Gaussian 09 GINC-KIMIK2108 CBGUSER 000157025 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 459.69261279999984 0 1 AuxInfo=1/0/N:23,16,22,21,28,29,19,25,20,15,26,27,18,24,17,30,1,3,4,5,6,13,14,10,11,12,8,9,7,2/E:(19,20,21)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,24.1,25.1,26.1,27.1,28.1/rA:41ClSFFFFOO1O1O1O1O1NNC3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;s2;s11s12;;s2;s10s13s15;s14s15;s15;s7s19;s18;s20s21;s16;s7;;s1s24;s3s24;s25s26;s25s27;s4s5s6s25;s16;s16;s13;s19;s21;s22;s23;s23;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10356.inp" -scrdir="/scratch/" chk=000157025.chk nprocshared=8 mem=21GB #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 000157025 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 35 32 19 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 4 5 6 7 7 10 11 12 13 13 14 15 15 15 16 16 16 18 19 19 20 21 21 22 23 23 23 24 24 25 25 25 26 27 28 29 26 8 9 13 16 27 30 30 30 20 24 17 14 14 17 33 18 17 18 19 23 31 32 21 20 34 22 22 35 36 37 38 39 26 27 28 29 30 28 29 40 41 1.7252 1.4494 1.45 1.7124 1.7766 1.3402 1.3661 1.366 1.365 1.3611 1.3848 1.2382 1.2534 1.2534 1.4433 1.0287 1.4229 1.4581 1.3949 1.395 1.5123 1.0942 1.0912 1.3947 1.3949 1.0875 1.395 1.3948 1.087 1.0866 1.0944 1.0948 1.0948 1.384 1.3847 1.3948 1.3948 1.4913 1.3949 1.3949 1.0877 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|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 8 8 8 9 9 13 20 2 2 17 11 11 12 17 17 18 2 2 2 23 23 31 10 10 13 14 14 15 15 15 20 7 7 19 18 18 22 20 20 21 16 16 16 37 37 38 7 7 26 28 28 29 1 1 24 3 3 24 25 25 26 25 25 27 4 4 4 5 5 6 2 2 2 2 2 2 7 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 9 13 16 13 16 16 24 17 33 33 12 18 18 18 19 19 23 31 32 31 32 32 13 15 15 15 21 21 20 34 34 19 22 22 22 35 35 21 36 36 37 38 39 38 39 39 26 27 27 29 30 30 24 28 28 24 29 29 26 40 40 27 41 41 5 6 25 6 25 25 120.9817 110.122 107.9556 108.646 107.4619 99.495 117.6921 125.6284 116.3781 117.4051 122.2631 118.8699 118.8669 121.5727 118.4297 119.9977 111.5103 107.7432 109.0274 110.2872 108.879 109.3603 121.6532 121.8043 116.5421 121.1017 118.8908 120.0076 119.9952 119.0466 120.9485 120.0221 119.9799 119.9981 119.9963 122.2764 117.7272 120.0051 120.2863 119.7086 110.3703 111.2209 111.2089 108.1024 108.0823 107.7271 120.4353 118.0237 121.5409 120.0018 120.0296 119.9685 121.7346 119.0342 119.2311 121.1016 119.6837 119.2147 120.006 119.6606 120.3334 120.0054 121.1038 118.8908 105.0977 105.5455 113.6378 105.5568 113.5996 112.6256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 16 16 8 8 8 9 9 9 13 13 13 24 24 20 20 2 2 33 33 11 11 12 12 18 18 19 19 17 17 19 19 17 17 18 18 2 2 2 31 31 31 32 32 32 14 14 15 15 15 15 34 34 7 7 19 19 18 18 35 35 7 7 27 27 7 7 26 26 29 29 30 30 28 28 30 30 28 28 28 29 29 29 1 1 24 24 3 3 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 24 24 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 28 28 28 28 29 29 29 29 17 33 17 33 17 33 23 31 32 23 31 32 23 31 32 19 22 26 27 10 15 10 15 15 21 15 21 10 13 10 13 14 21 14 21 20 34 20 34 37 38 39 37 38 39 37 38 39 22 35 22 35 7 22 7 22 21 36 21 36 20 36 20 36 1 28 1 28 3 29 3 29 26 40 26 40 27 41 27 41 4 5 6 4 5 6 25 40 25 40 25 41 25 41 53.2078 -135.8563 -172.1864 -1.2505 -60.0057 110.9302 65.1193 -173.7225 -55.1332 -66.8861 54.2721 172.8614 -179.992 -58.8338 59.7555 44.994 -135.0083 -119.9437 60.0076 0.2312 -179.9982 -170.6213 9.1494 179.9919 -0.0034 -0.0192 179.9855 -90.2218 90.0079 89.777 -89.9933 -0.0034 179.9918 179.9978 -0.0069 -179.9961 -1.1183 0.0027 178.8805 179.7159 -60.302 59.7669 60.0515 -179.9663 -59.8975 -59.9443 60.0378 -179.8933 -179.9948 -0.0231 0.0099 179.9816 179.9963 -0.0015 1.1403 -178.8575 -179.9934 0.0448 0.0044 -179.9574 -0.0086 179.9534 -179.9816 -0.0196 -0.0434 179.9347 -179.993 -0.0149 0.032 -179.9448 179.9828 0.006 -0.0124 179.9921 179.9933 -0.0022 0.0035 -179.9703 179.9978 0.024 179.9889 -59.913 60.0314 -0.0054 120.0927 -119.9628 179.9967 -0.0079 0.018 -179.9866 -179.9774 -0.003 -0.0002 179.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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 41 41 41 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= 22155 NPrTT= 114187 LenC2= 17005 LenP2D= 50950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.53D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00087 0.00187 0.00336 0.00451 0.00640 0.00812 0.01405 0.01449 0.01506 0.01598 0.01924 0.01932 0.02002 0.02034 0.02124 0.02147 0.02159 0.02163 0.02172 0.02187 0.02225 0.02252 0.02297 0.02426 0.02715 0.03082 0.03149 0.04330 0.04477 0.04645 0.05507 0.05990 0.07765 0.07806 0.08129 0.09761 0.10875 0.11435 0.11920 0.12365 0.12829 0.13355 0.14955 0.15405 0.15899 0.15951 0.16009 0.16031 0.16045 0.16164 0.17047 0.19501 0.20870 0.21513 0.21889 0.22321 0.22516 0.23146 0.23399 0.23650 0.23742 0.24203 0.24272 0.24718 0.24902 0.25027 0.25045 0.25411 0.25586 0.25905 0.26354 0.27245 0.28031 0.30195 0.31044 0.31653 0.34069 0.34153 0.34314 0.34326 0.34353 0.34598 0.35077 0.35104 0.35157 0.35220 0.35907 0.36392 0.37858 0.38841 0.39030 0.40461 0.42432 0.42558 0.42679 0.43083 0.43886 0.44121 0.45288 0.46030 0.46319 0.46645 0.47339 0.47743 0.48186 0.48709 0.49213 0.52633 0.52815 0.55070 0.58670 0.60581 0.67209 0.77154 0.79826 0.91626 RFO step: Lambda=-3.59373479D-08. 1 2 3 0.00207624 0.00000336 0.00000000 0.00000170 0.00000002 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 R42 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 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 3.40142 3.05024 3.06713 3.60310 3.68474 2.64372 2.66746 2.66813 2.68944 2.67196 2.64437 2.38696 2.43739 2.44206 2.61632 1.94378 2.79629 2.88312 2.67782 2.66782 2.87837 2.08170 2.08210 2.67081 2.66717 2.06776 2.66895 2.65087 2.06518 2.06491 2.09051 2.08436 2.08466 2.67499 2.67770 2.66984 2.67010 2.84464 2.65840 2.64238 2.06516 2.06553 2.09586 1.94543 1.91683 1.76884 1.94367 1.75872 2.11736 2.16386 1.93753 2.12257 2.17081 2.06044 2.05180 2.16405 2.04738 2.06592 1.89571 1.78127 1.77857 2.00734 2.01458 1.95407 2.16858 2.12049 1.98273 2.09861 2.06075 2.12365 2.08916 2.08572 2.10806 2.15007 2.00830 2.12390 2.08951 2.07291 2.12072 2.07389 2.08492 2.12436 1.88674 1.94411 1.95853 1.88284 1.88455 1.90453 2.08818 2.13462 2.05276 2.11525 2.08197 2.08540 2.07746 2.09036 2.11536 2.05958 2.08103 2.14256 2.08041 2.10774 2.09501 2.05979 2.12937 2.09373 1.87175 1.85132 1.96248 1.85055 1.96238 1.95750 1.08250 -1.69960 -2.95056 0.55053 -0.95031 2.55077 0.98843 3.11568 -1.14574 -1.37643 0.75082 2.77259 3.04232 -1.11362 0.90815 0.27345 -2.91356 -2.19492 1.08230 0.26705 -3.03448 3.01275 -0.28879 2.97052 -0.19051 -0.18792 2.93422 -1.40603 1.89057 1.61758 -1.36901 -0.15753 3.00423 3.10322 -0.01821 -3.03308 0.08494 -0.00263 3.11539 -3.11408 -1.04840 1.09281 1.18633 -3.03118 -0.88997 -1.13050 0.93517 3.07638 -3.10033 0.03115 0.02152 -3.13018 3.11372 0.02047 -0.00399 -3.09724 -3.11418 0.03265 -0.01725 3.12957 -0.00363 3.13261 -3.13483 0.00141 0.11516 -3.03021 3.12742 -0.01794 -0.10135 3.03446 -3.10993 0.02588 0.00568 -3.12788 -3.09952 0.05010 0.00154 3.11709 3.10667 -0.06097 -2.65350 -0.53874 1.54494 0.52385 2.63862 -1.56089 3.14066 -0.00891 0.00286 3.13648 3.11791 0.00181 -0.01783 -3.13393 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00005 0.00002 0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 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 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -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 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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 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0.00001 -0.00001 -0.00006 0.00006 -0.00001 -0.00002 -0.00004 0.00006 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00006 0.00001 0.00000 -0.00021 0.00004 -0.00026 -0.00002 -0.00014 0.00010 -0.00107 -0.00102 -0.00096 -0.00115 -0.00109 -0.00104 -0.00106 -0.00100 -0.00095 0.00003 -0.00005 -0.00064 -0.00057 0.00025 0.00028 -0.00002 0.00001 0.00019 0.00026 0.00027 0.00034 -0.00047 -0.00050 -0.00037 -0.00040 0.00027 0.00020 0.00016 0.00009 -0.00018 -0.00017 -0.00008 -0.00007 0.00028 0.00028 0.00027 0.00021 0.00021 0.00020 0.00020 0.00020 0.00019 -0.00011 -0.00005 -0.00004 0.00002 -0.00006 0.00003 -0.00007 0.00001 0.00010 0.00005 0.00003 -0.00003 -0.00002 0.00003 -0.00008 -0.00002 0.00006 0.00009 0.00000 0.00004 -0.00001 -0.00008 0.00005 -0.00001 -0.00005 0.00003 -0.00010 -0.00003 0.00007 0.00001 0.00012 0.00006 -0.00111 -0.00109 -0.00115 -0.00116 -0.00114 -0.00120 0.00002 -0.00005 -0.00001 -0.00008 -0.00011 -0.00005 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00023 0.00003 0.00002 -0.00003 -0.00009 0.00019 0.00002 -0.00006 0.00006 -0.00009 0.00005 0.00003 0.00003 0.00013 -0.00009 0.00006 -0.00005 0.00001 -0.00001 0.00000 -0.00007 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00001 -0.00008 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00002 0.00013 -0.00004 -0.00019 0.00016 -0.00010 0.00015 -0.00001 -0.00022 0.00004 0.00003 -0.00004 0.00001 0.00007 0.00000 -0.00006 0.00006 -0.00006 -0.00001 0.00005 -0.00019 0.00016 -0.00006 -0.00010 0.00013 0.00001 -0.00008 0.00006 0.00001 0.00004 -0.00004 -0.00009 0.00004 0.00004 -0.00003 -0.00002 0.00005 -0.00002 -0.00001 0.00002 -0.00002 -0.00004 0.00004 0.00005 -0.00001 -0.00001 -0.00026 0.00030 -0.00004 -0.00002 -0.00014 0.00016 -0.00002 0.00000 0.00002 0.00008 -0.00007 -0.00001 0.00001 0.00003 -0.00004 0.00003 -0.00004 0.00001 0.00006 -0.00004 0.00002 -0.00008 0.00003 0.00000 -0.00059 -0.00003 -0.00061 -0.00006 -0.00053 0.00002 -0.00182 -0.00177 -0.00162 -0.00195 -0.00190 -0.00175 -0.00174 -0.00169 -0.00153 0.00219 0.00186 -0.00290 -0.00286 0.00062 0.00039 -0.00004 -0.00027 0.00056 0.00050 0.00061 0.00055 -0.00058 -0.00036 -0.00047 -0.00025 0.00016 0.00023 0.00005 0.00011 -0.00027 -0.00019 -0.00016 -0.00007 0.00009 0.00011 0.00010 0.00010 0.00012 0.00011 0.00000 0.00002 0.00001 0.00001 0.00007 -0.00005 0.00001 -0.00019 0.00016 -0.00028 0.00006 0.00023 0.00025 -0.00009 -0.00007 0.00004 0.00002 -0.00002 -0.00005 -0.00009 -0.00010 -0.00011 -0.00011 0.00029 0.00017 0.00035 0.00023 0.00008 0.00008 0.00017 0.00018 0.00004 -0.00005 -0.00007 -0.00016 -0.00211 -0.00199 -0.00207 -0.00201 -0.00189 -0.00197 -0.00004 -0.00005 -0.00004 -0.00004 -0.00032 -0.00023 -0.00020 -0.00011 3.40143 3.05024 3.06714 3.60334 3.68477 2.64374 2.66744 2.66804 2.68962 2.67198 2.64431 2.38702 2.43731 2.44210 2.61635 1.94380 2.79642 2.88303 2.67788 2.66777 2.87838 2.08169 2.08210 2.67074 2.66715 2.06777 2.66890 2.65088 2.06519 2.06491 2.09050 2.08435 2.08466 2.67502 2.67773 2.66985 2.67003 2.84459 2.65833 2.64238 2.06516 2.06553 2.09588 1.94556 1.91678 1.76865 1.94383 1.75862 2.11751 2.16385 1.93731 2.12261 2.17084 2.06040 2.05181 2.16412 2.04738 2.06586 1.89576 1.78121 1.77855 2.00739 2.01439 1.95424 2.16852 2.12039 1.98286 2.09862 2.06067 2.12372 2.08917 2.08575 2.10802 2.14998 2.00834 2.12394 2.08948 2.07289 2.12077 2.07388 2.08491 2.12438 1.88671 1.94407 1.95857 1.88289 1.88454 1.90453 2.08791 2.13493 2.05271 2.11523 2.08182 2.08556 2.07744 2.09036 2.11538 2.05966 2.08096 2.14256 2.08042 2.10777 2.09497 2.05982 2.12933 2.09374 1.87182 1.85128 1.96251 1.85047 1.96241 1.95750 1.08191 -1.69964 -2.95117 0.55046 -0.95084 2.55079 0.98661 3.11391 -1.14735 -1.37838 0.74892 2.77084 3.04058 -1.11530 0.90662 0.27564 -2.91169 -2.19782 1.07944 0.26767 -3.03410 3.01271 -0.28906 2.97108 -0.19001 -0.18732 2.93477 -1.40661 1.89020 1.61711 -1.36926 -0.15736 3.00445 3.10326 -0.01810 -3.03335 0.08476 -0.00279 3.11532 -3.11398 -1.04829 1.09291 1.18643 -3.03106 -0.88986 -1.13049 0.93520 3.07640 -3.10031 0.03123 0.02148 -3.13017 3.11353 0.02063 -0.00427 -3.09717 -3.11395 0.03289 -0.01734 3.12950 -0.00359 3.13263 -3.13485 0.00137 0.11506 -3.03030 3.12731 -0.01805 -0.10106 3.03463 -3.10958 0.02611 0.00576 -3.12780 -3.09935 0.05028 0.00158 3.11704 3.10661 -0.06112 -2.65561 -0.54073 1.54287 0.52184 2.63672 -1.56286 3.14062 -0.00895 0.00282 3.13644 3.11760 0.00159 -0.01802 -3.13403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.009127 0.002077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.656393e-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 1 2 2 2 2 3 4 5 6 7 7 10 11 12 13 13 14 15 15 15 16 16 16 18 19 19 20 21 21 22 23 23 23 24 24 25 25 25 26 27 28 29 26 8 9 13 16 27 30 30 30 20 24 17 14 14 17 33 18 17 18 19 23 31 32 21 20 34 22 22 35 36 37 38 39 26 27 28 29 30 28 29 40 41 1.8 1.6141 1.6231 1.9067 1.9499 1.399 1.4116 1.4119 1.4232 1.4139 1.3993 1.2631 1.2898 1.2923 1.3845 1.0286 1.4797 1.5257 1.417 1.4118 1.5232 1.1016 1.1018 1.4133 1.4114 1.0942 1.4123 1.4028 1.0928 1.0927 1.1063 1.103 1.1032 1.4155 1.417 1.4128 1.413 1.5053 1.4068 1.3983 1.0928 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 13 20 2 2 17 11 11 12 17 17 18 2 2 2 23 23 31 10 10 13 14 14 15 15 15 20 7 7 19 18 18 22 20 20 21 16 16 16 37 37 38 7 7 26 28 28 29 1 1 24 3 3 24 25 25 26 25 25 27 4 4 4 5 5 6 2 2 2 2 2 2 7 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 9 13 16 13 16 16 24 17 33 33 12 18 18 18 19 19 23 31 32 31 32 32 13 15 15 15 21 21 20 34 34 19 22 22 22 35 35 21 36 36 37 38 39 38 39 39 26 27 27 29 30 30 24 28 28 24 29 29 26 40 40 27 41 41 5 6 25 6 25 25 120.0841 111.4649 109.8261 101.3472 111.3639 100.7672 121.3157 123.9799 111.0125 121.6146 124.3783 118.0545 117.5595 123.9911 117.3062 118.3687 108.6161 102.059 101.9044 115.0119 115.427 111.9602 124.2505 121.4952 113.6023 120.2415 118.0725 121.6764 119.7003 119.5027 120.7829 123.1899 115.0669 121.6906 119.72 118.7691 121.5083 118.8254 119.4571 121.7168 108.1021 111.3892 112.2156 107.8791 107.977 109.1216 119.6436 122.305 117.6144 121.1948 119.2879 119.4848 119.0299 119.7687 121.2011 118.005 119.2344 122.7597 119.1986 120.7646 120.0352 118.0173 122.004 119.9619 107.2436 106.0731 112.4421 106.0288 112.4363 112.1563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 16 16 8 8 8 9 9 9 13 13 13 24 24 20 20 2 2 33 33 11 11 12 12 18 18 19 19 17 17 19 19 17 17 18 18 2 2 2 31 31 31 32 32 32 14 14 15 15 15 15 34 34 7 7 19 19 18 18 35 35 7 7 27 27 7 7 26 26 29 29 30 30 28 28 30 30 28 28 28 29 29 29 1 1 24 24 3 3 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 24 24 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 28 28 28 28 29 29 29 17 33 17 33 17 33 23 31 32 23 31 32 23 31 32 19 22 26 27 10 15 10 15 15 21 15 21 10 13 10 13 14 21 14 21 20 34 20 34 37 38 39 37 38 39 37 38 39 22 35 22 35 7 22 7 22 21 36 21 36 20 36 20 36 1 28 1 28 3 29 3 29 26 40 26 40 27 41 27 41 4 5 6 4 5 6 25 40 25 40 25 41 25 62.0225 -97.3801 -169.0546 31.5428 -54.4488 146.1486 56.6326 178.5151 -65.646 -78.8635 43.019 158.8579 174.3119 -63.8056 52.0332 15.6675 -166.9345 -125.7595 62.0111 15.3009 -173.8631 172.6177 -16.5464 170.1985 -10.9156 -10.7673 168.1186 -80.5596 108.3216 92.6804 -78.4383 -9.0256 172.1296 177.8012 -1.0436 -173.7824 4.8668 -0.1505 178.4987 -178.4234 -60.069 62.6133 67.9717 -173.6739 -50.9916 -64.7728 53.5816 176.2638 -177.6357 1.785 1.2332 -179.346 178.4028 1.1728 -0.2288 -177.4588 -178.4292 1.8704 -0.9882 179.3114 -0.2079 179.4855 -179.6123 0.081 6.598 -173.618 179.1879 -1.0282 -5.8068 173.8617 -178.1859 1.4827 0.3254 -179.2144 -177.5895 2.8707 0.0883 178.596 177.9992 -3.4931 -152.0344 -30.8673 88.5185 30.0146 151.1816 -89.4325 179.9465 -0.5103 0.1641 179.7073 178.6433 0.104 -1.0214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 459.69261279999984 AuxInfo=1/0/N:23,16,22,21,28,29,19,25,20,15,26,27,18,24,17,30,1,3,4,5,6,13,14,10,11,12,8,9,7,2/E:(19,20,21)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,24.1,25.1,26.1,27.1,28.1/rA:41ClSFFFFOO1O1O1O1O1NNC3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;s2;s11s12;;s2;s10s13s15;s14s15;s15;s7s19;s18;s20s21;s16;s7;;s1s24;s3s24;s25s26;s25s27;s4s5s6s25;s16;s16;s13;s19;s21;s22;s23;s23;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.027458 0.000000 5.091991 6.881561 0.000000 6.358662 8.335951 4.923273 0.000000 5.497435 9.482702 5.757923 2.168891 0.000000 5.478777 7.749137 5.742126 2.174582 2.174680 0.000000 3.005313 7.124589 2.728649 6.310948 6.319518 6.299414 0.000000 8.956144 1.449417 7.967469 9.766993 10.865503 9.146791 8.002102 0.000000 8.690378 1.450010 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9.137043 7.138685 8.756668 6.353535 7.971024 6.926237 7.336724 4.979227 4.804343 7.221570 6.059323 9.264214 2.458848 1.412819 1.406762 2.801675 0.000000 4.630955 7.256642 2.413124 2.818070 3.678885 3.272915 3.752612 8.742164 6.930750 6.991786 9.053399 8.288700 6.012141 8.052509 5.706608 7.266542 6.225839 6.725272 4.460618 4.493500 6.758854 5.754558 8.566084 2.471298 1.412958 2.831005 1.398289 2.461792 0.000000 5.294433 8.795784 4.934228 1.411561 1.411912 1.423189 5.729337 10.368252 8.414863 8.598637 11.302110 10.412984 7.876478 10.257316 7.793697 8.345443 8.080775 8.931153 6.534879 6.639246 9.013207 7.957657 9.427905 4.333986 1.505317 3.807015 3.791294 2.518498 2.521144 0.000000 7.897946 2.431672 6.301418 7.878301 8.448306 6.505472 7.023761 3.765076 2.957062 3.519092 7.817723 5.823969 3.052880 6.548056 4.842222 1.101589 3.594860 6.140569 5.006075 6.380258 7.312437 7.421092 2.225399 6.561842 6.776025 6.979364 6.248518 7.086464 6.352825 7.299822 0.000000 8.048973 2.429471 6.994897 9.274925 9.625638 7.880126 7.159122 3.088907 3.761778 2.285836 6.778663 4.807201 2.933271 5.594721 4.353953 1.101802 2.912746 5.446474 4.896892 6.279183 6.722459 7.084958 2.230504 7.019811 7.822185 7.472085 7.005118 7.862804 7.407907 8.560719 1.826265 0.000000 7.615519 2.469802 4.272426 8.071639 9.064210 7.646565 5.406584 3.429857 2.753739 3.257676 5.085830 3.330761 1.028603 3.858200 2.607295 3.822933 2.113738 3.495501 3.213401 4.372127 4.608823 4.976393 5.114021 5.477309 6.780535 6.571218 5.019559 7.159346 5.739994 7.786633 3.776725 3.925042 0.000000 4.390038 4.732004 3.007274 6.389727 6.685701 5.734062 2.756176 5.903987 5.231399 3.356600 5.775701 4.876637 3.091788 4.678048 2.170673 4.777702 2.682761 3.423530 1.094214 2.184067 3.924188 3.456510 6.290234 2.655514 4.397960 3.501042 2.862894 4.294275 3.783532 5.669233 4.291761 4.478124 3.250025 0.000000 6.923540 7.337825 5.753555 10.568295 10.875359 10.476484 4.565200 7.528412 8.141271 5.365842 2.400989 3.930687 5.598408 2.658704 3.447172 8.176323 4.756849 2.162993 3.922666 3.428291 1.092846 2.182771 9.562259 5.827899 8.562783 6.900897 6.375300 8.202542 7.754383 10.033803 8.272812 7.571225 5.435169 5.016463 0.000000 4.922889 8.120001 4.428948 8.814400 8.911636 8.937415 2.570198 8.767330 8.685601 6.146885 4.838434 5.769962 6.218890 4.663453 3.945374 8.668564 5.463208 3.438529 3.446016 2.169470 2.184826 1.092702 10.173098 3.950225 6.751503 4.924336 4.727222 6.263168 6.106704 8.253334 8.445095 8.147921 5.994386 4.345491 2.548384 0.000000 9.882908 3.821207 8.887569 10.087193 10.462485 8.435486 9.361097 4.314746 4.546763 4.859901 9.257934 7.171263 5.108233 8.091119 6.873969 2.142647 5.435140 8.007825 7.266886 8.650712 9.285461 9.577461 1.106250 8.961616 9.079826 9.214514 8.779380 9.275598 8.831796 9.440934 2.599246 2.584445 5.948653 6.646571 10.146153 10.625973 0.000000 10.567177 3.011185 9.020957 10.967848 11.546722 9.558969 9.591380 2.893157 3.954610 4.533685 8.369734 6.181359 4.611405 7.272098 6.556363 2.182220 5.032871 7.488192 7.262119 8.665119 8.862358 9.392636 1.102998 9.394761 9.894692 9.881521 9.174353 10.125894 9.419840 10.420352 3.131645 2.565998 5.407226 6.863431 9.604977 10.478883 1.785949 0.000000 10.447077 3.047772 8.516332 9.832798 10.591701 8.470641 9.497479 3.632920 3.253317 5.261748 9.238767 7.012709 4.710383 8.037600 6.899138 2.192626 5.464646 8.015691 7.344357 8.746183 9.325596 9.656137 1.103156 9.065639 9.100523 9.516635 8.626071 9.538888 8.631673 9.422900 2.558333 3.144121 5.329282 6.751231 10.174774 10.718639 1.787188 1.797423 0.000000 2.913402 9.218003 5.293081 4.026583 2.511443 3.354329 4.600534 10.638024 9.309817 8.030359 10.526012 10.005101 8.010186 9.624607 7.226931 8.576404 7.737352 8.212733 5.875591 5.700178 8.087391 6.917716 9.799473 3.445644 2.184004 2.170776 3.894449 1.092836 3.452854 2.734463 7.681337 8.440136 8.110306 5.172299 9.051843 7.073558 9.696782 10.686295 10.096860 0.000000 5.723608 7.236262 2.641658 2.530697 4.045050 3.397471 4.626320 8.750853 6.669933 7.441792 9.482822 8.585230 6.151417 8.451481 6.186258 7.388139 6.591999 7.212032 5.073672 5.217990 7.328441 6.423866 8.606147 3.452895 2.197310 3.923729 2.162532 3.461166 1.093031 2.760732 6.450179 7.678234 5.765299 4.403143 8.305206 6.809509 8.939935 9.476829 8.535136 4.369410 0.000000 0.1573442 0.0746889 0.0573335 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= 321 321 321 321 321 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 22155 NPrTT= 114187 LenC2= 16570 LenP2D= 49275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.29D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 321 321 321 321 321 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2431.40015377556 -2430.61191164339 0.788242132170 -2431.61321735897 -1.001305715577 -2431.58399602243 0.029221336532 -2432.22885377646 -0.644857754026 -2432.25969263166 -0.030838855205 -2432.28474932021 -0.025056688550 -2432.33508846652 -0.050339146302 -2432.34039947739 -0.005311010873 -2432.34078281567 -0.000383338279 -2432.34089070604 -0.000107890376 -2432.34089815456 -0.000007448518 -2432.34094868421 -0.000050529644 -2432.34094833001 0.000000354191 -2432.34094914882 -0.000000818802 -2432.34094950469 -0.000000355878 -2432.34094957020 -0.000000065509 -2432.34094960093 -0.000000030729 -2432.34094960312 -0.000000002188 -2432.34094960319 -0.000000000071 -2432.34094960320 -0.000000000013 -2432.34094960 21 2.426473321455e+03 -1.253581343379e+04 4.276357994528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003022. IVT= 366096 IEndB= 366096 NGot= 2818572288 MDV= 1177048207 LenX= 1177048207 LenY= 1176933522 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.13198735e+00 -1.07781240e+00 6.95904094e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 16 9 9 9 9 8 8 8 8 8 8 7 7 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 0.006920552 -0.010397142 0.032738977 -0.061661117 -0.039953258 0.089565361 0.022489970 -0.020672460 -0.026716812 0.004592837 0.000959815 -0.040842952 -0.038026620 -0.014995405 0.017087393 0.014487432 0.037145436 0.022952057 -0.023779904 -0.025522592 0.014002537 0.170207858 -0.004148527 0.034407995 -0.059243709 0.078550936 -0.151446589 0.005420590 0.008661764 0.027354577 0.018904826 -0.043910952 -0.020969980 0.017134593 0.046819005 0.009838045 -0.038666936 -0.071482937 0.004223278 0.002380276 -0.001399930 -0.001542233 -0.012124770 -0.001971859 -0.010773040 -0.029308635 0.016455735 0.043465780 0.019933598 0.040258467 -0.022681443 -0.019979328 -0.011707442 0.002316371 0.002211397 0.009443704 0.003056740 0.022985371 0.005691648 -0.005760122 -0.005448041 -0.015757755 -0.000685019 -0.000368213 -0.013243347 -0.000770629 0.005328549 0.009891564 -0.004652547 0.019314352 -0.014071153 0.004741937 0.002975077 -0.003613508 -0.004823822 -0.017034680 0.015515294 -0.012171412 -0.034392933 0.032891266 0.008769093 -0.010145317 0.007420663 0.008591239 0.002668186 -0.000871707 -0.016329000 0.011201648 -0.013216558 -0.000189624 -0.004773385 -0.003109966 -0.003555389 0.002824417 -0.009642238 0.000823442 0.005311293 0.000594414 -0.001906021 -0.003500921 0.002954809 0.002042549 0.006914318 0.001011054 -0.002042785 -0.003920020 -0.003106923 -0.000477220 -0.003304314 0.000707445 0.004557215 0.005723873 0.000757306 0.002224561 -0.001665973 0.005025913 -0.004033503 -0.001470743 0.000901760 0.004596084 -0.001115454 0.001137661 -0.004985090 0.170207858 0.030126168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2432.44864193885 -2432.44865640308 -0.000014464224 -2432.44865540783 0.000000995247 -2432.44865650917 -0.000001101340 -2432.44865654407 -0.000000034898 -2432.44865657304 -0.000000028974 -2432.44865658519 -0.000000012148 -2432.44865658607 -0.000000000883 -2432.44865658617 -0.000000000103 -2432.44865658615 0.000000000021 -2432.44865659 10 2.423314686087e+03 -1.228255325085e+04 4.152621013392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003022. IVT= 366096 IEndB= 366096 NGot= 2818572288 MDV= 1177048207 LenX= 1177048207 LenY= 1176933522 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= 57291 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.493360 0.497103 0.506663 0.521508 0.524466 0.541261 0.544217 0.550531 0.557642 0.565148 0.571432 0.580691 0.587009 0.590700 0.605012 0.611516 0.630128 0.636019 0.644827 0.660823 0.662901 0.669739 0.680656 0.687166 0.695149 0.714291 0.722747 0.727371 0.732663 0.737618 0.739876 0.745564 0.755846 0.761605 0.770282 0.781664 0.795511 0.805007 0.812442 0.831965 0.834259 0.845569 0.862460 0.862946 0.878981 0.884383 0.895851 0.910605 0.914111 0.924311 0.929122 0.935138 0.943121 0.946594 0.955737 0.964320 0.968387 0.985108 1.006459 1.013697 1.019573 1.028355 1.039944 1.052817 1.065716 1.072532 1.081891 1.093708 1.098298 1.110295 1.115328 1.130318 1.162160 1.178501 1.183439 1.222118 1.236588 1.251113 1.269234 1.337596 1.342035 1.353669 1.369190 1.451193 1.517516 1.597496 1.690584 1.743643 1.757657 1.780570 1.820118 1.925167 2.147824 5.054685 5.078707 5.103318 5.834800 5.864186 5.871230 7.259801 8.809161 22.164814 22.238318 22.348661 22.468710 22.472564 22.483642 22.484640 22.514925 22.551155 22.569927 22.595823 22.615905 22.624842 22.669390 22.710136 22.736014 31.332994 31.425912 41.391518 41.419237 41.443048 41.513699 41.528012 41.543377 52.883542 52.902036 52.948317 53.030539 191.481494 217.716398 137.016848 121.098342 37.166587 37.166635 37.167289 37.167044 29.114968 29.116361 29.116712 29.118487 29.118950 29.117045 22.046561 22.045425 15.964972 15.955830 15.956410 15.955122 15.956642 15.955022 15.953392 15.953568 15.953088 15.953129 15.953630 15.955338 15.952847 15.953956 15.953937 15.956668 21.398550 18.407320 20.478661 20.498104 20.498796 17.470128 17.474891 17.477395 3.293930 3.648423 3.865928 3.877819 2.494161 2.577377 2.516863 2.610933 2.818306 2.865881 1.785672 2.093860 1.726120 2.365911 1.954087 1.950313 1.657045 1.649275 2.121386 2.116018 2.141892 2.287843 1.866766 1.904602 2.227963 1.634850 1.977763 1.857105 1.851339 2.188005 2.083961 2.703526 1.989411 2.018136 1.875790 2.275652 1.686912 1.703115 1.747773 1.670995 1.308933 1.702630 2.171822 2.100256 2.026186 1.539725 1.707950 1.847871 2.747925 2.881451 2.317011 2.269495 1.850830 1.949350 2.185152 3.071605 2.307253 2.908910 2.132775 1.767937 1.288135 2.704851 3.475301 2.082845 1.154788 1.776608 2.002995 2.435856 1.695800 1.799261 2.126872 2.046151 1.837331 2.219028 2.317156 2.142071 2.074801 2.219427 2.351508 2.492596 2.371538 2.497476 2.852292 2.102094 1.705801 1.681266 2.347746 2.756461 2.532585 2.373467 2.743386 2.972123 2.541957 2.859300 3.094759 3.992709 2.321239 2.404264 2.101768 2.061991 2.456086 1.692202 1.555043 1.223307 1.942135 1.383223 1.819244 1.902720 1.844997 1.549880 1.778460 1.178886 2.378483 2.381783 1.534106 1.976543 1.218442 1.407629 1.577269 1.802094 2.345864 1.404341 1.487074 1.669015 1.511932 1.382799 1.674762 1.531473 1.491725 1.443129 1.411223 1.643488 1.491373 1.551597 1.649244 1.855479 1.688501 1.901365 1.701055 1.791369 1.868834 2.027958 1.726732 2.126553 1.891585 1.904607 2.434631 2.466929 2.055200 2.067278 1.923103 2.367038 2.025525 2.432468 1.993860 1.849559 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22398 0.97512 1.00940 1.09795 0.92356 1.80343 1.79645 1.78711 0.22702 0.22771 0.22845 0.93470 0.84414 0.72555 0.94815 0.82489 0.64706 0.74109 1.22730 0.97838 1.00520 1.15988 0.55019 1.79640 1.79472 1.79838 0.20834 0.21076 0.20861 0.70061 0.65566 0.72064 0.28876 0.50632 0.39872 1.13100 0.86128 1.02896 0.91748 1.27147 1.40721 1.23433 0.42350 0.48899 0.40360 1.13103 0.86123 1.03130 0.91331 1.38609 1.40522 1.11781 0.48727 0.48795 0.33567 1.13103 0.86123 1.03133 0.91316 1.18437 1.39948 1.32524 0.36920 0.48678 0.45473 1.13105 0.86123 1.03236 0.91295 1.38924 1.15146 1.36258 0.48922 0.34951 0.47797 1.13226 0.85940 0.94104 0.90758 0.98541 1.14938 1.31852 0.18458 0.32973 0.45091 1.13290 0.85884 0.98518 1.02287 0.81908 1.18229 1.24854 0.26981 0.47092 0.49488 1.13288 0.85888 0.98108 1.01951 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0.11254 0.21222 1.17433 0.81408 0.75033 0.57776 0.91776 0.93691 0.77744 0.05455 0.13637 0.22381 1.17419 0.81441 0.72369 0.69701 0.93915 0.85360 0.93511 0.19525 0.10359 0.20036 1.17433 0.81399 0.76430 0.30286 0.83995 0.80550 0.92133 0.05593 0.10394 -0.06140 1.17428 0.81407 0.75616 0.40229 0.86251 0.85345 0.91455 0.00335 0.03226 -0.15268 1.17443 0.81389 0.73859 0.73047 0.90745 0.84909 0.80000 0.11425 0.13040 0.00621 1.17445 0.81388 0.77616 0.30711 0.81564 0.91652 0.77569 0.04678 0.05360 0.01310 1.17434 0.81400 0.75045 0.56576 0.88135 0.83211 0.91226 0.15633 0.12661 0.13924 1.17430 0.81404 0.74794 0.58953 0.85370 0.85581 0.93202 0.14082 0.19372 0.18223 1.17487 0.81374 0.81464 0.34701 0.80002 0.79800 0.69097 0.09548 0.09036 0.09723 0.50536 0.23089 0.49694 0.18123 0.47876 0.16067 0.51033 0.20990 0.50438 0.19862 0.50791 0.21404 0.50251 0.25694 0.50377 0.23303 0.50600 0.24591 0.50477 0.20013 0.50222 0.19557 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 Cl S F F F F O O O O O O N N 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 0.031475 1.050055 -0.167821 -0.156889 -0.156546 -0.157571 -0.258801 -0.485315 -0.537073 -0.233826 -0.196736 -0.175802 -0.634869 0.027178 0.223585 -0.495047 0.233304 0.223085 -0.446959 0.405644 -0.343937 -0.363346 -0.636361 0.279267 0.339754 -0.264761 0.307068 -0.352443 -0.484115 0.277676 0.263754 0.321828 0.360568 0.279768 0.297000 0.278052 0.240546 0.263201 0.248083 0.295107 0.302217 0.00000 -2.57605783e+00 -5.57450743e-01 7.05183014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5477 -1.4169 1.7924 6.9349 -240.4953 -173.6333 -189.7031 5.6939 2.7246 16.1992 -39.2180 27.6439 11.5741 5.6939 2.7246 16.1992 -208.0450 -29.8775 -44.8109 27.4389 -57.1367 18.7494 -24.5473 -23.5911 53.2678 45.5267 -15886.1413 -5917.8184 -1522.8711 -292.8512 216.8081 -416.6779 613.6447 202.2665 311.9948 -3663.9755 -2512.7530 -1391.0349 229.8292 282.1285 -237.8403 0 -2432.4486566 6.958E-9 1.791E-5 -29.157642,20.5525724,8.6050696,4.2332583,2.025704,12.0437222 C01 [X(C16H11Cl1F4N2O6S1)] -2.5760578 -0.5574507 0.705183 @ 0.000000670 0.000005081 0.000001733 0.000055617 0.000013441 0.000031574 -0.000003618 0.000002139 0.000001029 0.000011189 0.000003074 0.000000609 0.000004620 0.000005986 0.000003422 -0.000001489 0.000030969 0.000005142 0.000002227 0.000017588 0.000030110 -0.000017902 0.000006401 0.000007557 -0.000012734 -0.000007501 -0.000033388 -0.000000984 0.000007480 0.000020415 -0.000028655 0.000025409 0.000004019 0.000016422 0.000038673 -0.000002724 -0.000039655 0.000011003 0.000005693 0.000034196 -0.000083074 0.000008095 -0.000029143 0.000050296 0.000024998 -0.000000061 -0.000024452 -0.000020625 0.000004735 -0.000059527 -0.000036177 -0.000022873 -0.000030027 0.000010448 0.000017490 -0.000001141 0.000002886 -0.000007232 -0.000026938 -0.000010749 0.000019578 0.000013382 -0.000007888 -0.000014046 0.000008306 0.000004554 0.000003407 0.000000672 0.000011482 0.000004511 0.000000775 -0.000016233 -0.000010717 -0.000010673 -0.000038761 -0.000012755 0.000005784 0.000000952 0.000007916 0.000004633 0.000001095 0.000010436 0.000002832 0.000009635 0.000002019 0.000001432 0.000012255 0.000002667 -0.000018662 -0.000002827 0.000003950 0.000005231 -0.000004802 0.000005506 0.000007805 0.000000890 0.000000220 -0.000000682 -0.000008794 -0.000003086 0.000001228 0.000001359 -0.000001083 -0.000004189 0.000007837 -0.000003694 0.000000178 0.000003526 0.000003879 -0.000000626 -0.000004299 0.000003945 -0.000002655 -0.000004719 0.000003829 -0.000000239 -0.000002529 -0.000006193 -0.000000599 -0.000010527 -0.000003111 0.000001186 -0.000006273 459.69261279999984 AuxInfo=1/0/N:23,16,22,21,28,29,19,25,20,15,26,27,18,24,17,30,1,3,4,5,6,13,14,10,11,12,8,9,7,2/E:(19,20,21)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,24.1,25.1,26.1,27.1,28.1/rA:41ClSFFFFOO1O1O1O1O1NNC3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;s2;s11s12;;s2;s10s13s15;s14s15;s15;s7s19;s18;s20s21;s16;s7;;s1s24;s3s24;s25s26;s25s27;s4s5s6s25;s16;s16;s13;s19;s21;s22;s23;s23;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000157025 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H11ClF4N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 459.69261279999984 0 1 AuxInfo=1/0/N:23,16,22,21,28,29,19,25,20,15,26,27,18,24,17,30,1,3,4,5,6,13,14,10,11,12,8,9,7,2/E:(19,20,21)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,24.1,25.1,26.1,27.1,28.1/rA:41ClSFFFFOO1O1O1O1O1NNC3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;s2;s11s12;;s2;s10s13s15;s14s15;s15;s7s19;s18;s20s21;s16;s7;;s1s24;s3s24;s25s26;s25s27;s4s5s6s25;s16;s16;s13;s19;s21;s22;s23;s23;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3988.inp" -scrdir="/scratch/" chk=000157025-Freq.chk nprocshared=8 mem=21GB #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 000157025 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 35 32 19 19 19 19 16 16 16 16 16 16 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000037 0.089892 0.026808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523405e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3274.1688504372 338 788 338 119 119 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 41 41 41 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 0 459.69261279999984 AuxInfo=1/0/N:23,16,22,21,28,29,19,25,20,15,26,27,18,24,17,30,1,3,4,5,6,13,14,10,11,12,8,9,7,2/E:(19,20,21)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,24.1,25.1,26.1,27.1,28.1/rA:41ClSFFFFOO1O1O1O1O1NNC3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;s2;s11s12;;s2;s10s13s15;s14s15;s15;s7s19;s18;s20s21;s16;s7;;s1s24;s3s24;s25s26;s25s27;s4s5s6s25;s16;s16;s13;s19;s21;s22;s23;s23;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.984667 0.000000 5.189670 6.383728 0.000000 6.432033 9.169065 5.058900 0.000000 5.356335 10.061876 6.040549 2.273233 0.000000 5.878189 8.258734 5.558711 2.265031 2.264651 0.000000 3.006711 7.347930 2.824859 6.413357 6.396413 6.398368 0.000000 10.124175 1.614116 7.641271 10.757328 11.617656 9.848365 8.398938 0.000000 9.479958 1.623055 6.166954 8.553075 9.762857 7.876598 7.719245 2.804663 0.000000 6.929837 3.224533 6.049244 9.358692 9.614971 8.270259 5.662017 3.625064 4.635309 0.000000 8.583152 6.405317 7.062725 11.835487 12.282259 11.486844 6.350331 6.102393 7.433635 4.682757 0.000000 8.568585 4.183984 6.511705 10.912481 11.525647 10.358427 6.406916 3.826410 5.304848 3.072695 2.283843 0.000000 7.446479 1.906680 4.809219 8.312658 9.105408 7.607928 5.544420 2.914306 2.736329 2.341111 5.080766 3.151389 0.000000 7.915472 5.187361 6.159590 10.791379 11.289459 10.359544 5.673949 5.048337 6.222840 3.535287 1.289813 1.292281 3.798670 0.000000 5.875670 4.268450 4.166530 8.405215 8.827208 7.863147 3.758645 4.911504 5.133536 2.436545 3.657966 2.801254 2.436392 2.511922 0.000000 8.515685 1.949879 6.955361 8.934321 9.484511 7.585292 7.529875 2.922728 2.956707 3.138554 7.414386 5.319202 2.970953 6.185009 4.855282 0.000000 6.731498 2.915995 5.009450 8.701965 9.184224 7.882122 4.991249 3.557636 4.054227 1.263125 4.289794 2.627219 1.384497 3.021918 1.525681 3.420608 0.000000 6.502388 5.224768 4.892353 9.503139 9.914306 9.125869 4.195881 5.528727 6.125177 3.315498 2.376654 2.372565 3.489524 1.479734 1.417041 6.016621 2.598661 0.000000 4.617813 4.992834 3.139434 7.198978 7.509229 6.729894 2.485190 5.942556 5.608381 3.299555 4.803663 4.205154 3.159950 3.791742 1.411751 5.308717 2.509364 2.429425 0.000000 4.038445 6.355035 3.023186 7.284341 7.464986 7.106531 1.413938 7.246048 6.885016 4.550848 4.989176 5.005576 4.482179 4.263279 2.441224 6.716631 3.814031 2.784428 1.411404 0.000000 6.100847 6.554441 4.840940 9.576482 9.883311 9.411337 3.677158 6.926193 7.330388 4.570899 2.762904 3.631304 4.740201 2.481016 2.471613 7.297105 3.890284 1.413330 2.830356 2.423420 0.000000 4.917268 7.044658 4.001294 8.544209 8.735040 8.493453 2.384550 7.687411 7.667253 5.084549 4.164705 4.796925 5.149077 3.773073 2.853039 7.604450 4.372096 2.435382 2.466003 1.412347 1.402780 0.000000 9.900721 2.831654 8.378714 9.973565 10.547019 8.518523 9.043181 3.298472 3.562372 4.433953 8.584511 6.410810 4.332453 7.406635 6.319631 1.523169 4.839604 7.407117 6.829975 8.238327 8.729511 9.102706 0.000000 2.777846 7.237386 2.413843 5.061663 5.054341 5.017657 1.399338 8.487905 7.421079 5.932409 7.408135 7.103407 5.601679 6.571621 4.337682 7.243857 5.274566 5.112973 2.931857 2.452368 4.863615 3.681168 8.710142 0.000000 4.093188 8.052764 3.691540 2.425037 2.425243 2.430507 4.224108 9.561022 7.838938 7.524297 9.919385 9.184175 6.887431 8.924844 6.491046 7.740493 6.952473 7.554095 5.172068 5.163483 7.554643 6.466112 8.983148 2.829393 0.000000 1.799956 8.045145 3.694439 4.823619 4.204924 4.490633 2.433384 9.342304 8.277518 6.577944 8.475911 8.156046 6.546950 7.644857 5.355943 7.729785 6.138663 6.193601 3.960931 3.569775 5.953874 4.752646 9.128712 1.415543 2.431910 0.000000 4.084450 6.833107 1.398999 4.195397 4.799051 4.485182 2.466845 8.191055 6.717637 6.190925 7.779369 7.216375 5.322558 6.847520 4.588217 7.017696 5.355139 5.473502 3.298945 3.145861 5.397059 4.365611 8.435773 1.416977 2.409939 2.423020 0.000000 2.780865 8.429000 4.200419 3.679990 2.818312 3.262232 3.725723 9.850917 8.475797 7.347611 9.673696 9.137044 7.138685 8.756669 6.353535 7.971024 6.926237 7.336724 4.979228 4.804344 7.221571 6.059324 9.264214 2.458849 1.412818 1.406762 2.801675 0.000000 4.630954 7.256642 2.413124 2.818070 3.678885 3.272916 3.752612 8.742164 6.930751 6.991786 9.053399 8.288701 6.012141 8.052508 5.706608 7.266542 6.225839 6.725272 4.460617 4.493500 6.758854 5.754558 8.566084 2.471298 1.412958 2.831005 1.398288 2.461792 0.000000 5.294433 8.795785 4.934229 1.411561 1.411912 1.423189 5.729337 10.368253 8.414864 8.598638 11.302110 10.412985 7.876478 10.257316 7.793697 8.345443 8.080775 8.931153 6.534880 6.639247 9.013208 7.957658 9.427905 4.333987 1.505318 3.807014 3.791294 2.518498 2.521145 0.000000 7.897946 2.431672 6.301418 7.878301 8.448307 6.505472 7.023762 3.765076 2.957062 3.519092 7.817723 5.823969 3.052880 6.548056 4.842223 1.101588 3.594860 6.140569 5.006075 6.380259 7.312437 7.421092 2.225398 6.561842 6.776026 6.979364 6.248518 7.086464 6.352825 7.299822 0.000000 8.048972 2.429471 6.994897 9.274925 9.625638 7.880126 7.159122 3.088907 3.761778 2.285836 6.778663 4.807201 2.933271 5.594722 4.353954 1.101802 2.912746 5.446473 4.896892 6.279183 6.722458 7.084958 2.230503 7.019811 7.822185 7.472085 7.005118 7.862805 7.407907 8.560719 1.826265 0.000000 7.615518 2.469802 4.272427 8.071639 9.064211 7.646565 5.406585 3.429857 2.753739 3.257676 5.085830 3.330762 1.028603 3.858201 2.607296 3.822933 2.113739 3.495501 3.213402 4.372127 4.608823 4.976394 5.114020 5.477310 6.780535 6.571218 5.019560 7.159347 5.739994 7.786634 3.776725 3.925042 0.000000 4.390038 4.732004 3.007275 6.389727 6.685701 5.734062 2.756177 5.903987 5.231399 3.356599 5.775701 4.876638 3.091787 4.678048 2.170673 4.777701 2.682761 3.423530 1.094214 2.184068 3.924188 3.456511 6.290233 2.655514 4.397960 3.501042 2.862894 4.294276 3.783532 5.669234 4.291761 4.478124 3.250026 0.000000 6.923540 7.337826 5.753555 10.568296 10.875360 10.476484 4.565200 7.528413 8.141271 5.365843 2.400990 3.930687 5.598407 2.658704 3.447172 8.176323 4.756849 2.162994 3.922666 3.428291 1.092847 2.182771 9.562259 5.827899 8.562783 6.900897 6.375301 8.202543 7.754382 10.033804 8.272813 7.571225 5.435170 5.016463 0.000000 4.922889 8.120001 4.428948 8.814400 8.911636 8.937415 2.570198 8.767331 8.685602 6.146885 4.838434 5.769963 6.218890 4.663453 3.945374 8.668564 5.463208 3.438530 3.446016 2.169470 2.184826 1.092702 10.173098 3.950224 6.751503 4.924337 4.727223 6.263169 6.106704 8.253334 8.445095 8.147922 5.994386 4.345492 2.548384 0.000000 9.882908 3.821207 8.887569 10.087193 10.462485 8.435486 9.361097 4.314747 4.546763 4.859901 9.257934 7.171264 5.108234 8.091120 6.873969 2.142648 5.435141 8.007824 7.266887 8.650712 9.285461 9.577462 1.106250 8.961616 9.079826 9.214515 8.779380 9.275599 8.831797 9.440934 2.599246 2.584445 5.948653 6.646571 10.146154 10.625974 0.000000 10.567177 3.011185 9.020957 10.967848 11.546722 9.558969 9.591381 2.893157 3.954611 4.533685 8.369734 6.181360 4.611406 7.272099 6.556364 2.182221 5.032871 7.488192 7.262120 8.665120 8.862357 9.392637 1.102999 9.394761 9.894692 9.881522 9.174353 10.125895 9.419841 10.420352 3.131645 2.565998 5.407226 6.863430 9.604978 10.478884 1.785949 0.000000 10.447077 3.047772 8.516332 9.832799 10.591701 8.470641 9.497480 3.632920 3.253317 5.261748 9.238767 7.012710 4.710384 8.037601 6.899139 2.192627 5.464647 8.015691 7.344358 8.746184 9.325596 9.656137 1.103157 9.065640 9.100523 9.516635 8.626072 9.538888 8.631674 9.422901 2.558333 3.144121 5.329282 6.751231 10.174775 10.718640 1.787188 1.797423 0.000000 2.913403 9.218003 5.293081 4.026583 2.511442 3.354329 4.600534 10.638025 9.309817 8.030359 10.526013 10.005102 8.010186 9.624607 7.226932 8.576404 7.737352 8.212734 5.875592 5.700178 8.087391 6.917717 9.799473 3.445645 2.184003 2.170776 3.894448 1.092836 3.452854 2.734463 7.681337 8.440136 8.110307 5.172300 9.051844 7.073558 9.696782 10.686295 10.096860 0.000000 5.723607 7.236263 2.641658 2.530697 4.045050 3.397471 4.626320 8.750853 6.669934 7.441792 9.482822 8.585231 6.151417 8.451481 6.186258 7.388139 6.591998 7.212032 5.073672 5.217990 7.328441 6.423867 8.606147 3.452896 2.197311 3.923729 2.162531 3.461166 1.093031 2.760733 6.450179 7.678234 5.765299 4.403143 8.305206 6.809509 8.939935 9.476830 8.535137 4.369410 0.000000 C16H11ClF4N2O6S 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 0 459.69261279999984 AuxInfo=1/0/N:23,16,22,21,28,29,19,25,20,15,26,27,18,24,17,30,1,3,4,5,6,13,14,10,11,12,8,9,7,2/E:(19,20,21)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,24.1,25.1,26.1,27.1,28.1/rA:41ClSFFFFOO1O1O1O1O1NNC3CC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2;s2;;;;s2;s11s12;;s2;s10s13s15;s14s15;s15;s7s19;s18;s20s21;s16;s7;;s1s24;s3s24;s25s26;s25s27;s4s5s6s25;s16;s16;s13;s19;s21;s22;s23;s23;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1573442 0.0746889 0.0573335 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= 22155 NPrTT= 114187 LenC2= 16570 LenP2D= 49275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.29D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 321 321 321 321 321 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2431.45127339605 -2430.05332292086 1.397950475189 -2425.10829691176 4.945026009097 -2431.71935298414 -6.611056072375 -2432.06742021858 -0.348067234444 -2432.05748282513 0.009937393455 -2432.34408698131 -0.286604156186 -2432.43289871969 -0.088811738376 -2432.42907945216 0.003819267523 -2432.42554907630 0.003530375860 -2432.44856401835 -0.023014942045 -2432.44859708605 -0.000033067703 -2432.44860512881 -0.000008042763 -2432.44865741042 -0.000052281604 -2432.44864889106 0.000008519361 -2432.44865855303 -0.000009661971 -2432.44865835731 0.000000195715 -2432.44865865771 -0.000000300393 -2432.44865891370 -0.000000255995 -2432.44865893515 -0.000000021450 -2432.44865893596 -0.000000000809 -2432.44865893614 -0.000000000176 -2432.44865893613 0.000000000008 -2432.44865894 23 2.423314697898e+03 -1.228255308511e+04 4.152620877839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1661003570. IVT= 366644 IEndB= 366644 NGot= 2818572288 MDV= 1177047659 LenX= 1177047659 LenY= 1176932974 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= 57291 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1660649577. 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 8.04D+02 1.06D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 1.08D+03 8.99D+00. 123 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 2.15D+00 1.33D-01. 123 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 3.23D-03 4.72D-03. 116 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 1.12D-06 7.55D-05. 33 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 1.12D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 3.95D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 644 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.252 -20.885 297.885 -14.375 -6.279 189.050 614.596 -53.708 604.096 -23.532 -44.161 417.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4934.600S 2017-08-31T08:42:46.000+02:00 -100.75198 -88.31941 -24.33409 -24.33398 -24.33375 -24.32697 -18.87001 -18.81579 -18.81478 -18.78877 -18.78570 -18.77686 -14.22632 -14.06736 -10.18493 -10.05632 -10.05332 -10.04555 -10.03240 -10.02894 -10.00210 -9.99786 -9.98604 -9.98247 -9.98209 -9.97544 -9.96892 -9.96639 -9.96176 -9.92671 -9.23070 -7.91028 -7.05712 -7.04263 -7.04176 -5.93003 -5.92925 -5.92682 -1.21781 -1.16566 -1.14422 -1.13594 -1.12529 -1.05503 -1.00105 -0.98497 -0.97000 -0.90240 -0.87690 -0.86248 -0.84672 -0.82763 -0.78516 -0.76164 -0.75736 -0.74791 -0.73644 -0.69860 -0.67360 -0.65971 -0.63319 -0.62620 -0.61050 -0.59779 -0.58192 -0.56953 -0.55570 -0.55285 -0.54992 -0.54364 -0.51700 -0.51263 -0.50154 -0.49951 -0.49663 -0.48317 -0.47516 -0.46555 -0.45777 -0.45664 -0.44882 -0.44788 -0.44511 -0.44097 -0.42412 -0.41974 -0.41779 -0.41551 -0.41425 -0.40986 -0.40364 -0.39719 -0.39436 -0.39078 -0.38879 -0.38614 -0.38128 -0.37418 -0.37246 -0.37085 -0.37068 -0.36202 -0.35115 -0.34890 -0.33907 -0.31237 -0.29886 -0.28871 -0.28329 -0.28152 -0.27718 -0.27121 -0.27102 -0.26187 -0.26003 -0.25969 -0.25283 -0.25170 -0.24327 -0.15387 -0.12261 -0.12105 -0.10440 -0.09491 -0.07554 -0.07412 -0.07049 -0.05661 -0.02304 -0.01253 0.00284 0.00878 0.01454 0.01777 0.02763 0.04152 0.04996 0.05214 0.06906 0.07626 0.07801 0.08417 0.08929 0.09981 0.12202 0.12384 0.12630 0.13042 0.13507 0.13692 0.14640 0.15399 0.15680 0.16507 0.16777 0.16997 0.17264 0.18987 0.19055 0.21184 0.21321 0.21648 0.21912 0.22515 0.23450 0.24084 0.24476 0.24659 0.25103 0.25397 0.25702 0.26301 0.26936 0.27649 0.28009 0.28158 0.28654 0.29298 0.29981 0.30781 0.31248 0.31796 0.32252 0.33139 0.33481 0.33789 0.34217 0.34718 0.35168 0.35572 0.36462 0.36759 0.37124 0.37750 0.38456 0.39247 0.39665 0.40352 0.41124 0.43228 0.43960 0.44856 0.45289 0.45994 0.46662 0.47867 0.48260 0.49339 0.49711 0.50667 0.52150 0.52445 0.54127 0.54422 0.55054 0.55763 0.56517 0.57143 0.58070 0.58702 0.59071 0.60501 0.61153 0.63014 0.63603 0.64483 0.66083 0.66291 0.66974 0.68070 0.68717 0.69516 0.71428 0.72275 0.72736 0.73265 0.73761 0.73988 0.74556 0.75583 0.76162 0.77029 0.78167 0.79551 0.80501 0.81243 0.83198 0.83426 0.84561 0.86247 0.86295 0.87900 0.88437 0.89587 0.91062 0.91412 0.92431 0.92912 0.93515 0.94314 0.94659 0.95572 0.96431 0.96839 0.98511 1.00646 1.01371 1.01957 1.02839 1.03995 1.05284 1.06574 1.07253 1.08189 1.09371 1.09832 1.11029 1.11531 1.13036 1.16218 1.17853 1.18344 1.22213 1.23659 1.25114 1.26927 1.33761 1.34205 1.35368 1.36923 1.45118 1.51753 1.59754 1.69058 1.74369 1.75766 1.78056 1.82013 1.92516 2.14781 5.05469 5.07870 5.10332 5.83482 5.86419 5.87123 7.25981 8.80919 22.16481 22.23832 22.34866 22.46871 22.47256 22.48364 22.48464 22.51492 22.55115 22.56992 22.59582 22.61590 22.62484 22.66939 22.71013 22.73602 31.33299 31.42590 41.39152 41.41923 41.44305 41.51370 41.52800 41.54338 52.88354 52.90204 52.94832 53.03054 191.48149 217.71641 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 Cl S F F F F O O O O O O N N 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 0.031368 1.050128 -0.167818 -0.156894 -0.156553 -0.157591 -0.258859 -0.485344 -0.537053 -0.233804 -0.196754 -0.175845 -0.634888 0.027150 0.223606 -0.495108 0.233199 0.223244 -0.447101 0.405917 -0.344028 -0.363393 -0.636265 0.279187 0.339680 -0.264685 0.307003 -0.352358 -0.483981 0.277756 0.263764 0.321829 0.360572 0.279789 0.297018 0.278057 0.240532 0.263184 0.248058 0.295084 0.302199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S F F F F O O O O O O N N C C C C C C C C C C C C C C C C 0.031368 1.050128 -0.167818 -0.156894 -0.156553 -0.157591 -0.258859 -0.485344 -0.537053 -0.233804 -0.196754 -0.175845 -0.274316 0.027150 0.223606 0.090485 0.233199 0.223244 -0.167312 0.405917 -0.047010 -0.085336 0.115508 0.279187 0.339680 -0.264685 0.307003 -0.057274 -0.181783 0.277756 0.00000 -2.64817613e+00 -3.05591061e-01 5.80617000e-01 3.16252096e+02 -2.08850533e+01 2.97884990e+02 -1.43753619e+01 -6.27893065e+00 1.89050274e+02 -3.4955 -2.7334 -0.0025 -0.0022 -0.0017 5.6381 11.2421 13.0579 14.7510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0971 12.7613 14.7184 18.0221 23.2103 30.8064 47.1813 47.4926 70.5735 86.1726 87.4529 106.4018 111.4386 114.4539 131.5319 151.1682 153.0330 178.6350 182.9141 196.6613 209.2525 217.2868 231.7745 242.9260 248.5088 256.1838 278.5264 297.1616 303.7333 316.8657 334.8800 344.7977 352.6331 362.8330 388.1980 404.2345 437.3578 452.5169 457.6140 483.4105 496.6709 510.7876 531.6270 533.8339 547.5022 560.5959 575.3076 610.0580 616.5169 633.1224 649.8329 658.0645 664.9695 693.2474 714.6107 737.9671 752.1077 774.0208 788.1469 794.1358 827.7074 838.4232 849.3053 881.6252 884.1133 891.4323 897.2608 924.2927 945.9005 972.0476 985.3729 992.7778 1041.4922 1042.0652 1056.3229 1069.3815 1074.9794 1105.5929 1117.4631 1138.9639 1162.2493 1205.6789 1210.5255 1211.9632 1234.0172 1238.0085 1259.4033 1265.7266 1304.9614 1328.1220 1364.4774 1375.0783 1398.2209 1400.3429 1409.1555 1410.9555 1431.3664 1459.6835 1465.2766 1472.1951 1480.6662 1575.4674 1586.3836 1589.8113 1601.2778 1617.7170 2994.4104 3041.2112 3087.0089 3108.0741 3141.8033 3158.5313 3176.3596 3183.7455 3185.9116 3192.8190 3489.5736 13.1450 10.3725 9.5477 15.7062 8.1960 7.1304 7.0717 3.2249 8.5754 8.3611 7.4521 7.2374 7.0910 11.9334 15.3365 8.5687 10.3647 2.8773 2.5723 6.3686 8.8139 6.6905 4.2793 9.1262 3.5123 5.0650 6.9425 6.6365 15.8815 9.5596 10.5131 7.6253 7.2158 8.0391 6.7451 9.0545 8.2921 4.4709 9.2756 8.3583 5.5010 5.0411 5.2281 7.7250 2.6370 8.2718 2.5115 7.2605 11.8243 5.3286 5.6938 5.6784 6.0897 6.6953 5.9156 5.1093 7.4378 10.9988 7.3356 1.1964 9.8332 8.8087 1.4549 1.6982 1.5523 1.3854 5.5385 5.5128 3.9154 1.7462 1.3302 11.9529 4.3716 11.9528 2.6480 2.2597 1.6085 2.2810 7.7455 1.6188 1.8573 2.0935 1.8946 4.6214 1.3107 2.2967 1.2559 1.4782 7.4434 2.4500 8.8749 9.8695 1.1816 6.6081 5.5878 4.8553 1.1060 1.0352 2.9855 4.5757 1.0546 9.0442 9.9842 7.0966 7.9580 7.6423 1.0369 1.0577 1.0964 1.1031 1.1105 1.0921 1.0892 1.0929 1.0941 1.0976 1.0791 0.0010 0.0010 0.0012 0.0030 0.0026 0.0040 0.0093 0.0043 0.0252 0.0366 0.0336 0.0483 0.0519 0.0921 0.1563 0.1154 0.1430 0.0541 0.0507 0.1451 0.2274 0.1861 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