Gaussian 09 GINC-KIMIK2033 CBGUSER 000167752 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:14,20,19,21,16,15,17,22,11,13,12,6,8,4,7,10,9,5,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s6;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32479.inp" -scrdir="/scratch/" chk=000167752.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000167752 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 12 37 18 38 4 5 9 6 11 7 12 8 14 8 15 16 10 17 13 18 13 23 24 25 26 27 28 29 19 30 20 31 21 32 22 20 33 34 22 35 36 1.4188 0.9723 1.3674 0.9725 1.4165 1.4186 1.4409 1.4057 1.3976 1.408 1.502 1.4014 1.5069 1.4064 1.4057 1.4056 1.4195 1.4179 1.3966 1.4053 1.3908 1.085 1.0896 1.0912 1.0882 1.0911 1.0946 1.0945 1.3951 1.0824 1.3947 1.0837 1.3977 1.0693 1.3913 1.3908 1.0862 1.0861 1.3861 1.0866 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 9 9 13 4 4 13 1 1 1 5 5 24 10 10 11 6 6 6 27 27 28 7 7 19 8 8 20 9 9 21 2 2 10 15 15 20 16 16 19 17 17 22 18 18 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 38 5 9 9 6 11 11 7 12 12 8 14 14 8 15 15 7 16 16 10 17 17 13 18 18 13 23 23 5 24 25 24 25 25 11 26 26 27 28 29 28 29 29 19 30 30 20 31 31 21 32 32 10 22 22 20 33 33 19 34 34 22 35 35 21 36 36 107.12 109.4356 116.6387 119.1889 124.1724 120.66 119.933 119.4069 122.9224 123.3591 113.7185 121.7056 119.6077 118.6866 119.1655 121.662 119.1725 118.9078 121.6358 119.4564 119.2196 124.2028 116.5776 119.9074 120.6448 119.4478 120.9357 123.7262 115.3091 108.9975 117.7239 106.925 114.8647 113.701 93.6441 120.8154 121.4161 117.7672 114.7498 110.2428 112.1493 108.7654 101.0555 109.4599 120.8089 126.029 113.0521 120.6986 124.0222 115.2507 122.2127 128.0703 108.3872 121.5703 117.3998 121.0298 119.9433 120.1103 119.9425 119.9203 120.0718 120.0074 119.983 120.134 119.8246 119.552 121.144 119.3009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 12 12 3 3 3 7 7 7 4 4 14 14 4 4 4 8 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 17 17 3 3 10 10 9 9 18 18 9 9 13 13 4 4 23 23 7 7 30 30 8 8 31 31 9 9 32 32 2 2 10 10 15 15 33 33 17 17 35 35 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 12 12 12 18 18 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 12 12 8 8 8 8 14 14 14 14 14 14 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 5 24 25 10 22 6 11 6 11 7 12 7 12 10 17 10 17 8 14 8 14 13 23 13 23 8 15 8 15 1 24 25 1 24 25 7 16 7 16 27 28 29 27 28 29 6 16 6 16 19 30 19 30 20 31 20 31 13 18 13 18 21 32 21 32 11 26 11 26 2 22 2 22 10 26 10 26 20 33 20 33 19 34 19 34 22 35 22 35 21 36 21 36 16 34 16 34 18 36 18 36 -178.982 47.9156 -55.6746 179.9561 -0.036 -0.0044 179.9961 179.9931 -0.0064 0.0066 -179.9379 -179.9907 0.0648 0.0149 -179.9935 -179.9879 0.0038 -0.0027 -179.8916 179.9968 0.1079 -0.0065 -177.953 179.9941 2.0475 -0.0017 180.0 179.9477 -0.0506 -90.0533 44.5206 150.7777 89.9976 -135.4286 -29.1714 0.0078 -179.996 179.8977 -0.1061 153.3484 -83.452 38.7891 -26.5438 96.6557 -141.1031 -0.0055 179.9982 179.9928 -0.0035 -179.9883 -4.0754 0.0134 175.9263 -179.9992 -2.0352 -0.003 177.961 -0.0107 179.994 179.997 0.0018 -179.9956 14.7505 -0.0038 -165.2576 -0.0021 179.5821 179.9932 -0.4226 -179.993 -0.0012 0.0117 -179.9965 0.0109 -179.5881 178.1217 -1.4772 -0.0169 179.256 -176.4254 2.8475 -0.0003 179.7559 -178.1346 1.6216 0.0053 -177.2113 167.8145 -9.402 179.9947 -0.6447 0.0026 179.3631 0.0102 -179.7462 -179.2639 0.9797 -0.0045 -179.3769 177.2207 -2.1517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12012 LenP2D= 39137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.54D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00871 0.01082 0.01415 0.01559 0.01574 0.01710 0.01836 0.01871 0.01940 0.01990 0.02019 0.02033 0.02051 0.02061 0.02080 0.02092 0.02096 0.02115 0.02122 0.02157 0.02164 0.02164 0.02175 0.02179 0.02186 0.02202 0.02209 0.02239 0.02554 0.05008 0.06809 0.06873 0.07408 0.07884 0.11529 0.14298 0.15071 0.15446 0.15589 0.15966 0.15978 0.15988 0.15996 0.16004 0.16021 0.16032 0.16110 0.16211 0.16405 0.16587 0.21845 0.21971 0.22217 0.22408 0.22603 0.23670 0.24322 0.24400 0.24465 0.24723 0.24847 0.24897 0.25089 0.27243 0.31477 0.32157 0.32433 0.34109 0.34240 0.34559 0.34747 0.35021 0.35150 0.35162 0.35238 0.35249 0.35264 0.35522 0.35704 0.35895 0.36391 0.37330 0.38699 0.40139 0.40851 0.40881 0.41224 0.41678 0.42353 0.43273 0.44118 0.44488 0.44892 0.45500 0.45621 0.45754 0.46010 0.46105 0.46616 0.47329 0.48036 0.50919 0.52104 0.52881 0.53010 0.68979 0.77986 RFO step: Lambda=-1.96385749D-09. 1 2 0.00014132 0.00000003 0.00000004 0.00000002 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 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 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 2.81867 1.87589 2.66308 1.86867 2.76007 2.69212 2.79363 2.69192 2.74536 2.71637 2.86436 2.70954 2.87596 2.75375 2.72240 2.72497 2.72118 2.70490 2.72942 2.70263 2.60298 2.06531 2.09000 2.09401 2.06574 2.07558 2.09100 2.08995 2.63160 2.06638 2.63186 2.06553 2.65383 2.06817 2.65328 2.70435 2.07038 2.07045 2.68002 2.07008 2.07446 1.89137 1.92916 2.06716 2.06360 2.15222 2.11891 2.06762 2.09556 2.08676 2.13420 2.05457 2.08395 2.07825 2.12093 2.10742 2.10510 2.07055 2.07827 2.14513 2.05930 2.07751 2.14080 2.06260 2.09671 2.08329 2.10097 2.13349 2.07390 2.07549 1.93196 1.91768 1.90257 1.92103 1.90095 1.88895 2.10037 2.06430 2.11674 1.96841 1.93836 1.94479 1.86548 1.87193 1.86981 2.12177 2.07539 2.08379 2.12544 2.08968 2.06801 2.10810 2.09115 2.08122 2.02948 2.13389 2.11960 2.09347 2.09835 2.09110 2.09583 2.09539 2.09189 2.11396 2.08753 2.08149 2.07302 2.10698 2.10247 -3.06397 1.09387 -0.97342 -3.10695 0.01320 -0.17591 2.91552 2.98679 -0.20496 0.23382 -2.77207 -2.93003 0.34727 0.24610 -2.82169 -2.87328 0.34212 0.00100 3.13151 -3.08964 0.04087 0.02985 -3.08492 3.12198 0.00721 -0.12449 3.00048 2.88754 -0.27068 -1.80028 0.32310 2.39139 1.47464 -2.68517 -0.61688 0.11175 -3.06382 -3.01848 0.08913 3.11504 -1.07458 1.00857 -0.03788 2.05569 -2.14434 -0.05196 3.12194 3.10593 -0.00335 -3.12427 -0.05506 0.00105 3.07026 -3.10236 0.05127 0.00560 -3.12395 -0.11380 3.09899 2.95730 -0.11309 -3.12155 0.09979 0.09325 -2.96859 -0.06465 3.14014 3.00501 -0.07338 -3.11030 0.05254 0.10267 -3.01768 0.10834 -3.09838 -3.06010 0.01637 -0.00071 3.11625 -3.06958 0.04738 -0.00537 -3.13382 3.12433 -0.00412 -0.01030 -3.12961 3.05199 -0.06731 -3.08785 0.01325 0.03122 3.13231 0.00283 3.13131 -3.11424 0.01424 -0.05298 3.12901 3.06641 -0.03479 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00022 -0.00024 0.00002 0.00002 0.00005 0.00005 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00007 -0.00001 -0.00004 -0.00004 -0.00008 -0.00004 -0.00009 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00005 -0.00002 0.00004 0.00004 0.00004 0.00006 0.00005 0.00006 0.00002 0.00003 0.00007 0.00008 0.00055 0.00057 0.00050 0.00050 0.00052 0.00045 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 2.81868 1.87589 2.66307 1.86867 2.76006 2.69212 2.79364 2.69192 2.74536 2.71637 2.86436 2.70953 2.87596 2.75375 2.72240 2.72496 2.72118 2.70490 2.72942 2.70262 2.60298 2.06531 2.09000 2.09400 2.06574 2.07556 2.09100 2.08997 2.63160 2.06638 2.63186 2.06552 2.65383 2.06817 2.65329 2.70435 2.07038 2.07045 2.68001 2.07008 2.07446 1.89135 1.92916 2.06715 2.06360 2.15222 2.11892 2.06763 2.09554 2.08677 2.13420 2.05457 2.08395 2.07820 2.12098 2.10742 2.10510 2.07055 2.07826 2.14514 2.05930 2.07750 2.14081 2.06260 2.09671 2.08329 2.10096 2.13348 2.07390 2.07549 1.93196 1.91767 1.90256 1.92103 1.90096 1.88895 2.10037 2.06430 2.11675 1.96845 1.93833 1.94477 1.86550 1.87195 1.86979 2.12177 2.07540 2.08377 2.12544 2.08969 2.06800 2.10810 2.09115 2.08122 2.02949 2.13389 2.11960 2.09346 2.09835 2.09111 2.09583 2.09538 2.09190 2.11396 2.08753 2.08149 2.07303 2.10697 2.10247 -3.06398 1.09386 -0.97343 -3.10717 0.01296 -0.17589 2.91554 2.98684 -0.20491 0.23383 -2.77204 -2.93005 0.34726 0.24606 -2.82176 -2.87329 0.34208 0.00097 3.13143 -3.08968 0.04078 0.02983 -3.08496 3.12196 0.00718 -0.12452 3.00047 2.88749 -0.27070 -1.80023 0.32313 2.39143 1.47470 -2.68512 -0.61682 0.11177 -3.06379 -3.01841 0.08921 3.11559 -1.07401 1.00907 -0.03738 2.05621 -2.14389 -0.05194 3.12195 3.10592 -0.00337 -3.12426 -0.05507 0.00108 3.07028 -3.10238 0.05128 0.00559 -3.12394 -0.11381 3.09899 2.95733 -0.11306 -3.12155 0.09979 0.09322 -2.96862 -0.06462 3.14015 3.00504 -0.07338 -3.11033 0.05253 0.10264 -3.01768 0.10833 -3.09837 -3.06010 0.01638 -0.00073 3.11622 -3.06959 0.04737 -0.00534 -3.13381 3.12433 -0.00414 -0.01029 -3.12960 3.05200 -0.06731 -3.08784 0.01325 0.03120 3.13229 0.00282 3.13131 -3.11423 0.01426 -0.05295 3.12903 3.06643 -0.03477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001305 0.000141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.996461e-09 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 12 37 18 38 4 5 9 6 11 7 12 8 14 8 15 16 10 17 13 18 13 23 24 25 26 27 28 29 19 30 20 31 21 32 22 20 33 34 22 35 36 1.4916 0.9927 1.4092 0.9889 1.4606 1.4246 1.4783 1.4245 1.4528 1.4374 1.5158 1.4338 1.5219 1.4572 1.4406 1.442 1.44 1.4314 1.4443 1.4302 1.3774 1.0929 1.106 1.1081 1.0931 1.0983 1.1065 1.106 1.3926 1.0935 1.3927 1.093 1.4043 1.0944 1.4041 1.4311 1.0956 1.0956 1.4182 1.0954 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 9 9 13 4 4 13 1 1 1 5 5 24 10 10 11 6 6 6 27 27 28 7 7 19 8 8 20 9 9 21 2 2 10 15 15 20 16 16 19 17 17 22 18 18 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 38 5 9 9 6 11 11 7 12 12 8 14 14 8 15 15 7 16 16 10 17 17 13 18 18 13 23 23 5 24 25 24 25 25 11 26 26 27 28 29 28 29 29 19 30 30 20 31 31 21 32 32 10 22 22 20 33 33 19 34 34 22 35 35 21 36 36 108.3673 110.5326 118.4395 118.2355 123.3131 121.4049 118.466 120.0666 119.5628 122.2808 117.718 119.4016 119.0747 121.5206 120.7461 120.6133 118.6339 119.0763 122.9068 117.9894 119.0323 122.6591 118.1782 120.1326 119.3638 120.3767 122.24 118.8257 118.9168 110.693 109.875 109.0092 110.067 108.9164 108.2287 120.3422 118.2757 121.2804 112.7815 111.0601 111.4282 106.8844 107.2539 107.1323 121.5683 118.9109 119.3922 121.7786 119.7298 118.4882 120.7852 119.8139 119.2453 116.2809 122.2631 121.4442 119.9467 120.2269 119.8114 120.0823 120.0569 119.8565 121.121 119.6065 119.2604 118.7754 120.721 120.4625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 38 38 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 12 12 3 3 3 7 7 7 4 4 14 14 4 4 4 8 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 17 17 3 3 10 10 9 9 18 18 9 9 13 13 4 4 23 23 7 7 30 30 8 8 31 31 9 9 32 32 2 2 10 10 15 15 33 33 17 17 35 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 12 12 12 18 18 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 12 12 8 8 8 8 14 14 14 14 14 14 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 5 24 25 10 22 6 11 6 11 7 12 7 12 10 17 10 17 8 14 8 14 13 23 13 23 8 15 8 15 1 24 25 1 24 25 7 16 7 16 27 28 29 27 28 29 6 16 6 16 19 30 19 30 20 31 20 31 13 18 13 18 21 32 21 32 11 26 11 26 2 22 2 22 10 26 10 26 20 33 20 33 19 34 19 34 22 35 22 35 21 36 21 36 16 34 16 34 18 36 18 -175.5525 62.6741 -55.773 -178.0154 0.7565 -10.0791 167.0471 171.1305 -11.7433 13.3967 -158.8279 -167.8785 19.8968 14.1003 -161.6708 -164.6269 19.6019 0.0574 179.4226 -177.0234 2.3418 1.7105 -176.7528 178.8764 0.4131 -7.1327 171.915 165.4436 -15.5087 -103.1483 18.5122 137.0166 84.4907 -153.8488 -35.3445 6.403 -175.5441 -172.9462 5.1068 178.4786 -61.5687 57.7869 -2.1701 117.7826 -122.8618 -2.977 178.8741 177.9568 -0.192 -179.0075 -3.1547 0.06 175.9128 -177.7522 2.9378 0.3207 -178.9893 -6.5204 177.5591 169.4409 -6.4795 -178.8518 5.7176 5.3428 -170.0878 -3.7042 179.9169 172.1746 -4.2044 -178.2071 3.0102 5.8826 -172.9001 6.2075 -177.5241 -175.3306 0.9379 -0.0409 178.5481 -175.8742 2.7148 -0.3074 -179.5545 179.0108 -0.2363 -0.59 -179.3132 174.8663 -3.8569 -176.9206 0.7589 1.7886 179.4682 0.1623 179.4109 -178.4326 0.8161 -3.0353 179.279 175.6922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:14,20,19,21,16,15,17,22,11,13,12,6,8,4,7,10,9,5,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s6;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.049995 0.000000 3.276507 4.887485 0.000000 4.480241 5.065270 1.416510 0.000000 2.378324 6.196690 1.418564 2.412616 0.000000 4.915799 6.431328 2.452205 1.405708 2.769997 0.000000 3.140608 7.368728 2.483161 2.820208 1.408042 2.418094 0.000000 4.390145 7.469778 2.864659 2.451614 2.427057 1.401361 1.406390 0.000000 3.597878 3.713057 1.440913 2.464457 2.526807 3.758993 3.820378 4.304991 0.000000 4.942556 2.420096 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0.52266 0.24024 0.52261 0.23867 0.52802 0.23072 0.52158 0.24662 0.52152 0.24575 0.52176 0.25107 0.51977 0.26267 0.50136 0.15892 0.49098 0.14499 1.1488 1.7486 -1.2375 2.4307 -100.6782 -105.5232 -136.7072 6.1187 0.8228 -3.6690 13.6247 8.7796 -22.4043 6.1187 0.8228 -3.6690 112.9260 53.6399 -0.8935 -18.7249 17.8884 -0.1681 5.0640 -7.2471 -0.5518 4.4934 -5038.9773 -1984.7094 -215.4518 42.3052 -4.5948 0.0642 22.0916 1.6246 10.3809 -1425.3053 -1231.1219 -457.1232 -7.5330 4.3347 -6.5370 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:14,20,19,21,16,15,17,22,11,13,12,6,8,4,7,10,9,5,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s6;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.287943 0.000000 3.467378 4.925117 0.000000 4.797924 5.094338 1.460564 0.000000 2.473888 6.217419 1.424607 2.478824 0.000000 5.270428 6.472799 2.516098 1.424500 2.889669 0.000000 3.252233 7.394194 2.473139 2.844979 1.437443 2.492015 0.000000 4.635832 7.513206 2.889482 2.467892 2.516240 1.433827 1.457219 0.000000 3.737315 3.736380 1.478327 2.522244 2.555051 3.837533 3.845418 4.357607 0.000000 5.168269 2.411663 2.514999 2.885249 3.827817 4.308769 4.986731 5.190355 1.439989 0.000000 5.962328 4.162626 2.503308 1.452780 3.786256 2.492674 4.293221 3.799509 2.864697 2.448168 0.000000 1.491576 6.658085 2.575560 3.865767 1.515756 4.374617 2.527959 3.867729 3.077256 4.445853 5.021431 0.000000 6.119351 2.787556 2.886440 2.478501 4.294051 3.763877 5.146990 4.945176 2.499577 1.444349 1.377438 5.244209 0.000000 6.788435 7.049754 3.898170 2.540153 4.407389 1.521894 3.900561 2.579473 5.056167 5.194469 2.893316 5.880019 4.268912 0.000000 3.254367 8.694461 3.791356 4.285244 2.500154 3.798249 1.440633 2.492177 5.035353 6.289077 5.733687 2.898861 6.560748 5.067567 0.000000 5.633389 8.896329 4.327569 3.808911 3.810940 2.526204 2.484982 1.441990 5.791753 6.605955 5.018198 5.001876 6.258409 3.016192 2.824343 0.000000 3.144009 4.228580 2.553049 3.834806 3.060488 5.030110 4.446555 5.276611 1.431370 2.463536 4.277956 2.958563 3.784487 6.349585 5.355755 6.661059 0.000000 5.900112 1.409242 3.823063 4.312955 5.016563 5.735162 6.280404 6.591323 2.477628 1.430168 3.747088 5.348857 2.494126 6.574662 7.507788 8.013327 2.820797 0.000000 4.562125 9.865013 4.942052 5.138658 3.780627 4.302574 2.472906 2.869479 6.279913 7.456231 6.561946 4.285246 7.553772 5.275231 1.392584 2.446569 6.691245 8.737203 0.000000 5.614470 9.954961 5.159501 4.943928 4.298461 3.798358 2.861191 2.476748 6.601262 7.592959 6.256918 5.174280 7.421713 4.406438 2.444783 1.392719 7.260304 8.961060 1.431079 0.000000 4.257898 3.739474 3.833700 4.973137 4.452555 6.268366 5.848554 6.638036 2.465496 2.833177 5.103834 4.206393 4.270553 7.488725 6.738528 8.035990 1.404346 2.428941 8.083455 8.662888 0.000000 5.542989 2.463693 4.347901 5.184980 5.280331 6.583884 6.652749 7.220575 2.870015 2.472209 4.909851 5.263770 3.784099 7.605319 7.712105 8.650528 2.458098 1.404057 9.022870 9.443520 1.418204 0.000000 6.939048 4.782523 3.490077 2.199117 4.660365 2.707459 4.923178 4.134247 3.956867 3.433959 1.092917 5.973418 2.132526 2.483258 6.339696 5.137587 5.365775 4.618103 6.992676 6.472551 6.158342 5.866123 0.000000 2.137676 5.959958 2.685450 4.045770 2.161277 4.831522 3.412449 4.602301 2.708136 3.947344 4.951194 1.105982 4.905509 6.287284 3.957909 5.846073 2.454818 4.662664 5.333121 6.148974 3.512049 4.496073 5.962791 0.000000 2.128237 7.541798 3.368127 4.461749 2.148121 4.724436 2.647971 4.006877 4.048637 5.343780 5.674486 1.108100 6.017989 6.172237 2.617453 4.937529 4.022176 6.282076 3.895625 4.903747 5.215855 6.237440 6.540496 1.793824 0.000000 7.165575 2.402566 3.978344 3.474936 5.381723 4.648881 6.212049 5.918133 3.476393 2.185632 2.157763 6.292149 1.093145 4.890958 7.633540 7.172911 4.642145 2.700235 8.594198 8.389798 4.879338 4.098469 2.473646 5.877704 7.053356 0.000000 7.255084 8.143407 4.708325 3.473143 4.958908 2.194779 4.151883 2.705266 5.978025 6.237332 3.984373 6.402231 5.361474 1.098349 5.082774 2.569151 7.204530 7.632817 4.993514 3.896391 8.409724 8.616801 3.558819 6.939925 6.563121 5.986298 0.000000 7.319630 6.897939 4.246877 2.865896 4.858570 2.179631 4.498025 3.295606 5.291066 5.235647 2.867294 6.244823 4.161404 1.106508 5.691760 3.776189 6.663823 6.569533 5.951238 5.120016 7.724813 7.700526 2.259534 6.509235 6.476968 4.637219 1.771072 0.000000 7.234167 6.831066 4.239988 2.845738 4.951567 2.183832 4.584235 3.328360 5.203647 5.169673 2.852531 6.456292 4.145998 1.105956 5.790868 3.779695 6.490255 6.467678 6.030347 5.158031 7.529403 7.543158 2.274226 6.822240 6.892829 4.641493 1.774852 1.780022 0.000000 2.572176 8.867087 4.125143 4.919128 2.716405 4.676465 2.189586 3.480004 5.147759 6.506205 6.342937 2.520708 6.995793 6.037034 1.093481 3.916180 5.182620 7.595037 2.151672 3.433775 6.498305 7.604695 7.066172 3.599791 2.131348 8.083469 6.132697 6.625947 6.724890 0.000000 6.655204 9.236022 4.990850 4.185442 4.706574 2.775245 3.480921 2.199385 6.424668 7.061289 5.175673 5.990105 6.505302 2.669109 3.917004 1.093029 7.415458 8.482822 3.429207 2.141627 8.752740 9.245005 5.064038 6.770737 5.964280 7.315970 1.882481 3.427071 3.360006 5.008400 0.000000 2.158958 5.317764 2.791022 4.191916 2.785208 5.172836 4.082603 5.123450 2.191873 3.455310 4.928073 2.390302 4.666811 6.599506 4.747771 6.413838 1.094430 3.911004 6.093212 6.822288 2.161417 3.440214 6.000432 2.160705 3.465485 5.600844 7.336259 7.030857 6.810324 4.419638 7.267650 0.000000 4.993960 10.832494 5.911315 6.206967 4.660882 5.398119 3.465094 3.964866 7.185890 8.422326 7.639179 4.908628 8.596371 6.343440 2.162359 3.434504 7.458395 9.659669 1.095600 2.192549 8.824309 9.849046 8.087006 5.973267 4.393630 9.647967 5.997692 7.011685 7.092569 2.481217 4.324483 6.757049 0.000000 6.620489 10.976826 6.230439 5.921864 5.393968 4.684276 3.956781 3.467210 7.677365 8.635283 7.173990 6.237152 8.391219 5.041324 3.433647 2.160701 8.345143 10.015107 2.193068 1.095638 9.746602 10.522082 7.283848 7.222443 5.907850 9.325380 4.333957 5.737583 5.755609 4.333029 2.462865 7.891892 2.521230 0.000000 4.378216 4.629492 4.716390 5.944929 5.116856 7.180009 6.491917 7.413088 3.454539 3.927544 6.168771 4.620140 5.362237 8.457758 7.213074 8.770076 2.166154 3.418745 8.569661 9.275794 1.095442 2.174854 7.228614 3.948257 5.587986 5.952244 9.338778 8.742815 8.507182 6.825112 9.547133 2.481053 9.213946 10.350905 0.000000 6.436484 2.728447 5.445485 6.254393 6.354145 7.660628 7.737309 8.317642 3.967665 3.468613 5.881585 6.242222 4.669618 8.637560 8.765732 9.746736 3.450906 2.179731 10.088888 10.534435 2.189733 1.097756 6.783078 5.423228 7.195117 4.797211 9.664606 8.699241 8.530167 8.608283 10.333170 4.342055 10.892959 11.613557 2.510403 0.000000 0.992677 7.810230 4.312207 5.680958 3.322265 6.176293 4.079413 5.506528 4.434355 5.825507 6.803335 2.035519 6.868128 7.697125 3.886206 6.450503 3.655818 6.414427 5.138821 6.311337 4.562396 5.898256 7.800710 2.413252 2.358683 7.885453 8.153164 8.176398 8.182648 3.015335 7.499486 2.672307 5.415416 7.279825 4.490788 6.696209 0.000000 7.818921 0.988858 5.751460 6.030600 6.986070 7.422714 8.222195 8.421250 4.457819 3.253355 5.142617 7.290352 3.769867 8.028755 9.478352 9.817592 4.695756 1.985282 10.688678 10.841938 3.923960 2.519192 5.761111 6.525759 8.191758 3.358975 9.120929 7.886540 7.789258 9.575989 10.185509 5.767152 11.628338 11.876202 4.641964 2.358896 8.263839 0.000000 0.5427399 0.2018970 0.1494136 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= 244 244 244 244 245 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11973 LenP2D= 38855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.05D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -920.580788663646 -920.705305326391 -0.124516662745 -920.895482549172 -0.190177222781 -920.910022273705 -0.014539724533 -920.918839385124 -0.008817111418 -920.921418664659 -0.002579279535 -920.921461637849 -0.000042973190 -920.921472631912 -0.000010994063 -920.921473880757 -0.000001248844 -920.921324225287 0.000149655470 -920.921324271691 -0.000000046404 -920.921324309737 -0.000000038046 -920.921324720826 -0.000000411089 -920.921324750751 -0.000000029925 -920.921324751460 -0.000000000710 -920.921324751515 -0.000000000055 -920.921324751529 -0.000000000013 -920.921324751568 -0.000000000039 -920.921324752 18 9.180747398434e+02 -5.533222805445e+03 2.000358254975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51974838e-01 6.87934913e-01 -4.86860045e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013451524 0.000876784 0.028915055 -0.001196874 -0.035332316 0.002932285 -0.015352135 0.023517155 -0.000337183 -0.025101056 -0.007041398 0.001069218 0.016429408 0.022514891 -0.007871194 -0.003925233 -0.020056694 0.005581843 0.011857071 0.012802967 -0.001491123 -0.000425945 -0.020119927 0.001284855 0.005348342 0.020841711 -0.001986567 0.008797269 0.003412546 -0.002428683 0.047365593 -0.018316286 -0.000825361 -0.016484996 0.000914769 -0.037917384 -0.023845740 -0.037764330 0.002109606 0.002547250 -0.006036366 0.008983097 -0.036243152 0.012703898 0.003410890 -0.033670864 0.002499547 -0.002537420 0.018177220 0.014805565 0.011522072 0.007954267 0.025700629 -0.002107626 0.008878203 0.021410377 -0.001285224 -0.003983235 -0.025949333 0.000764894 -0.005345457 0.000896633 -0.000728370 0.010562438 0.001826145 -0.002944791 -0.006926097 -0.002578460 0.000660378 0.022071603 -0.005546667 0.003326135 -0.021644713 -0.006372173 -0.004088546 0.006393107 0.000846788 -0.000017339 -0.009261295 0.004140594 -0.002870790 0.000057495 -0.006931940 -0.005239828 0.009097685 -0.003134288 -0.001510531 0.010112734 0.003654222 -0.000393947 0.004564327 -0.006990336 0.001083300 -0.016261381 -0.000263890 -0.000207924 -0.003866040 0.005176585 -0.000215751 -0.006129856 -0.002871173 0.000185992 0.000563711 0.005577086 -0.000263196 0.009281276 -0.000595958 0.000082733 0.002114784 0.019259444 0.005438470 0.014038762 0.002523197 -0.000082047 0.047365593 0.013522425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.973072642878 -920.973077402924 -0.000004760046 -920.973077382765 0.000000020159 -920.973077406467 -0.000000023702 -920.973077407637 -0.000000001170 -920.973077407850 -0.000000000213 -920.973077407858 -0.000000000008 -920.973077407878 -0.000000000020 -920.973077408 8 9.163190862872e+02 -5.475654260666e+03 1.972680296071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795622 -18.763822 -9.968128 -9.945496 -9.918327 -9.917052 -9.916464 -9.913839 -9.912883 -9.912728 -9.911766 -9.910837 -9.908548 -9.906318 -9.903098 -9.902339 -9.901856 -9.898857 -9.898549 -9.898421 -9.891902 -9.891800 -0.972999 -0.924340 -0.802697 -0.781664 -0.752448 -0.729033 -0.719607 -0.686065 -0.674168 -0.654382 -0.649153 -0.645282 -0.591114 -0.579400 -0.566377 -0.548622 -0.543345 -0.508622 -0.494452 -0.478174 -0.467651 -0.456893 -0.446800 -0.433152 -0.424306 -0.414814 -0.403137 -0.393411 -0.391185 -0.379090 -0.373872 -0.368615 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15.954221 15.952845 15.953784 15.953959 15.955235 15.953301 2.576280 2.541612 1.481791 1.513582 1.520544 1.555458 1.530816 1.670527 1.626213 1.622151 1.656687 1.580058 1.574910 1.515977 1.578670 1.603710 1.524315 1.433099 1.505675 1.555966 1.192402 1.483409 1.437496 1.419165 1.244923 1.436397 1.236491 1.374743 1.254004 0.941707 1.378705 1.489476 1.249937 1.342029 1.447746 1.353378 1.407538 1.131277 1.373462 1.661812 1.439769 1.388284 1.669341 1.715080 1.527531 1.487351 1.731103 1.192899 1.174483 1.643567 1.280691 1.791047 1.436548 1.338248 1.399573 1.485038 1.467824 1.523461 1.555301 1.520867 1.494034 1.453011 1.700998 1.207491 1.562698 1.713112 1.221913 1.570204 1.264320 1.327542 1.397725 1.299737 1.175049 1.135374 1.457822 1.555371 1.411407 1.387992 1.380702 1.258905 1.476676 1.475086 1.349639 1.431291 1.736997 1.202162 1.208714 1.152164 1.463004 1.469631 1.661843 1.504891 1.517422 1.626025 1.403429 1.222345 1.388913 1.529424 1.501548 1.517609 1.533821 2.077243 1.718849 1.536916 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57.407075 57.398645 57.405324 57.407377 57.399368 57.401639 57.408078 57.404660 57.402491 57.387511 57.397795 57.381839 57.399864 57.385940 105.850607 105.845371 9.163190862872D+02 PT8079.600S Sat Sep 9 10:31:18 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.392386 -0.419745 0.074504 0.402301 0.223981 -0.080301 0.239463 0.354594 0.244585 0.255523 -0.463128 -0.752722 -0.526606 -0.840586 -0.361363 -0.441181 -0.301077 0.152383 -0.308702 -0.283137 -0.325265 -0.486176 0.246129 0.247660 0.222013 0.270483 0.238965 0.243934 0.235756 0.237090 0.238727 0.241263 0.231801 0.232736 0.227173 0.217559 0.339720 0.364034 0.00000 -9.91705 -9.91646 -9.91384 -9.91288 -9.91273 -9.91177 -9.91084 -9.90855 -9.90632 -9.90310 -9.90234 -9.90186 -9.89886 -9.89855 -9.89842 -9.89190 -9.89180 -0.97300 -0.92434 -0.80270 -0.78166 -0.75245 -0.72903 -0.71961 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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 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0.87644 0.92371 0.26386 0.16536 0.21956 1.17436 0.81396 0.75219 0.56620 0.91940 0.94211 0.75633 0.01114 0.19274 0.25303 1.17436 0.81397 0.75130 0.54804 0.91143 0.94128 0.76401 0.07797 0.20962 0.24808 1.17434 0.81395 0.74842 0.57662 0.93817 0.91462 0.77510 0.09308 0.16351 0.22064 1.17443 0.81381 0.76948 0.36753 0.87061 0.84816 0.81208 -0.01970 0.04551 0.19857 1.17440 0.81409 0.75285 0.54370 0.93295 0.91778 0.75674 0.07824 0.05707 0.24447 1.17440 0.81411 0.75326 0.53728 0.93796 0.91066 0.75843 0.14393 -0.01042 0.24613 1.17440 0.81411 0.75300 0.52736 0.92108 0.92047 0.76608 -0.01216 0.13709 0.24175 1.17431 0.81412 0.74219 0.55638 0.92753 0.89824 0.81362 0.17375 0.06619 0.26937 0.51928 0.22925 0.51508 0.22977 0.51662 0.25274 0.51296 0.21433 0.51618 0.24802 0.50766 0.25405 0.50812 0.25228 0.51704 0.21017 0.51956 0.25362 0.50928 0.16526 0.51640 0.25697 0.51644 0.25698 0.51641 0.25829 0.51343 0.26719 0.48947 0.16920 0.48366 0.15610 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.452711 -0.443168 0.119113 0.326790 0.120535 -0.016601 0.211620 0.307655 0.173764 0.190770 -0.413842 -0.642754 -0.458623 -0.833394 -0.381464 -0.440066 -0.418443 0.119534 -0.272300 -0.265744 -0.243173 -0.435689 0.251464 0.255147 0.230642 0.272713 0.235796 0.238297 0.239594 0.272790 0.226818 0.325459 0.226626 0.226588 0.225300 0.219374 0.341338 0.360246 0.00000 4.81944639e-01 4.18742130e-01 -5.02820545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2250 1.0643 -1.2780 2.0656 -100.0694 -108.4719 -135.2721 5.6256 1.4739 -5.8948 14.5350 6.1326 -20.6676 5.6256 1.4739 -5.8948 123.3516 33.1015 -4.8129 -15.4375 10.2786 13.9413 5.3790 -3.4744 -15.4141 10.1523 -5035.7172 -2122.2160 -228.7849 5.5553 -6.8629 6.1559 -55.4619 23.6723 -13.7940 -1456.5889 -1250.9955 -478.1635 -6.1636 33.0129 -2.8959 0 -920.9730774 4.411E-9 3.581E-6 10.8064521,4.5594009,-15.365853,4.1824773,1.0958054,-4.3826728 C01 [X(C20H16O2)] 0.4819446 0.4187421 -0.5028205 @ 0.000000560 0.000002123 0.000009667 -0.000001045 0.000000872 0.000008822 -0.000001441 -0.000003201 0.000001188 0.000002464 0.000003805 -0.000004259 -0.000002054 0.000001271 0.000001916 -0.000006359 0.000002604 0.000000038 0.000002723 0.000003630 0.000000095 -0.000000439 -0.000003242 -0.000004318 0.000002857 -0.000002354 0.000004012 -0.000001627 0.000002194 -0.000000708 -0.000002574 -0.000002257 -0.000002643 0.000001100 -0.000003804 -0.000001777 0.000000132 -0.000000915 -0.000000623 -0.000006972 -0.000000002 -0.000008175 0.000003347 -0.000000410 -0.000001471 -0.000000183 0.000002389 -0.000005947 -0.000001854 -0.000000316 0.000004483 0.000001514 -0.000004752 0.000000182 -0.000000995 0.000000538 -0.000003098 -0.000000762 0.000000583 -0.000003267 0.000002257 -0.000002373 0.000006693 -0.000001805 0.000000686 0.000008223 -0.000002278 -0.000000749 -0.000005150 0.000001281 0.000002791 0.000004974 0.000002193 0.000003244 0.000003810 -0.000000021 0.000000171 -0.000002029 0.000005750 -0.000001520 -0.000008512 0.000004847 0.000002165 -0.000008064 0.000001734 -0.000001605 -0.000006893 -0.000000457 0.000000810 0.000001525 -0.000002789 0.000002627 -0.000007930 0.000000445 -0.000000901 0.000004820 0.000000797 0.000000963 -0.000000929 -0.000000249 0.000000082 -0.000006559 -0.000000163 -0.000001913 0.000008308 -0.000000028 -0.000001929 0.000007777 0.000001129 -0.000001021 0.000005924 -0.000001036 -0.000000287 -0.000000105 272.21279999999985 AuxInfo=1/0/N:14,20,19,21,16,15,17,22,11,13,12,6,8,4,7,10,9,5,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s6;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000167752 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:14,20,19,21,16,15,17,22,11,13,12,6,8,4,7,10,9,5,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s6;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1049.inp" -scrdir="/scratch/" chk=000167752-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 000167752 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000019 0.000006 0.002519 0.000656 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.596529e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1665.6818305593 252 592 252 76 76 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 38 38 38 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 0 272.21279999999985 AuxInfo=1/0/N:14,20,19,21,16,15,17,22,11,13,12,6,8,4,7,10,9,5,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s6;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.287942 0.000000 3.467377 4.925116 0.000000 4.797924 5.094338 1.460564 0.000000 2.473888 6.217418 1.424606 2.478823 0.000000 5.270428 6.472799 2.516099 1.424501 2.889669 0.000000 3.252234 7.394194 2.473139 2.844979 1.437444 2.492014 0.000000 4.635832 7.513205 2.889482 2.467891 2.516240 1.433827 1.457219 0.000000 3.737315 3.736380 1.478326 2.522243 2.555050 3.837533 3.845418 4.357606 0.000000 5.168268 2.411663 2.514999 2.885249 3.827816 4.308769 4.986731 5.190355 1.439989 0.000000 5.962327 4.162625 2.503308 1.452781 3.786256 2.492675 4.293221 3.799509 2.864697 2.448167 0.000000 1.491576 6.658085 2.575559 3.865767 1.515755 4.374616 2.527959 3.867728 3.077255 4.445853 5.021430 0.000000 6.119351 2.787556 2.886440 2.478501 4.294050 3.763877 5.146990 4.945175 2.499578 1.444350 1.377438 5.244208 0.000000 6.788434 7.049753 3.898170 2.540153 4.407389 1.521893 3.900560 2.579472 5.056166 5.194469 2.893316 5.880018 4.268912 0.000000 3.254368 8.694461 3.791357 4.285244 2.500155 3.798249 1.440633 2.492177 5.035353 6.289077 5.733687 2.898860 6.560748 5.067567 0.000000 5.633389 8.896329 4.327570 3.808911 3.810940 2.526204 2.484982 1.441991 5.791753 6.605955 5.018199 5.001876 6.258409 3.016192 2.824343 0.000000 3.144009 4.228580 2.553048 3.834806 3.060487 5.030110 4.446556 5.276610 1.431370 2.463535 4.277955 2.958564 3.784487 6.349584 5.355755 6.661059 0.000000 5.900111 1.409242 3.823063 4.312954 5.016562 5.735162 6.280404 6.591322 2.477628 1.430168 3.747087 5.348857 2.494127 6.574662 7.507788 8.013327 2.820797 0.000000 4.562126 9.865013 4.942053 5.138659 3.780627 4.302574 2.472906 2.869480 6.279913 7.456231 6.561947 4.285246 7.553772 5.275231 1.392584 2.446569 6.691245 8.737203 0.000000 5.614470 9.954961 5.159501 4.943928 4.298462 3.798358 2.861191 2.476749 6.601262 7.592959 6.256919 5.174280 7.421713 4.406438 2.444783 1.392719 7.260304 8.961060 1.431079 0.000000 4.257897 3.739475 3.833700 4.973137 4.452555 6.268367 5.848555 6.638036 2.465497 2.833177 5.103834 4.206394 4.270554 7.488725 6.738528 8.035991 1.404347 2.428941 8.083456 8.662889 0.000000 5.542989 2.463694 4.347901 5.184980 5.280331 6.583884 6.652749 7.220574 2.870016 2.472209 4.909851 5.263770 3.784100 7.605318 7.712105 8.650529 2.458098 1.404057 9.022870 9.443520 1.418204 0.000000 6.939048 4.782523 3.490078 2.199118 4.660365 2.707460 4.923178 4.134247 3.956867 3.433959 1.092918 5.973418 2.132526 2.483258 6.339697 5.137588 5.365775 4.618103 6.992677 6.472552 6.158342 5.866124 0.000000 2.137675 5.959959 2.685449 4.045769 2.161276 4.831522 3.412449 4.602300 2.708136 3.947344 4.951194 1.105982 4.905509 6.287283 3.957909 5.846073 2.454819 4.662664 5.333121 6.148974 3.512049 4.496073 5.962791 0.000000 2.128237 7.541798 3.368127 4.461749 2.148122 4.724436 2.647972 4.006877 4.048637 5.343779 5.674486 1.108100 6.017989 6.172237 2.617453 4.937529 4.022176 6.282076 3.895627 4.903747 5.215855 6.237440 6.540497 1.793823 0.000000 7.165574 2.402566 3.978343 3.474936 5.381722 4.648881 6.212049 5.918132 3.476392 2.185632 2.157762 6.292148 1.093144 4.890958 7.633540 7.172911 4.642144 2.700235 8.594198 8.389798 4.879338 4.098469 2.473646 5.877703 7.053355 0.000000 7.255084 8.143406 4.708325 3.473143 4.958908 2.194779 4.151883 2.705267 5.978025 6.237332 3.984374 6.402231 5.361473 1.098349 5.082774 2.569151 7.204530 7.632817 4.993514 3.896392 8.409725 8.616801 3.558819 6.939924 6.563122 5.986298 0.000000 7.319630 6.897938 4.246878 2.865896 4.858570 2.179631 4.498025 3.295606 5.291066 5.235648 2.867295 6.244823 4.161404 1.106508 5.691760 3.776190 6.663823 6.569533 5.951238 5.120017 7.724814 7.700526 2.259534 6.509235 6.476968 4.637219 1.771071 0.000000 7.234167 6.831066 4.239988 2.845738 4.951566 2.183832 4.584235 3.328360 5.203646 5.169673 2.852532 6.456291 4.145998 1.105956 5.790868 3.779695 6.490254 6.467678 6.030348 5.158031 7.529404 7.543158 2.274226 6.822239 6.892829 4.641492 1.774851 1.780021 0.000000 2.572176 8.867087 4.125143 4.919128 2.716405 4.676464 2.189586 3.480004 5.147759 6.506205 6.342937 2.520708 6.995792 6.037034 1.093481 3.916180 5.182620 7.595037 2.151672 3.433775 6.498305 7.604695 7.066173 3.599791 2.131348 8.083468 6.132697 6.625947 6.724890 0.000000 6.655204 9.236022 4.990851 4.185442 4.706574 2.775244 3.480921 2.199385 6.424667 7.061289 5.175674 5.990104 6.505302 2.669109 3.917003 1.093029 7.415458 8.482822 3.429207 2.141628 8.752740 9.245005 5.064038 6.770736 5.964280 7.315969 1.882481 3.427071 3.360006 5.008400 0.000000 2.158957 5.317765 2.791022 4.191916 2.785208 5.172836 4.082604 5.123450 2.191874 3.455310 4.928073 2.390301 4.666812 6.599506 4.747772 6.413838 1.094431 3.911004 6.093212 6.822288 2.161418 3.440214 6.000432 2.160705 3.465484 5.600844 7.336260 7.030857 6.810324 4.419637 7.267650 0.000000 4.993961 10.832494 5.911316 6.206967 4.660883 5.398119 3.465094 3.964866 7.185890 8.422327 7.639179 4.908628 8.596372 6.343440 2.162359 3.434504 7.458396 9.659669 1.095600 2.192549 8.824310 9.849046 8.087007 5.973267 4.393631 9.647967 5.997693 7.011685 7.092569 2.481217 4.324483 6.757049 0.000000 6.620489 10.976825 6.230439 5.921864 5.393968 4.684276 3.956781 3.467211 7.677365 8.635283 7.173991 6.237152 8.391218 5.041325 3.433647 2.160701 8.345143 10.015107 2.193067 1.095637 9.746602 10.522082 7.283848 7.222442 5.907851 9.325380 4.333958 5.737583 5.755609 4.333029 2.462865 7.891892 2.521230 0.000000 4.378216 4.629493 4.716390 5.944929 5.116856 7.180009 6.491918 7.413088 3.454539 3.927543 6.168770 4.620141 5.362237 8.457758 7.213074 8.770077 2.166154 3.418744 8.569662 9.275795 1.095441 2.174854 7.228614 3.948258 5.587986 5.952244 9.338778 8.742815 8.507182 6.825112 9.547133 2.481053 9.213947 10.350906 0.000000 6.436483 2.728447 5.445484 6.254393 6.354144 7.660627 7.737309 8.317641 3.967665 3.468612 5.881584 6.242222 4.669618 8.637559 8.765732 9.746736 3.450905 2.179731 10.088888 10.534435 2.189732 1.097756 6.783078 5.423228 7.195116 4.797210 9.664606 8.699240 8.530167 8.608283 10.333170 4.342055 10.892959 11.613557 2.510403 0.000000 0.992677 7.810230 4.312206 5.680958 3.322266 6.176293 4.079413 5.506528 4.434355 5.825506 6.803335 2.035520 6.868128 7.697125 3.886207 6.450503 3.655818 6.414426 5.138822 6.311337 4.562395 5.898256 7.800710 2.413252 2.358684 7.885452 8.153164 8.176399 8.182648 3.015336 7.499486 2.672306 5.415417 7.279825 4.490788 6.696209 0.000000 7.818921 0.988859 5.751460 6.030600 6.986070 7.422715 8.222196 8.421249 4.457819 3.253356 5.142617 7.290352 3.769868 8.028755 9.478352 9.817593 4.695756 1.985283 10.688678 10.841938 3.923960 2.519192 5.761111 6.525759 8.191758 3.358976 9.120929 7.886540 7.789259 9.575989 10.185509 5.767153 11.628339 11.876202 4.641964 2.358896 8.263838 0.000000 C20H16O2 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 0 272.21279999999985 AuxInfo=1/0/N:14,20,19,21,16,15,17,22,11,13,12,6,8,4,7,10,9,5,18,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s10s11;s6;s7;s8;s9;s2s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s14;s14;s14;s15;s16;s17;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5427399 0.2018970 0.1494136 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= 13530 NPrTT= 69888 LenC2= 11973 LenP2D= 38855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.05D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -920.669607011225 -920.780544278108 -0.110937266883 -920.946047957003 -0.165503678894 -920.962699822834 -0.016651865832 -920.970326960328 -0.007627137494 -920.972937391475 -0.002610431147 -920.973014160930 -0.000076769454 -920.973038651409 -0.000024490479 -920.973041504010 -0.000002852601 -920.973076602143 -0.000035098134 -920.973076763730 -0.000000161587 -920.973076789775 -0.000000026045 -920.973076967936 -0.000000178161 -920.973076978650 -0.000000010713 -920.973076979457 -0.000000000808 -920.973076979527 -0.000000000070 -920.973076979552 -0.000000000025 -920.973076979588 -0.000000000036 -920.973076980 18 9.163190873660e+02 -5.475654306684e+03 1.972680311779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227691. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.60D+03 2.20D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.26D+02 2.31D+00. 114 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.61D+00 8.91D-02. 114 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.85D-04 1.88D-03. 83 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.31D-07 2.18D-05. 17 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.86D-11 4.14D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 7.00D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.469 -6.476 257.708 -1.996 -1.224 99.096 889.311 -15.502 584.760 -12.510 -6.203 164.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3989.800S Sat Sep 9 10:48:04 2017 -18.79562 -18.76382 -9.96813 -9.94550 -9.91833 -9.91705 -9.91646 -9.91384 -9.91288 -9.91273 -9.91177 -9.91084 -9.90855 -9.90632 -9.90310 -9.90234 -9.90186 -9.89886 -9.89855 -9.89842 -9.89190 -9.89180 -0.97300 -0.92434 -0.80270 -0.78166 -0.75245 -0.72903 -0.71961 -0.68607 -0.67417 -0.65438 -0.64915 -0.64528 -0.59111 -0.57940 -0.56638 -0.54862 -0.54335 -0.50862 -0.49445 -0.47817 -0.46765 -0.45689 -0.44680 -0.43315 -0.42431 -0.41481 -0.40314 -0.39341 -0.39119 -0.37909 -0.37387 -0.36862 -0.36285 -0.36085 -0.35411 -0.34579 -0.34261 -0.33330 -0.32934 -0.32168 -0.31635 -0.31107 -0.29725 -0.29177 -0.28547 -0.27797 -0.27176 -0.26164 -0.24757 -0.23064 -0.21948 -0.21727 -0.18775 -0.17157 -0.08740 -0.05899 -0.03433 -0.01767 -0.00318 0.01282 0.03021 0.05148 0.06583 0.08647 0.09627 0.09998 0.11093 0.11879 0.12015 0.12611 0.13196 0.14166 0.14267 0.14583 0.15146 0.15593 0.16091 0.17161 0.17444 0.18084 0.19004 0.19516 0.20072 0.20795 0.21423 0.22163 0.23141 0.23283 0.23717 0.24656 0.24853 0.25031 0.25864 0.26769 0.27279 0.28199 0.28655 0.29372 0.29896 0.30327 0.30793 0.31097 0.31981 0.32446 0.33309 0.33693 0.34524 0.34794 0.35345 0.35737 0.36231 0.36706 0.36851 0.37870 0.38221 0.38591 0.38658 0.39007 0.39597 0.40132 0.40588 0.40956 0.41290 0.41801 0.42288 0.42952 0.43332 0.43887 0.44337 0.44881 0.45531 0.46517 0.48076 0.49104 0.49306 0.50642 0.51474 0.51664 0.53227 0.53835 0.54982 0.56161 0.56847 0.57564 0.59119 0.59759 0.61173 0.62006 0.63255 0.63975 0.64942 0.65170 0.66103 0.67616 0.68400 0.69765 0.70902 0.71455 0.72360 0.73243 0.74287 0.79172 0.81301 0.82902 0.83663 0.85920 0.87301 0.87779 0.88652 0.91664 0.92747 0.93467 0.95067 0.96514 0.97461 0.98375 0.99048 0.99636 1.00213 1.01024 1.04682 1.05814 1.08318 1.09318 1.09422 1.11575 1.12495 1.14630 1.15899 1.16662 1.18044 1.19434 1.21755 1.22185 1.24591 1.25234 1.27411 1.28479 1.31412 1.32491 1.35050 1.38054 1.41160 1.47284 1.48121 1.49704 1.71108 1.75502 22.26873 22.44090 22.49716 22.54185 22.57047 22.57465 22.59844 22.61887 22.63095 22.64719 22.65622 22.68595 22.70705 22.71633 22.75262 22.78104 22.78383 22.80000 22.81464 22.84986 41.48564 41.51931 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.452709 -0.443170 0.119091 0.326768 0.120557 -0.016572 0.211609 0.307622 0.173837 0.190751 -0.413837 -0.642777 -0.458621 -0.833402 -0.381458 -0.440048 -0.418463 0.119554 -0.272298 -0.265751 -0.243175 -0.435700 0.251464 0.255147 0.230650 0.272713 0.235797 0.238297 0.239592 0.272788 0.226816 0.325458 0.226626 0.226592 0.225298 0.219374 0.341339 0.360244 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.111371 -0.082926 0.119091 0.326768 0.120557 -0.016572 0.211609 0.307622 0.173837 0.190751 -0.162373 -0.156980 -0.185908 -0.119717 -0.108670 -0.213232 -0.093005 0.119554 -0.045673 -0.039159 -0.017877 -0.216326 0.00000 -4.83473809e-01 4.17878772e-01 5.02111316e-01 4.18468685e+02 -6.47624426e+00 2.57707671e+02 -1.99644497e+00 -1.22352559e+00 9.90955793e+01 -7.2763 -0.0002 0.0004 0.0009 1.5459 8.0494 43.4163 60.8362 83.4833 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3793 60.8328 83.4819 103.0424 135.9154 138.8839 144.4555 163.1867 203.9963 245.3338 254.3692 268.2888 292.3122 308.4412 319.8977 346.6028 351.4546 367.0806 399.1761 410.9508 427.0260 475.3967 487.3311 491.8985 506.7643 525.1334 547.4760 572.9152 581.8308 591.3933 617.6261 641.4994 662.4167 696.8728 711.5199 755.2847 765.6936 770.0453 791.8609 806.4689 823.4327 844.1820 846.1582 886.0860 896.3169 899.4139 927.5361 948.8270 956.7994 985.0822 989.8756 1003.1009 1020.1933 1036.5161 1039.1082 1053.4425 1063.4863 1076.6186 1093.0624 1132.9570 1172.9761 1180.6758 1182.4674 1192.3446 1211.6844 1215.1490 1244.3242 1254.4770 1269.5482 1296.8993 1324.9461 1347.5837 1371.0382 1383.6871 1397.7917 1399.9318 1403.6413 1423.0334 1434.3937 1438.3878 1457.1663 1472.3314 1480.5778 1497.3099 1503.9151 1509.8855 1552.0331 1564.7616 1571.2626 1611.0668 1616.4421 1629.5688 2971.5469 2982.3643 3026.6257 3050.6994 3114.1839 3120.1370 3127.2169 3128.6035 3143.5881 3151.9046 3156.4406 3161.3833 3170.2106 3180.2961 3534.5828 3587.5899 4.4782 3.4312 3.4139 2.5556 2.1923 6.3307 2.8810 3.4540 4.1925 5.3080 4.3077 6.5179 5.0944 1.1675 3.2719 3.0122 1.2020 3.3028 3.4982 4.5465 3.7007 5.3388 4.1341 4.3800 4.3033 4.5171 5.2245 5.0288 3.6023 4.5101 4.7635 5.5314 3.9073 3.8528 3.6422 3.4434 1.9221 1.7802 1.8212 4.4547 2.3346 4.6573 1.7076 3.1984 1.4600 2.8840 4.7420 3.6652 1.4019 1.3431 1.3115 1.4623 2.0761 1.7911 2.5771 2.0476 2.1030 2.8258 2.1114 1.6429 1.4546 1.1784 1.1724 1.2128 1.7537 1.1451 1.6188 2.0988 1.8678 2.2075 2.8090 4.0447 2.8217 4.4078 2.2931 1.7489 1.4070 2.6090 3.0587 3.6362 2.3262 1.5032 1.0489 1.4129 2.0758 1.8732 6.0355 5.8040 7.7323 6.6553 5.9664 6.3628 1.0586 1.0419 1.1039 1.0973 1.0880 1.0929 1.0857 1.0923 1.0893 1.0985 1.0859 1.0936 1.0983 1.0973 1.0662 1.0660 0.0050 0.0075 0.0140 0.0160 0.0239 0.0719 0.0354 0.0542 0.1028 0.1882 0.1642 0.2764 0.2565 0.0654 0.1973 0.2132 0.0875 0.2622 0.3284 0.4524 0.3976 0.7109 0.5785 0.6244 0.6511 0.7339 0.9226 0.9725 0.7185 0.9294 1.0706 1.3411 1.0102 1.1024 1.0864 1.1573 0.6640 0.6219 0.6728 1.7071 0.9326 1.9555 0.7203 1.4796 0.6911 1.3746 2.4037 1.9441 0.7561 0.7679 0.7571 0.8669 1.2731 1.1338 1.6394 1.3388 1.4014 1.9298 1.4863 1.2425 1.1791 0.9678 0.9658 1.0159 1.5170 0.9962 1.4767 1.9460 1.7737 2.1875 2.9053 4.3276 3.1251 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