654 0.000000 3.814943 2.056876 8.340694 9.051996 6.677795 5.171579 5.481854 4.103575 6.178971 6.233750 6.363876 5.668534 5.302290 5.700461 3.336238 7.625081 4.329232 8.404868 7.874458 9.841415 10.121282 1.100471 9.802430 7.116982 7.334046 6.368940 4.760126 5.260091 5.220175 6.729197 5.902927 4.342724 10.672497 11.098159 1.812403 1.806214 0.000000 6.806953 8.468225 2.044710 6.219422 6.194226 6.314192 4.720346 6.111674 4.449852 5.002277 4.090647 5.762192 7.522723 6.501154 7.114522 3.337765 6.945317 4.004827 5.422524 4.168047 5.540757 9.166777 1.100137 5.054224 3.202593 7.571416 8.444187 7.685320 7.555497 6.480285 5.902898 7.896926 3.669749 6.323463 8.843835 9.218237 10.198790 0.000000 7.138570 8.262873 2.129951 4.846476 5.208250 6.906314 4.829963 6.181648 4.093209 5.831764 4.733636 5.107781 8.299449 6.877592 6.893801 2.770540 6.423343 2.898559 4.260269 2.798636 4.090836 9.198781 1.104523 6.170385 4.088138 8.495530 9.085517 8.555185 7.819774 7.020609 6.046179 7.232056 2.355495 4.832728 9.066476 9.271797 10.174515 1.803261 0.000000 7.294412 8.489694 2.130586 4.990378 5.408265 7.153570 4.943471 6.349150 4.234019 5.885025 4.704680 5.299837 8.412525 7.504528 7.089498 2.873519 6.629660 3.010990 4.425831 2.826892 4.166151 9.220664 1.104824 6.118823 3.811393 8.654350 9.294364 8.434563 8.493694 7.704642 6.830824 7.454699 2.248972 4.882703 9.078187 9.094671 10.267970 1.801943 1.815805 0.000000 0.4711758 0.1761448 0.1338523 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= 255 255 255 257 257 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12902 LenP2D= 41040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.02D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1050.02557006921 -1050.10925436326 -0.083684294042 -1050.28289136127 -0.173636998012 -1049.76269393737 0.520197423900 -1050.28613555845 -0.523441621087 -1050.34684908486 -0.060713526404 -1050.34749915356 -0.000650068696 -1050.34761782525 -0.000118671690 -1050.34762769946 -0.000009874211 -1050.34763256791 -0.000004868456 -1050.34764133602 -0.000008768105 -1050.34764733037 -0.000005994351 -1050.34764629188 0.000001038494 -1050.34764748505 -0.000001193177 -1050.34764749413 -0.000000009074 -1050.34764749462 -0.000000000495 -1050.34764749468 -0.000000000055 -1050.34764749470 -0.000000000025 -1050.34764749471 -0.000000000007 -1050.34764749 19 1.046478255941e+03 -6.310552976556e+03 2.284119245235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. -7.78240030e-01 -2.67003846e+00 -4.19232853e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 7 6 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 -0.001426146 -0.006932323 -0.007291588 -0.004675163 0.007695889 0.000993719 0.002578645 -0.012651115 0.000561979 0.005466174 -0.002561945 0.000211912 0.007896756 -0.003732428 0.000662875 -0.009180739 0.000973719 0.000670641 0.012105862 -0.011956248 0.001611264 0.005336594 0.026303025 0.004585418 0.001334199 -0.000489159 -0.001341836 -0.018287732 -0.004604208 -0.002008148 0.015849922 -0.002901243 -0.006680615 0.006339339 0.014835105 0.001952378 -0.007035208 -0.004491931 -0.003983303 -0.000521687 -0.000282583 0.009052792 0.006817898 -0.010752935 -0.000964608 -0.017445290 0.013181746 -0.001735504 0.019473290 -0.004628284 -0.000354617 0.015487479 0.014558124 0.002063448 -0.023165968 0.005544411 -0.001478333 -0.009455808 -0.007398780 -0.000807767 0.004485484 0.015160443 0.001279970 -0.006957319 0.016058254 0.000251722 -0.010453165 -0.005935344 -0.000450131 -0.000777888 -0.006001586 -0.003230323 -0.006196118 0.002950376 0.002325415 -0.002892068 -0.006336862 0.001409704 -0.001644831 0.003236998 0.003913672 0.002940180 -0.000766609 -0.002926174 -0.005640008 0.004294256 -0.000244193 -0.002333313 -0.006568883 0.000191555 0.004637030 -0.000565282 0.000645354 -0.000781824 -0.002401702 0.000116658 0.007813720 -0.008081801 0.000021212 0.013807557 -0.004731034 0.000547027 -0.006504485 -0.000002494 0.001230321 -0.005586632 0.000363955 -0.001432106 -0.007900590 0.001353497 -0.000315468 0.005924838 -0.006223559 0.000387854 0.004786319 -0.002512967 0.004354535 0.005780696 -0.002998492 -0.003796710 0.026303025 0.007408651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1050.36559226499 -1050.36625209710 -0.000659832110 -1050.36625258691 -0.000000489807 -1050.36625250599 0.000000080916 -1050.36625540196 -0.000002895964 -1050.36636325452 -0.000107852567 -1050.36636767723 -0.000004422711 -1050.36636739808 0.000000279156 -1050.36636770801 -0.000000309930 -1050.36636771468 -0.000000006669 -1050.36636771555 -0.000000000873 -1050.36636771569 -0.000000000141 -1050.36636771576 -0.000000000066 -1050.36636772 13 1.045428699856e+03 -6.261013800742e+03 2.260060870883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. (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 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 -18.823481 -18.813322 -18.792039 -18.776991 -13.995105 -9.991378 -9.987340 -9.976587 -9.967817 -9.967372 -9.965411 -9.962509 -9.946193 -9.932690 -9.932467 -9.930580 -9.923671 -9.922758 -9.905463 -9.904004 -9.898807 -9.893921 -9.889198 -1.016867 -0.989643 -0.971876 -0.947121 -0.871045 -0.777349 -0.758999 -0.748964 -0.718145 -0.708312 -0.679689 -0.662221 -0.644950 -0.629887 -0.625636 -0.599064 -0.568232 -0.560383 -0.550824 -0.541906 -0.498730 -0.496395 -0.474696 -0.465395 -0.453001 -0.443892 -0.434070 -0.431064 -0.414066 -0.411563 -0.409997 -0.406357 -0.404309 -0.395813 -0.392801 -0.381658 -0.372205 -0.366573 -0.359191 -0.356388 -0.350830 -0.347528 -0.333291 -0.329581 -0.325933 -0.321993 -0.318703 -0.309111 -0.302210 -0.296677 -0.273137 -0.263358 -0.258200 -0.248901 -0.230859 -0.216923 -0.213235 -0.190928 -0.172667 -0.085713 -0.047794 -0.035333 -0.010303 0.015196 0.023170 0.037194 0.062222 0.063230 0.069650 0.080430 0.087793 0.099753 0.104801 0.117464 0.118217 0.124134 0.128123 0.129550 0.135408 0.138757 0.143490 0.152181 0.158369 0.161130 0.162333 0.168203 0.174908 0.179634 0.183325 0.187588 0.191646 0.194674 0.198876 0.200766 0.207579 0.210708 0.213559 0.218970 0.227510 0.235362 0.242496 0.245768 0.253346 0.258619 0.265080 0.269435 0.277371 0.281499 0.287163 0.295349 0.301724 0.305444 0.308357 0.316392 0.321438 0.327438 0.329709 0.334893 0.344011 0.346700 0.355526 0.357085 0.361954 0.364294 0.365922 0.373576 0.378954 0.386497 0.390512 0.393743 0.397562 0.405895 0.410712 0.420253 0.428240 0.434432 0.438561 0.447409 0.455240 0.461825 0.469281 0.483780 0.492788 0.494896 0.507659 0.519384 0.523924 0.534249 0.538991 0.556345 0.577335 0.603863 0.610398 0.620907 0.626771 0.647246 0.662239 0.669798 0.685355 0.688517 0.699403 0.704506 0.716974 0.754171 0.756579 0.777460 0.791289 0.825736 0.827985 0.836647 0.848727 0.859477 0.863204 0.897448 0.902927 0.908203 0.914412 0.943068 0.943581 0.955322 0.966402 0.975491 0.990407 1.003815 1.006412 1.033916 1.043286 1.053807 1.060682 1.067106 1.073036 1.085979 1.100708 1.106580 1.109232 1.113948 1.132688 1.134461 1.145410 1.161593 1.172187 1.176326 1.196650 1.206596 1.221070 1.246767 1.271797 1.277075 1.300801 1.308105 1.363433 1.406717 1.447386 1.505020 1.740806 1.761672 1.813875 1.838527 22.270678 22.441447 22.484831 22.492176 22.509299 22.530556 22.545347 22.569630 22.611072 22.619378 22.634519 22.642594 22.657701 22.696174 22.738931 22.748096 22.753793 22.803763 31.576082 41.524739 41.548307 41.570055 41.587577 29.115319 29.115987 29.115768 29.117231 22.044911 15.955759 15.953226 15.961141 15.958207 15.953742 15.955870 15.955050 15.954335 15.952517 15.958430 15.953427 15.953709 15.954370 15.953530 15.954722 15.952321 15.955536 15.955657 2.456581 2.549142 2.431133 2.580565 1.915609 1.668002 1.757693 1.608860 1.656062 1.696322 1.818514 1.672030 1.702652 1.359281 1.651387 1.745328 1.628328 1.674909 1.570834 1.605359 1.666026 1.507324 1.630401 1.631842 1.437874 1.662725 1.219165 1.529915 1.580171 1.227736 1.217269 1.341681 1.345260 1.310808 1.350198 1.371655 1.455432 1.309067 1.268663 1.202828 1.453013 1.136955 1.648878 1.375058 2.100797 1.469801 1.511880 1.382076 2.070243 1.772096 1.745158 1.789542 1.902982 1.690835 1.837029 1.931777 1.664592 1.835487 1.680756 1.679880 1.702034 1.828367 1.733579 1.724216 1.887862 2.110126 1.440295 2.033698 1.979182 2.007865 1.247312 1.474168 1.433559 1.327873 1.767657 1.455969 1.245064 1.310867 1.540459 1.788918 1.333232 1.536973 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2.830813 2.768850 2.789384 2.611366 2.810108 2.887416 2.748897 2.906375 2.952423 2.811661 2.910264 2.928904 2.929715 2.958959 2.855656 3.270344 2.978593 2.948929 2.908448 2.992953 4.164635 5.388997 5.390863 5.474717 5.498113 57.410720 57.398516 57.409126 57.394043 57.405996 57.392396 57.404560 57.407253 57.408606 57.396041 57.398155 57.395041 57.401567 57.396794 57.403516 57.393590 57.394560 57.381725 80.067029 105.843031 105.842247 105.841173 105.840183 1.045428699856D+03 PT14869.900S Sun Mar 4 12:33:40 2018 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 O O O O N C 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 -0.308897 -0.239616 -0.291428 -0.202939 0.023962 0.258663 0.277261 -0.033955 0.198387 -0.264021 -0.278413 -0.054292 -0.734902 -0.716687 0.179264 0.275608 -0.552399 0.058845 -0.113835 -0.348435 -0.214255 -0.502516 -0.533003 0.237329 0.281639 0.209631 0.232252 0.240950 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13236 0.85929 0.94339 0.92919 1.04969 1.08262 1.28559 0.25577 0.29594 0.46374 1.13232 0.85942 0.94221 0.90575 1.09911 1.18860 1.14193 0.26058 0.37030 0.37687 1.13230 0.85939 0.94211 0.89900 1.17339 0.97408 1.29099 0.37313 0.17157 0.47274 1.13242 0.85920 0.95978 0.90165 1.01577 1.15715 1.23894 0.18796 0.30688 0.45096 1.15968 0.83032 0.88031 0.76805 0.92030 1.13307 0.89387 -0.13007 0.22619 0.27996 1.17456 0.81386 0.75226 0.49665 0.89220 0.68644 0.90217 -0.00211 0.00927 0.02202 1.17425 0.81386 0.73899 0.48931 0.89709 0.90637 0.82425 -0.23757 -0.07794 0.21134 1.17438 0.81370 0.76207 0.39374 0.78172 0.93353 0.83004 0.04434 0.09140 0.20184 1.17427 0.81377 0.74020 0.51521 0.89915 0.89636 0.82660 -0.17436 -0.12716 0.22490 1.17439 0.81404 0.74843 0.52594 0.90991 0.88489 0.80754 -0.01077 0.17848 0.21545 1.17438 0.81397 0.75444 0.53501 0.94398 0.88488 0.78542 0.03622 0.13753 0.22184 1.17436 0.81384 0.75747 0.42119 0.87078 0.90679 0.80240 0.00439 0.07277 0.22451 1.17423 0.81426 0.72667 0.70777 0.86733 0.92663 0.92374 0.14626 0.21716 0.22613 1.17425 0.81427 0.72684 0.69230 0.93624 0.92411 0.85234 0.24300 0.21440 0.12075 1.17440 0.81387 0.76429 0.36180 0.87838 0.84390 0.82558 -0.07029 0.01529 0.20602 1.17443 0.81375 0.76686 0.35957 0.94662 0.76749 0.81363 -0.04289 -0.02758 0.19188 1.17433 0.81395 0.74970 0.57981 0.90561 0.94423 0.78289 0.15817 0.20676 0.23220 1.17421 0.81398 0.74089 0.44780 0.91082 0.89348 0.85045 -0.13622 -0.02767 0.25681 1.17435 0.81393 0.77404 0.34811 0.78826 0.91275 0.84508 -0.01517 0.27293 0.19856 1.17429 0.81414 0.74565 0.52990 0.87476 0.94384 0.82818 0.01590 0.14247 0.27347 1.17447 0.81407 0.77191 0.49632 0.93803 0.77231 0.82637 0.12180 0.05302 0.22701 1.17437 0.81431 0.74803 0.69258 0.83000 0.97835 0.81906 0.13715 0.19764 0.13252 1.17436 0.81431 0.74991 0.68748 0.85063 0.81266 0.97024 0.14132 0.13574 0.18689 0.51410 0.25735 0.51130 0.21140 0.50873 0.28358 0.50909 0.25919 0.50881 0.25458 0.50868 0.26012 0.50822 0.27675 0.50943 0.24497 0.50801 0.19739 0.51412 0.23112 0.51078 0.22438 0.50889 0.23028 0.51270 0.27260 0.51418 0.25566 0.51256 0.24700 0.51208 0.25125 0.51339 0.25785 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 O O O O N C 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 -0.297582 -0.277101 -0.288701 -0.210712 0.038327 0.252683 0.260042 -0.026765 0.211056 -0.248300 -0.287670 -0.048504 -0.730188 -0.698497 0.186774 0.236229 -0.547658 0.075447 -0.112838 -0.342621 -0.195328 -0.524004 -0.523545 0.228550 0.277301 0.207687 0.231714 0.236615 0.231197 0.215033 0.245598 0.294598 0.254756 0.264836 0.260829 0.214704 0.230166 0.240442 0.236672 0.228760 0.00000 -3.27744249e-01 -2.51255786e+00 -5.85826587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8330 -6.3863 -1.4890 6.6103 -110.2429 -125.7223 -136.0490 -15.3907 1.2270 -3.6619 13.7619 -1.7176 -12.0443 -15.3907 1.2270 -3.6619 57.5787 -53.0722 50.0762 -0.6442 -68.6944 3.6026 3.7029 1.7022 -9.2071 11.8672 -6414.8917 -2507.0487 -424.5561 -82.8502 -99.6763 -50.0462 -72.8483 -130.7994 -64.0299 -1548.4743 -1326.6788 -515.7361 -54.2257 -12.1682 38.1759 0 -1050.3663677 7.821E-9 3.307E-5 10.2316144,-1.2769773,-8.9546372,-11.4425967,0.9122076,-2.72253 C01 [X(C18H17N1O4)] -0.3277442 -2.5125579 -0.5858266 @ 0.000074818 0.000074417 0.000026726 -0.000054572 0.000023646 -0.000003023 0.000016144 -0.000040706 0.000038890 0.000038040 -0.000029582 0.000064509 -0.000036767 -0.000020110 -0.000013107 -0.000005716 -0.000105050 -0.000061416 0.000005570 -0.000007337 0.000013439 -0.000105988 -0.000056409 -0.000016561 -0.000007509 -0.000036323 -0.000014347 -0.000026493 0.000028112 0.000027454 -0.000000676 0.000014585 -0.000000929 0.000048875 0.000037914 -0.000011004 0.000017939 0.000027123 0.000020444 0.000000284 0.000005923 0.000030599 0.000042099 0.000013296 0.000034230 0.000003781 0.000069053 -0.000048883 -0.000020626 -0.000008133 -0.000024830 0.000030623 -0.000009318 -0.000082665 -0.000021570 -0.000022573 0.000036630 -0.000047584 -0.000038784 0.000112971 -0.000003110 0.000076714 -0.000111333 0.000035266 0.000019032 -0.000008922 -0.000011234 0.000027546 -0.000017899 0.000008188 0.000006858 -0.000004183 -0.000004063 -0.000002365 0.000003624 0.000001345 0.000000960 -0.000003309 0.000001197 -0.000009988 -0.000002373 -0.000004732 -0.000000049 0.000004500 0.000003333 -0.000011334 -0.000002007 0.000006135 0.000003912 0.000002727 -0.000005546 -0.000000131 -0.000004719 -0.000000887 0.000002762 0.000017441 0.000017825 0.000015087 0.000014592 -0.000009183 -0.000010699 -0.000016816 0.000019415 -0.000029283 -0.000014833 -0.000008513 0.000000731 0.000008837 0.000010018 -0.000010163 0.000019647 -0.000002079 0.000002203 -0.000006934 -0.000002908 -0.000003982 -0.000008905 -0.000001141 0.000002445 0.000001741 294.1968999999998 AuxInfo=1/0/N:13,14,22,23,11,20,10,21,17,7,18,12,15,9,8,16,19,6,5,2,3,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:40OOOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s7;s6;s7s10;s5s9;s6;s6;s2s8;s3s9;s12s15;s16;s4s5s18;s18;s4s20;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000266046 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:13,14,22,23,11,20,10,21,17,7,18,12,15,9,8,16,19,6,5,2,3,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:40OOOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s7;s6;s7s10;s5s9;s6;s6;s2s8;s3s9;s12s15;s16;s4s5s18;s18;s4s20;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8239.inp" -scrdir="/scratch/" chk=000266046-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 000266046 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 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000053 0.035652 0.010178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.956824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.1578498902 264 620 264 82 82 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 40 40 40 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 0 294.1968999999998 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7.055471 4.202847 4.976437 2.756311 6.545578 5.261631 2.279387 8.472258 7.241313 4.738054 2.424665 3.566392 1.443678 0.000000 7.668584 7.903451 3.299863 2.315479 3.609952 7.982492 5.232937 6.394366 3.916462 7.101551 5.770060 4.209435 9.412507 8.145377 6.574346 2.688956 5.623478 1.461760 2.314557 0.000000 8.407823 8.195056 4.558796 1.411557 3.513209 8.901886 6.067262 7.057080 4.645188 8.160026 6.823256 4.506734 10.341554 9.032819 6.966316 3.690836 5.819296 2.281273 2.252918 1.376323 0.000000 2.925983 1.479347 7.312466 8.275673 5.910930 4.369774 4.463296 3.119280 5.200345 5.286676 5.334336 4.810546 4.652345 5.061191 2.465921 6.635890 3.567230 7.472200 7.041613 8.915190 9.272309 0.000000 6.662398 7.987490 1.467412 5.125829 5.239000 6.408221 4.362903 5.771981 3.781458 5.193281 4.072701 4.965493 7.720409 6.604590 6.600199 2.486433 6.245444 2.945312 4.379332 3.080056 4.453050 8.777758 0.000000 3.403723 6.152835 4.465972 8.752467 7.233567 2.250429 3.480315 3.896057 4.737911 1.095925 2.149009 5.972984 2.743490 3.171226 5.327577 5.182679 6.182453 6.594705 7.399017 7.706303 8.853239 6.191467 5.455702 0.000000 3.859539 5.878141 2.123158 6.476541 5.300302 3.502275 2.206486 3.406275 2.846494 2.133644 1.089192 4.264750 4.630389 4.243599 4.647955 2.880206 4.961151 4.248241 5.200405 5.293040 6.461388 6.276103 3.267550 2.487030 0.000000 3.391282 6.039362 6.808253 10.572009 8.679266 2.175968 4.975791 4.599556 6.413375 2.839245 4.185725 7.304965 1.104816 2.822124 5.790319 7.244928 7.012660 8.636054 9.161186 9.897623 10.912748 5.749722 7.917612 2.652442 4.925202 0.000000 2.625719 4.746755 7.291089 10.349030 8.219442 2.180568 4.874634 4.013381 6.280844 3.492876 4.600016 6.838732 1.103559 2.785083 4.865289 7.391665 6.216324 8.692981 8.937004 10.071755 10.913317 4.312039 8.577714 3.814827 5.559376 1.791452 0.000000 2.652008 5.129308 6.609493 9.984637 7.988226 2.183286 4.436331 3.878831 5.864342 2.769984 3.858400 6.610163 1.103140 3.512668 4.939064 6.845234 6.192834 8.188532 8.573785 9.512095 10.435123 4.550323 7.864469 2.870938 4.632754 1.793541 1.793954 0.000000 2.704300 4.396694 6.396120 9.153489 7.144852 2.190358 4.207513 3.513514 5.372564 3.493854 4.246436 5.872516 2.774772 1.104579 4.287801 6.398930 5.398473 7.590101 7.803767 8.918292 9.703833 4.771791 7.600122 4.129690 5.250811 3.138433 2.548538 3.783963 0.000000 3.442223 5.741136 5.751978 9.307963 7.583485 2.184029 4.258066 4.124667 5.445441 2.818302 3.740967 6.330474 2.842040 1.105199 5.268145 6.138161 6.235481 7.429169 7.966130 8.621832 9.602763 6.105761 6.754708 3.090222 4.520392 2.662430 3.186931 3.850710 1.797027 0.000000 2.739880 4.498752 4.754096 7.688142 5.907724 2.193411 3.008144 2.875694 3.989089 2.774530 3.072565 4.704421 3.511093 1.103512 3.851071 4.809506 4.634432 5.992430 6.360637 7.251893 8.102471 5.218604 5.895351 3.557617 3.961678 3.841194 3.782651 4.352125 1.796763 1.787479 0.000000 4.561916 2.605287 5.870883 4.857307 2.566788 5.860845 3.950278 3.433430 3.481989 6.174866 5.410110 2.168459 6.964796 6.109839 2.156145 4.652535 1.091938 4.832896 3.877457 6.115214 6.072367 3.792763 7.129664 7.249405 6.036503 7.934139 6.985188 7.064389 6.161325 7.157710 5.533313 0.000000 8.230252 8.747273 3.369278 3.348583 4.650204 8.373456 5.767516 7.037268 4.588102 7.352646 6.057200 5.113998 9.777338 8.532789 7.383432 3.204435 6.539728 2.305302 3.378066 1.085686 2.178215 9.710454 2.674884 7.824105 5.421520 10.161413 10.514495 9.875051 9.385299 8.888892 7.665843 7.108673 0.000000 9.489033 9.186553 5.546904 2.114728 4.443011 9.985567 7.153874 8.132566 5.730495 9.229645 7.891278 5.532414 11.427135 10.092122 7.992714 4.759145 6.800285 3.357741 3.255248 2.258714 1.086685 10.274318 5.267668 9.900202 7.490628 11.990363 11.998543 11.515953 10.756532 10.645372 9.144850 6.961499 2.721725 0.000000 2.245850 2.138650 7.119844 8.731501 6.396268 3.539312 4.242324 2.904599 5.245514 4.552376 4.840080 5.159365 3.612312 4.367641 2.786131 6.644104 4.088473 7.646635 7.417444 9.100747 9.609295 1.101789 8.581929 5.368708 5.819636 4.707981 3.266051 3.493256 4.103456 5.341662 4.720472 4.543901 9.805951 10.649373 0.000000 3.473775 2.130597 7.329795 8.075206 5.786742 4.933024 4.625852 3.459085 5.225473 5.605131 5.501698 4.780968 5.211465 5.822473 2.769469 6.605886 3.617758 7.363716 6.894669 8.766238 9.076663 1.107116 8.779224 6.474891 6.325321 6.314274 5.024978 4.900358 5.677919 6.850013 5.937556 3.781161 9.570623 10.051693 1.811653 0.000000 3.814942 2.056875 8.340693 9.051995 6.677794 5.171579 5.481853 4.103574 6.178971 6.233750 6.363876 5.668534 5.302290 5.700460 3.336237 7.625081 4.329232 8.404867 7.874457 9.841415 10.121282 1.100470 9.802430 7.116982 7.334046 6.368939 4.760125 5.260090 5.220175 6.729197 5.902926 4.342723 10.672497 11.098158 1.812402 1.806214 0.000000 6.806953 8.468225 2.044711 6.219422 6.194226 6.314192 4.720346 6.111674 4.449851 5.002277 4.090647 5.762191 7.522724 6.501155 7.114522 3.337764 6.945317 4.004826 5.422524 4.168047 5.540756 9.166777 1.100136 5.054224 3.202593 7.571417 8.444187 7.685320 7.555497 6.480285 5.902898 7.896926 3.669749 6.323463 8.843835 9.218237 10.198789 0.000000 7.138571 8.262873 2.129952 4.846477 5.208251 6.906314 4.829963 6.181648 4.093209 5.831764 4.733636 5.107781 8.299450 6.877592 6.893802 2.770540 6.423343 2.898559 4.260270 2.798637 4.090835 9.198782 1.104523 6.170385 4.088138 8.495530 9.085517 8.555185 7.819774 7.020609 6.046179 7.232056 2.355496 4.832728 9.066477 9.271797 10.174515 1.803261 0.000000 7.294412 8.489694 2.130586 4.990378 5.408265 7.153570 4.943471 6.349150 4.234018 5.885025 4.704680 5.299837 8.412525 7.504528 7.089498 2.873519 6.629659 3.010990 4.425831 2.826893 4.166150 9.220664 1.104824 6.118823 3.811393 8.654350 9.294364 8.434563 8.493694 7.704641 6.830824 7.454699 2.248973 4.882703 9.078187 9.094671 10.267969 1.801942 1.815806 0.000000 C18H17NO4 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 0 294.1968999999998 AuxInfo=1/0/N:13,14,22,23,11,20,10,21,17,7,18,12,15,9,8,16,19,6,5,2,3,4,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:40OOOON2CC3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s7;s7;s6;s7s10;s5s9;s6;s6;s2s8;s3s9;s12s15;s16;s4s5s18;s18;s4s20;s2;s3;s10;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4711758 0.1761448 0.1338523 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= 14878 NPrTT= 76779 LenC2= 12902 LenP2D= 41040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.02D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 256 256 256 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1050.06354756094 -1050.17347067490 -0.109923113951 -1050.30894507445 -0.135474399551 -1050.33185993677 -0.022914862323 -1050.36106507604 -0.029205139273 -1050.36570924625 -0.004644170210 -1050.36630654892 -0.000597302670 -1050.36635458645 -0.000048037532 -1050.36636414264 -0.000009556187 -1050.36636106623 0.000003076410 -1050.36636622356 -0.000005157326 -1050.36636328228 0.000002941275 -1050.36636670228 -0.000003420004 -1050.36636679440 -0.000000092113 -1050.36636679815 -0.000000003755 -1050.36636679831 -0.000000000161 -1050.36636679841 -0.000000000095 -1050.36636679842 -0.000000000013 -1050.36636680 18 1.045428682368e+03 -6.261013809271e+03 2.260060910214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 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= 760000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.12D+03 2.14D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.21D+02 2.74D+00. 120 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.79D+00 1.50D-01. 120 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.24D-03 3.63D-03. 89 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.44D-07 3.55D-05. 14 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.63D-11 2.32D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 4.09D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 585 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.121 5.814 240.383 3.217 6.907 114.732 727.283 43.677 543.044 11.512 38.105 185.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6131.100S Sun Mar 4 13:01:16 2018 -18.82348 -18.81332 -18.79203 -18.77698 -13.99511 -9.99137 -9.98734 -9.97659 -9.96781 -9.96737 -9.96541 -9.96252 -9.94619 -9.93269 -9.93247 -9.93058 -9.92367 -9.92275 -9.90547 -9.90401 -9.89881 -9.89392 -9.88921 -1.01686 -0.98964 -0.97187 -0.94712 -0.87104 -0.77735 -0.75900 -0.74897 -0.71814 -0.70831 -0.67969 -0.66222 -0.64495 -0.62989 -0.62564 -0.59906 -0.56823 -0.56038 -0.55082 -0.54190 -0.49873 -0.49639 -0.47469 -0.46539 -0.45300 -0.44389 -0.43407 -0.43106 -0.41406 -0.41156 -0.41000 -0.40636 -0.40431 -0.39581 -0.39280 -0.38166 -0.37220 -0.36658 -0.35919 -0.35639 -0.35083 -0.34753 -0.33329 -0.32958 -0.32593 -0.32199 -0.31870 -0.30911 -0.30221 -0.29667 -0.27314 -0.26336 -0.25820 -0.24890 -0.23086 -0.21692 -0.21323 -0.19093 -0.17267 -0.08571 -0.04780 -0.03533 -0.01031 0.01519 0.02317 0.03720 0.06223 0.06323 0.06966 0.08043 0.08779 0.09975 0.10479 0.11746 0.11821 0.12413 0.12812 0.12955 0.13541 0.13876 0.14349 0.15218 0.15837 0.16113 0.16233 0.16820 0.17491 0.17961 0.18333 0.18757 0.19164 0.19468 0.19888 0.20076 0.20758 0.21070 0.21356 0.21896 0.22751 0.23536 0.24252 0.24576 0.25336 0.25856 0.26508 0.26944 0.27736 0.28150 0.28716 0.29533 0.30170 0.30541 0.30835 0.31637 0.32144 0.32740 0.32971 0.33484 0.34399 0.34668 0.35551 0.35708 0.36194 0.36427 0.36594 0.37357 0.37897 0.38649 0.39049 0.39376 0.39756 0.40589 0.41071 0.42024 0.42825 0.43444 0.43858 0.44739 0.45524 0.46183 0.46927 0.48379 0.49279 0.49492 0.50763 0.51943 0.52395 0.53424 0.53901 0.55637 0.57731 0.60389 0.61041 0.62091 0.62678 0.64725 0.66225 0.66979 0.68536 0.68852 0.69941 0.70453 0.71699 0.75421 0.75659 0.77745 0.79129 0.82574 0.82800 0.83665 0.84873 0.85950 0.86321 0.89745 0.90294 0.90820 0.91440 0.94308 0.94357 0.95531 0.96641 0.97549 0.99042 1.00381 1.00638 1.03390 1.04328 1.05381 1.06069 1.06711 1.07303 1.08595 1.10071 1.10655 1.10920 1.11395 1.13268 1.13444 1.14540 1.16160 1.17220 1.17631 1.19665 1.20662 1.22107 1.24678 1.27177 1.27708 1.30080 1.30811 1.36341 1.40669 1.44735 1.50504 1.74081 1.76168 1.81389 1.83852 22.27068 22.44145 22.48483 22.49218 22.50930 22.53055 22.54535 22.56963 22.61107 22.61938 22.63452 22.64259 22.65770 22.69617 22.73893 22.74809 22.75379 22.80376 31.57608 41.52475 41.54831 41.57006 41.58758 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 O O O O N C 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 -0.297519 -0.277191 -0.288711 -0.210702 0.038422 0.252311 0.260112 -0.026944 0.211029 -0.248143 -0.287759 -0.048603 -0.730188 -0.698397 0.187289 0.236210 -0.547804 0.075553 -0.112956 -0.342734 -0.195314 -0.524012 -0.523520 0.228520 0.277327 0.207688 0.231717 0.236606 0.231211 0.215045 0.245634 0.294643 0.254793 0.264832 0.260843 0.214692 0.230170 0.240433 0.236660 0.228757 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 O O O O N C C C C C C C C C C C C C C C C C C -0.297519 -0.277191 -0.288711 -0.210702 0.038422 0.252311 0.260112 -0.026944 0.211029 -0.019623 -0.010432 -0.048603 -0.054177 -0.006508 0.187289 0.236210 -0.253162 0.075553 -0.112956 -0.087942 0.069518 0.181694 0.182330 0.00000 -1.71998859e-01 -2.55786911e+00 -4.36904959e-01 3.72120910e+02 5.81392973e+00 2.40382777e+02 3.21692996e+00 6.90717875e+00 1.14731829e+02 -3.1152 -0.5237 -0.0008 -0.0005 0.0008 7.4272 31.3618 46.9058 65.7858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3337 46.8750 65.7828 77.8438 85.4494 96.8661 143.3593 148.6463 165.1155 180.7219 201.4858 219.0592 231.4196 243.9466 249.5730 259.6737 264.7206 277.6895 299.2359 320.2778 342.3826 358.2824 364.6256 387.4183 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