Gaussian 09 GINC-KIMIK2020 CBGUSER 000290085 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17059999999992 0 1 AuxInfo=1/0/N:12,17,16,15,14,11,7,9,8,5,6,13,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s2;s3;s2;s4s7;s3;s8;s4;s10s11;s10;s13;s14;s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5933.inp" -scrdir="/scratch/" chk=000290085.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 000290085 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 4 6 3 5 6 8 7 10 18 5 9 12 19 20 21 22 9 23 24 11 25 26 27 28 13 14 13 29 30 31 32 33 15 16 34 17 35 17 36 37 1.4649 1.4563 1.5577 1.5495 1.5544 1.5293 1.5481 1.5137 1.1221 1.5459 1.5443 1.5175 1.0967 1.1007 1.0995 1.0991 1.5369 1.106 1.11 1.5317 1.108 1.1063 1.1067 1.104 1.4086 1.4051 1.5051 1.1098 1.1117 1.0935 1.0978 1.0983 1.4051 1.3954 1.0898 1.3949 1.0886 1.3981 1.0878 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 6 2 2 2 7 7 10 1 1 1 5 5 9 2 2 2 4 4 19 1 1 1 2 2 21 3 3 3 9 9 23 2 2 2 11 11 25 4 4 4 7 7 27 3 3 13 8 8 8 13 13 29 4 4 4 31 31 32 10 10 11 10 10 16 13 13 17 14 14 17 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 5 6 8 6 8 8 7 10 18 10 18 18 5 9 12 9 12 12 4 19 20 19 20 20 2 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 7 27 28 27 28 28 13 14 14 13 29 30 29 30 30 31 32 33 32 33 33 11 15 15 16 34 34 17 35 35 17 36 36 16 37 37 108.6701 107.5134 111.2669 110.2926 101.214 113.4412 112.7268 110.0743 112.5286 107.3266 112.1526 108.0799 106.3978 103.8249 108.3153 105.5889 109.2717 115.5718 113.512 99.609 113.5794 111.9363 113.3218 111.6858 106.7826 106.3226 105.5729 106.4058 113.3373 114.0217 110.4787 113.7643 109.6775 109.0756 109.2583 108.6614 106.1169 110.7806 109.6091 110.7072 109.9154 110.0119 105.6936 111.8708 109.3865 109.5354 108.9055 110.6357 106.3451 121.6406 119.4484 118.848 113.3641 109.2381 109.8342 110.0477 108.5476 105.511 112.0009 110.9491 110.9109 108.3134 108.2969 106.1434 122.3408 119.7608 117.8927 121.0792 119.8039 119.1169 120.7311 119.7546 119.5143 119.877 120.0097 120.1132 119.6937 120.1245 120.1816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 6 6 6 4 4 4 5 5 5 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 6 6 6 2 2 2 10 10 10 18 18 18 2 2 7 7 18 18 1 1 1 9 9 9 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 5 5 5 9 9 9 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 14 14 3 3 13 13 8 8 29 29 30 30 10 10 11 11 10 10 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 9 12 2 21 22 7 10 18 7 10 18 7 10 18 4 19 20 4 19 20 4 19 20 1 21 22 1 21 22 1 21 22 11 25 26 11 25 26 11 25 26 9 23 24 9 23 24 9 23 24 13 14 13 14 13 14 2 19 20 2 19 20 2 19 20 7 27 28 7 27 28 7 27 28 31 32 33 31 32 33 31 32 33 4 27 28 4 27 28 4 27 28 13 29 30 13 29 30 13 29 30 11 15 11 15 16 34 16 34 10 15 10 15 10 15 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 37 26.8627 -89.2086 148.8785 0.489 -120.1834 122.3867 62.8433 -171.2678 -54.5522 -47.134 78.7549 -164.5295 -173.0021 -47.1131 69.6024 -74.9985 45.7987 166.8237 41.7648 162.562 -76.4129 162.779 -76.4238 44.6012 86.6929 -157.7753 -30.2256 -27.2841 88.2477 -144.2027 -148.7997 -33.2679 94.2817 62.0386 -59.4251 -175.6343 -177.2956 61.2407 -54.9684 -63.0012 175.535 59.3259 -44.4958 -167.1925 76.9836 -170.5975 66.7058 -49.1181 72.431 -50.2657 -166.0896 18.047 -164.8754 142.8034 -40.119 -99.2212 77.8564 -42.7747 -163.7587 75.5895 72.6214 -48.3626 -169.0145 -157.8974 81.1186 -39.5333 54.3565 -66.3988 177.407 -58.125 -178.8803 64.9255 171.2745 50.5191 -65.675 -179.771 -58.6018 59.1078 -65.6588 55.5104 173.22 61.7285 -177.1023 -59.3926 42.2296 163.264 -80.1951 165.1562 -73.8094 42.7316 -79.48 41.5544 158.0954 -46.057 -169.1683 75.5556 75.2262 -47.885 -163.1611 -168.7887 68.1 -47.1761 -2.66 178.2282 -179.7547 1.1335 -178.2709 1.6481 -1.1113 178.8077 16.6362 -164.2362 139.3006 -41.5718 -105.694 73.4336 -0.468 179.5988 -179.619 0.4479 0.4034 -179.6787 -179.5162 0.4017 -0.2516 179.9108 179.6817 -0.1559 0.2867 -179.8757 -179.6311 0.2064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9547 LenP2D= 32107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.20D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00425 0.00578 0.00612 0.00938 0.01167 0.01286 0.01311 0.01587 0.01964 0.02072 0.02079 0.02090 0.02129 0.02131 0.02141 0.02926 0.03029 0.03307 0.03779 0.03826 0.04137 0.04331 0.04749 0.04881 0.04965 0.05121 0.05310 0.05407 0.05639 0.05681 0.05687 0.05812 0.05920 0.06490 0.06878 0.07680 0.07841 0.07953 0.08062 0.08160 0.08368 0.08645 0.09476 0.09675 0.09971 0.11146 0.11539 0.11641 0.11654 0.13634 0.15673 0.15927 0.16000 0.16003 0.16003 0.16021 0.16046 0.16252 0.17238 0.19563 0.20900 0.21988 0.22618 0.23912 0.24495 0.24991 0.25449 0.26031 0.26304 0.27653 0.27940 0.28177 0.28784 0.29862 0.30620 0.31335 0.31412 0.31907 0.32419 0.32618 0.32637 0.32837 0.32979 0.33008 0.33175 0.33316 0.33624 0.33772 0.33825 0.33896 0.33988 0.34395 0.34424 0.34940 0.34981 0.35062 0.35249 0.36788 0.39842 0.41532 0.44416 0.45745 0.46118 0.47407 RFO step: Lambda=-1.16807352D-07. 1 2 3 0.00094467 0.00000139 0.00000000 0.00000142 0.00000048 0.00000048 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 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 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.85192 2.81289 2.95918 2.93170 2.93886 2.90957 2.94651 2.90790 2.10496 2.91860 2.93127 2.88690 2.08716 2.09230 2.09609 2.08990 2.92770 2.08941 2.08950 2.91470 2.09490 2.09343 2.09064 2.09646 2.69617 2.68478 2.88434 2.09166 2.09816 2.08954 2.08606 2.08723 2.68012 2.66463 2.06991 2.66360 2.07447 2.67132 2.07085 2.07065 1.87911 1.89368 1.93843 1.91803 1.74944 1.98897 1.96909 1.92695 1.96820 1.84618 1.97470 1.87401 1.86551 1.79165 1.89163 1.86731 1.90332 2.02161 1.97499 1.76843 1.96653 1.92885 1.97112 1.92734 1.89924 1.86144 1.88900 1.89552 1.93911 1.97325 1.90296 1.97114 1.92545 1.90034 1.90301 1.89763 1.86295 1.93707 1.90478 1.91879 1.91266 1.91954 1.86972 1.94378 1.91072 1.89710 1.90645 1.93210 1.87223 2.12333 2.09436 2.06461 1.96789 1.92406 1.90571 1.91242 1.90207 1.84766 1.93462 1.92997 1.92584 1.89676 1.88885 1.88652 2.12442 2.08493 2.07376 2.12656 2.08470 2.07192 2.12245 2.07258 2.08815 2.08823 2.09439 2.10056 2.07958 2.10036 2.10324 0.42975 -1.58239 2.56566 0.06137 -2.02634 2.19320 1.06251 -2.99267 -0.95963 -0.84423 1.38378 -2.86637 -3.03546 -0.80744 1.22559 -1.26019 0.85091 2.97982 0.77238 2.88348 -1.27079 2.88013 -1.29195 0.83696 1.47764 -2.75059 -0.60439 -0.52117 1.53378 -2.60321 -2.64314 -0.58818 1.55801 1.10506 -1.00459 -3.05052 -3.04862 1.12491 -0.92102 -1.06854 3.10499 1.05906 -0.80069 -2.93524 1.30899 -3.02512 1.12352 -0.91544 1.20397 -0.93058 -2.96953 0.29870 -2.88886 2.50133 -0.68623 -1.72280 1.37283 -0.75185 -2.85972 1.29242 1.25181 -0.85607 -2.98711 -2.77978 1.39553 -0.73551 0.88890 -1.22122 3.02202 -1.04907 3.12399 1.08405 2.95697 0.84685 -1.19310 3.11270 -1.06570 1.02055 -1.18559 0.91920 3.00545 1.03058 3.13536 -1.06157 0.79495 2.90757 -1.31783 2.94201 -1.22855 0.82923 -1.31628 0.79634 2.85413 -0.84999 -2.99341 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2.68479 2.88423 2.09169 2.09822 2.08947 2.08616 2.08732 2.68014 2.66465 2.06994 2.66363 2.07447 2.67134 2.07087 2.07068 1.87923 1.89354 1.93845 1.91820 1.74935 1.98919 1.96890 1.92687 1.96836 1.84624 1.97459 1.87406 1.86544 1.79145 1.89148 1.86709 1.90348 2.02194 1.97499 1.76855 1.96629 1.92897 1.97109 1.92764 1.89902 1.86156 1.88911 1.89568 1.93902 1.97308 1.90286 1.97127 1.92543 1.90034 1.90297 1.89777 1.86273 1.93700 1.90503 1.91883 1.91263 1.91948 1.86957 1.94396 1.91058 1.89726 1.90630 1.93214 1.87213 2.12335 2.09424 2.06471 1.96798 1.92423 1.90549 1.91245 1.90218 1.84746 1.93502 1.93018 1.92557 1.89672 1.88886 1.88620 2.12435 2.08491 2.07386 2.12649 2.08469 2.07200 2.12239 2.07268 2.08810 2.08821 2.09443 2.10054 2.07965 2.10032 2.10320 0.43026 -1.58191 2.56634 0.06070 -2.02702 2.19248 1.06282 -2.99244 -0.95937 -0.84375 1.38417 -2.86594 -3.03485 -0.80693 1.22614 -1.26036 0.85067 2.97921 0.77214 2.88317 -1.27148 2.87971 -1.29245 0.83609 1.47801 -2.75006 -0.60420 -0.52060 1.53451 -2.60282 -2.64268 -0.58757 1.55829 1.10469 -1.00506 -3.05098 -3.04890 1.12453 -0.92139 -1.06892 3.10451 1.05859 -0.80075 -2.93531 1.30919 -3.02524 1.12338 -0.91530 1.20397 -0.93059 -2.96927 0.29838 -2.88921 2.50094 -0.68665 -1.72324 1.37236 -0.75202 -2.85967 1.29257 1.25144 -0.85621 -2.98716 -2.77971 1.39582 -0.73512 0.88941 -1.22054 3.02281 -1.04833 3.12490 1.08507 2.95711 0.84715 -1.19268 3.10938 -1.06867 1.01714 -1.18911 0.91602 3.00183 1.02760 3.13273 -1.06464 0.79449 2.90695 -1.31864 2.94158 -1.22914 0.82845 -1.31691 0.79555 2.85314 -0.85014 -2.99378 1.26684 1.25512 -0.88853 -2.91109 -2.97727 1.16227 -0.86029 -0.05487 3.10008 3.13196 0.00372 -3.10110 0.03676 -0.00396 3.13390 0.32739 -2.82748 2.47760 -0.67726 -1.79147 1.33684 -0.00020 -3.13870 -3.12882 0.01586 0.00059 3.14004 -3.13730 0.00216 -0.00322 -3.14002 3.13525 -0.00155 0.00301 3.13980 -3.13643 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.007307 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.284987e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 4 6 3 5 6 8 7 10 18 5 9 12 19 20 21 22 9 23 24 11 25 26 27 28 13 14 13 29 30 31 32 33 15 16 34 17 35 17 36 37 1.5092 1.4885 1.5659 1.5514 1.5552 1.5397 1.5592 1.5388 1.1139 1.5445 1.5512 1.5277 1.1045 1.1072 1.1092 1.1059 1.5493 1.1057 1.1057 1.5424 1.1086 1.1078 1.1063 1.1094 1.4268 1.4207 1.5263 1.1069 1.1103 1.1057 1.1039 1.1045 1.4183 1.4101 1.0954 1.4095 1.0978 1.4136 1.0958 1.0957 -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 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 4 3 3 3 5 5 6 2 2 2 7 7 10 1 1 1 5 5 9 2 2 2 4 4 19 1 1 1 2 2 21 3 3 3 9 9 23 2 2 2 11 11 25 4 4 4 7 7 27 3 3 13 8 8 8 13 13 29 4 4 4 31 31 32 10 10 11 10 10 16 13 13 17 14 14 17 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 5 6 8 6 8 8 7 10 18 10 18 18 5 9 12 9 12 12 4 19 20 19 20 20 2 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 7 27 28 27 28 28 13 14 14 13 29 30 29 30 30 31 32 33 32 33 33 11 15 15 16 34 34 17 35 35 17 36 36 16 37 37 107.665 108.5001 111.0637 109.8952 100.2356 113.9594 112.8207 110.4061 112.7696 105.7785 113.1419 107.3727 106.8859 102.6539 108.3823 106.989 109.0522 115.8295 113.1586 101.3235 112.6738 110.515 112.9368 110.4286 108.8187 106.6524 108.2318 108.6051 111.103 113.0592 109.0314 112.9382 110.32 108.8815 109.0346 108.7265 106.7389 110.9857 109.1359 109.9386 109.5872 109.9815 107.1269 111.3701 109.4764 108.6958 109.2316 110.7011 107.2709 121.6576 119.9981 118.2937 112.7519 110.2408 109.1892 109.5739 108.9806 105.8628 110.8456 110.5791 110.3424 108.6762 108.2232 108.0895 121.7203 119.4579 118.8176 121.8427 119.4444 118.7125 121.6073 118.7503 119.6422 119.6465 120.0 120.3534 119.1513 120.3416 120.5065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 6 6 6 4 4 4 5 5 5 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 6 6 6 2 2 2 10 10 10 18 18 18 2 2 7 7 18 18 1 1 1 9 9 9 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 5 5 5 9 9 9 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 14 14 3 3 13 13 8 8 29 29 30 30 10 10 11 11 10 10 34 34 13 13 35 35 14 14 36 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 6 6 6 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 9 12 2 21 22 7 10 18 7 10 18 7 10 18 4 19 20 4 19 20 4 19 20 1 21 22 1 21 22 1 21 22 11 25 26 11 25 26 11 25 26 9 23 24 9 23 24 9 23 24 13 14 13 14 13 14 2 19 20 2 19 20 2 19 20 7 27 28 7 27 28 7 27 28 31 32 33 31 32 33 31 32 33 4 27 28 4 27 28 4 27 28 13 29 30 13 29 30 13 29 30 11 15 11 15 16 34 16 34 10 15 10 15 10 15 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 24.6229 -90.6641 147.0013 3.5163 -116.1005 125.6611 60.8772 -171.4671 -54.9827 -48.371 79.2846 -164.2309 -173.9188 -46.2632 70.2213 -72.2037 48.7536 170.7312 44.254 165.2114 -72.811 165.0194 -74.0232 47.9544 84.6626 -157.597 -34.6292 -29.8611 87.8794 -149.1528 -151.4406 -33.7002 89.2676 63.3155 -57.5586 -174.7819 -174.6733 64.4526 -52.7707 -61.223 177.9029 60.6796 -45.8764 -168.1768 74.9999 -173.3269 64.3727 -52.4507 68.9824 -53.3181 -170.1414 17.1142 -165.5193 143.3156 -39.3178 -98.7094 78.6571 -43.0779 -163.8502 74.0502 71.7234 -49.0489 -171.1485 -159.2696 79.9581 -42.1415 50.9303 -69.9708 173.1489 -60.1073 178.9916 62.1113 169.4218 48.5207 -68.3596 178.3445 -61.0603 58.4732 -67.9292 52.666 172.1995 59.0479 179.6432 -60.8234 45.5471 166.5914 -75.5061 168.5647 -70.391 47.5115 -75.4172 45.6271 163.5296 -48.7006 -171.5095 72.591 71.9069 -50.9021 -166.8016 -170.5781 66.6129 -49.2865 -3.1337 177.6248 179.4564 0.2149 -177.6791 2.1034 -0.2248 179.5577 18.7317 -162.0221 141.9127 -38.8412 -102.6783 76.5679 -0.0132 -179.8353 -179.2767 0.9012 0.0275 179.9074 -179.7565 0.1234 -0.1865 -179.9084 179.634 -0.0879 0.1784 179.8998 -179.701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:12,17,16,15,14,11,7,9,8,5,6,13,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s2;s3;s2;s4s7;s3;s8;s4;s10s11;s10;s13;s14;s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410275 0.000000 3.197019 1.557745 0.000000 1.464894 2.364441 2.922267 0.000000 2.370232 1.549535 2.506068 1.545902 0.000000 1.456331 1.554388 2.568890 2.373326 2.398748 0.000000 2.880606 2.545302 1.548078 2.552412 2.977673 2.895633 0.000000 3.720341 1.529266 2.533296 3.770132 2.573915 2.567387 3.895295 0.000000 2.439752 2.912798 2.583787 1.544254 2.519992 3.136200 1.536853 4.402997 0.000000 4.227407 2.554334 1.513672 4.306949 3.873442 3.249817 2.540656 2.898482 3.915623 0.000000 4.468271 2.519315 3.008482 4.845843 3.920534 3.064034 4.362676 1.531720 5.255800 2.553018 0.000000 2.375577 3.759315 4.415946 1.517465 2.591844 3.600432 3.911984 5.014567 2.560690 5.823207 6.200846 0.000000 4.745641 2.889062 2.551966 5.056166 4.383011 3.455177 3.778670 2.537709 5.016282 1.408636 1.505093 6.542359 0.000000 5.188758 3.848913 2.521293 5.225150 5.024204 4.400861 2.940066 4.293907 4.459554 1.405126 3.824142 6.708009 2.422523 0.000000 5.996044 4.286088 3.834285 6.407293 5.787941 4.686907 4.905846 3.814793 6.264296 2.433829 2.493655 7.900195 1.405105 2.784184 0.000000 6.349182 4.980899 3.814390 6.537621 6.282919 5.419155 4.294589 5.149444 5.826341 2.438408 4.309472 8.032973 2.805475 1.395397 2.415047 0.000000 6.696681 5.158044 4.330173 7.046461 6.605748 5.538374 5.117946 4.957877 6.608417 2.817234 3.789547 8.560428 2.433737 2.417745 1.394869 1.398107 0.000000 3.998536 2.174110 1.122080 3.351432 2.656353 3.502426 2.175725 2.828650 2.922115 2.123495 3.510716 4.712673 3.100394 2.908343 4.312205 4.176181 4.748455 0.000000 3.349307 2.227862 2.678055 2.221476 1.096699 3.392011 3.196484 3.009824 2.717955 4.087347 4.394438 3.066906 4.720907 5.118337 6.100608 6.408692 6.828269 2.355848 0.000000 2.765414 2.210601 3.479236 2.204250 1.100653 2.785118 4.038438 2.751572 3.487260 4.714821 4.192770 2.749525 4.973055 5.962507 6.357413 7.152330 7.322196 3.616012 1.763875 0.000000 2.046845 2.231392 3.516773 3.075098 2.913013 1.099508 3.991005 2.699605 4.113439 4.054560 3.144564 4.020583 3.918849 5.281797 5.060522 6.172772 6.078987 4.368014 3.965345 2.884900 0.000000 2.057432 2.239424 2.680542 3.098939 3.331331 1.099079 2.813204 3.151268 3.436185 2.934808 3.152240 4.368068 3.164789 3.877566 4.205024 4.764136 4.901243 3.771018 4.220298 3.854855 1.806230 0.000000 3.950596 3.496343 2.184651 3.488765 3.874581 3.979684 1.105955 4.706449 2.169392 2.846318 5.067394 4.718978 4.232181 2.741039 5.186484 4.065880 5.125682 2.439095 3.846279 4.968539 5.074462 3.791535 0.000000 2.729558 2.920669 2.179852 2.949039 3.598069 2.706472 1.109980 4.238582 2.164635 2.701689 4.433017 4.254055 3.790960 2.989318 4.778521 4.173667 4.939306 3.084470 4.064099 4.550262 3.772850 2.252569 1.771085 0.000000 4.503416 2.168789 2.762782 4.224795 2.832069 3.519495 4.225291 1.108008 4.707082 3.164743 2.174870 5.417498 2.922385 4.449836 4.114547 5.306156 5.170556 2.601473 2.852526 3.038905 3.748885 4.106957 4.863328 4.790235 0.000000 3.873496 2.181518 3.503682 4.024290 2.799762 2.822744 4.717862 1.106310 4.974250 3.960240 2.174831 5.032743 3.477553 5.363726 4.651301 6.184947 5.889453 3.798950 3.362437 2.526712 2.536234 3.587910 5.620232 5.000875 1.764863 0.000000 2.736322 3.843918 3.505915 2.178092 3.482935 3.705355 2.165381 5.367326 1.106700 4.670341 6.112098 2.741176 5.798332 5.028235 6.964588 6.336672 7.198308 3.944113 3.762480 4.342125 4.646274 3.831610 2.585578 2.370533 5.762348 5.892719 0.000000 3.397386 3.475371 3.012905 2.178013 2.792702 4.040174 2.185561 4.830475 1.104011 4.401864 5.815922 2.858394 5.561814 4.861042 6.814238 6.253411 7.111152 2.931187 2.549651 3.740988 4.976022 4.431899 2.412502 3.064789 4.892941 5.419531 1.769551 0.000000 5.506631 3.469630 3.930113 5.814576 4.729534 4.113933 5.369073 2.167468 6.256094 3.368870 1.109762 7.120234 2.154539 4.514430 2.675451 4.784250 4.032819 4.223425 5.081048 4.872674 4.054441 4.243402 5.997721 5.502546 2.427721 2.558517 7.158577 6.726044 0.000000 4.305657 2.898574 3.604249 5.000955 4.291652 2.853777 4.724785 2.176593 5.552029 3.166982 1.111696 6.279495 2.136735 4.369180 2.870045 4.769976 4.160187 4.320514 4.977930 4.448188 2.664730 2.813846 5.536729 4.557778 3.080838 2.434960 6.280729 6.268944 1.768415 0.000000 3.356466 4.297424 4.795449 2.177525 2.921954 4.458864 4.307643 5.485943 2.853206 6.282460 6.782150 1.093475 7.085859 7.109555 8.464230 8.478924 9.082879 4.847153 3.007167 3.090706 4.928044 5.245841 4.944567 4.855939 5.685824 5.541575 3.095190 2.714832 7.640428 7.004015 0.000000 2.615642 3.998834 4.972618 2.167777 2.831761 3.709991 4.709440 5.033754 3.512450 6.318172 6.258797 1.097849 6.833947 7.343947 8.194712 8.618814 8.996070 5.305408 3.448647 2.553176 3.822207 4.601610 5.614401 4.973544 5.500760 4.810600 3.752343 3.859971 7.110188 6.233936 1.776336 0.000000 2.619434 4.480249 4.988281 2.167633 3.532428 4.035874 4.189592 5.832856 2.820757 6.313956 6.877949 1.098292 7.101989 7.064238 8.402169 8.365901 8.965517 5.404280 4.047105 3.766118 4.482614 4.608106 4.930194 4.328451 6.326628 5.890438 2.549455 3.243359 7.862439 6.853467 1.776510 1.755568 0.000000 5.271363 4.213636 2.716827 5.128772 5.135361 4.766300 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5.301020 4.259750 2.755009 5.191143 5.203397 4.812041 2.685320 4.957329 4.142788 2.179046 4.753316 6.597626 3.439525 1.095350 3.892950 2.161497 3.426166 3.014665 5.212564 6.230161 5.805108 4.336400 2.101919 2.881879 5.011731 6.025915 4.601337 4.417026 5.510852 5.278174 6.882119 7.366430 6.858110 0.000000 6.690246 4.950814 4.758242 7.207205 6.456082 5.276468 5.935377 4.183684 7.228672 3.445631 2.708129 8.674317 2.171237 3.895431 1.097764 3.430047 2.173100 5.216299 6.809727 6.860654 5.423544 4.783867 6.285115 5.808731 4.465898 4.845535 7.990536 7.739662 2.493559 2.951371 9.253130 8.855898 9.214719 4.990698 0.000000 7.240764 6.022979 4.739074 7.416055 7.263878 6.435515 5.011978 6.257090 6.538628 3.461047 5.462892 8.886663 3.937321 2.175857 3.432368 1.095846 2.182832 5.035791 7.344635 8.175630 7.234712 5.716881 4.563519 4.917460 6.319974 7.312985 6.965128 6.881648 5.910291 5.906107 9.265088 9.551732 9.140353 2.484233 4.342086 0.000000 7.810060 6.295053 5.492469 8.234165 7.766757 6.626578 6.275225 5.975889 7.786496 3.954653 4.714142 9.757644 3.458600 3.438235 2.178934 2.184378 1.095739 5.884878 7.989523 8.438840 7.093474 5.902551 6.215931 6.092462 6.121101 6.866843 8.379640 8.241747 4.776629 5.029328 10.266640 10.182226 10.143560 4.334313 2.505980 2.523605 0.000000 1.0953715 0.3293201 0.2816129 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9527 LenP2D= 31984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.60D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -695.664217982584 -695.772730423207 -0.108512440623 -695.975647117008 -0.202916693801 -695.977404307439 -0.001757190432 -695.982743155975 -0.005338848535 -695.982910232902 -0.000167076927 -695.982923059810 -0.000012826908 -695.982926026741 -0.000002966931 -695.982902763454 0.000023263287 -695.982903345173 -0.000000581719 -695.982903265033 0.000000080140 -695.982903394188 -0.000000129155 -695.982903398708 -0.000000004520 -695.982903398810 -0.000000000102 -695.982903398864 -0.000000000054 -695.982903398881 -0.000000000017 -695.982903399 16 6.929439154758e+02 -4.147489139421e+03 1.493862611532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95625261e-01 1.87441388e-01 6.96171868e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009672258 -0.003577447 -0.014326365 -0.001653212 0.004762983 0.005907444 -0.004347855 0.000507883 0.005146645 -0.009445179 -0.003592189 0.010444274 -0.000454563 -0.001824778 -0.005585054 0.003093636 -0.000320506 0.000039226 0.002889061 -0.005669317 -0.003808123 -0.000819040 0.003427027 0.003208200 -0.004911274 -0.005078053 0.002147090 -0.002785809 -0.001050415 0.002216716 -0.001230074 0.012610929 -0.000881172 -0.005064216 -0.000213893 -0.001164023 0.002372210 0.006157799 -0.000629086 -0.000577658 -0.006120322 0.000352948 0.002293319 0.001156745 -0.000640236 0.004169704 -0.009394387 0.000379485 0.010638818 0.001449365 -0.003138258 -0.002831363 0.001762386 -0.004935205 0.002382910 -0.003669656 0.003750248 -0.001863029 0.003760460 -0.004022470 0.006198871 0.007276732 0.000432111 0.008169660 0.003009328 -0.001127560 -0.001130080 -0.000506087 -0.000659641 0.000377120 0.000766020 0.002326230 0.001060106 -0.001871625 0.000514121 -0.001401467 0.000140001 -0.001586919 -0.000620586 0.000769013 -0.000470623 -0.000992205 0.000511050 0.003687367 0.000425097 -0.001321714 -0.001554598 -0.001197361 0.000312127 0.000866707 -0.002448505 -0.002869047 0.006835551 0.000418628 0.005037705 0.000406759 -0.000100822 -0.004422375 -0.002565220 -0.001063134 -0.002934997 0.000448804 0.001635927 0.005656441 -0.000730376 0.002999702 -0.004689478 -0.000032556 0.005484918 0.000052294 -0.001252439 0.014326365 0.004092635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.989314075424 -695.989337162201 -0.000023086777 -695.989336729967 0.000000432233 -695.989337295528 -0.000000565561 -695.989337302589 -0.000000007061 -695.989337303489 -0.000000000899 -695.989337303624 -0.000000000136 -695.989337303620 0.000000000004 -695.989337304 8 6.923043159400e+02 -4.123978944787e+03 1.482501264769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742548 -9.947008 -9.927975 -9.912253 -9.908412 -9.907951 -9.906597 -9.899792 -9.899166 -9.899131 -9.897431 -9.896495 -9.896350 -9.892058 -9.890161 -9.888296 -9.878562 -0.916541 -0.785739 -0.752010 -0.723861 -0.699219 -0.687061 -0.662516 -0.645728 -0.612009 -0.596604 -0.568943 -0.552622 -0.524389 -0.519771 -0.492195 -0.465410 -0.452236 -0.433776 -0.421670 -0.412972 -0.403643 -0.395477 -0.384236 -0.373444 -0.371900 -0.359667 -0.353867 -0.352529 -0.347415 -0.340108 -0.329510 -0.326647 -0.320289 -0.307340 -0.302788 -0.299594 -0.293342 -0.286080 -0.280793 -0.257607 -0.252343 -0.246907 -0.215047 -0.208486 -0.187547 -0.034051 -0.029222 0.053760 0.073711 0.083034 0.092863 0.097639 0.099966 0.110714 0.116861 0.124028 0.126107 0.130723 0.131996 0.135843 0.139927 0.143369 0.152027 0.156555 0.159304 0.165420 0.168880 0.173596 0.181207 0.183232 0.185552 0.192794 0.204460 0.207207 0.215052 0.222070 0.227753 0.229987 0.236924 0.240819 0.247148 0.253768 0.257585 0.274339 0.280162 0.286548 0.295147 0.308255 0.313934 0.316655 0.322621 0.331892 0.336984 0.337864 0.350211 0.357671 0.363632 0.367878 0.373497 0.384328 0.392131 0.395826 0.402702 0.409676 0.414597 0.418822 0.423019 0.428623 0.435226 0.447852 0.453746 0.461840 0.474064 0.483562 0.500782 0.505585 0.512184 0.525590 0.535056 0.549527 0.550040 0.565339 0.585619 0.596659 0.602191 0.618816 0.630753 0.642930 0.682200 0.699607 0.710569 0.742117 0.784561 0.805673 0.818461 0.830547 0.862985 0.879324 0.901685 0.915502 0.932730 0.946206 0.953781 0.961161 0.977011 0.982881 0.996636 1.010803 1.028024 1.055060 1.073543 1.080034 1.087375 1.098511 1.107211 1.122630 1.138087 1.155545 1.167117 1.173136 1.188966 1.192695 1.204655 1.221223 1.255770 1.267569 1.288076 1.307692 1.349589 1.380947 1.410744 1.481029 1.517654 1.523179 1.598049 1.833444 22.341476 22.488407 22.558735 22.581500 22.586043 22.615629 22.632081 22.648284 22.662982 22.683895 22.693411 22.704124 22.714292 22.734299 22.758529 22.802584 41.596819 29.117608 15.960374 15.957802 15.957689 15.954472 15.954238 15.957038 15.955505 15.956467 15.955687 15.954351 15.954160 15.956764 15.954980 15.957172 15.956421 15.955361 2.294983 1.439815 1.522544 1.423372 1.477944 1.546135 1.531736 1.533037 1.459582 1.550544 1.430890 1.361323 1.460902 1.433819 1.343377 1.475323 1.016612 1.048634 1.150376 1.129466 1.268551 1.031664 1.218729 1.229221 1.181451 1.180610 1.165940 1.298758 1.185669 1.149709 1.348132 1.184786 1.300099 1.293581 1.319976 1.216458 1.357136 1.346317 1.225966 1.632552 1.453561 1.903711 1.174899 1.201854 2.236326 1.355757 1.429475 1.637432 1.312654 1.316264 1.445510 1.152337 1.320574 1.169927 1.325649 1.253038 1.253652 1.261416 1.107747 1.129863 1.158158 1.168849 1.381442 1.261913 1.211248 1.355631 1.264093 1.180062 1.294538 1.279475 1.384492 1.424205 1.361664 1.373433 1.259169 1.366287 1.177180 1.468271 1.329062 1.466710 1.149109 1.548606 1.338266 1.475970 1.442631 1.548988 1.465659 1.656510 1.599889 1.622755 1.661315 1.467206 1.681711 1.718354 1.790031 1.724876 1.683277 2.022567 2.118038 2.210179 1.620348 2.097118 1.845686 1.792953 1.903745 2.069833 2.787913 1.802266 1.907716 2.242551 2.324279 1.918727 2.208720 2.081385 2.006061 2.017368 1.983528 2.003943 1.877415 1.959090 1.826171 1.802844 2.176383 1.896483 1.979198 2.206822 2.423392 2.963379 2.326327 2.275684 2.159291 2.290455 2.288688 2.128028 2.270755 2.628583 2.613403 2.470702 2.948574 2.982558 2.834762 2.960307 3.032558 2.938396 2.967985 3.011456 2.890563 3.016044 2.959651 2.946747 2.982639 2.869434 2.738798 2.785404 2.723674 2.880277 2.642669 2.718907 2.600483 2.779004 2.817836 2.820330 2.774048 2.783650 2.951633 2.946809 2.711239 2.764882 3.074995 2.962602 2.969111 2.927645 3.043400 2.981359 3.200012 5.326383 57.411148 57.414099 57.418868 57.407668 57.404858 57.410595 57.406918 57.406927 57.394694 57.382882 57.398684 57.380673 57.396852 57.390055 57.397303 57.383658 105.842112 6.923043159400D+02 PT1830.100S 2018-04-12T18:07:38.000+02:00 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.259988 0.385271 -0.238528 0.440026 -0.666676 -0.430658 -0.466685 -0.596055 -0.498186 0.272238 -0.584182 -0.797514 0.266516 -0.356901 -0.397861 -0.286123 -0.253565 0.222337 0.236579 0.232604 0.213371 0.215659 0.196818 0.238096 0.224900 0.218872 0.221356 0.194458 0.225837 0.232832 0.210617 0.228400 0.231014 0.226850 0.239233 0.229235 0.229803 0.00000 -9.90795 -9.90660 -9.89979 -9.89917 -9.89913 -9.89743 -9.89649 -9.89635 -9.89206 -9.89016 -9.88830 -9.87856 -0.91654 -0.78574 -0.75201 -0.72386 -0.69922 -0.68706 -0.66252 -0.64573 -0.61201 -0.59660 -0.56894 -0.55262 -0.52439 -0.51977 -0.49219 -0.46541 -0.45224 -0.43378 -0.42167 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6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13244 0.85928 0.94701 0.93158 1.07819 1.24113 1.07075 0.28582 0.39533 0.33130 1.17435 0.81390 0.72109 0.50853 0.86653 0.86676 0.84810 -0.04004 -0.01032 -0.11910 1.17432 0.81391 0.71743 0.62508 0.85571 0.86433 0.90092 0.02916 0.07029 0.17367 1.17453 0.81389 0.74667 0.45048 0.89406 0.88029 0.71279 -0.04661 -0.03239 -0.02215 1.17428 0.81405 0.72080 0.68444 0.86915 0.90042 0.90075 0.11545 0.22493 0.25345 1.17442 0.81406 0.73790 0.66684 0.77824 0.89325 0.90967 0.12169 0.19170 0.12654 1.17428 0.81416 0.72093 0.65641 0.85926 0.88273 0.91867 0.08294 0.14568 0.20224 1.17427 0.81415 0.71875 0.67931 0.87493 0.88915 0.90243 0.12180 0.17577 0.22737 1.17430 0.81412 0.72313 0.63972 0.86649 0.87998 0.91433 0.12009 0.13812 0.21960 1.17439 0.81377 0.74960 0.46283 0.89407 0.91566 0.76992 -0.05440 -0.16177 0.17399 1.17424 0.81414 0.71940 0.67797 0.88505 0.88479 0.91071 0.15128 0.16496 0.19709 1.17422 0.81425 0.72554 0.71268 0.86920 0.93073 0.92334 0.15342 0.25254 0.22540 1.17439 0.81381 0.75141 0.44559 0.91131 0.89805 0.77106 -0.12422 -0.09899 0.19109 1.17436 0.81401 0.75039 0.55351 0.91786 0.93229 0.77142 0.01755 0.17413 0.25552 1.17438 0.81401 0.75069 0.55319 0.91359 0.93048 0.77331 0.06570 0.16692 0.25263 1.17440 0.81412 0.75220 0.53846 0.91475 0.92716 0.76697 0.04958 0.09479 0.24267 1.17441 0.81414 0.75360 0.53486 0.92895 0.91212 0.76638 0.15309 -0.02552 0.23947 0.51297 0.27023 0.51397 0.24902 0.51309 0.25913 0.51667 0.28139 0.51675 0.26778 0.51704 0.28941 0.51304 0.24471 0.51383 0.26245 0.51395 0.27072 0.51358 0.26720 0.51308 0.29588 0.51314 0.26106 0.51256 0.25500 0.50981 0.28267 0.50971 0.26502 0.50905 0.26088 0.51866 0.25847 0.51694 0.25122 0.51661 0.25837 0.51647 0.25722 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.272838 0.370195 -0.224814 0.428438 -0.657741 -0.414310 -0.457311 -0.577935 -0.489882 0.261942 -0.579623 -0.781312 0.266488 -0.361037 -0.394904 -0.275104 -0.251506 0.216799 0.237013 0.227781 0.201948 0.215472 0.193559 0.242246 0.223721 0.215332 0.219221 0.191036 0.225795 0.232433 0.207526 0.225271 0.230071 0.222869 0.231847 0.225011 0.226304 0.00000 1.66305436e-01 1.99034748e-01 7.46022741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4227 0.5059 1.8962 2.0075 -101.6511 -94.6993 -106.8519 1.0632 -7.5599 -1.3457 -0.5836 6.3681 -5.7845 1.0632 -7.5599 -1.3457 51.4137 -2.1243 4.7031 15.0846 -4.5900 5.1072 6.5094 1.2820 -3.0688 -1.3352 -3853.7943 -1107.4351 -399.8764 -19.0624 -65.9173 -35.8418 -5.0519 5.5447 -1.7025 -805.5542 -802.6955 -260.5181 3.5653 14.7187 6.9166 0 -695.9893373 8.711E-9 2.902E-5 -0.433911,4.7345343,-4.3006234,0.7904978,-5.6206011,-1.0004689 C01 [X(C16H20O1)] 0.1663054 0.1990347 0.7460227 @ 0.000016446 0.000028224 0.000103565 0.000046177 -0.000017226 0.000080823 -0.000007540 0.000029893 0.000025929 0.000009455 -0.000038550 -0.000073136 -0.000007234 0.000016495 -0.000087786 -0.000120759 -0.000052412 -0.000042483 -0.000035635 0.000023687 -0.000028792 -0.000024288 -0.000022002 -0.000007261 0.000015130 0.000039261 0.000048625 0.000002385 -0.000004610 -0.000000213 0.000016462 -0.000045136 0.000028832 0.000039003 -0.000030955 0.000058449 -0.000011758 0.000041884 0.000013794 -0.000003337 -0.000010986 0.000006261 0.000002328 0.000009063 0.000004341 -0.000005126 -0.000000921 -0.000000965 -0.000006286 0.000017445 0.000013242 0.000004344 0.000000611 -0.000022671 0.000006675 -0.000015377 0.000018091 0.000003834 0.000006401 0.000016737 0.000008069 0.000013010 -0.000011858 0.000036380 0.000005879 0.000007572 0.000021882 -0.000032349 -0.000002445 0.000023872 -0.000007179 -0.000003823 -0.000000283 0.000014179 0.000001837 -0.000006298 0.000015452 0.000004943 -0.000001038 -0.000025426 -0.000040316 0.000001215 -0.000009857 -0.000032815 0.000007727 0.000007973 -0.000000299 -0.000012295 0.000023764 0.000004566 -0.000008950 -0.000017453 -0.000036050 -0.000029307 0.000015873 -0.000009851 0.000000423 0.000000599 -0.000054963 -0.000012126 -0.000005137 -0.000000245 0.000006132 0.000012263 0.000010831 0.000011739 0.000002553 0.000001212 0.000012582 0.000011069 0.000006323 208.17059999999992 AuxInfo=1/0/N:12,17,16,15,14,11,7,9,8,5,6,13,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s2;s3;s2;s4s7;s3;s8;s4;s10s11;s10;s13;s14;s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000290085 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:12,17,16,15,14,11,7,9,8,5,6,13,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s2;s3;s2;s4s7;s3;s8;s4;s10s11;s10;s13;s14;s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6499.inp" -scrdir="/scratch/" chk=000290085-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290085 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000048 0.019205 0.003179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.087254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1253.1839801744 210 488 210 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 208.17059999999992 AuxInfo=1/0/N:12,17,16,15,14,11,7,9,8,5,6,13,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s2;s3;s2;s4s7;s3;s8;s4;s10s11;s10;s13;s14;s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.441519 0.000000 3.202516 1.565928 0.000000 1.509172 2.394386 2.941701 0.000000 2.384145 1.551389 2.529948 1.544458 0.000000 1.488517 1.555180 2.573178 2.420051 2.383871 0.000000 2.871339 2.566316 1.559226 2.560808 2.996163 2.923193 0.000000 3.775397 1.539677 2.542377 3.813083 2.591797 2.578096 3.921088 0.000000 2.481969 2.934759 2.591215 1.551159 2.521011 3.198362 1.549274 4.425791 0.000000 4.260079 2.585576 1.538794 4.361180 3.917752 3.279383 2.585535 2.912125 3.963438 0.000000 4.507799 2.539796 3.037736 4.896994 3.944489 3.066823 4.408294 1.542392 5.303334 2.579775 0.000000 2.441048 3.800130 4.444966 1.527683 2.602913 3.662901 3.926557 5.071634 2.569785 5.887133 6.264192 0.000000 4.798218 2.929377 2.589994 5.126685 4.431339 3.490298 3.838704 2.555305 5.081586 1.426753 1.526327 6.624439 0.000000 5.231185 3.897565 2.563675 5.295925 5.089722 4.451221 3.005080 4.322153 4.528184 1.420726 3.863208 6.787503 2.444519 0.000000 6.067897 4.341737 3.881828 6.494858 5.849529 4.747250 4.979532 3.847839 6.345883 2.457098 2.535354 8.000485 1.418257 2.797691 0.000000 6.417840 5.049592 3.874178 6.631205 6.364004 5.495505 4.379485 5.194611 5.917356 2.473980 4.367047 8.136026 2.841532 1.410059 2.434369 0.000000 6.782162 5.232864 4.396813 7.152239 6.689083 5.621970 5.212670 5.006388 6.710875 2.858936 3.848057 8.677746 2.468515 2.440997 1.409514 1.413602 0.000000 3.986039 2.154414 1.113895 3.334805 2.660513 3.484738 2.170052 2.814276 2.882011 2.145787 3.533992 4.704066 3.133873 2.958499 4.355794 4.240324 4.814468 0.000000 3.375723 2.224344 2.714606 2.221437 1.104476 3.387491 3.237030 3.000227 2.717708 4.138591 4.410800 3.067543 4.766976 5.198118 6.156875 6.497952 6.911695 2.374508 0.000000 2.742189 2.199233 3.500811 2.192021 1.107195 2.718292 4.047982 2.770948 3.488947 4.749471 4.196713 2.755618 5.005670 6.019186 6.403501 7.222603 7.390978 3.639982 1.798522 0.000000 2.116394 2.211578 3.512739 3.125851 2.873779 1.109202 4.024373 2.674414 4.179773 4.073321 3.111573 4.096278 3.933777 5.326617 5.107176 6.244318 6.153624 4.333420 3.924936 2.774304 0.000000 2.118768 2.233603 2.689262 3.195420 3.340595 1.105928 2.893057 3.114064 3.571580 2.938647 3.082109 4.484529 3.140785 3.917235 4.207652 4.820830 4.945234 3.763910 4.244069 3.802682 1.803726 0.000000 3.938713 3.521938 2.202508 3.502130 3.912626 4.003175 1.105668 4.734184 2.177174 2.880996 5.113023 4.736307 4.283308 2.794429 5.245558 4.134259 5.203191 2.463221 3.916304 5.004209 5.103786 3.857342 0.000000 2.659362 2.918960 2.183950 2.918883 3.573019 2.704447 1.105713 4.254591 2.173201 2.766195 4.476458 4.230360 3.867870 3.090964 4.885174 4.307315 5.079802 3.078501 4.069117 4.499038 3.789587 2.329678 1.774632 0.000000 4.555622 2.172228 2.746714 4.260522 2.870995 3.526112 4.223526 1.108572 4.699668 3.137840 2.180444 5.472540 2.903549 4.433157 4.103606 5.300171 5.168384 2.566339 2.856569 3.120393 3.728360 4.064724 4.863715 4.781991 0.000000 3.935930 2.181995 3.508692 4.058690 2.792392 2.833866 4.739020 1.107793 4.991061 3.978949 2.184933 5.083447 3.501822 5.397363 4.695871 6.238497 5.948423 3.774024 3.318031 2.513663 2.509092 3.554552 5.643698 5.010044 1.783098 0.000000 2.802915 3.888045 3.525404 2.185035 3.484327 3.810415 2.180211 5.415886 1.106318 4.740994 6.192503 2.733977 5.895985 5.115728 7.084409 6.455038 7.337139 3.906895 3.752866 4.338637 4.769176 4.033285 2.573548 2.409288 5.769985 5.939494 0.000000 3.438190 3.444894 2.981780 2.177171 2.759144 4.065830 2.201398 4.783850 1.109398 4.405801 5.802668 2.876878 5.571502 4.901106 6.838346 6.309125 7.164814 2.842261 2.500820 3.725905 4.994878 4.530190 2.450210 3.087299 4.809866 5.363657 1.784230 0.000000 5.547986 3.497483 3.973422 5.871396 4.767935 4.112065 5.423489 2.187554 6.307901 3.400161 1.106861 7.188854 2.164904 4.556084 2.696927 4.836047 4.074958 4.273405 5.113647 4.897181 4.006937 4.162449 6.057388 5.550574 2.465224 2.571367 7.238664 6.716142 0.000000 4.301545 2.882628 3.598264 5.013701 4.269585 2.815862 4.733703 2.176581 5.570611 3.176713 1.110299 6.307158 2.159819 4.395616 2.941222 4.831957 4.240592 4.309638 4.954550 4.392553 2.603482 2.694244 5.544809 4.562623 3.084906 2.446337 6.340769 6.234037 1.769106 0.000000 3.422320 4.327561 4.807729 2.181441 2.941092 4.515532 4.303289 5.529944 2.827152 6.325640 6.834737 1.105736 7.149404 7.165378 8.541365 8.554659 9.173457 4.819665 3.004579 3.139866 4.995955 5.353014 4.943308 4.821297 5.725997 5.581696 3.035397 2.693374 7.702521 7.024952 0.000000 2.694719 4.033600 4.999305 2.176682 2.821158 3.771373 4.727654 5.087505 3.525483 6.382179 6.318309 1.103895 6.915356 7.424935 8.297820 8.725561 9.116936 5.290353 3.417418 2.523924 3.898232 4.708319 5.635296 4.956130 5.557100 4.859015 3.767240 3.861592 7.171830 6.263178 1.795262 0.000000 2.669690 4.519748 5.009023 2.174147 3.540866 4.102766 4.191811 5.891889 2.832895 6.372196 6.942189 1.104516 7.182839 7.135824 8.503549 8.464365 9.082640 5.388984 4.053270 3.762911 4.578334 4.740445 4.928316 4.293752 6.378253 5.949356 2.547510 3.288488 7.930079 6.883481 1.790657 1.787655 0.000000 5.301020 4.259749 2.755009 5.191143 5.203397 4.812041 2.685319 4.957329 4.142788 2.179045 4.753317 6.597626 3.439525 1.095350 3.892950 2.161497 3.426166 3.014665 5.212564 6.230161 5.805108 4.336400 2.101919 2.881879 5.011732 6.025915 4.601337 4.417027 5.510851 5.278174 6.882118 7.366431 6.858110 0.000000 6.690246 4.950814 4.758242 7.207205 6.456082 5.276468 5.935377 4.183684 7.228672 3.445631 2.708129 8.674316 2.171236 3.895431 1.097764 3.430047 2.173099 5.216299 6.809727 6.860655 5.423544 4.783866 6.285115 5.808730 4.465899 4.845536 7.990536 7.739662 2.493559 2.951371 9.253129 8.855899 9.214719 4.990697 0.000000 7.240765 6.022979 4.739074 7.416055 7.263878 6.435515 5.011978 6.257089 6.538628 3.461047 5.462891 8.886663 3.937321 2.175857 3.432368 1.095846 2.182832 5.035791 7.344636 8.175630 7.234713 5.716881 4.563519 4.917460 6.319974 7.312985 6.965129 6.881649 5.910291 5.906106 9.265088 9.551732 9.140353 2.484233 4.342085 0.000000 7.810060 6.295053 5.492469 8.234165 7.766756 6.626579 6.275225 5.975888 7.786496 3.954653 4.714142 9.757644 3.458599 3.438236 2.178934 2.184379 1.095739 5.884878 7.989524 8.438840 7.093474 5.902551 6.215931 6.092461 6.121102 6.866843 8.379640 8.241747 4.776628 5.029328 10.266640 10.182226 10.143560 4.334313 2.505980 2.523605 0.000000 C16H20O 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 0 208.17059999999992 AuxInfo=1/0/N:12,17,16,15,14,11,7,9,8,5,6,13,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:37OCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s1s2;s3;s2;s4s7;s3;s8;s4;s10s11;s10;s13;s14;s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0953713 0.3293201 0.2816129 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= 10153 NPrTT= 51138 LenC2= 9527 LenP2D= 31984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.60D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -695.687279843985 -695.789716513956 -0.102436669971 -695.981177671158 -0.191461157202 -695.982394818021 -0.001217146863 -695.989134391648 -0.006739573626 -695.989332138388 -0.000197746740 -695.989343026596 -0.000010888208 -695.989344351818 -0.000001325222 -695.989334942776 0.000009409042 -695.989335431661 -0.000000488885 -695.989335318390 0.000000113272 -695.989335514637 -0.000000196247 -695.989335521088 -0.000000006451 -695.989335521217 -0.000000000129 -695.989335521223 -0.000000000006 -695.989335521243 -0.000000000021 -695.989335521 16 6.923042792194e+02 -4.123978752463e+03 1.482501157548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140761. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.18D-15 1.00D-09 XBig12= 2.59D+02 7.85D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 5.43D+01 1.81D+00. 111 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 2.07D-01 4.17D-02. 111 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 3.70D-05 6.19D-04. 58 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 7.56D-09 7.08D-06. 3 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 7.14D-13 5.27D-08. 2 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 6.81D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 507 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.448 0.508 165.835 -11.627 3.333 112.252 322.325 -0.573 311.988 -26.260 12.983 205.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3051.500S 2018-04-12T18:20:30.000+02:00 -18.74255 -9.94701 -9.92798 -9.91225 -9.90841 -9.90795 -9.90660 -9.89979 -9.89916 -9.89913 -9.89743 -9.89650 -9.89635 -9.89206 -9.89016 -9.88830 -9.87856 -0.91654 -0.78574 -0.75201 -0.72386 -0.69922 -0.68706 -0.66252 -0.64573 -0.61201 -0.59660 -0.56894 -0.55262 -0.52439 -0.51977 -0.49220 -0.46541 -0.45223 -0.43378 -0.42167 -0.41297 -0.40364 -0.39548 -0.38424 -0.37344 -0.37190 -0.35967 -0.35387 -0.35253 -0.34742 -0.34011 -0.32951 -0.32665 -0.32029 -0.30734 -0.30279 -0.29960 -0.29334 -0.28608 -0.28079 -0.25761 -0.25234 -0.24691 -0.21505 -0.20849 -0.18755 -0.03405 -0.02922 0.05376 0.07371 0.08303 0.09286 0.09764 0.09997 0.11071 0.11686 0.12403 0.12611 0.13072 0.13200 0.13584 0.13993 0.14337 0.15202 0.15655 0.15930 0.16542 0.16888 0.17359 0.18121 0.18323 0.18555 0.19279 0.20446 0.20721 0.21505 0.22207 0.22775 0.22999 0.23692 0.24082 0.24715 0.25377 0.25758 0.27434 0.28016 0.28653 0.29514 0.30824 0.31393 0.31665 0.32262 0.33189 0.33698 0.33786 0.35021 0.35767 0.36363 0.36787 0.37350 0.38433 0.39213 0.39582 0.40270 0.40966 0.41459 0.41881 0.42302 0.42862 0.43522 0.44785 0.45374 0.46183 0.47406 0.48356 0.50078 0.50558 0.51218 0.52558 0.53505 0.54953 0.55004 0.56534 0.58562 0.59666 0.60219 0.61881 0.63075 0.64293 0.68220 0.69961 0.71057 0.74212 0.78456 0.80567 0.81846 0.83055 0.86298 0.87932 0.90169 0.91550 0.93273 0.94621 0.95378 0.96116 0.97701 0.98289 0.99662 1.01080 1.02801 1.05506 1.07354 1.08003 1.08737 1.09851 1.10721 1.12262 1.13809 1.15554 1.16712 1.17313 1.18896 1.19269 1.20465 1.22122 1.25577 1.26757 1.28808 1.30769 1.34958 1.38095 1.41074 1.48103 1.51765 1.52318 1.59804 1.83344 22.34147 22.48841 22.55874 22.58150 22.58604 22.61563 22.63208 22.64828 22.66298 22.68389 22.69341 22.70412 22.71429 22.73430 22.75853 22.80258 41.59682 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.272810 0.370112 -0.224716 0.428410 -0.657760 -0.414304 -0.457352 -0.577856 -0.489896 0.261854 -0.579634 -0.781306 0.266493 -0.360972 -0.394895 -0.275107 -0.251498 0.216780 0.237023 0.227795 0.201944 0.215477 0.193561 0.242263 0.223701 0.215316 0.219228 0.191036 0.225795 0.232437 0.207522 0.225270 0.230069 0.222864 0.231843 0.225011 0.226301 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 O C C C C C C C C C C C C C C C C -0.272810 0.370112 -0.007935 0.428410 -0.192942 0.003117 -0.021527 -0.138839 -0.079632 0.261854 -0.121402 -0.118444 0.266493 -0.138107 -0.163052 -0.050096 -0.025197 0.00000 -1.62979623e-01 1.92830322e-01 -7.48401788e-01 2.09447998e+02 5.08029680e-01 1.65835075e+02 -1.16265004e+01 3.33316104e+00 1.12251882e+02 -13.7633 -8.1821 -0.0005 -0.0003 0.0006 16.3454 54.9325 86.8964 160.8015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.8045 86.8588 160.8002 174.1028 182.5615 201.5910 240.5951 245.0144 265.5640 289.4417 331.9026 352.5495 385.3890 408.3681 440.5384 444.5646 461.2207 471.3029 518.0471 539.6329 551.3763 590.3680 619.0075 650.7057 700.6016 721.7296 749.5214 770.4119 780.1243 813.5266 828.8268 849.2452 872.9205 885.2788 912.6123 928.3080 937.9480 948.4164 950.8729 980.2330 984.9936 996.5357 1019.1947 1022.2308 1041.1656 1045.6919 1064.7115 1072.0756 1106.7531 1127.2946 1130.8128 1159.9953 1168.7913 1174.9001 1184.1268 1190.4933 1197.0671 1217.3813 1225.6451 1234.2854 1255.9937 1266.3326 1279.8351 1297.9248 1299.2220 1309.8310 1329.7896 1337.2298 1343.6211 1351.8992 1358.2820 1375.4072 1386.4875 1437.9340 1447.4987 1459.0722 1462.2155 1463.5575 1467.6674 1469.4819 1472.9562 1485.6091 1495.7489 1585.0108 1612.3159 2922.4855 2956.7051 2965.1069 2971.8448 2972.4986 2983.3381 2993.7935 2999.5030 3018.1515 3030.1080 3032.9526 3037.4605 3057.6214 3064.8547 3079.1339 3089.1974 3109.6612 3125.4688 3141.1475 3159.1184 3.9187 3.6750 3.2960 1.6865 1.5826 2.2565 3.0148 2.4367 2.9099 2.2989 2.9560 3.2599 3.1319 2.4516 2.4331 2.7652 2.8342 3.1193 4.2078 3.8682 2.6180 4.3445 3.3144 3.4933 3.6329 3.0024 1.4847 3.5999 2.6368 2.9679 2.1647 1.8338 1.4262 2.6980 1.8660 2.1929 1.8561 1.5674 2.5710 2.3813 1.3254 1.8383 2.0248 1.9837 1.6329 1.9010 2.3525 1.9197 2.1747 1.8346 1.3623 1.5073 1.3653 1.2217 1.8547 1.6015 1.5776 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