Gaussian 09 GINC-KIMIK2020 CBGUSER 000186642 EM64L-G09RevD.01 13-Oct-2017 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 264.21239999999983 0 1 AuxInfo=1/0/N:17,19,15,18,13,11,9,7,6,8,10,12,14,16,4,5,3,2,1/E:(15,16)/CRV:15.1,16.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s3;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15067.inp" -scrdir="/scratch/" chk=000186642.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186642 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 R47 R48 1 1 1 1 2 3 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 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 16 18 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 40 41 42 43 44 19 45 46 47 48 49 1.6686 1.6592 1.4361 1.4219 1.4493 1.4468 1.5347 1.5347 1.1071 1.1072 1.5347 1.1072 1.1071 1.5346 1.1072 1.1073 1.5347 1.1071 1.1071 1.5347 1.1075 1.1072 1.5345 1.1071 1.1071 1.5311 1.1081 1.108 1.5353 1.1069 1.1069 1.5287 1.1155 1.1086 1.5271 1.1076 1.1076 1.1075 1.1056 1.0959 1.0957 1.0959 1.5151 1.1104 1.1069 1.1001 1.1057 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 3 3 4 1 1 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 13 13 13 17 17 38 2 2 2 14 14 40 15 15 15 42 42 43 3 3 3 19 19 45 18 18 18 47 47 48 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 16 18 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 14 40 41 40 41 41 42 43 44 43 44 44 19 45 46 45 46 46 47 48 49 48 49 49 99.4572 106.9661 108.8514 109.0484 106.5903 123.3493 118.6899 118.462 111.4086 109.835 109.8314 109.9221 109.9036 105.7869 111.4252 109.8958 109.9028 109.8409 109.848 105.7735 111.3871 109.8353 109.8163 109.9461 109.9309 105.7725 111.4351 109.8925 109.8995 109.8385 109.8412 105.779 111.3496 109.835 109.8403 109.916 109.9636 105.7868 111.4336 109.8762 109.8723 109.8627 109.8594 105.7819 111.2163 109.7798 109.7311 110.1106 110.0028 105.8608 111.4904 109.968 109.9714 109.7707 109.7724 105.7059 111.2984 110.9151 110.8319 108.8835 109.6401 105.0721 111.7153 109.8622 109.8602 109.7033 109.7013 105.8287 104.6098 110.9396 105.8709 112.3259 112.6202 110.1576 111.616 111.1844 111.6187 107.4099 107.3686 107.4132 110.23 101.299 109.9287 112.0856 113.1368 109.5248 111.0039 112.529 111.4373 106.1735 107.721 107.6999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3 4 5 2 4 5 1 1 1 1 1 1 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 3 3 3 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 2 2 2 3 3 3 16 16 16 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 18 18 18 14 40 41 19 45 46 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 2 40 41 2 40 41 2 40 41 42 43 44 42 43 44 42 43 44 47 48 49 47 48 49 47 48 49 -136.8156 -23.4412 111.9158 76.5028 -35.2423 -170.4542 142.0976 20.7606 -98.737 -85.6234 155.5434 39.7601 -179.9724 -57.9829 58.0243 57.9881 179.9776 -64.0152 -57.9588 64.0306 -179.9622 -179.942 -57.8865 58.0347 -57.9529 64.1026 -179.9762 58.0862 -179.8582 -63.9371 -179.9905 58.0187 -57.9913 57.9883 -64.0025 179.9874 -57.9554 -179.9462 64.0437 -179.9142 -57.9222 58.0298 58.0943 -179.9137 -63.9617 -57.9573 64.0348 179.9867 -179.9892 58.0015 -57.9868 -57.9672 -179.9765 64.0352 57.9779 -64.0314 179.9803 -179.7674 -57.6561 58.2908 58.2875 -179.6013 -63.6544 -57.7828 64.3285 -179.7246 179.997 58.0028 -58.0042 -57.9859 -179.9801 64.0129 57.9872 -64.007 179.9859 -178.9615 59.6485 -56.6636 59.1192 -62.2708 -178.5829 -57.1776 -178.5676 65.1203 -179.9913 58.0217 -58.0082 -57.8832 -179.8702 64.0999 57.8951 -64.0919 179.8782 -172.6156 -52.1981 72.8795 -50.0477 70.3698 -164.5526 64.4006 -175.1819 -50.1044 60.0698 179.9863 -60.0913 -177.8518 -57.9354 61.9871 -62.0046 57.9118 177.8343 -50.9852 67.8495 -171.0536 61.0316 179.8662 -59.0369 -174.5238 -55.6891 65.4078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 294 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 49 49 49 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= 15931 NPrTT= 77516 LenC2= 11213 LenP2D= 34011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.16D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00210 0.00286 0.00302 0.00307 0.00308 0.00311 0.00321 0.00330 0.00376 0.00422 0.00468 0.00536 0.00616 0.00971 0.01737 0.03408 0.03410 0.03412 0.03422 0.03428 0.03464 0.03490 0.03570 0.03719 0.04119 0.04765 0.04769 0.04769 0.04772 0.04773 0.04790 0.04808 0.04814 0.04895 0.04949 0.05480 0.05559 0.05570 0.05630 0.05754 0.05862 0.05878 0.05967 0.08108 0.08278 0.08379 0.08408 0.08417 0.08433 0.08435 0.08439 0.08452 0.08585 0.10879 0.11951 0.12055 0.12139 0.12244 0.12260 0.12278 0.12281 0.12286 0.12298 0.12355 0.12417 0.12907 0.13713 0.14174 0.14783 0.15404 0.15817 0.16000 0.16022 0.16032 0.16112 0.16407 0.17055 0.18410 0.19542 0.21542 0.21906 0.21909 0.21910 0.21912 0.21931 0.22001 0.22047 0.23220 0.23668 0.24622 0.26772 0.28689 0.28960 0.28994 0.28997 0.28998 0.29010 0.29104 0.29312 0.29565 0.29818 0.30148 0.31030 0.32069 0.32691 0.32734 0.32755 0.32799 0.32817 0.32849 0.32859 0.32869 0.32887 0.32895 0.32902 0.32903 0.32904 0.32908 0.32910 0.32913 0.32914 0.32925 0.32931 0.32943 0.32957 0.33042 0.33212 0.33651 0.33696 0.34085 0.34126 0.34154 0.34246 0.34537 0.35274 0.39636 0.43920 0.46470 0.67812 1.05509 RFO step: Lambda=-1.43159225D-06. 1 2 3 0.00147118 0.00000112 0.00000000 0.00000105 0.00000055 0.00000055 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 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.49529 3.50971 3.03519 3.03288 2.81407 2.81799 2.92006 2.92040 2.09792 2.09805 2.92027 2.09818 2.09809 2.92024 2.09775 2.09791 2.92032 2.09821 2.09813 2.92079 2.09726 2.09697 2.92035 2.09827 2.09834 2.92750 2.09635 2.09666 2.92115 2.09833 2.09827 2.90175 2.09007 2.09051 2.91793 2.09633 2.09638 2.08955 2.09171 2.09108 2.08940 2.09106 2.89116 2.09062 2.09050 2.08531 2.08533 2.09026 1.78151 1.83536 1.91684 1.91518 1.83066 2.15124 1.98827 1.98563 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0.00045 0.00047 0.00044 0.00042 0.00044 0.00041 0.00040 0.00041 -0.00003 -0.00009 0.00010 0.00003 -0.00003 0.00015 0.00009 0.00002 0.00021 0.00007 0.00008 0.00010 0.00009 0.00010 0.00012 0.00008 0.00009 0.00011 0.00029 0.00039 0.00051 0.00026 0.00037 0.00048 0.00027 0.00038 0.00049 0.00010 0.00012 0.00013 0.00007 0.00008 0.00009 0.00006 0.00007 0.00008 -0.00124 -0.00123 -0.00109 -0.00090 -0.00089 -0.00075 -0.00104 -0.00103 -0.00089 3.49507 3.50902 3.03529 3.03310 2.81423 2.81820 2.92007 2.92036 2.09792 2.09805 2.92025 2.09818 2.09811 2.92027 2.09777 2.09790 2.92031 2.09820 2.09814 2.92074 2.09725 2.09697 2.92036 2.09829 2.09833 2.92748 2.09637 2.09667 2.92113 2.09833 2.09828 2.90182 2.09009 2.09054 2.91794 2.09634 2.09637 2.08953 2.09163 2.09109 2.08940 2.09106 2.89115 2.09058 2.09057 2.08535 2.08531 2.09023 1.78140 1.83546 1.91683 1.91530 1.83080 2.15101 1.98821 1.98589 1.97653 1.90711 1.90697 1.90737 1.90757 1.85430 1.97849 1.90714 1.90728 1.90645 1.90655 1.85380 1.97620 1.90655 1.90650 1.90803 1.90791 1.85471 1.97808 1.90715 1.90707 1.90680 1.90690 1.85373 1.97122 1.90789 1.90818 1.90866 1.90801 1.85635 1.97901 1.90710 1.90696 1.90658 1.90642 1.85358 1.96114 1.90709 1.90690 1.91312 1.91358 1.85920 1.97838 1.90820 1.90813 1.90565 1.90580 1.85353 1.93804 1.92049 1.91887 1.90434 1.90709 1.87379 1.97237 1.90505 1.90488 1.91186 1.91182 1.85409 1.82586 1.91547 1.91464 1.94666 1.94413 1.91520 1.93682 1.94719 1.93682 1.88137 1.87756 1.88128 1.97356 1.76011 1.90974 1.95725 1.95426 1.89863 1.93550 1.94244 1.91197 1.89582 1.89069 1.88600 1.40285 -2.88077 -0.53250 1.57320 -0.36683 -2.71041 3.06718 0.97664 -1.12885 -1.37399 2.81621 0.81727 3.14086 -1.01165 1.00995 1.01035 3.14103 -1.12056 -1.01166 1.11902 3.14062 3.13825 -1.01422 1.00771 -1.01457 1.11615 3.13807 1.00792 3.13864 -1.12263 3.13920 1.00834 -1.01306 1.00813 -1.12273 3.13906 -1.01267 3.13965 1.11826 3.13909 -1.01498 1.01060 1.00920 3.13832 -1.11929 -1.01434 1.11478 3.14035 3.14134 1.01016 -1.01098 -1.01079 3.14121 1.12008 1.01031 -1.12087 3.14118 3.13536 -1.02038 1.00744 1.00667 3.13412 -1.12124 -1.01924 1.10821 3.13603 3.13971 1.00936 -1.01298 -1.01201 3.14082 1.11849 1.00854 -1.12182 3.13903 3.13403 1.02378 -1.03652 1.01002 -1.10024 3.12265 -1.02504 -3.13530 1.08759 -3.14077 1.01046 -1.00900 -1.00900 -3.14095 1.12278 1.01062 -1.12133 -3.14079 3.13787 -1.07582 1.07065 -1.02558 1.04392 -3.09280 1.01831 3.08781 -1.04891 1.04206 3.14039 -1.04457 -3.11299 -1.01466 1.08357 -1.08583 1.01251 3.11073 -0.93140 1.18118 -3.01744 1.04460 -3.12600 -1.04144 -3.09852 -0.98594 1.09863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000025 0.006503 0.001471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.710284e-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 R44 R45 R46 R47 R48 1 1 1 1 2 3 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 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 16 18 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 40 41 42 43 44 19 45 46 47 48 49 1.8496 1.8573 1.6062 1.6049 1.4891 1.4912 1.5452 1.5454 1.1102 1.1102 1.5453 1.1103 1.1103 1.5453 1.1101 1.1102 1.5454 1.1103 1.1103 1.5456 1.1098 1.1097 1.5454 1.1104 1.1104 1.5492 1.1093 1.1095 1.5458 1.1104 1.1104 1.5355 1.106 1.1062 1.5441 1.1093 1.1094 1.1057 1.1069 1.1066 1.1057 1.1065 1.5299 1.1063 1.1062 1.1035 1.1035 1.1061 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 3 3 4 1 1 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 13 13 13 17 17 38 2 2 2 14 14 40 15 15 15 42 42 43 3 3 3 19 19 45 18 18 18 47 47 48 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 16 18 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 14 40 41 40 41 41 42 43 44 43 44 44 19 45 46 45 46 46 47 48 49 48 49 49 102.0732 105.1584 109.8269 109.7315 104.8892 123.2567 113.9192 113.7681 113.2498 109.2714 109.2597 109.2836 109.2927 106.2441 113.3566 109.271 109.2811 109.2297 109.2387 106.2154 113.2231 109.2396 109.2323 109.325 109.3174 106.2669 113.3372 109.2698 109.2661 109.25 109.2586 106.2118 112.9467 109.3129 109.3326 109.3539 109.3193 106.3616 113.3874 109.2707 109.259 109.2393 109.23 106.2034 112.3593 109.271 109.2548 109.6182 109.6413 106.5241 113.3544 109.3307 109.3275 109.1848 109.1934 106.2007 111.0422 110.0392 109.9463 109.1055 109.2608 107.3659 113.0077 109.1539 109.1398 109.541 109.5393 106.2323 104.6028 109.7442 109.7181 111.5459 111.3876 109.7234 110.9709 111.5654 110.9732 107.7942 107.5769 107.7883 113.0808 100.8336 109.4273 112.1334 111.9695 108.7953 110.8926 111.2844 109.5608 108.6293 108.3305 108.0512 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3 4 5 2 4 5 1 1 1 1 1 1 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 3 3 3 45 45 45 46 46 1 1 1 1 1 1 2 2 2 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 2 2 2 3 3 3 16 16 16 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 16 16 16 18 18 18 14 40 41 19 45 46 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 2 40 41 2 40 41 2 40 41 42 43 44 42 43 44 42 43 44 47 48 49 47 48 49 47 48 80.367 -165.0734 -30.5147 90.1537 -20.9956 -155.2785 175.7132 55.9299 -64.7028 -78.6131 161.4841 46.9438 179.9537 -57.971 57.8596 57.8819 179.9572 -64.2122 -57.9713 64.104 179.9346 179.792 -58.1243 57.7232 -58.1431 63.9407 179.7882 57.7353 179.8191 -64.3334 179.8272 57.74 -58.0773 57.7289 -64.3582 179.8244 -58.0551 179.8578 64.0404 179.8832 -58.1307 57.9274 57.8472 179.8332 -64.1086 -58.0956 63.8905 179.9486 179.9765 57.8681 -57.9356 -57.9253 179.9663 64.1626 57.8768 -64.2316 179.9647 179.6239 -58.4779 57.7078 57.6609 179.5591 -64.2552 -58.4127 63.4854 179.6712 179.8653 57.8058 -58.0665 -58.0088 179.9317 64.0594 57.7613 -64.2982 179.8295 179.5684 58.6635 -59.3936 57.8679 -63.037 178.9059 -58.7356 -179.6405 62.3024 -179.9571 57.8903 -57.817 -57.8164 -179.969 64.3237 57.8999 -64.2526 -179.96 179.7701 -61.6625 61.3145 -58.7764 59.791 -177.2319 58.3296 176.897 -60.1259 59.6995 179.9243 -59.8567 -178.3651 -58.1403 62.0787 -62.2165 58.0083 178.2273 -53.2944 67.7472 -172.8243 59.9025 -179.0559 -59.6274 -177.4727 -56.4311 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21239999999983 AuxInfo=1/0/N:17,19,15,18,13,11,9,7,6,8,10,12,14,16,4,5,3,2,1/E:(15,16)/CRV:15.1,16.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s3;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.668604 0.000000 1.659163 2.539063 0.000000 1.436150 2.499062 2.524021 0.000000 1.421914 2.517802 2.474243 2.515870 0.000000 8.796474 7.417511 9.204100 8.611157 9.877351 0.000000 10.059074 8.736011 10.557898 9.746480 11.137259 1.534694 0.000000 7.547724 6.221920 8.134758 7.287486 8.604130 1.534669 2.535726 0.000000 11.315116 9.952913 11.681170 11.066874 12.409913 2.535991 1.534688 3.900814 0.000000 6.292284 4.883330 6.771162 6.220560 7.347767 2.535356 3.900401 1.534639 5.071347 0.000000 12.580680 11.260256 13.024484 12.237323 13.671792 3.901114 2.536155 5.071881 1.534710 6.398175 0.000000 5.061813 3.738187 5.809712 4.908283 6.074128 3.899839 5.070545 2.534819 6.397378 1.534706 7.606700 0.000000 13.840063 12.488515 14.179044 13.552170 14.943604 5.071944 3.900983 6.398415 2.535952 7.607300 1.534471 8.916623 0.000000 3.833515 2.356892 4.457093 4.014416 4.829503 5.065229 6.392000 3.894810 7.601220 2.529875 8.911423 1.531088 10.137172 0.000000 15.108255 13.789918 15.514546 14.744795 16.207922 6.399903 5.073414 7.609140 3.902111 8.918655 2.537259 10.143959 1.535254 11.439279 0.000000 2.684504 1.449288 3.779267 2.836593 3.560626 6.386791 7.596624 5.060914 8.906225 3.889587 10.132770 2.526139 11.432953 1.528679 12.670022 0.000000 16.366837 15.022873 16.687539 16.051239 17.476309 7.606489 6.396113 8.915498 5.070500 10.141844 3.897591 11.441230 2.534554 12.671716 1.527108 13.961117 0.000000 2.670993 3.198290 1.446830 2.928821 3.805495 8.682055 10.014683 7.721825 11.067337 6.413642 12.403005 5.642051 13.507597 4.444926 14.841477 4.124863 15.977021 0.000000 3.384904 3.115492 2.429954 3.759091 4.576892 7.511183 8.910836 6.709651 9.861093 5.334630 11.254270 4.848391 12.285181 3.654400 13.667631 3.862437 14.746716 1.515057 0.000000 8.785221 7.473450 9.006053 8.590483 9.950840 1.107105 2.175775 2.176870 2.766547 2.766840 4.194466 4.195104 5.190750 5.184502 6.582493 6.573775 7.686748 8.335480 7.106251 0.000000 9.004082 7.513162 9.386236 8.988046 9.997746 1.107213 2.175810 2.176714 2.766301 2.767657 4.194393 4.194633 5.190454 5.186596 6.582296 6.567851 7.686371 8.962022 7.713818 1.765952 0.000000 10.247528 8.894439 10.895209 9.948709 11.234468 2.176591 1.107153 2.767142 2.175881 4.195225 2.766858 5.190107 4.194509 6.576893 5.192410 7.675182 6.578155 10.479472 9.431171 3.093174 2.539651 0.000000 10.056095 8.861215 10.569751 9.591418 11.193061 2.176659 1.107124 2.767569 2.175950 4.194941 2.766695 5.190804 4.194558 6.575526 5.192360 7.680569 6.578273 9.949269 8.941352 2.539634 3.093275 1.765763 0.000000 7.544567 6.397283 8.151232 7.079486 8.676956 2.175864 2.765465 1.107247 4.193823 2.177256 5.189832 2.767688 6.580605 4.189826 7.687889 5.186552 9.046170 7.638033 6.751442 2.540553 3.093408 3.088378 2.534878 0.000000 7.797467 6.442590 8.568251 7.556443 8.729872 2.175649 2.766363 1.107285 4.194005 2.177091 5.190629 2.766378 6.580899 4.191309 7.688562 5.178331 9.046460 8.316084 7.386813 3.093341 2.538964 2.535363 3.090649 1.765956 0.000000 11.477143 10.024316 11.825156 11.362478 12.505805 2.767689 2.176518 4.195320 1.107121 5.191509 2.175845 6.581223 2.766481 7.682608 4.195317 9.036850 5.190315 11.288288 10.016344 3.090371 2.535672 2.539500 3.093245 4.735421 4.393548 0.000000 11.306434 9.994708 11.525802 11.050933 12.468512 2.767564 2.176576 4.195568 1.107077 5.191127 2.175847 6.581707 2.766591 7.681296 4.195433 9.041344 5.190540 10.797671 9.556309 2.535870 3.089722 3.093232 2.539949 4.394571 4.735801 1.765764 0.000000 6.579168 5.027087 7.016067 6.732553 7.508811 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4.907058 9.775575 11.103027 8.685221 12.252138 7.372306 13.581995 6.400261 14.764970 5.146291 16.093833 4.472439 17.291216 1.529938 0.000000 9.341150 7.620110 10.025197 10.227350 9.494767 1.110171 2.180040 2.180355 2.811062 2.810921 4.254270 4.250430 5.284417 5.271688 6.693379 6.651583 7.822653 10.785471 10.050499 0.000000 9.362841 7.614570 9.732989 10.308590 9.676773 1.110240 2.179940 2.180524 2.811604 2.807898 4.252772 4.249724 5.283734 5.266243 6.690774 6.651075 7.820548 10.368896 9.506847 1.776141 0.000000 10.578063 9.021410 10.826653 11.761475 10.569757 2.180140 1.110311 2.809831 2.179699 4.250465 2.809013 5.274908 4.252151 6.677693 5.280532 7.778320 6.684612 11.669430 11.019393 3.095661 2.535010 0.000000 10.558319 9.025672 11.089433 11.689950 10.402658 2.180232 1.110259 2.809096 2.179777 4.252194 2.811687 5.274886 4.253729 6.681607 5.284316 7.778171 6.687751 12.040575 11.491344 2.536008 3.095661 1.775935 0.000000 7.996284 6.520282 8.596663 9.159529 7.826028 2.179718 2.810493 1.110081 4.252293 2.180749 5.282397 2.804071 6.690348 4.247885 7.826714 5.235500 9.203029 9.608122 9.176345 2.533792 3.095556 3.135442 2.581402 0.000000 8.024951 6.517700 8.257014 9.254086 8.048301 2.179685 2.807270 1.110164 4.250599 2.180713 5.277891 2.805938 6.687221 4.245130 7.821161 5.238025 9.198430 9.141533 8.581490 3.095418 2.536570 2.578634 3.129063 1.776274 0.000000 11.911236 10.178412 12.268160 12.871997 12.136195 2.810019 2.180230 4.252523 1.110326 5.279605 2.179999 6.685463 2.811863 7.810264 4.253764 9.165320 5.276697 12.918177 12.038555 3.132175 2.581994 2.536417 3.095520 4.786635 4.444921 0.000000 11.896212 10.184984 12.502933 12.809611 11.992944 2.812580 2.180150 4.253704 1.110283 5.283687 2.180079 6.687577 2.811604 7.816352 4.255038 9.167517 5.277902 13.256989 12.474905 2.584240 3.137358 3.095412 2.534282 4.444462 4.786188 1.775924 0.000000 6.840432 5.070397 7.230208 7.759113 7.303036 2.811126 4.251537 2.180401 5.282683 1.109822 6.688823 2.181186 7.826516 2.794233 9.206240 4.219840 10.382657 7.840303 7.011202 3.137924 2.581229 4.441787 4.786711 3.096088 2.534840 5.163219 5.465877 0.000000 6.808386 5.074977 7.617611 7.647233 7.059347 2.809781 4.252914 2.180541 5.282637 1.109667 6.691364 2.180622 7.827779 2.799600 9.209833 4.218506 10.385323 8.381138 7.728944 2.583148 3.130550 4.786378 4.447672 2.536606 3.096137 5.458525 5.167385 1.776769 0.000000 13.129557 11.566236 13.616482 14.240503 12.982774 4.254053 2.810774 5.281310 2.180291 6.690024 1.110356 7.819012 2.179895 9.197904 2.812016 10.341599 4.251125 14.525731 13.901694 4.448661 4.787822 3.131161 2.583055 5.164457 5.455519 3.095741 2.536027 7.041828 6.818041 0.000000 13.143413 11.560621 13.401515 14.296801 13.115561 4.252427 2.811130 5.280631 2.180164 6.686936 1.110391 7.817467 2.179802 9.192895 2.809948 10.339910 4.249264 14.217394 13.511622 4.787701 4.443664 2.580496 3.136053 5.462093 5.159128 2.535293 3.095705 6.809613 7.041293 1.775937 0.000000 5.456207 4.113612 6.180732 6.671873 5.257542 4.248740 5.278066 2.807974 6.685592 2.179754 7.821540 1.109339 9.202913 2.187363 10.384953 2.769185 11.743659 7.282559 7.052239 4.439690 4.784020 5.459106 5.159266 2.577863 3.135490 7.037631 6.809374 3.095520 2.531254 7.742320 7.944156 0.000000 5.502398 4.115715 5.701372 6.807688 5.584235 4.245714 5.270603 2.801722 6.680700 2.179667 7.812991 1.109506 9.196482 2.187786 10.375392 2.776570 11.735720 6.659284 6.264779 4.781992 4.441554 5.151596 5.447052 3.122652 2.572966 6.807143 7.035021 2.536914 3.095071 7.933096 7.732084 1.778137 0.000000 14.473607 12.751772 14.820945 15.443961 14.639939 5.283777 4.254834 6.691231 2.812231 7.825155 2.181105 9.203280 1.110389 10.375274 2.179582 11.711074 2.802377 15.479697 14.589289 5.462244 5.165999 4.447277 4.789017 7.043084 6.813852 2.584008 3.134347 7.747218 7.948003 3.096256 2.537035 9.462760 9.290072 0.000000 14.462981 12.758992 15.017405 15.394077 14.522745 5.287127 4.255872 6.693397 2.814206 7.829876 2.181042 9.206373 1.110359 10.381814 2.179671 11.714423 2.803157 15.765366 14.953476 5.170145 5.467198 4.788539 4.447338 6.816157 7.042178 3.138090 2.585908 7.954400 7.753287 2.535467 3.096146 9.295513 9.459537 1.775906 0.000000 4.334338 2.602674 5.372473 5.068062 4.783768 5.283330 6.692742 4.256481 7.827870 2.812280 9.210289 2.190305 10.392163 1.106020 11.757081 2.166318 12.957563 6.119147 5.632540 5.168033 5.457061 7.042695 6.820985 4.453483 4.790167 7.944983 7.752262 3.129204 2.584895 9.305006 9.466257 2.545546 3.104529 10.481242 10.338154 0.000000 4.385937 2.601280 4.804380 5.241735 5.133455 5.285826 6.690508 4.254949 7.828730 2.816701 9.207135 2.189283 10.391550 1.106248 11.752986 2.168493 12.955476 5.354801 4.602745 5.471556 5.165035 6.809171 7.044258 4.791217 4.442512 7.747005 7.957451 2.583827 3.146402 9.468034 9.291955 3.103478 2.539841 10.330983 10.491900 1.782539 0.000000 15.703199 14.120701 16.159549 16.799555 15.562546 6.690466 5.281485 7.823832 4.252609 9.205788 2.809448 10.380820 2.178394 11.741672 1.109328 12.911332 2.181912 17.038225 16.362927 6.817286 7.041345 5.456785 5.164768 7.746169 7.940373 4.786348 4.446663 9.464263 9.300975 2.581713 3.130834 10.324031 10.464507 3.093548 2.533351 11.830128 11.956960 0.000000 15.712009 14.113263 15.976271 16.844336 15.670854 6.686994 5.279719 7.821023 4.250607 9.200896 2.808663 10.377110 2.178230 11.734987 1.109354 12.907320 2.181908 16.773492 16.030155 7.040514 6.809562 5.159077 5.460544 7.945431 7.737707 4.442526 4.785696 9.290122 9.462985 3.132958 2.578582 10.473752 10.310658 2.533525 3.093493 11.954434 11.815254 1.774622 0.000000 2.965819 2.133713 3.970375 4.270486 2.694714 6.694831 7.833252 5.291223 9.212145 4.258241 10.395918 2.824162 11.758441 2.197194 12.967121 1.105744 14.312535 5.194662 5.338114 6.812947 7.047100 7.960473 7.753268 5.171886 5.479156 9.470891 9.299442 4.792357 4.439813 10.336319 10.491152 2.594082 3.162911 11.963229 11.829374 2.524891 3.100564 12.918030 13.039620 0.000000 3.043699 2.134244 3.146867 4.481530 3.283030 6.694136 7.827963 5.286456 9.210096 4.258767 10.389818 2.819463 11.755051 2.196075 12.960144 1.106887 14.307752 4.254918 4.221881 7.047333 6.817909 7.747674 7.949593 5.465668 5.169047 9.300533 9.471374 4.448615 4.792138 10.481949 10.328160 3.146374 2.596127 11.827290 11.963476 3.098679 2.527760 13.032563 12.906733 1.809412 0.000000 17.073505 15.360185 17.412498 18.051298 17.197818 7.860454 6.723291 9.239674 5.316869 10.421117 4.283580 11.780360 2.842910 12.979258 2.198117 14.301254 1.106551 18.077331 17.179854 7.983733 7.781325 6.843974 7.074010 9.498128 9.326206 5.199351 5.496437 10.362523 10.515984 4.814828 4.472198 11.984874 11.845375 2.615363 3.164570 13.068730 12.946249 3.108315 2.548529 14.518298 14.403864 0.000000 17.858170 16.209518 18.240202 18.906979 17.832074 8.672808 7.362146 9.942291 6.099997 11.248100 4.781649 12.518601 3.540385 13.816238 2.204944 15.061288 1.105660 19.015947 18.223101 8.793324 8.790038 7.462463 7.466881 10.020585 10.014493 6.266094 6.268199 11.339326 11.343467 4.940337 4.937435 12.582170 12.572256 3.818814 3.820051 13.907511 13.903193 2.530814 2.529969 15.165127 15.158010 1.787379 0.000000 17.066521 15.368321 17.582950 18.010562 17.099596 7.864662 6.725664 9.243129 5.319696 10.426706 4.284875 11.784755 2.844166 12.986588 2.198138 14.306031 1.106539 18.325950 17.493978 7.787760 7.987558 7.073241 6.847646 9.331968 9.496970 5.499207 5.203525 10.521229 10.370896 4.474055 4.814290 11.854444 11.981344 3.165394 2.617622 12.955759 13.077829 2.547670 3.108306 14.409567 14.518460 1.785612 1.787302 0.000000 3.682886 4.576090 2.016882 4.041237 4.666671 11.115746 12.315905 9.853669 13.596013 8.695182 14.819203 7.474790 16.108179 6.406961 17.345787 5.312280 18.633031 1.106310 2.200010 11.483776 10.961739 12.122993 12.596395 10.202684 9.614412 13.470565 13.900491 8.495415 9.157520 15.053256 14.657432 7.931132 7.161537 16.003749 16.368898 7.008520 6.115565 17.544522 17.203615 5.914292 4.806326 18.579673 19.505029 18.898840 0.000000 2.890737 4.008339 2.131874 2.572281 4.142311 11.236635 12.548286 10.016343 13.787780 8.704930 15.097963 7.522072 16.348946 6.220496 17.657588 5.143175 18.909267 1.106245 2.197919 11.434098 11.130009 12.513448 12.784204 10.310191 9.975606 13.700709 13.951195 8.566017 8.954786 15.295120 15.067176 7.908786 7.472731 16.276630 16.489968 6.551528 6.011550 17.824935 17.626971 5.653830 5.011101 18.885155 19.826017 19.072453 1.798978 0.000000 3.861524 3.588432 2.746735 4.369861 5.149481 9.098394 10.367598 8.011420 11.523464 6.790030 12.811417 5.851357 14.004638 4.770425 15.300965 4.211648 16.509816 2.182331 1.103501 9.471411 8.790937 10.205878 10.797131 8.560320 7.804526 11.282265 11.822501 6.370648 7.278080 13.161706 12.678809 6.583979 5.570923 13.808044 14.254818 5.431193 4.138466 15.593763 15.185836 5.168371 3.764702 16.381081 17.421739 16.763509 2.555456 3.113150 0.000000 3.163765 2.896361 2.862982 3.097296 4.725259 9.296463 10.692659 8.264079 11.797087 6.857616 13.180598 5.969881 14.326984 4.578918 15.699607 4.059196 16.865639 2.187269 1.103510 9.463166 9.046938 10.714764 11.068189 8.743931 8.296114 11.600879 11.931259 6.515386 7.077560 13.487731 13.196446 6.616570 6.020078 14.166747 14.440842 4.889213 4.041837 15.956803 15.708517 4.928961 4.079827 16.769043 17.825174 17.004663 3.118425 2.537572 1.792606 0.000000 4.442331 4.545688 3.461247 4.318285 5.908882 10.592261 11.932508 9.578854 13.020813 8.257780 14.365406 7.382897 15.499061 6.125332 16.843156 5.551431 17.999212 2.167346 1.106119 10.866970 10.240939 11.835928 12.381274 10.132258 9.461897 12.736359 13.247729 7.801324 8.602944 14.740770 14.283034 8.087611 7.236745 15.261906 15.693409 6.570659 5.484666 17.162795 16.768589 6.431928 5.302659 17.833875 18.943060 18.208654 2.534824 2.554033 1.791358 1.788208 0.000000 1.2067692 0.0469252 0.0462032 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= 232 232 233 234 235 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15931 NPrTT= 77516 LenC2= 10672 LenP2D= 32205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.17D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 226 226 227 228 228 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1248.15892778727 -1248.00981486993 0.149112917344 -1248.70838524819 -0.698570378257 -1247.74306693060 0.965318317585 -1248.87567345291 -1.132606522312 -1248.97129672410 -0.095623271185 -1248.97979926700 -0.008502542904 -1248.98424066973 -0.004441402732 -1248.98437370635 -0.000133036616 -1248.98439038549 -0.000016679138 -1248.98417328085 0.000217104640 -1248.98417307867 0.000000202178 -1248.98417369400 -0.000000615335 -1248.98417382359 -0.000000129586 -1248.98417385175 -0.000000028164 -1248.98417385399 -0.000000002240 -1248.98417385412 -0.000000000125 -1248.98417385410 0.000000000015 -1248.98417385 18 1.245614939598e+03 -6.063030494409e+03 2.001470504142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82519601e+00 -8.22824322e-01 -5.32516806e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.051416881 -0.094641125 0.027251228 -0.028005247 -0.022129481 0.036182548 0.033296875 -0.040395412 0.008984308 -0.050015204 0.083262782 -0.173716671 0.141216127 0.085378228 0.119319869 -0.000654417 0.006128823 -0.002370317 0.000705498 -0.006205512 0.002527152 0.000876350 -0.005728029 0.002349444 -0.000773983 0.006212735 -0.002484584 -0.000409030 0.005393351 -0.001528515 0.000524821 -0.006053348 0.002435879 0.000573280 -0.002103560 0.001699033 -0.001904486 0.005493578 -0.002445744 0.000493109 0.000375938 0.000160613 -0.000916772 -0.000736262 0.000085095 -0.014632352 0.005969292 0.004706216 -0.005981211 0.001049697 -0.001538512 0.000248990 -0.016181530 -0.013774782 -0.010615831 -0.003731935 0.003763690 0.000411773 -0.000758457 -0.001887262 -0.000288064 0.000770870 0.001813259 -0.000352782 0.000720488 0.001872737 0.000345802 -0.000748439 -0.001892561 0.000344134 -0.000776930 -0.001787400 -0.000280200 0.000584337 0.001832230 -0.000279209 0.000738315 0.001897740 0.000431377 -0.000786116 -0.001888826 -0.000242756 0.000893671 0.001491656 0.000487408 -0.000651003 -0.001875059 0.000306794 -0.000714648 -0.001932345 -0.000402780 0.000779812 0.001870668 0.000166874 -0.000849898 -0.001147013 -0.000774373 0.000293049 0.001339089 -0.000341230 0.000724702 0.002103154 0.000429292 -0.000929690 -0.002024578 -0.006167809 0.008951792 0.001922661 -0.000273618 0.002315174 -0.000500488 0.001046750 -0.000328995 -0.001026786 0.000591810 0.000583597 0.001215134 -0.001050133 -0.000785456 0.000389607 -0.005273309 0.002298154 -0.002419122 -0.000009627 -0.001335934 0.006765154 -0.006561884 0.001968245 -0.001964066 0.001875185 -0.005416474 -0.003770593 -0.005420133 0.001919709 -0.002388216 -0.000009385 -0.001313438 -0.000888056 0.002736675 -0.001481759 0.001399542 0.006987957 -0.004102054 -0.004428364 -0.001044174 -0.003920852 -0.005697847 0.173716671 0.026159849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1249.07688884744 -1249.07701000478 -0.000121157344 -1249.07700416639 0.000005838389 -1249.07701086590 -0.000006699508 -1249.07699185051 0.000019015397 -1249.07698990072 0.000001949787 -1249.07699204977 -0.000002149050 -1249.07699199805 0.000000051716 -1249.07699206776 -0.000000069712 -1249.07699208528 -0.000000017515 -1249.07699208532 -0.000000000043 -1249.07699208537 -0.000000000048 -1249.07699208536 0.000000000010 -1249.07699209 13 1.243608200013e+03 -5.903283645918e+03 1.923557549775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -88.335538 -18.821629 -18.820252 -18.804825 -18.803961 -9.967578 -9.963627 -9.911523 -9.905513 -9.900376 -9.897004 -9.892400 -9.889381 -9.887325 -9.886523 -9.885953 -9.884924 -9.884199 -9.878157 -7.924824 -5.944776 -5.942983 -5.942557 -1.027792 -0.938637 -0.931646 -0.922672 -0.742352 -0.727584 -0.711573 -0.700053 -0.687097 -0.660591 -0.636724 -0.613967 -0.583643 -0.561753 -0.549789 -0.532576 -0.519100 -0.511045 -0.507588 -0.493017 -0.469180 -0.448680 -0.443342 -0.429263 -0.418255 -0.415333 -0.400780 -0.396347 -0.392689 -0.380415 -0.374948 -0.373617 -0.368032 -0.362984 -0.349524 -0.346111 -0.341082 -0.338524 -0.329116 -0.327723 -0.323483 -0.311481 -0.304624 -0.299505 -0.294977 -0.290695 -0.286195 -0.284123 -0.281002 -0.278035 -0.276427 -0.276302 -0.274223 -0.270819 -0.270287 -0.266346 -0.254638 -0.252920 -0.153153 -0.084501 -0.044486 0.010667 0.051984 0.068056 0.077451 0.082082 0.083785 0.088863 0.093224 0.095916 0.103459 0.110065 0.112717 0.117678 0.129021 0.138002 0.142011 0.144025 0.146812 0.150143 0.153540 0.154587 0.161333 0.164446 0.166911 0.176540 0.179042 0.179551 0.180084 0.181638 0.185606 0.187055 0.189778 0.193009 0.195938 0.198140 0.203530 0.204342 0.214215 0.223878 0.230721 0.235290 0.235821 0.242619 0.245309 0.246442 0.261949 0.263543 0.268112 0.271068 0.279952 0.285266 0.291674 0.294880 0.300243 0.304609 0.306094 0.308370 0.314166 0.317248 0.319818 0.331920 0.346336 0.351353 0.355052 0.367318 0.380969 0.382986 0.385210 0.391441 0.410164 0.413752 0.428250 0.432595 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74115 1.22721 0.97925 1.00401 1.19475 0.47739 1.79598 1.79599 1.79549 0.20960 0.20827 0.20954 0.67795 0.69534 0.67375 0.43118 0.27668 0.41708 1.13274 0.85897 0.97055 0.96669 0.90588 1.11738 1.27272 0.25746 0.43355 0.47196 1.13274 0.85899 0.97391 0.94557 1.23202 1.12747 0.93445 0.44254 0.36442 0.36593 1.13290 0.85881 0.98801 1.01668 1.05578 1.15339 1.04277 0.39889 0.44941 0.39750 1.13290 0.85881 0.98851 1.01621 1.20837 0.81934 1.22337 0.47826 0.27456 0.48742 1.17431 0.81421 0.72351 0.61967 0.85917 0.88819 0.90400 0.05147 0.16100 0.18999 1.17431 0.81421 0.72350 0.61919 0.85938 0.88885 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0.29076 0.51381 0.29189 0.51383 0.29282 0.51381 0.29201 0.51367 0.29015 0.51373 0.29155 0.51376 0.29417 0.51375 0.29352 0.51359 0.28963 0.51353 0.28714 0.51363 0.29644 0.51364 0.29700 0.51316 0.28628 0.51333 0.28921 0.51353 0.29892 0.51352 0.29846 0.51135 0.26394 0.51191 0.26801 0.51416 0.29081 0.51417 0.29114 0.51151 0.24425 0.51345 0.25927 0.51094 0.27949 0.51140 0.27325 0.51094 0.27925 0.50839 0.25300 0.50891 0.24298 0.50818 0.26577 0.50704 0.24158 0.50623 0.27671 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.189364 -0.387908 -0.378033 -0.494125 -0.487744 -0.385520 -0.384330 -0.383859 -0.382218 -0.378041 -0.372703 -0.379604 -0.353363 -0.384655 -0.356664 -0.293637 -0.696359 -0.270220 -0.644325 0.195460 0.194299 0.193350 0.194181 0.196178 0.194715 0.192063 0.192731 0.196787 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-0.000004729 -0.000001939 -0.000000924 0.000005590 0.000000600 0.000001960 0.000001009 0.000006754 -0.000002423 -0.000002319 -0.000004196 0.000001752 -0.000002183 -0.000000966 -0.000005913 -0.000003458 -0.000000293 -0.000007070 -0.000012225 -0.000008416 0.000001935 0.000000126 -0.000000870 0.000001668 -0.000005511 -0.000002891 -0.000017602 -0.000010804 -0.000002089 0.000017100 -0.000014145 -0.000016624 -0.000001077 -0.000006440 -0.000004923 -0.000001389 -0.000003108 -0.000001892 0.000001097 -0.000002328 -0.000004307 0.000026004 -0.000003503 -0.000015595 -0.000014250 -0.000019371 -0.000006720 0.000002870 0.000007096 -0.000005371 0.000006428 -0.000014935 0.000022866 0.000004607 0.000016705 0.000000697 264.21239999999983 AuxInfo=1/0/N:17,19,15,18,13,11,9,7,6,8,10,12,14,16,4,5,3,2,1/E:(15,16)/CRV:15.1,16.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s3;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000186642 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H30O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21239999999983 0 1 AuxInfo=1/0/N:17,19,15,18,13,11,9,7,6,8,10,12,14,16,4,5,3,2,1/E:(15,16)/CRV:15.1,16.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s3;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5354.inp" -scrdir="/scratch/" chk=000186642-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 000186642 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000056 0.090467 0.024489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.357274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.0409224834 258 588 258 81 81 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21239999999983 AuxInfo=1/0/N:17,19,15,18,13,11,9,7,6,8,10,12,14,16,4,5,3,2,1/E:(15,16)/CRV:15.1,16.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s3;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.849629 0.000000 1.857261 2.882288 0.000000 1.606155 2.748548 2.836085 0.000000 1.604933 2.830311 2.749010 2.825383 0.000000 9.235346 7.544205 9.730370 10.240136 9.377316 0.000000 10.500273 8.884470 10.928715 11.595925 10.503762 1.545231 0.000000 7.919873 6.324178 8.387892 9.040227 7.959951 1.545410 2.580954 0.000000 11.811733 10.126542 12.266065 12.818049 11.899053 2.582478 1.545339 3.964736 0.000000 6.665392 4.963878 7.228429 7.667499 6.902439 2.580635 3.963387 1.545323 5.163111 0.000000 13.082300 11.455621 13.485655 14.162513 13.063458 3.965514 2.582305 5.163257 1.545369 6.509524 0.000000 5.344486 3.797540 5.885183 6.510006 5.454427 3.960828 5.157645 2.576695 6.505955 1.545614 7.739944 0.000000 14.390862 12.709548 14.817984 15.398264 14.442895 5.165564 3.965950 6.511026 2.583088 7.746193 1.545384 9.072669 0.000000 4.120006 2.393415 4.819206 5.112183 4.560455 5.151725 6.499274 3.955829 7.734195 2.571102 9.065567 1.549165 10.317272 0.000000 15.665111 14.031655 16.051033 16.734833 15.631256 6.512408 5.165267 7.746216 3.966546 9.076964 2.582963 10.322897 1.545804 11.639745 0.000000 2.805739 1.489142 3.521407 4.073194 3.094821 6.468799 7.700473 5.119532 9.034271 3.927092 10.282763 2.542844 11.607772 1.535543 12.865707 0.000000 16.965131 15.286186 17.372852 17.972900 16.993273 7.742299 6.507116 9.072382 5.159826 10.322925 3.961587 11.640741 2.576744 12.893992 1.544102 14.178794 0.000000 2.811694 3.638965 1.491217 3.049395 4.044071 10.503395 11.771913 9.269042 13.026484 8.018665 14.303468 6.828217 15.569041 5.627190 16.850741 4.570187 18.116271 0.000000 3.462429 3.511459 2.520564 3.605145 4.907059 9.775575 11.103027 8.685221 12.252138 7.372306 13.581994 6.400261 14.764970 5.146291 16.093833 4.472439 17.291216 1.529938 0.000000 9.341150 7.620110 10.025197 10.227350 9.494767 1.110170 2.180039 2.180355 2.811062 2.810921 4.254270 4.250430 5.284417 5.271688 6.693379 6.651583 7.822652 10.785470 10.050499 0.000000 9.362841 7.614570 9.732989 10.308590 9.676773 1.110240 2.179940 2.180525 2.811605 2.807897 4.252772 4.249723 5.283735 5.266243 6.690774 6.651075 7.820548 10.368896 9.506847 1.776141 0.000000 10.578063 9.021410 10.826653 11.761475 10.569757 2.180141 1.110311 2.809832 2.179699 4.250465 2.809013 5.274908 4.252150 6.677693 5.280532 7.778321 6.684611 11.669430 11.019393 3.095661 2.535011 0.000000 10.558319 9.025673 11.089434 11.689951 10.402658 2.180233 1.110259 2.809097 2.179777 4.252194 2.811686 5.274886 4.253729 6.681607 5.284316 7.778171 6.687750 12.040576 11.491344 2.536009 3.095662 1.775935 0.000000 7.996284 6.520282 8.596664 9.159529 7.826028 2.179718 2.810493 1.110080 4.252293 2.180749 5.282397 2.804071 6.690348 4.247884 7.826714 5.235500 9.203028 9.608123 9.176345 2.533792 3.095556 3.135442 2.581403 0.000000 8.024950 6.517700 8.257014 9.254085 8.048301 2.179686 2.807270 1.110165 4.250600 2.180712 5.277891 2.805938 6.687221 4.245129 7.821161 5.238025 9.198430 9.141532 8.581490 3.095418 2.536570 2.578635 3.129064 1.776274 0.000000 11.911236 10.178413 12.268160 12.871997 12.136196 2.810019 2.180230 4.252524 1.110326 5.279604 2.179999 6.685463 2.811863 7.810264 4.253764 9.165321 5.276696 12.918177 12.038555 3.132175 2.581994 2.536418 3.095521 4.786635 4.444921 0.000000 11.896212 10.184984 12.502933 12.809611 11.992943 2.812580 2.180149 4.253704 1.110283 5.283686 2.180080 6.687577 2.811604 7.816351 4.255038 9.167517 5.277902 13.256989 12.474905 2.584239 3.137358 3.095412 2.534282 4.444461 4.786188 1.775924 0.000000 6.840432 5.070397 7.230208 7.759113 7.303036 2.811126 4.251537 2.180401 5.282683 1.109821 6.688823 2.181186 7.826516 2.794233 9.206240 4.219841 10.382657 7.840303 7.011202 3.137924 2.581228 4.441787 4.786711 3.096088 2.534840 5.163219 5.465877 0.000000 6.808386 5.074977 7.617611 7.647233 7.059347 2.809781 4.252914 2.180540 5.282637 1.109667 6.691364 2.180622 7.827780 2.799599 9.209832 4.218506 10.385323 8.381138 7.728944 2.583148 3.130550 4.786378 4.447672 2.536605 3.096137 5.458525 5.167385 1.776769 0.000000 13.129557 11.566236 13.616483 14.240503 12.982774 4.254053 2.810774 5.281310 2.180291 6.690024 1.110356 7.819012 2.179896 9.197904 2.812016 10.341599 4.251124 14.525731 13.901694 4.448661 4.787822 3.131160 2.583055 5.164457 5.455520 3.095741 2.536027 7.041828 6.818041 0.000000 13.143413 11.560621 13.401515 14.296801 13.115561 4.252428 2.811130 5.280631 2.180164 6.686935 1.110390 7.817466 2.179802 9.192894 2.809947 10.339911 4.249263 14.217394 13.511622 4.787701 4.443664 2.580495 3.136053 5.462093 5.159128 2.535293 3.095706 6.809613 7.041293 1.775937 0.000000 5.456206 4.113611 6.180732 6.671873 5.257542 4.248741 5.278066 2.807974 6.685593 2.179754 7.821540 1.109339 9.202913 2.187362 10.384954 2.769185 11.743659 7.282559 7.052238 4.439691 4.784020 5.459106 5.159266 2.577863 3.135490 7.037631 6.809374 3.095520 2.531253 7.742320 7.944157 0.000000 5.502397 4.115715 5.701372 6.807687 5.584234 4.245714 5.270603 2.801722 6.680700 2.179667 7.812991 1.109506 9.196482 2.187785 10.375393 2.776570 11.735720 6.659284 6.264779 4.781992 4.441554 5.151596 5.447053 3.122653 2.572966 6.807143 7.035021 2.536914 3.095071 7.933096 7.732084 1.778137 0.000000 14.473607 12.751771 14.820945 15.443961 14.639939 5.283777 4.254834 6.691231 2.812230 7.825154 2.181105 9.203280 1.110389 10.375273 2.179581 11.711074 2.802377 15.479697 14.589289 5.462244 5.165999 4.447276 4.789016 7.043083 6.813852 2.584007 3.134347 7.747217 7.948003 3.096256 2.537034 9.462760 9.290072 0.000000 14.462981 12.758992 15.017405 15.394077 14.522745 5.287127 4.255871 6.693397 2.814205 7.829875 2.181042 9.206373 1.110359 10.381813 2.179671 11.714423 2.803156 15.765366 14.953476 5.170145 5.467198 4.788539 4.447338 6.816157 7.042178 3.138090 2.585908 7.954400 7.753287 2.535467 3.096146 9.295513 9.459537 1.775906 0.000000 4.334338 2.602675 5.372473 5.068062 4.783768 5.283330 6.692742 4.256481 7.827870 2.812281 9.210289 2.190306 10.392164 1.106020 11.757081 2.166318 12.957562 6.119147 5.632541 5.168033 5.457061 7.042695 6.820986 4.453483 4.790167 7.944984 7.752262 3.129204 2.584895 9.305006 9.466257 2.545545 3.104529 10.481242 10.338154 0.000000 4.385937 2.601280 4.804380 5.241735 5.133455 5.285826 6.690508 4.254950 7.828730 2.816701 9.207135 2.189283 10.391550 1.106249 11.752986 2.168494 12.955475 5.354801 4.602745 5.471556 5.165035 6.809172 7.044259 4.791217 4.442512 7.747005 7.957451 2.583827 3.146402 9.468034 9.291956 3.103477 2.539841 10.330983 10.491900 1.782540 0.000000 15.703199 14.120701 16.159550 16.799556 15.562546 6.690466 5.281485 7.823832 4.252609 9.205788 2.809449 10.380820 2.178394 11.741672 1.109329 12.911333 2.181912 17.038225 16.362927 6.817286 7.041346 5.456785 5.164768 7.746169 7.940374 4.786348 4.446663 9.464263 9.300975 2.581714 3.130834 10.324032 10.464508 3.093548 2.533351 11.830128 11.956960 0.000000 15.712009 14.113264 15.976271 16.844337 15.670854 6.686994 5.279720 7.821024 4.250607 9.200896 2.808663 10.377110 2.178230 11.734987 1.109354 12.907321 2.181908 16.773492 16.030155 7.040514 6.809563 5.159077 5.460544 7.945431 7.737708 4.442526 4.785697 9.290122 9.462985 3.132959 2.578582 10.473753 10.310658 2.533525 3.093493 11.954434 11.815254 1.774622 0.000000 2.965820 2.133713 3.970376 4.270486 2.694714 6.694831 7.833251 5.291222 9.212145 4.258241 10.395917 2.824162 11.758440 2.197194 12.967121 1.105743 14.312534 5.194663 5.338114 6.812946 7.047099 7.960473 7.753267 5.171885 5.479155 9.470890 9.299441 4.792357 4.439813 10.336318 10.491151 2.594082 3.162911 11.963228 11.829374 2.524890 3.100564 12.918030 13.039620 0.000000 3.043699 2.134244 3.146867 4.481531 3.283031 6.694136 7.827962 5.286455 9.210096 4.258767 10.389818 2.819463 11.755051 2.196075 12.960144 1.106887 14.307751 4.254918 4.221881 7.047332 6.817909 7.747674 7.949593 5.465668 5.169047 9.300533 9.471373 4.448614 4.792137 10.481949 10.328160 3.146374 2.596127 11.827289 11.963476 3.098679 2.527760 13.032563 12.906733 1.809413 0.000000 17.073505 15.360185 17.412498 18.051299 17.197818 7.860455 6.723291 9.239675 5.316869 10.421117 4.283580 11.780360 2.842910 12.979258 2.198117 14.301255 1.106551 18.077332 17.179854 7.983733 7.781326 6.843974 7.074010 9.498128 9.326206 5.199351 5.496438 10.362523 10.515984 4.814828 4.472197 11.984874 11.845375 2.615363 3.164570 13.068730 12.946250 3.108315 2.548529 14.518297 14.403864 0.000000 17.858170 16.209518 18.240201 18.906979 17.832074 8.672808 7.362145 9.942291 6.099997 11.248099 4.781649 12.518600 3.540384 13.816237 2.204944 15.061288 1.105660 19.015947 18.223100 8.793323 8.790038 7.462463 7.466880 10.020585 10.014493 6.266093 6.268199 11.339326 11.343467 4.940337 4.937434 12.582170 12.572256 3.818814 3.820051 13.907511 13.903193 2.530814 2.529968 15.165126 15.158009 1.787378 0.000000 17.066521 15.368321 17.582949 18.010562 17.099596 7.864661 6.725664 9.243129 5.319695 10.426705 4.284875 11.784755 2.844165 12.986587 2.198137 14.306031 1.106538 18.325950 17.493977 7.787760 7.987558 7.073240 6.847645 9.331968 9.496970 5.499207 5.203525 10.521229 10.370896 4.474054 4.814289 11.854444 11.981344 3.165394 2.617622 12.955758 13.077828 2.547669 3.108305 14.409566 14.518459 1.785612 1.787301 0.000000 3.682885 4.576090 2.016882 4.041236 4.666671 11.115746 12.315905 9.853668 13.596013 8.695182 14.819203 7.474790 16.108179 6.406961 17.345787 5.312279 18.633030 1.106310 2.200010 11.483775 10.961739 12.122993 12.596395 10.202683 9.614412 13.470565 13.900491 8.495414 9.157520 15.053256 14.657432 7.931131 7.161537 16.003748 16.368898 7.008520 6.115565 17.544522 17.203615 5.914292 4.806326 18.579673 19.505028 18.898839 0.000000 2.890737 4.008339 2.131874 2.572281 4.142311 11.236635 12.548285 10.016343 13.787780 8.704930 15.097963 7.522072 16.348946 6.220497 17.657587 5.143175 18.909266 1.106245 2.197919 11.434097 11.130008 12.513448 12.784205 10.310191 9.975605 13.700709 13.951194 8.566017 8.954786 15.295120 15.067176 7.908785 7.472731 16.276629 16.489967 6.551527 6.011550 17.824935 17.626971 5.653830 5.011101 18.885155 19.826016 19.072452 1.798978 0.000000 3.861524 3.588432 2.746735 4.369861 5.149481 9.098394 10.367597 8.011420 11.523464 6.790030 12.811417 5.851357 14.004638 4.770426 15.300965 4.211648 16.509816 2.182331 1.103500 9.471410 8.790937 10.205878 10.797131 8.560320 7.804525 11.282265 11.822501 6.370647 7.278080 13.161706 12.678809 6.583978 5.570923 13.808044 14.254818 5.431193 4.138466 15.593763 15.185836 5.168371 3.764701 16.381081 17.421739 16.763508 2.555456 3.113150 0.000000 3.163765 2.896361 2.862981 3.097296 4.725258 9.296463 10.692659 8.264079 11.797087 6.857616 13.180598 5.969881 14.326984 4.578918 15.699607 4.059196 16.865639 2.187268 1.103510 9.463166 9.046937 10.714764 11.068189 8.743931 8.296114 11.600879 11.931259 6.515385 7.077560 13.487731 13.196446 6.616569 6.020077 14.166747 14.440842 4.889213 4.041837 15.956803 15.708517 4.928961 4.079827 16.769043 17.825174 17.004662 3.118425 2.537571 1.792606 0.000000 4.442330 4.545688 3.461247 4.318285 5.908882 10.592261 11.932507 9.578854 13.020813 8.257780 14.365406 7.382897 15.499061 6.125332 16.843155 5.551430 17.999212 2.167346 1.106118 10.866970 10.240939 11.835928 12.381275 10.132257 9.461896 12.736359 13.247729 7.801323 8.602944 14.740770 14.283034 8.087610 7.236744 15.261906 15.693409 6.570659 5.484666 17.162795 16.768589 6.431929 5.302659 17.833875 18.943059 18.208654 2.534823 2.554032 1.791358 1.788208 0.000000 C14H30O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21239999999983 AuxInfo=1/0/N:17,19,15,18,13,11,9,7,6,8,10,12,14,16,4,5,3,2,1/E:(15,16)/CRV:15.1,16.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s3;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2067693 0.0469252 0.0462032 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= 15931 NPrTT= 77516 LenC2= 10672 LenP2D= 32205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.17D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 229 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1248.21201823611 -1248.45397129591 -0.241953059804 -1248.19396938522 0.260001910689 -1247.09708014785 1.096889237372 -1248.95723770344 -1.860157555588 -1248.07901724732 0.878220456121 -1248.98310617717 -0.904088929852 -1249.06936371171 -0.086257534545 -1249.07499170963 -0.005627997921 -1249.07649979982 -0.001508090189 -1249.07669479405 -0.000194994231 -1249.07670074020 -0.000005946149 -1249.07696052809 -0.000259787883 -1249.07696114408 -0.000000615994 -1249.07696007138 0.000001072700 -1249.07696135472 -0.000001283339 -1249.07696140932 -0.000000054598 -1249.07696141345 -0.000000004134 -1249.07696141380 -0.000000000353 -1249.07696141388 -0.000000000073 -1249.07696141393 -0.000000000050 -1249.07696141 21 1.243608449217e+03 -5.903284244709e+03 1.923557911594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221872 IEndB= 221872 NGot= 402653184 MDV= 402514775 LenX= 402514775 LenY= 402447770 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652432 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= 560000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 3.86D+02 8.78D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 3.20D+02 4.26D+00. 147 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.06D+00 1.98D-01. 144 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 4.42D-04 3.98D-03. 63 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.34D-08 1.89D-05. 6 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 3.47D-12 2.18D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 8.27D-16 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 657 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.462 7.263 177.401 -0.696 1.231 161.654 389.102 8.643 348.927 6.270 6.324 344.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3519.500S 2017-10-13T13:13:43.000+02:00 -88.33553 -18.82162 -18.82026 -18.80482 -18.80394 -9.96758 -9.96363 -9.91152 -9.90551 -9.90038 -9.89700 -9.89240 -9.88938 -9.88732 -9.88652 -9.88595 -9.88492 -9.88420 -9.87816 -7.92482 -5.94477 -5.94298 -5.94255 -1.02779 -0.93863 -0.93164 -0.92266 -0.74235 -0.72758 -0.71157 -0.70005 -0.68710 -0.66059 -0.63672 -0.61396 -0.58364 -0.56175 -0.54979 -0.53258 -0.51910 -0.51104 -0.50759 -0.49301 -0.46918 -0.44868 -0.44334 -0.42926 -0.41825 -0.41533 -0.40078 -0.39635 -0.39269 -0.38041 -0.37495 -0.37362 -0.36803 -0.36298 -0.34952 -0.34611 -0.34108 -0.33852 -0.32912 -0.32772 -0.32348 -0.31148 -0.30462 -0.29950 -0.29498 -0.29069 -0.28619 -0.28412 -0.28100 -0.27803 -0.27643 -0.27630 -0.27422 -0.27082 -0.27028 -0.26634 -0.25464 -0.25292 -0.15315 -0.08450 -0.04449 0.01065 0.05198 0.06805 0.07745 0.08208 0.08379 0.08886 0.09322 0.09592 0.10346 0.11007 0.11272 0.11768 0.12902 0.13800 0.14200 0.14402 0.14681 0.15014 0.15353 0.15458 0.16133 0.16444 0.16690 0.17653 0.17904 0.17956 0.18009 0.18164 0.18561 0.18706 0.18978 0.19301 0.19593 0.19814 0.20353 0.20434 0.21421 0.22388 0.23072 0.23529 0.23582 0.24261 0.24531 0.24644 0.26194 0.26354 0.26810 0.27107 0.27995 0.28527 0.29166 0.29486 0.30023 0.30461 0.30609 0.30837 0.31416 0.31724 0.31982 0.33191 0.34634 0.35135 0.35505 0.36732 0.38097 0.38299 0.38521 0.39146 0.41017 0.41376 0.42824 0.43262 0.45162 0.45838 0.46753 0.47175 0.48627 0.48894 0.49768 0.50154 0.50937 0.52422 0.53539 0.54131 0.55207 0.55417 0.56694 0.58504 0.61943 0.62129 0.62566 0.66209 0.71273 0.72976 0.74470 0.75545 0.75990 0.78774 0.79265 0.82503 0.83674 0.85678 0.87251 0.88323 0.89045 0.91447 0.92712 0.93198 0.95289 0.95973 0.96289 0.97934 0.98373 0.98997 0.99470 1.00639 1.01705 1.01998 1.02573 1.03600 1.05878 1.06900 1.07070 1.08460 1.09177 1.10127 1.10914 1.11448 1.12457 1.13600 1.14292 1.15842 1.16933 1.17439 1.17622 1.17694 1.18745 1.19044 1.21376 1.26036 1.27520 1.32111 1.32918 1.34585 1.38275 1.41738 1.48021 1.54047 1.56347 1.72817 4.99785 5.02820 5.08831 7.20427 22.45856 22.46771 22.51230 22.54889 22.57496 22.59864 22.60408 22.62123 22.64012 22.65541 22.66875 22.68104 22.68888 22.69251 41.36262 41.39352 41.41846 41.50533 191.41337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.189246 -0.387879 -0.377937 -0.494043 -0.487804 -0.385502 -0.384305 -0.383835 -0.382199 -0.378029 -0.372672 -0.379621 -0.353368 -0.384589 -0.356608 -0.293615 -0.696355 -0.270343 -0.644453 0.195447 0.194292 0.193336 0.194173 0.196172 0.194702 0.192054 0.192717 0.196784 0.199327 0.189915 0.189343 0.200550 0.197462 0.187547 0.188009 0.224703 0.220059 0.195013 0.194673 0.244265 0.227258 0.209569 0.215344 0.209807 0.238645 0.248141 0.226093 0.251414 0.217096 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 S O O O O C C C C C C C C C C C C C C 1.189246 -0.387879 -0.377937 -0.494043 -0.487804 0.004237 0.003203 0.007039 0.002573 0.018082 0.006586 0.018391 0.022188 0.060173 0.033078 0.177908 -0.061636 0.216443 0.050151 0.00000 -1.20011657e+00 1.29212217e+00 -3.33298825e-01 2.89462356e+02 7.26332320e+00 1.77401329e+02 -6.95939109e-01 1.23068377e+00 1.61654325e+02 -18.5329 -0.0022 -0.0017 -0.0012 2.0142 4.9391 11.1939 17.4461 21.4247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.6065 17.0920 21.3653 26.0225 36.9913 46.8160 52.7307 56.7302 68.4729 83.4667 90.9814 98.6409 108.8759 120.8600 123.5970 133.5397 147.2247 156.9957 164.3910 175.5137 199.4288 228.1516 230.0322 232.3474 249.5531 273.6454 305.6839 337.2348 351.5144 382.9631 419.6714 435.5803 463.2912 480.0377 497.2746 502.2126 579.7822 720.2100 722.7969 729.3529 743.2457 766.6010 783.3210 796.4514 812.7094 839.8533 853.8421 887.7430 889.9849 894.5511 942.3450 979.8905 985.7017 991.6622 995.2216 1002.5845 1015.0955 1031.0988 1031.9554 1050.0326 1066.7931 1075.4870 1080.7497 1081.6462 1088.1367 1090.9164 1123.3241 1125.2369 1148.1385 1181.4714 1201.7705 1204.4873 1227.0777 1235.1337 1251.6301 1256.2318 1262.6909 1269.7858 1278.6162 1280.8050 1288.4472 1289.0485 1291.4856 1297.5480 1298.4962 1313.7195 1334.9983 1340.0712 1349.2105 1351.4235 1354.3501 1356.8386 1358.0518 1386.7975 1396.6274 1440.4801 1459.1152 1459.3027 1462.3402 1462.6314 1462.9485 1465.9876 1467.5135 1471.5576 1475.6374 1476.5637 1476.8591 1481.1246 1485.1652 1488.2509 1490.0968 2948.7948 2949.0771 2950.9502 2952.2124 2955.4033 2958.5760 2962.3948 2967.2295 2968.6666 2971.3429 2981.9276 2985.7868 2989.5846 2991.2264 2991.8425 2998.1421 3001.6350 3002.2164 3006.2609 3016.1386 3026.5930 3036.0348 3043.0124 3052.4647 3062.8289 3067.7492 3070.3959 3079.1824 3087.4945 3107.8206 2.5899 3.8975 4.6269 2.2991 2.7417 2.7503 2.0812 4.0352 2.3786 2.3788 2.8746 3.1228 2.6573 5.0009 2.2392 2.0944 2.0149 2.1304 4.2547 2.4619 5.4900 4.2918 1.1340 2.1736 2.4483 4.9832 3.9756 5.5847 4.9601 3.7277 5.0334 3.4011 3.6671 4.3819 3.0671 6.6800 10.1507 1.0590 1.0685 1.0834 1.1056 1.1310 1.2142 1.1619 3.4159 1.2130 15.1817 1.8803 1.2379 8.8338 1.2039 5.1750 6.0520 1.2131 6.4004 2.3741 4.0185 1.1526 2.9695 3.2595 2.7632 2.7023 2.2305 2.1417 2.7147 2.2234 2.9407 1.5782 1.3462 1.8554 1.5642 1.2669 1.4101 1.2965 1.3066 1.1308 1.2900 1.1806 1.0791 1.0655 1.1152 1.2396 1.1184 1.1014 1.1169 1.3258 1.3798 1.2092 1.4744 1.5453 1.5880 1.6073 1.5008 1.2168 1.2207 1.0840 1.0743 1.0730 1.0576 1.0563 1.0686 1.0687 1.0751 1.0825 1.0530 1.0794 1.0438 1.0878 1.0908 1.0899 1.0944 1.0586 1.0586 1.0591 1.0592 1.0592 1.0590 1.0588 1.0588 1.0585 1.0363 1.0963 1.0974 1.0559 1.0989 1.0363 1.1006 1.0581 1.0584 1.1023 1.1041 1.1048 1.1048 1.1046 1.1059 1.1057 1.1007 1.0993 1.1082 1.0978 1.1024 0.0003 0.0007 0.0012 0.0009 0.0022 0.0036 0.0034 0.0077 0.0066 0.0098 0.0140 0.0179 0.0186 0.0430 0.0202 0.0220 0.0257 0.0309 0.0677 0.0447 0.1286 0.1316 0.0354 0.0691 0.0898 0.2199 0.2189 0.3742 0.3611 0.3221 0.5223 0.3802 0.4637 0.5949 0.4469 0.9927 2.0104 0.3236 0.3289 0.3396 0.3598 0.3916 0.4389 0.4342 1.3293 0.5041 6.5212 0.8731 0.5777 4.1649 0.6299 2.9277 3.4645 0.7029 3.7351 1.4060 2.4396 0.7220 1.8632 2.1174 1.8528 1.8416 1.5350 1.4763 1.8938 1.5590 2.1863 1.1774 1.0455 1.5259 1.3310 1.0830 1.2510 1.1654 1.2060 1.0514 1.2118 1.1215 1.0394 1.0298 1.0908 1.2136 1.0991 1.0926 1.1095 1.3482 1.4489 1.2793 1.5814 1.6628 1.7161 1.7434 1.6308 1.3788 1.4028 1.3252 1.3475 1.3463 1.3325 1.3314 1.3475 1.3533 1.3642 1.3811 1.3510 1.3866 1.3414 1.4060 1.4175 1.4222 1.4317 5.4233 5.4244 5.4337 5.4389 5.4508 5.4617 5.4748 5.4923 5.4961 5.3905 5.7433 5.7641 5.5602 5.7931 5.4653 5.8287 5.6166 5.6205 5.8693 5.9179 5.9629 6.0001 6.0263 6.0714 6.1113 6.1031 6.1057 6.1906 6.1660 6.2733 0.4080 0.7481 0.3401 0.1027 1.0652 0.5388 0.1630 0.6456 0.9287 0.2903 0.1682 0.8412 0.5965 0.6876 0.0347 0.2932 0.0270 0.0723 0.8051 3.8221 1.1516 1.1127 0.0217 2.0352 1.6461 8.6050 1.0064 14.8081 2.6289 0.9122 31.0000 3.9291 5.3840 21.2627 1.9971 94.4049 131.0752 17.3127 0.3579 7.5351 0.2855 3.2300 4.3140 0.0040 27.9047 2.4734 115.3688 7.3804 0.8202 26.9489 0.1464 2.1305 24.6377 1.9448 43.9087 53.0700 6.7320 0.9958 9.6052 0.8110 0.5296 2.0740 0.8131 0.2113 4.5706 6.8026 31.7136 16.6008 1.1015 0.0236 0.1763 37.1213 0.0227 2.8276 0.0630 4.3532 2.0244 0.1260 0.0036 0.5125 0.1550 0.6380 0.1596 0.1276 0.0127 0.1814 0.3422 25.4113 0.1548 4.7644 0.7314 0.5339 1.8450 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