Gaussian 09 GINC-KIMIK2027 CBGUSER 000200357 EM64L-G09RevD.01 5-Nov-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 265.20040319999987 0 1 AuxInfo=1/0/N:9,14,15,19,21,13,11,12,16,17,20,7,6,5,8,18,10,1,4,3,2/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.2/rA:43FNNN2CCCC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2s4;s8;s8;s10;s3;s3;s11;s12;s1s16s17;s13;s4;s19s20;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2182.inp" -scrdir="/scratch/" chk=000200357.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 000200357 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 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 20 21 18 5 6 10 7 14 15 10 20 8 9 22 7 23 24 25 26 11 12 27 28 29 13 16 30 17 31 19 32 33 34 35 36 37 38 18 39 18 40 21 41 21 42 43 1.3358 1.5022 1.49 1.4105 1.4975 1.4934 1.4936 1.3783 1.3564 1.521 1.5312 1.1313 1.5459 1.1135 1.1145 1.1162 1.1101 1.4057 1.4025 1.1006 1.0988 1.095 1.4263 1.3965 1.0904 1.398 1.0928 1.3886 1.0858 1.1024 1.0995 1.1019 1.1012 1.0999 1.1023 1.3975 1.0876 1.3964 1.0877 1.4011 1.0905 1.4003 1.0968 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 14 10 2 2 2 8 8 9 2 2 2 7 7 23 3 3 3 6 6 25 5 5 11 5 5 5 27 27 28 2 2 4 8 8 16 8 8 17 10 10 19 3 3 3 33 33 34 3 3 3 36 36 37 11 11 18 12 12 18 1 1 16 13 13 21 4 4 21 19 19 20 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 10 10 14 15 15 20 8 9 22 9 22 22 7 23 24 23 24 24 6 25 26 25 26 26 11 12 12 27 28 29 28 29 29 4 13 13 16 30 30 17 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 18 40 40 16 17 17 21 41 41 21 42 42 20 43 43 114.2563 122.0864 117.2544 110.7764 110.9853 110.2282 118.405 109.0335 113.3907 105.5189 114.2242 107.1073 106.9869 112.5569 108.9989 108.8036 110.6352 109.8633 105.7385 107.5341 109.9605 113.9008 109.0242 110.3887 105.968 118.0336 122.3727 119.593 111.9261 110.9862 111.1263 107.0363 107.4276 108.1375 118.77 120.2127 120.9044 120.8806 119.878 119.2388 120.7166 119.8804 119.3896 119.0056 120.4307 120.5424 108.9203 115.0323 109.0048 108.1873 106.8182 108.5705 109.2728 114.9668 108.8012 108.2891 106.9705 108.2485 117.7593 120.866 121.374 117.9515 120.6915 121.3545 118.4119 118.5019 123.0862 120.1819 119.9368 119.8813 123.4696 115.2476 121.2801 117.9954 121.0699 120.9346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 20 20 10 10 2 2 9 9 22 22 2 2 2 8 8 8 22 22 22 2 2 2 23 23 23 24 24 24 5 5 12 12 5 5 11 11 2 2 4 4 8 8 30 30 8 8 31 31 10 10 32 32 11 11 39 39 12 12 40 40 13 13 41 41 4 4 42 42 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 3 3 3 4 4 4 4 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 10 10 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 8 9 22 8 9 22 7 23 24 7 23 24 4 13 4 13 6 25 26 6 25 26 33 34 35 33 34 35 36 37 38 36 37 38 2 13 21 42 11 12 11 12 11 12 27 28 29 27 28 29 27 28 29 3 25 26 3 25 26 3 25 26 16 30 16 30 17 31 17 31 19 32 19 32 18 39 18 39 18 40 18 40 21 41 21 41 1 17 1 17 1 16 1 16 20 43 20 43 19 43 19 43 143.2209 -88.3079 28.4657 -65.6919 62.7793 179.5529 83.3904 -153.4745 -38.622 -69.1721 53.963 168.8155 1.0359 177.2091 151.3106 -32.5162 152.2416 33.6574 -85.0988 -84.9655 156.4503 37.6941 -178.144 60.2397 -61.941 58.6249 -62.9914 174.8279 58.7074 -63.2653 175.1741 -178.1835 59.8439 -61.7168 173.7689 -2.3769 1.4872 -179.1124 -76.1398 104.1588 155.8557 -23.8457 37.5829 -142.1186 -63.1764 56.3394 176.7142 62.573 -177.9112 -57.5363 -179.0856 -59.5698 60.805 -170.305 -51.1201 64.8942 67.4794 -173.3357 -57.3215 -48.8944 70.2905 -173.6952 -178.5543 2.0327 1.1557 -178.2573 178.3567 -2.9833 -1.3403 177.3197 -174.0751 4.256 2.0153 -179.6536 -0.3021 179.9945 179.1147 -0.5887 0.6637 -179.903 -178.0028 1.4305 -0.6922 179.2304 -179.0214 0.9012 179.6894 -0.3935 -0.6088 179.3083 -179.8681 0.2149 0.7025 -179.2145 -0.1916 179.7181 179.8858 -0.2045 -0.2023 179.8879 -179.5677 0.5224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12835 LenP2D= 40654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.55D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00176 0.00276 0.00414 0.00437 0.00464 0.00485 0.00635 0.00914 0.01385 0.01472 0.01936 0.01983 0.02022 0.02067 0.02087 0.02097 0.02107 0.02112 0.02124 0.02125 0.02128 0.02133 0.02149 0.02162 0.02174 0.02625 0.03260 0.03981 0.04422 0.04507 0.05377 0.05416 0.05569 0.05724 0.05832 0.06798 0.06820 0.06877 0.07231 0.07284 0.09088 0.09370 0.12665 0.12910 0.15397 0.15597 0.15873 0.15954 0.15987 0.15999 0.16000 0.16000 0.16002 0.16005 0.16007 0.16019 0.16038 0.16043 0.16084 0.16128 0.16524 0.17721 0.18198 0.19126 0.20657 0.21777 0.21987 0.22023 0.22429 0.22889 0.23377 0.24088 0.24659 0.25000 0.25347 0.26750 0.28215 0.29315 0.29575 0.30375 0.30911 0.31722 0.31840 0.32069 0.32335 0.32487 0.32652 0.32969 0.33261 0.33421 0.33438 0.33478 0.33491 0.33675 0.33720 0.33874 0.34033 0.34067 0.34300 0.34651 0.34745 0.34974 0.35085 0.35118 0.35377 0.35542 0.38379 0.39712 0.41320 0.41728 0.41910 0.43907 0.44233 0.44622 0.45283 0.45705 0.46482 0.46742 0.47225 0.49250 0.51279 0.52906 RFO step: Lambda=-2.45931230D-08. 1 2 3 0.00140064 0.00000132 0.00000000 0.00000082 0.00000022 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.67113 2.82570 2.78717 2.63833 2.79736 2.79292 2.79239 2.60049 2.56985 2.91275 2.92194 2.09801 2.93387 2.08995 2.08647 2.09013 2.11528 2.68182 2.67589 2.08035 2.08698 2.08898 2.71212 2.66501 2.07052 2.67065 2.06611 2.65624 2.06491 2.08824 2.11543 2.08683 2.08614 2.11683 2.08715 2.65509 2.06731 2.65139 2.06748 2.67785 2.07098 2.66657 2.07299 2.06625 2.05829 2.11342 2.11047 1.97207 1.97396 1.94949 2.07168 1.95582 1.96801 1.80867 2.00288 1.85128 1.85912 1.98005 1.91291 1.90255 1.92662 1.88413 1.85288 1.94804 1.88922 1.96146 1.88741 1.91123 1.86293 2.07892 2.13651 2.06567 1.92915 1.91359 1.93246 1.89712 1.91126 1.87925 2.03567 2.13578 2.11171 2.12081 2.08289 2.07922 2.11614 2.09754 2.06927 2.07490 2.12095 2.08728 1.91173 1.98233 1.91566 1.88196 1.88286 1.88648 1.93087 1.97089 1.91202 1.88637 1.87468 1.88598 2.06051 2.12654 2.09613 2.06478 2.12361 2.09478 2.07157 2.07319 2.13843 2.09680 2.08536 2.10099 2.16464 2.01200 2.10655 2.04600 2.12749 2.10964 2.04501 -1.94656 0.05658 -1.14446 1.14716 -3.13289 1.60376 -2.51720 -0.49616 -1.49004 0.67218 2.69323 0.06477 -3.08480 -3.12612 0.00749 2.68864 0.61349 -1.43948 -1.35807 2.84996 0.79699 -3.04095 1.13705 -0.97677 0.99309 -1.11209 3.05727 0.99405 -1.12277 3.05752 -3.04099 1.12538 -0.97751 3.10094 -0.03279 0.00479 -3.13758 -0.72191 2.49020 -2.99573 0.21638 1.24012 -1.83095 -1.23494 0.85613 2.92718 1.03292 3.12398 -1.08815 3.07579 -1.11633 0.95472 3.11137 -1.09559 0.92810 0.95664 3.03287 -1.22663 -1.06150 1.01473 3.03841 -3.08233 0.08444 -0.00838 -3.12480 3.07878 -0.08657 0.00720 3.12503 -3.09543 0.05745 0.03784 -3.09246 0.00599 -3.13272 3.12245 -0.01626 -0.00372 3.13181 -3.12193 0.01360 -0.01462 3.13636 3.11591 -0.01630 3.14084 -0.00234 -0.00358 3.13642 3.14123 0.00123 0.00560 -3.13439 -0.01169 -3.14143 3.12043 -0.00931 0.01752 -3.13580 -3.12325 0.00662 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 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0.00000 -0.00007 0.00006 0.00000 0.00009 0.00001 0.00008 0.00003 0.00009 0.00004 -0.00002 -0.00003 -0.00007 -0.00002 0.00004 0.00003 0.00006 -0.00005 0.00000 -0.00008 -0.00005 0.00005 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00004 0.00004 0.00001 -0.00007 -0.00005 0.00003 0.00004 0.00001 -0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00008 0.00008 0.00001 0.00000 -0.00001 0.00003 0.00006 0.00004 -0.00006 -0.00003 -0.00005 -0.00001 0.00005 0.00002 -0.00004 0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00013 0.00012 -0.00028 -0.00021 -0.00022 -0.00024 -0.00026 -0.00030 0.00010 0.00008 0.00003 0.00025 0.00033 -0.00010 -0.00002 -0.00010 -0.00009 -0.00015 0.00010 0.00011 0.00005 0.00020 0.00021 0.00020 0.00003 0.00004 0.00004 -0.00041 -0.00038 -0.00038 -0.00020 -0.00018 -0.00017 0.00002 -0.00006 0.00004 0.00006 -0.00204 -0.00225 -0.00215 -0.00236 -0.00206 -0.00227 0.00034 0.00030 0.00036 0.00047 0.00044 0.00050 0.00035 0.00031 0.00038 -0.00033 -0.00030 -0.00032 -0.00036 -0.00033 -0.00035 -0.00023 -0.00020 -0.00022 -0.00009 -0.00021 0.00011 -0.00001 0.00005 -0.00002 -0.00016 -0.00023 -0.00004 -0.00008 0.00005 0.00000 0.00001 -0.00009 0.00014 0.00004 0.00008 0.00003 0.00015 0.00011 0.00000 0.00000 0.00004 0.00004 -0.00013 -0.00010 -0.00003 0.00000 0.00009 0.00006 0.00013 0.00010 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00003 2.67110 2.82575 2.78715 2.63828 2.79731 2.79288 2.79231 2.60051 2.56985 2.91272 2.92199 2.09799 2.93392 2.08994 2.08647 2.09014 2.11524 2.68182 2.67587 2.08033 2.08698 2.08897 2.71216 2.66503 2.07052 2.67068 2.06610 2.65623 2.06490 2.08825 2.11544 2.08684 2.08615 2.11681 2.08716 2.65510 2.06729 2.65138 2.06746 2.67784 2.07098 2.66656 2.07299 2.06624 2.05822 2.11348 2.11046 1.97216 1.97397 1.94957 2.07171 1.95591 1.96805 1.80865 2.00285 1.85121 1.85910 1.98009 1.91294 1.90261 1.92657 1.88413 1.85280 1.94799 1.88928 1.96150 1.88740 1.91119 1.86293 2.07893 2.13649 2.06569 1.92919 1.91363 1.93247 1.89704 1.91121 1.87928 2.03571 2.13579 2.11166 2.12080 2.08286 2.07926 2.11614 2.09745 2.06936 2.07491 2.12095 2.08728 1.91177 1.98238 1.91571 1.88191 1.88283 1.88643 1.93086 1.97094 1.91205 1.88633 1.87469 1.88593 2.06047 2.12656 2.09615 2.06475 2.12362 2.09480 2.07153 2.07317 2.13849 2.09681 2.08536 2.10098 2.16464 2.01200 2.10655 2.04599 2.12749 2.10964 2.04507 -1.94643 0.05670 -1.14473 1.14695 -3.13311 1.60352 -2.51746 -0.49646 -1.48995 0.67226 2.69326 0.06502 -3.08447 -3.12623 0.00747 2.68854 0.61340 -1.43964 -1.35797 2.85007 0.79704 -3.04075 1.13726 -0.97657 0.99312 -1.11205 3.05731 0.99364 -1.12315 3.05714 -3.04119 1.12520 -0.97769 3.10096 -0.03285 0.00483 -3.13752 -0.72395 2.48795 -2.99788 0.21402 1.23806 -1.83322 -1.23460 0.85643 2.92754 1.03339 3.12442 -1.08765 3.07614 -1.11602 0.95509 3.11104 -1.09589 0.92778 0.95628 3.03254 -1.22698 -1.06173 1.01452 3.03819 -3.08242 0.08423 -0.00827 -3.12481 3.07883 -0.08660 0.00704 3.12480 -3.09547 0.05737 0.03789 -3.09246 0.00600 -3.13281 3.12259 -0.01622 -0.00364 3.13184 -3.12177 0.01371 -0.01462 3.13636 3.11595 -0.01625 3.14071 -0.00244 -0.00361 3.13642 3.14132 0.00129 0.00573 -3.13430 -0.01172 -3.14144 3.12040 -0.00932 0.01754 -3.13580 -3.12326 0.00659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.009055 0.001401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.548581e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 20 21 18 5 6 10 7 14 15 10 20 8 9 22 7 23 24 25 26 11 12 27 28 29 13 16 30 17 31 19 32 33 34 35 36 37 38 18 39 18 40 21 41 21 42 43 1.4135 1.4953 1.4749 1.3961 1.4803 1.4779 1.4777 1.3761 1.3599 1.5414 1.5462 1.1102 1.5525 1.106 1.1041 1.106 1.1194 1.4192 1.416 1.1009 1.1044 1.1054 1.4352 1.4103 1.0957 1.4132 1.0933 1.4056 1.0927 1.105 1.1194 1.1043 1.1039 1.1202 1.1045 1.405 1.094 1.4031 1.0941 1.4171 1.0959 1.4111 1.097 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 7 7 14 10 2 2 2 8 8 9 2 2 2 7 7 23 3 3 3 6 6 25 5 5 11 5 5 5 27 27 28 2 2 4 8 8 16 8 8 17 10 10 19 3 3 3 33 33 34 3 3 3 36 36 37 11 11 18 12 12 18 1 1 16 13 13 21 4 4 21 19 19 20 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 10 10 14 15 15 20 8 9 22 9 22 22 7 23 24 23 24 24 6 25 26 25 26 26 11 12 12 27 28 29 28 29 29 4 13 13 16 30 30 17 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 18 40 40 16 17 17 21 41 41 21 42 42 20 43 43 117.9313 121.0899 120.9208 112.9914 113.0993 111.6977 118.6988 112.0603 112.7584 103.6289 114.7566 106.0706 106.5197 113.4486 109.6016 109.0078 110.3872 107.9529 106.162 111.6144 108.2445 112.3837 108.1409 109.5051 106.7379 119.1134 122.4132 118.354 110.5319 109.6409 110.7216 108.6968 109.5073 107.6734 116.6354 122.371 120.992 121.5133 119.3409 119.1303 121.2458 120.1799 118.5606 118.883 121.5214 119.5925 109.5343 113.579 109.7594 107.8286 107.8801 108.0876 110.6309 112.9239 109.5508 108.0811 107.411 108.0585 118.0587 121.8418 120.0993 118.3032 121.6741 120.0218 118.6919 118.7848 122.5232 120.1376 119.4825 120.3777 124.0246 115.2792 120.6962 117.227 121.896 120.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 20 20 10 10 2 2 9 9 22 22 2 2 2 8 8 8 22 22 22 2 2 2 23 23 23 24 24 24 5 5 12 12 5 5 11 11 2 2 4 4 8 8 30 30 8 8 31 31 10 10 32 32 11 11 39 39 12 12 40 40 13 13 41 41 4 4 42 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 3 3 3 4 4 4 4 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 10 10 20 20 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 8 9 22 8 9 22 7 23 24 7 23 24 4 13 4 13 6 25 26 6 25 26 33 34 35 33 34 35 36 37 38 36 37 38 2 13 21 42 11 12 11 12 11 12 27 28 29 27 28 29 27 28 29 3 25 26 3 25 26 3 25 26 16 30 16 30 17 31 17 31 19 32 19 32 18 39 18 39 18 40 18 40 21 41 21 41 1 17 1 17 1 16 1 16 20 43 20 43 19 43 19 117.1705 -111.5297 3.2417 -65.5725 65.7273 -179.5012 91.8887 -144.2252 -28.4277 -85.3733 38.5129 154.3104 3.7113 -176.746 -179.1137 0.429 154.0476 35.1503 -82.4763 -77.8119 163.2907 45.6641 -174.2336 65.1483 -55.9648 56.8999 -63.7183 175.1686 56.9546 -64.3299 175.1831 -174.2358 64.4796 -56.0074 177.6707 -1.8787 0.2746 -179.7701 -41.3625 142.6782 -171.6429 12.3978 71.0537 -104.9056 -70.7567 49.0525 167.715 59.182 178.9911 -62.3464 176.2297 -63.9611 54.7014 178.2685 -62.7725 53.1761 54.8114 173.7704 -70.2809 -60.8194 58.1396 174.0883 -176.6044 4.8381 -0.4803 -179.0378 176.4011 -4.9602 0.4124 179.0511 -177.3551 3.2917 2.168 -177.1852 0.3431 -179.4919 178.9035 -0.9315 -0.213 179.4394 -178.8732 0.7792 -0.8375 179.7003 178.5285 -0.9337 179.957 -0.1343 -0.205 179.7037 179.9793 0.0707 0.321 -179.5876 -0.67 -179.9907 178.7874 -0.5334 1.0041 -179.6679 -178.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.20040319999987 AuxInfo=1/0/N:9,14,15,19,21,13,11,12,16,17,20,7,6,5,8,18,10,1,4,3,2/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.2/rA:43FNNN2CCCC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2s4;s8;s8;s10;s3;s3;s11;s12;s1s16s17;s13;s4;s19s20;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.288042 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4.326802 4.829498 5.393115 5.408445 2.446301 5.451603 6.284760 1.405622 6.972301 5.517042 6.362115 7.098198 7.106401 0.000000 6.682394 3.606186 6.882927 1.359907 4.145448 4.850310 5.561853 4.185117 4.281106 2.353799 4.596997 4.600642 2.768701 7.955081 7.053023 5.318403 5.322568 5.622853 2.414316 0.000000 7.716140 4.205031 6.913125 2.447041 5.105458 5.155175 5.751804 5.287081 5.354703 2.810557 5.479790 5.889520 2.446212 8.022079 6.791484 6.215361 6.584661 6.709431 1.417058 1.411088 0.000000 6.121580 2.061756 4.302503 3.855078 1.110218 2.458920 3.238320 2.134431 2.144677 3.363513 2.874689 3.165972 4.541712 5.116086 5.398277 4.166829 4.375162 4.741772 5.783171 5.214035 6.088249 0.000000 7.617745 2.119655 2.736801 3.995364 3.398249 1.105954 2.197681 4.193329 4.534718 2.671691 3.970727 5.584415 2.623637 4.185874 2.856952 5.223212 6.548694 6.366109 3.960396 4.920336 4.969665 3.416311 0.000000 7.148358 2.110730 2.744481 4.441884 2.614439 1.104110 2.164753 3.522873 3.812758 3.360069 3.508286 4.865345 3.943248 3.918677 3.606513 4.823982 5.896390 5.846295 5.331627 5.655398 6.087281 2.096756 1.766914 0.000000 8.841507 2.793488 2.107085 4.755919 3.200791 2.168642 1.106047 4.691544 3.374079 3.765282 5.299573 5.753816 4.245966 2.529010 3.387638 6.701937 7.071913 7.443843 5.543616 5.888072 6.284839 2.872695 3.090982 2.459209 0.000000 9.232259 2.747522 2.169387 4.234480 3.810267 2.196323 1.119359 5.184011 4.049956 3.078150 5.631958 6.322898 2.987622 2.953477 2.670954 7.018106 7.591554 7.857683 4.158463 5.072247 5.105985 3.919294 2.606363 3.091718 1.785894 0.000000 6.545950 2.886374 5.986765 2.484498 2.190150 4.166800 4.528310 2.861559 1.100872 3.009988 4.161105 2.978979 4.301184 6.649900 6.864469 5.200618 4.303309 5.223673 4.986915 3.511534 4.684712 3.072337 4.974567 4.580410 4.148609 4.435481 0.000000 7.653257 2.707903 4.660325 3.556070 2.181380 3.430634 3.298454 3.538470 1.104381 3.363989 4.719442 4.059397 4.452521 5.077264 5.751363 5.982834 5.472439 6.260680 5.453454 4.706935 5.585799 2.495920 4.438460 3.764182 2.621307 3.366671 1.791937 0.000000 6.532548 3.476442 5.998370 4.004284 2.195992 4.410378 4.709767 2.890643 1.105441 4.209802 4.261022 2.867644 5.551580 6.469999 7.155672 5.271884 4.213111 5.217266 6.484992 5.189615 6.353707 2.450781 5.408823 4.413537 4.017342 4.984102 1.801850 1.784073 0.000000 4.586819 2.630818 5.397619 3.706079 2.735825 3.044122 4.573468 2.176776 4.246063 3.243754 1.095672 3.428470 4.087051 6.687230 5.865676 2.166498 3.918923 3.407304 5.083297 4.742420 5.382546 2.897681 3.086520 2.817328 4.891395 5.093949 4.595913 4.859677 4.760057 0.000000 4.581481 4.101342 7.476992 3.781277 2.816115 5.344932 6.155446 2.181078 2.582149 4.484159 3.432375 1.093337 5.909117 8.242008 8.434186 3.922255 2.161042 3.403893 6.587304 4.756539 6.113137 3.409662 6.094483 5.321076 5.749848 6.392895 2.484545 3.664458 2.246001 4.341332 0.000000 8.399621 2.765748 3.752343 3.438874 4.252731 2.613715 3.003503 5.045700 4.971430 2.212147 5.014280 6.259998 1.092706 5.011514 3.401829 6.181173 7.240808 7.176606 2.164890 3.861099 3.433785 4.713445 2.072057 3.644689 3.941302 2.527255 5.003238 4.791096 6.036181 4.331879 6.629509 0.000000 11.703450 5.861688 2.120768 7.938172 6.533565 4.571746 3.413111 7.861581 6.924262 6.696180 8.069289 9.065058 6.569101 1.105049 2.671702 9.392336 10.271276 10.384960 7.783040 8.911694 8.910046 5.955699 4.808920 4.569566 3.564467 3.931426 7.706345 6.140491 7.459694 7.337824 9.193540 5.735402 0.000000 11.597858 5.323650 2.181993 7.077163 6.043303 4.327659 2.829155 7.509338 6.114376 5.942086 7.951537 8.617977 5.790395 1.119439 2.793070 9.345894 9.927103 10.217853 6.885748 7.943562 7.923815 5.703594 4.705414 4.676385 2.879265 2.895725 6.745087 5.182423 6.744887 7.340280 8.592842 5.084629 1.797710 0.000000 10.730745 4.967115 2.123053 7.029321 5.323799 3.936680 2.693344 6.736060 5.482908 5.950473 7.196542 7.796501 6.172051 1.104305 3.399598 8.552504 9.070081 9.371727 7.451191 8.119701 8.370140 4.702225 4.566677 3.873771 2.296318 3.342599 6.338919 4.651730 5.891624 6.661418 7.787642 5.579441 1.786044 1.800067 0.000000 9.737762 4.102803 2.133475 5.827451 5.379675 2.846157 2.716052 6.343824 6.277927 4.453092 6.119329 7.725443 3.835060 3.405744 1.103939 7.323533 8.725947 8.520194 4.928254 6.543261 6.228602 5.238880 2.183259 3.325435 3.767822 2.924550 6.746236 5.875314 7.153542 5.168865 8.157440 2.799274 3.661506 3.822257 4.235265 0.000000 11.006062 4.806230 2.174342 6.317501 6.045991 3.723075 2.815157 7.262889 6.549429 5.014205 7.335183 8.549097 4.299060 2.789795 1.120176 8.637957 9.702894 9.710238 5.231566 6.931527 6.529282 5.966815 3.437305 4.381343 3.707103 2.559762 6.958077 5.885670 7.447568 6.513895 8.777462 3.306869 3.119100 2.673108 3.809549 1.800298 0.000000 11.197678 5.460617 2.120298 7.353161 6.554256 4.079989 3.414223 7.669874 7.290845 5.987595 7.544797 9.026237 5.450651 2.664693 1.104473 8.780665 10.097173 9.957259 6.528781 8.128409 7.835203 6.202629 3.732286 4.315917 4.209645 3.723290 7.891439 6.702204 8.057180 6.616760 9.368961 4.418854 2.411703 3.104434 3.657775 1.779947 1.800469 0.000000 2.648579 4.988406 7.879927 5.243980 4.746142 5.564628 7.092405 3.467654 6.050621 5.286963 2.193965 3.922938 6.097570 9.164868 8.273597 1.093972 3.444967 2.170830 6.731167 5.949440 6.674514 4.963648 5.504277 5.256014 7.351299 7.577032 6.200816 6.907670 6.304213 2.520983 5.015908 6.507737 9.760632 9.853634 9.087336 7.477943 8.937345 8.950400 0.000000 2.647187 5.888725 9.416265 5.290508 4.784673 7.080101 8.191995 3.463729 5.017586 6.118321 3.917240 2.194993 7.433891 10.343516 10.245082 3.444808 1.094061 2.168309 7.920578 5.954967 7.270090 5.270530 7.600241 6.918776 7.938570 8.494773 4.841490 6.118063 4.698309 5.012720 2.510640 8.208500 11.211925 10.808464 9.932312 9.774496 10.689203 11.129389 4.333709 0.000000 9.119349 4.639108 6.134195 3.919400 5.952165 4.982518 5.348098 6.421172 6.418462 3.441975 6.378556 7.357939 2.166352 7.262803 5.577110 7.258417 8.143318 8.073379 1.095914 3.418812 2.186265 6.700531 4.452911 6.003003 6.168828 4.608115 6.030977 6.369951 7.508674 5.903798 7.679570 2.484644 7.983890 7.105422 7.874641 4.974826 5.164653 6.507797 7.523708 8.976676 0.000000 6.516817 4.438800 7.869473 2.080091 4.687685 5.781880 6.501051 4.510158 4.635093 3.321378 5.016256 4.590479 3.864786 8.894327 8.113748 5.537827 5.151587 5.577544 3.422796 1.096977 2.185159 5.793139 5.927799 6.509825 6.715304 6.033140 3.710367 5.184415 5.393819 5.363303 4.639704 4.956951 9.879680 8.870862 8.982596 7.620618 7.992768 9.193717 6.219993 5.604201 4.348946 0.000000 8.312879 5.296839 7.913308 3.425837 6.154044 6.232974 6.788094 6.246986 6.327017 3.903267 6.407783 6.730280 3.448082 8.998968 7.699048 7.011163 7.311584 7.422220 2.200221 2.184074 1.093411 7.158300 5.996039 7.170206 7.329841 6.081703 5.569263 6.564992 7.293117 6.349947 6.925630 4.351941 9.873957 8.837240 9.383540 7.127086 7.356806 8.720876 7.417798 7.910615 2.549067 2.532168 0.000000 0.4243509 0.1713522 0.1434674 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12765 LenP2D= 40332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 244 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.506747935831 -923.607484388244 -0.100736452413 -923.806127598194 -0.198643209950 -923.825224728307 -0.019097130113 -923.843840298285 -0.018615569978 -923.845660727546 -0.001820429262 -923.845821053694 -0.000160326148 -923.845835461928 -0.000014408233 -923.845843753712 -0.000008291784 -923.845844047032 -0.000000293320 -923.845844281885 -0.000000234853 -923.845844436884 -0.000000154999 -923.845844453711 -0.000000016827 -923.845844454769 -0.000000001059 -923.845844455002 -0.000000000233 -923.845844455002 0.000000000000 -923.845844455 16 9.197821239564e+02 -5.483376813986e+03 1.974539925889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76628308e+00 3.09417859e-01 4.50513078e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.059837435 -0.000671529 0.009549395 0.012991127 0.000696791 -0.003754009 0.008890365 0.013618749 -0.013487330 0.002264694 -0.007915011 0.003292671 0.001829508 -0.002283902 0.004592275 -0.009991022 0.001490332 0.007248665 0.000742159 -0.013801746 0.004299371 0.007303495 -0.004157152 -0.001343687 0.001176708 0.004098621 -0.009515651 -0.007215537 -0.008661868 0.000331573 0.003548210 -0.001748664 0.001858941 0.002015857 0.001990246 -0.009124881 0.002661197 -0.006464085 0.000690119 -0.004450475 -0.011081980 0.010086484 -0.005740959 -0.014114192 0.006641051 0.000365886 -0.000704250 0.004012911 0.001242562 0.001520068 -0.002754873 0.037273841 0.000354673 -0.005726889 0.005810854 0.006910571 0.006336392 -0.001881387 -0.001605253 -0.004474050 -0.006044157 0.006661385 -0.005441585 -0.003528897 0.013630505 -0.002349533 0.000986892 -0.004751614 -0.004266657 0.001797006 0.006681445 -0.004482321 0.005840935 0.000935102 0.010302247 0.002365257 0.003228061 0.000801322 -0.000139676 0.001507935 0.002160857 0.000169550 -0.002521508 -0.001815054 -0.002411276 -0.006600874 -0.002090271 0.003235069 -0.001876576 0.001918038 -0.000137045 -0.001062169 0.000892118 0.002284838 0.000690934 0.003842838 0.002060109 -0.000142148 0.000996405 0.002380757 0.009070820 -0.004822572 -0.001311033 -0.000352016 -0.001688191 -0.000918538 0.001272753 0.001481104 0.002571537 0.007737457 -0.007161466 0.001648210 -0.000634508 0.000562758 -0.004333700 -0.001203976 0.002599717 -0.004834117 0.000891706 -0.001116951 0.001620095 0.002007755 0.002617346 -0.000020097 0.000854003 -0.000001684 -0.002281366 0.006505111 -0.001696942 0.059837435 0.008077905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.863839211553 -923.863856777802 -0.000017566249 -923.863856703104 0.000000074698 -923.863856859068 -0.000000155963 -923.863856875376 -0.000000016309 -923.863856877044 -0.000000001668 -923.863856877110 -0.000000000065 -923.863856877118 -0.000000000008 -923.863856877 8 9.191834706312e+02 -5.446193035567e+03 1.956210228472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.261535 -14.022196 -13.998452 -13.983002 -9.978850 -9.969871 -9.948074 -9.936681 -9.927702 -9.926905 -9.918730 -9.917216 -9.915600 -9.913666 -9.909395 -9.908922 -9.906455 -9.906348 -9.905741 -9.898244 -9.881896 -1.088465 -0.888693 -0.844694 -0.831271 -0.781879 -0.724921 -0.713764 -0.694731 -0.681721 -0.663845 -0.647944 -0.643863 -0.600653 -0.587304 -0.561334 -0.554360 -0.543666 -0.528584 -0.516678 -0.481819 -0.467966 -0.451773 -0.437401 -0.431103 -0.429114 -0.422719 -0.417104 -0.408202 -0.399474 -0.395225 -0.392629 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57.406154 57.396992 57.403469 57.407135 57.400762 57.400978 57.407798 57.397173 57.408059 57.389475 57.394046 57.392874 57.386176 57.397461 57.386213 57.382493 80.071832 80.069568 80.071153 135.434792 9.191834706312D+02 PT7233.100S Sun Nov 5 08:33:06 2017 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 F N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.177222 -0.142904 -0.089224 -0.094744 -0.202572 -0.440838 -0.350213 0.492055 -0.763473 0.249036 -0.378244 -0.242948 -0.307332 -0.631849 -0.627756 -0.409226 -0.450340 0.330096 -0.196939 -0.354135 -0.211852 0.201040 0.213045 0.235514 0.212403 0.223695 0.265987 0.207153 0.225314 0.237844 0.240256 0.227339 0.224848 0.201450 0.230921 0.222040 0.202034 0.230342 0.251457 0.252648 0.233661 0.229769 0.231863 0.00000 -9.96987 -9.94807 -9.93668 -9.92770 -9.92690 -9.91873 -9.91722 -9.91560 -9.91367 -9.90940 -9.90892 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.26154 -14.02220 -13.99845 -13.98300 -9.97885 -9.96987 -9.94807 -9.93668 -9.92770 -9.92690 -9.91873 -9.91722 -9.91560 -9.91367 -9.90940 -9.90892 -9.90646 -9.90635 -9.90574 -9.89824 -9.88190 -1.08846 -0.88869 -0.84469 -0.83127 -0.78188 -0.72492 -0.71376 -0.69473 -0.68172 -0.66385 -0.64794 -0.64386 -0.60065 -0.58730 -0.56133 -0.55436 -0.54367 -0.52858 -0.51668 -0.48182 -0.46797 -0.45177 -0.43740 -0.43110 -0.42911 -0.42272 -0.41710 -0.40820 -0.39947 -0.39523 -0.39263 -0.38161 -0.37833 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6PX 6PY 6PZ 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13098 0.86134 1.02495 0.91701 1.13239 1.39267 1.39179 0.36746 0.50940 0.48517 1.15913 0.83110 0.80726 0.73803 1.04173 0.94565 1.09841 0.22602 0.02556 0.27798 1.15938 0.83097 0.83082 0.72568 0.93981 1.10186 0.97118 0.11514 0.26678 0.13923 1.15967 0.83034 0.87782 0.75837 0.95923 1.02786 0.96032 0.15942 0.07196 0.27661 1.17437 0.81400 0.73203 0.61532 0.86593 0.85745 0.86121 0.06285 0.12298 0.08634 1.17433 0.81414 0.73347 0.64952 0.81831 0.93133 0.88392 0.06421 0.22137 0.15831 1.17436 0.81416 0.73333 0.62510 0.82414 0.92440 0.87376 0.02224 0.24145 0.12598 1.17441 0.81391 0.75712 0.41387 0.89355 0.76740 0.91447 -0.17895 0.19531 -0.30007 1.17422 0.81425 0.72306 0.71534 0.92440 0.93850 0.85375 0.24156 0.22399 0.13662 1.17439 0.81419 0.77438 0.26942 0.85958 0.85907 0.83692 0.06607 -0.03911 0.13880 1.17437 0.81401 0.75069 0.55526 0.92415 0.76478 0.92792 0.10233 0.23751 0.09160 1.17437 0.81402 0.75043 0.57218 0.90632 0.76364 0.94618 0.02503 0.23981 0.19409 1.17430 0.81412 0.74713 0.50840 0.88960 0.90911 0.84261 0.21371 -0.00394 0.23780 1.17431 0.81434 0.73473 0.68441 0.85651 0.91641 0.89843 0.15033 0.19604 0.19084 1.17430 0.81434 0.73408 0.69027 0.92883 0.87699 0.86861 0.21076 0.17199 0.14790 1.17434 0.81413 0.74854 0.55076 0.90933 0.78559 0.93840 0.05235 0.25382 0.15911 1.17434 0.81412 0.74840 0.55028 0.93797 0.78660 0.90856 0.14378 0.25553 0.06878 1.17454 0.81399 0.78082 0.33237 0.70197 0.83877 0.94245 -0.00381 0.19475 -0.09297 1.17444 0.81411 0.75833 0.52235 0.86355 0.92318 0.80778 0.08646 0.06366 0.17791 1.17444 0.81418 0.76926 0.49426 0.88339 0.86612 0.82959 0.17902 0.14441 0.20456 1.17435 0.81422 0.74978 0.51386 0.86523 0.92868 0.83384 0.05691 0.13960 0.13810 0.51560 0.27569 0.51689 0.25854 0.51419 0.24398 0.51644 0.26800 0.51120 0.27414 0.50532 0.22269 0.51125 0.27100 0.51138 0.28035 0.51617 0.24084 0.51768 0.23935 0.51750 0.24757 0.51299 0.26299 0.50914 0.29937 0.51394 0.25810 0.51563 0.26481 0.50802 0.29991 0.51289 0.25855 0.51060 0.23947 0.51048 0.24045 0.51611 0.25497 0.51731 0.24974 0.51390 0.25849 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 F N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.213159 -0.150872 -0.080845 -0.081611 -0.192474 -0.448910 -0.358923 0.548981 -0.745696 0.246283 -0.342626 -0.386074 -0.332840 -0.616344 -0.618064 -0.386367 -0.388365 0.317129 -0.191774 -0.359223 -0.214572 0.208710 0.224572 0.241830 0.215557 0.214658 0.271987 0.217743 0.208271 0.242993 0.242967 0.234930 0.224021 0.191488 0.227958 0.219556 0.192077 0.228557 0.249927 0.249065 0.228915 0.232948 0.227613 0.00000 1.93085146e+00 1.51103770e-01 -1.06606056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9077 0.3841 -0.2710 4.9302 -129.8966 -123.0808 -119.9127 -4.4128 7.5872 5.2931 -5.5999 1.2159 4.3840 -4.4128 7.5872 5.2931 101.1049 70.2689 -2.2350 -9.5940 30.4987 -25.7047 -26.7432 -2.4037 -4.4297 8.1328 -6888.3188 -2391.8132 -1004.4278 -412.6563 1.9853 -238.2413 13.2084 -226.8217 -30.7887 -1586.7849 -1207.1494 -604.5861 55.3231 -52.7777 -35.3587 0 -923.8638569 7.567E-9 1.012E-5 -4.1633714,0.9039997,3.2593717,-3.2807856,5.640863,3.9352889 C01[X(C17H22F1N3)] 1.9308515 0.1511038 -0.1066061 @ 0.000010015 -0.000000854 -0.000004181 0.000002162 0.000018225 0.000001164 0.000006885 0.000016352 0.000007101 0.000003472 0.000014209 0.000000953 0.000003752 0.000008873 0.000031674 -0.000022380 0.000005206 -0.000012981 0.000029218 0.000006769 0.000001897 0.000018733 -0.000017613 0.000014583 -0.000011841 -0.000007927 -0.000020979 0.000003670 -0.000037182 -0.000011053 -0.000009486 0.000002307 0.000004522 0.000007891 -0.000001219 -0.000018426 0.000013809 0.000020334 0.000005486 -0.000025839 0.000007998 0.000015339 -0.000016060 -0.000016806 -0.000021737 -0.000021224 0.000001737 0.000016076 -0.000029731 -0.000006721 0.000006424 0.000005564 0.000003802 -0.000012481 -0.000002558 -0.000009109 -0.000004268 0.000002983 0.000000691 -0.000001488 -0.000000088 -0.000000494 0.000000135 -0.000007257 0.000000288 -0.000000440 0.000002943 -0.000005776 0.000000054 -0.000002713 -0.000000231 0.000011385 -0.000002634 -0.000004660 -0.000000163 -0.000006397 -0.000008421 0.000003769 0.000004790 -0.000005903 -0.000005364 0.000000628 0.000005482 -0.000003258 0.000001210 0.000006901 0.000001570 0.000003268 -0.000002087 -0.000008890 0.000011242 0.000008921 0.000003941 -0.000005734 -0.000000485 0.000000769 0.000005109 -0.000003617 0.000000384 0.000004867 -0.000005075 -0.000000467 0.000004349 -0.000002666 -0.000001957 -0.000000695 0.000003637 0.000001440 0.000001008 -0.000002563 0.000008054 0.000004267 0.000000946 0.000004608 0.000001397 0.000003421 -0.000006098 0.000007322 0.000003470 -0.000000369 0.000000796 0.000001187 -0.000002441 -0.000000221 -0.000001538 -0.000001186 0.000003509 0.000000191 -0.000003102 265.20040319999987 AuxInfo=1/0/N:9,14,15,19,21,13,11,12,16,17,20,7,6,5,8,18,10,1,4,3,2/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.2/rA:43FNNN2CCCC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2s4;s8;s8;s10;s3;s3;s11;s12;s1s16s17;s13;s4;s19s20;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000200357 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H22FN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.20040319999987 0 1 AuxInfo=1/0/N:9,14,15,19,21,13,11,12,16,17,20,7,6,5,8,18,10,1,4,3,2/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.2/rA:43FNNN2CCCC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2s4;s8;s8;s10;s3;s3;s11;s12;s1s16s17;s13;s4;s19s20;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18035.inp" -scrdir="/scratch/" chk=000200357-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 000200357 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 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000057 0.102204 0.026284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.271327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1646.9355562667 254 592 254 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.20040319999987 AuxInfo=1/0/N:9,14,15,19,21,13,11,12,16,17,20,7,6,5,8,18,10,1,4,3,2/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.2/rA:43FNNN2CCCC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2s4;s8;s8;s10;s3;s3;s11;s12;s1s16s17;s13;s4;s19s20;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.486811 0.000000 9.835806 3.828212 0.000000 6.123342 2.359150 5.904685 0.000000 5.765815 1.495294 4.703631 2.786864 0.000000 7.423341 1.474907 2.508944 3.728909 2.545064 0.000000 8.826398 2.531422 1.480300 4.530096 3.420461 1.552536 0.000000 4.226606 2.518525 5.984655 2.977806 1.541361 3.617233 4.794934 0.000000 6.600005 2.532893 5.292375 3.061915 1.546226 3.584299 3.903478 2.600515 0.000000 6.682993 1.396146 4.622095 1.376122 2.518170 2.498162 3.329381 3.141713 3.159387 0.000000 3.703843 2.946501 6.145551 3.551216 2.553105 3.723945 5.163017 1.419157 3.904389 3.484971 0.000000 3.707985 3.765010 7.257350 3.589247 2.592439 4.961922 6.006307 1.416021 2.968475 4.178951 2.434722 0.000000 7.747830 2.480848 4.532727 2.446921 3.851306 2.922931 3.502878 4.490095 4.468773 1.435193 4.571628 5.571866 0.000000 10.985003 4.960487 1.477947 6.970610 5.612579 3.792092 2.466719 7.009160 5.898018 5.779803 7.342278 8.172603 5.745967 0.000000 10.427169 4.467936 1.477667 6.284541 5.631281 3.166916 2.468022 6.783060 6.326981 4.926936 6.744234 8.121974 4.403648 2.445947 0.000000 2.424666 4.322832 7.491760 4.501868 3.864888 5.093208 6.560487 2.468820 5.067698 4.672110 1.410260 2.829149 5.678205 8.707785 8.024980 0.000000 2.424142 4.924407 8.439059 4.533118 3.891482 6.068373 7.251516 2.465454 4.379852 5.217080 2.823378 1.413248 6.520669 9.427669 9.227069 2.462181 0.000000 1.413502 5.114027 8.508023 4.894345 4.352530 6.088938 7.454042 2.813105 5.222932 5.390510 2.413906 2.417876 6.536734 9.631282 9.152781 1.405014 1.403052 0.000000 8.198422 3.740824 5.818197 2.823560 4.962666 4.326802 4.829498 5.393115 5.408445 2.446301 5.451603 6.284760 1.405622 6.972301 5.517042 6.362115 7.098197 7.106401 0.000000 6.682393 3.606186 6.882927 1.359907 4.145448 4.850309 5.561853 4.185117 4.281106 2.353798 4.596997 4.600642 2.768701 7.955081 7.053023 5.318403 5.322567 5.622852 2.414316 0.000000 7.716139 4.205031 6.913125 2.447041 5.105459 5.155175 5.751803 5.287081 5.354702 2.810557 5.479789 5.889520 2.446212 8.022079 6.791484 6.215361 6.584660 6.709431 1.417058 1.411089 0.000000 6.121580 2.061756 4.302503 3.855078 1.110218 2.458920 3.238319 2.134431 2.144676 3.363513 2.874689 3.165971 4.541712 5.116086 5.398277 4.166829 4.375162 4.741772 5.783172 5.214035 6.088249 0.000000 7.617744 2.119654 2.736802 3.995363 3.398249 1.105953 2.197680 4.193328 4.534717 2.671691 3.970727 5.584415 2.623637 4.185874 2.856952 5.223212 6.548693 6.366108 3.960396 4.920335 4.969665 3.416311 0.000000 7.148358 2.110729 2.744482 4.441884 2.614439 1.104109 2.164753 3.522873 3.812758 3.360069 3.508286 4.865345 3.943247 3.918677 3.606512 4.823982 5.896389 5.846294 5.331627 5.655398 6.087280 2.096756 1.766913 0.000000 8.841507 2.793488 2.107085 4.755919 3.200790 2.168642 1.106047 4.691543 3.374079 3.765282 5.299573 5.753815 4.245966 2.529011 3.387638 6.701936 7.071913 7.443842 5.543616 5.888072 6.284839 2.872694 3.090981 2.459209 0.000000 9.232259 2.747523 2.169386 4.234480 3.810268 2.196323 1.119359 5.184011 4.049956 3.078151 5.631959 6.322898 2.987622 2.953476 2.670953 7.018106 7.591553 7.857683 4.158464 5.072248 5.105985 3.919294 2.606363 3.091718 1.785894 0.000000 6.545950 2.886375 5.986765 2.484498 2.190151 4.166801 4.528311 2.861559 1.100873 3.009988 4.161105 2.978979 4.301184 6.649900 6.864469 5.200618 4.303309 5.223673 4.986915 3.511534 4.684712 3.072338 4.974566 4.580410 4.148609 4.435481 0.000000 7.653257 2.707903 4.660325 3.556070 2.181380 3.430635 3.298454 3.538470 1.104381 3.363989 4.719442 4.059397 4.452521 5.077265 5.751363 5.982834 5.472439 6.260680 5.453455 4.706935 5.585799 2.495921 4.438460 3.764183 2.621308 3.366671 1.791937 0.000000 6.532547 3.476443 5.998370 4.004284 2.195992 4.410378 4.709767 2.890643 1.105441 4.209802 4.261022 2.867644 5.551580 6.470000 7.155672 5.271883 4.213110 5.217266 6.484992 5.189616 6.353707 2.450781 5.408823 4.413538 4.017342 4.984103 1.801851 1.784074 0.000000 4.586819 2.630817 5.397619 3.706079 2.735825 3.044122 4.573468 2.176775 4.246062 3.243753 1.095672 3.428470 4.087050 6.687230 5.865675 2.166498 3.918923 3.407304 5.083297 4.742420 5.382545 2.897681 3.086520 2.817328 4.891394 5.093949 4.595913 4.859678 4.760058 0.000000 4.581481 4.101342 7.476992 3.781277 2.816114 5.344932 6.155446 2.181079 2.582148 4.484159 3.432375 1.093338 5.909117 8.242008 8.434186 3.922255 2.161042 3.403893 6.587304 4.756539 6.113137 3.409662 6.094483 5.321077 5.749847 6.392895 2.484545 3.664458 2.246000 4.341332 0.000000 8.399621 2.765748 3.752342 3.438874 4.252731 2.613715 3.003503 5.045700 4.971430 2.212148 5.014280 6.259998 1.092706 5.011514 3.401829 6.181173 7.240808 7.176606 2.164891 3.861100 3.433785 4.713445 2.072057 3.644688 3.941302 2.527255 5.003239 4.791096 6.036181 4.331878 6.629509 0.000000 11.703450 5.861688 2.120768 7.938172 6.533565 4.571746 3.413111 7.861580 6.924262 6.696180 8.069289 9.065058 6.569101 1.105049 2.671702 9.392336 10.271275 10.384960 7.783040 8.911694 8.910045 5.955699 4.808920 4.569566 3.564467 3.931426 7.706345 6.140492 7.459694 7.337824 9.193540 5.735402 0.000000 11.597858 5.323650 2.181992 7.077162 6.043303 4.327659 2.829155 7.509337 6.114376 5.942086 7.951537 8.617976 5.790395 1.119439 2.793070 9.345893 9.927102 10.217852 6.885748 7.943562 7.923815 5.703593 4.705414 4.676384 2.879265 2.895723 6.745087 5.182423 6.744887 7.340279 8.592841 5.084628 1.797710 0.000000 10.730745 4.967115 2.123053 7.029321 5.323799 3.936680 2.693344 6.736060 5.482908 5.950473 7.196542 7.796500 6.172052 1.104305 3.399598 8.552504 9.070081 9.371726 7.451191 8.119701 8.370140 4.702224 4.566677 3.873772 2.296318 3.342599 6.338919 4.651730 5.891625 6.661417 7.787641 5.579441 1.786044 1.800067 0.000000 9.737762 4.102803 2.133475 5.827452 5.379675 2.846157 2.716051 6.343824 6.277927 4.453092 6.119329 7.725443 3.835060 3.405743 1.103939 7.323533 8.725946 8.520193 4.928254 6.543261 6.228602 5.238880 2.183259 3.325435 3.767822 2.924550 6.746237 5.875315 7.153542 5.168865 8.157440 2.799274 3.661506 3.822256 4.235265 0.000000 11.006062 4.806230 2.174341 6.317501 6.045990 3.723074 2.815156 7.262888 6.549429 5.014205 7.335183 8.549096 4.299060 2.789794 1.120176 8.637957 9.702893 9.710238 5.231566 6.931527 6.529282 5.966814 3.437304 4.381342 3.707102 2.559762 6.958077 5.885669 7.447568 6.513894 8.777462 3.306868 3.119100 2.673107 3.809548 1.800297 0.000000 11.197678 5.460618 2.120299 7.353161 6.554257 4.079989 3.414224 7.669874 7.290845 5.987596 7.544798 9.026237 5.450652 2.664693 1.104473 8.780665 10.097173 9.957259 6.528782 8.128410 7.835203 6.202629 3.732286 4.315917 4.209646 3.723290 7.891440 6.702204 8.057181 6.616761 9.368961 4.418854 2.411703 3.104434 3.657775 1.779947 1.800469 0.000000 2.648579 4.988405 7.879928 5.243980 4.746142 5.564628 7.092405 3.467653 6.050621 5.286962 2.193965 3.922938 6.097570 9.164868 8.273597 1.093973 3.444967 2.170829 6.731167 5.949440 6.674513 4.963648 5.504277 5.256014 7.351299 7.577032 6.200816 6.907670 6.304213 2.520983 5.015908 6.507737 9.760632 9.853633 9.087336 7.477943 8.937345 8.950400 0.000000 2.647186 5.888725 9.416265 5.290508 4.784673 7.080100 8.191995 3.463729 5.017585 6.118320 3.917240 2.194994 7.433891 10.343516 10.245082 3.444807 1.094061 2.168309 7.920578 5.954966 7.270089 5.270530 7.600240 6.918776 7.938569 8.494773 4.841490 6.118063 4.698309 5.012719 2.510640 8.208500 11.211925 10.808463 9.932312 9.774496 10.689203 11.129389 4.333708 0.000000 9.119349 4.639108 6.134196 3.919400 5.952165 4.982518 5.348098 6.421172 6.418462 3.441975 6.378556 7.357939 2.166352 7.262803 5.577110 7.258417 8.143317 8.073379 1.095914 3.418812 2.186264 6.700531 4.452911 6.003003 6.168828 4.608115 6.030977 6.369951 7.508674 5.903798 7.679570 2.484645 7.983890 7.105421 7.874641 4.974826 5.164653 6.507797 7.523708 8.976675 0.000000 6.516816 4.438801 7.869473 2.080091 4.687685 5.781880 6.501051 4.510158 4.635093 3.321378 5.016256 4.590479 3.864786 8.894327 8.113747 5.537827 5.151587 5.577544 3.422796 1.096976 2.185159 5.793139 5.927798 6.509825 6.715304 6.033140 3.710367 5.184415 5.393819 5.363302 4.639704 4.956951 9.879680 8.870862 8.982596 7.620618 7.992768 9.193717 6.219992 5.604201 4.348946 0.000000 8.312879 5.296839 7.913309 3.425837 6.154045 6.232973 6.788094 6.246986 6.327018 3.903267 6.407783 6.730281 3.448082 8.998968 7.699048 7.011163 7.311584 7.422221 2.200220 2.184074 1.093411 7.158301 5.996039 7.170206 7.329841 6.081703 5.569263 6.564992 7.293118 6.349947 6.925630 4.351942 9.873957 8.837239 9.383540 7.127086 7.356805 8.720876 7.417799 7.910615 2.549067 2.532169 0.000000 C17H22FN3 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 0 265.20040319999987 AuxInfo=1/0/N:9,14,15,19,21,13,11,12,16,17,20,7,6,5,8,18,10,1,4,3,2/E:(2,3)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.2/rA:43FNNN2CCCC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s6;s5;s5;s2s4;s8;s8;s10;s3;s3;s11;s12;s1s16s17;s13;s4;s19s20;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4243510 0.1713522 0.1434674 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= 14535 NPrTT= 73660 LenC2= 12765 LenP2D= 40332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.97D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 245 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.538135453208 -923.629967517668 -0.091832064461 -923.821273258863 -0.191305741195 -923.838793098470 -0.017519839606 -923.861877806310 -0.023084707841 -923.863586030288 -0.001708223977 -923.863722529600 -0.000136499312 -923.863739808029 -0.000017278430 -923.863935623223 -0.000195815193 -923.863935259930 0.000000363293 -923.863936109289 -0.000000849360 -923.863936206660 -0.000000097371 -923.863936246517 -0.000000039857 -923.863936247814 -0.000000001297 -923.863936247893 -0.000000000079 -923.863936247886 0.000000000006 -923.863936248 16 9.191830760224e+02 -5.446192094999e+03 1.956209526462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713482. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.67D+02 1.01D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.28D+02 2.77D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 7.07D-01 6.20D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.31D-04 2.07D-03. 72 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 4.43D-08 2.20D-05. 8 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 6.44D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.71D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 599 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.618 5.690 200.653 12.747 -6.836 169.177 403.030 18.210 357.776 43.059 -10.862 327.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4345.600S Sun Nov 5 08:51:23 2017 -24.26154 -14.02221 -13.99845 -13.98302 -9.97886 -9.96989 -9.94808 -9.93668 -9.92771 -9.92689 -9.91873 -9.91721 -9.91561 -9.91369 -9.90941 -9.90894 -9.90648 -9.90636 -9.90576 -9.89824 -9.88190 -1.08847 -0.88870 -0.84469 -0.83128 -0.78189 -0.72493 -0.71377 -0.69473 -0.68173 -0.66385 -0.64795 -0.64386 -0.60065 -0.58731 -0.56134 -0.55437 -0.54367 -0.52858 -0.51669 -0.48183 -0.46797 -0.45178 -0.43740 -0.43110 -0.42912 -0.42273 -0.41711 -0.40821 -0.39948 -0.39523 -0.39263 -0.38161 -0.37834 -0.37468 -0.36761 -0.35349 -0.35133 -0.34691 -0.34454 -0.34050 -0.33214 -0.33042 -0.32812 -0.32366 -0.31684 -0.31222 -0.30387 -0.29670 -0.28954 -0.26128 -0.24521 -0.22895 -0.21556 -0.19128 -0.17805 -0.16571 -0.04918 -0.04032 -0.03022 -0.02561 0.05163 0.05718 0.06937 0.07691 0.08305 0.09253 0.09904 0.10493 0.10536 0.10962 0.11494 0.11951 0.12247 0.13113 0.13320 0.13552 0.14198 0.14372 0.14999 0.15400 0.15607 0.16184 0.16596 0.17024 0.17534 0.17682 0.17948 0.19036 0.19400 0.20092 0.20753 0.21199 0.21433 0.23253 0.23625 0.24050 0.24680 0.25045 0.25433 0.26145 0.27130 0.27943 0.28643 0.29238 0.29525 0.30039 0.30591 0.30872 0.31249 0.32154 0.32405 0.33337 0.33623 0.34119 0.34256 0.35410 0.35821 0.36031 0.36707 0.36930 0.37061 0.37640 0.38056 0.38557 0.39186 0.39535 0.39735 0.40547 0.41048 0.41518 0.42064 0.42536 0.42741 0.43249 0.43838 0.44653 0.45523 0.47420 0.47699 0.49241 0.50308 0.50957 0.51935 0.53569 0.54407 0.55929 0.56781 0.58120 0.59883 0.60526 0.62305 0.62731 0.63610 0.64744 0.66012 0.67113 0.68459 0.70620 0.74136 0.76322 0.78250 0.79485 0.79964 0.82644 0.83721 0.85003 0.88575 0.89456 0.90213 0.90656 0.91785 0.92619 0.93244 0.93522 0.94373 0.96688 0.97160 0.97703 0.98433 1.00285 1.01167 1.02459 1.03813 1.04962 1.06957 1.07917 1.08843 1.09522 1.09825 1.10843 1.11788 1.12688 1.13678 1.15128 1.17244 1.18026 1.20029 1.22559 1.24517 1.25635 1.28217 1.29418 1.31983 1.37564 1.39933 1.43204 1.46689 1.47656 1.55093 1.57489 1.61564 1.94475 22.29514 22.34993 22.50070 22.50614 22.51667 22.55848 22.56504 22.57289 22.58665 22.61008 22.62954 22.64161 22.65253 22.69652 22.70101 22.74940 22.78152 31.51527 31.55441 31.60325 53.00243 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 F N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.213141 -0.150820 -0.080933 -0.081537 -0.192829 -0.448755 -0.358596 0.549047 -0.745660 0.245873 -0.342607 -0.386200 -0.332778 -0.616225 -0.618222 -0.386359 -0.388295 0.317105 -0.191743 -0.359071 -0.214545 0.208804 0.224524 0.241776 0.215488 0.214602 0.272030 0.217754 0.208278 0.242982 0.243069 0.234903 0.223991 0.191478 0.227922 0.219557 0.192096 0.228598 0.249925 0.249052 0.228918 0.232907 0.227638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F N N N C C C C C C C C C C C C C C C C C -0.213141 -0.150820 -0.080933 -0.081537 0.015975 0.017546 0.071495 0.549047 -0.047600 0.245873 -0.099626 -0.143131 -0.097875 0.027167 0.022028 -0.136434 -0.139243 0.317105 0.037175 -0.126164 0.013094 0.00000 -1.92290160e+00 -2.63478713e-02 2.48628875e-01 2.40617735e+02 5.69047247e+00 2.00653274e+02 1.27472243e+01 -6.83573713e+00 1.69177218e+02 -5.8517 -0.0006 -0.0004 -0.0002 6.0769 7.0642 20.4807 26.6126 35.3287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6145 26.5408 35.2016 37.8984 48.3022 73.1788 100.0695 107.1846 141.5292 158.8880 177.7458 214.3194 222.4466 233.4096 239.7319 280.1146 287.1198 319.1084 333.6859 347.8929 355.9078 392.7384 411.2053 411.9381 417.3424 432.6506 468.6121 481.6488 521.1492 538.3322 547.9394 613.1036 628.6037 630.3410 684.8122 730.5291 734.9228 754.7890 770.9523 781.9802 810.2742 815.1086 826.7913 836.0167 847.7737 907.3905 942.0151 944.5547 949.3545 958.5994 975.6682 1003.9796 1011.7823 1021.7981 1033.4719 1039.8286 1050.1444 1060.7224 1072.7134 1089.0655 1091.2172 1102.3410 1120.4656 1140.3949 1154.9167 1161.5201 1173.0122 1197.9441 1199.4832 1212.3515 1253.4794 1265.2067 1286.7725 1292.5972 1297.1462 1307.3618 1322.2836 1322.5714 1333.7044 1374.1914 1375.7071 1378.6680 1398.8105 1404.1800 1420.5401 1423.2949 1442.7772 1463.1997 1466.9330 1468.7862 1473.4999 1477.2636 1482.9493 1485.6673 1493.6025 1495.0018 1499.8697 1549.7385 1594.6520 1604.2644 1612.8613 2852.7909 2858.2264 2874.4968 2967.1710 2990.9821 2998.6443 3020.3204 3026.4759 3028.7087 3064.4972 3078.2508 3078.9611 3082.9048 3117.1478 3119.2544 3133.2005 3138.2406 3156.9901 3163.8224 3170.9221 3175.7225 3177.7134 4.6453 3.9512 3.9408 4.3967 3.2213 3.8550 3.3494 3.4659 4.7880 3.6903 3.3390 2.7054 3.3940 1.1265 1.3292 1.2855 3.9998 2.4966 3.4250 3.2400 3.4148 4.1346 2.8638 2.8829 3.3719 2.4400 3.6971 3.2310 3.7903 3.2214 3.6315 6.8502 6.3432 5.0408 3.6091 1.6973 3.0420 4.0247 2.6915 1.2373 4.1077 1.2897 2.7622 1.9633 1.3689 2.3322 1.3333 1.4148 6.0118 1.3628 1.3167 2.9805 3.0490 1.8823 1.5720 2.4655 2.3772 1.7004 2.4907 1.6204 1.3675 1.8078 1.4548 1.5542 1.5935 2.1242 1.1323 1.9869 1.9526 3.1552 1.7386 2.4159 1.5514 1.5170 1.2375 1.4184 1.5283 1.4030 3.9140 1.3196 2.6603 1.6877 1.7601 3.2511 1.2375 1.7101 1.1535 1.0509 1.0760 1.2970 1.1176 1.0537 1.3498 1.0738 1.1258 2.2824 1.3513 5.3329 5.9742 7.7396 6.4154 1.0570 1.0630 1.0632 1.0815 1.0373 1.0625 1.0733 1.0784 1.0811 1.1021 1.1006 1.0988 1.1005 1.0998 1.0892 1.0886 1.0886 1.0877 1.0927 1.0957 1.1002 1.0968 0.0011 0.0016 0.0029 0.0037 0.0044 0.0122 0.0198 0.0235 0.0565 0.0549 0.0622 0.0732 0.0989 0.0362 0.0450 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