Gaussian 09 GINC-KIMIK2155 CBGUSER 000004513 EM64L-G09RevD.01 14-Apr-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 310.2906999999998 0 1 AuxInfo=1/0/N:21,17,18,15,12,20,10,14,16,13,19,11,8,7,6,5,9,3,4,1,2/E:(2,3)(18,19)/CRV:6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1/rA:42SSO1O1NN2NNNCC3CC3CCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s2s6s10;s1;s6;s1s13;s7s12;s2s13;s5;s5;s7s8;s9s19;s8;s10;s10;s12;s12;s15;s15;s14;s14;s16;s7;s17;s17;s17;s18;s18;s18;s8;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1980.inp" -scrdir="/scratch/" chk=000004513.chk nprocshared=12 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 000004513 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 32 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 21 21 21 12 14 11 16 9 9 10 17 18 11 13 15 19 31 19 21 38 20 11 22 23 15 24 25 14 16 28 29 26 27 30 32 33 34 35 36 37 20 39 40 41 42 1.8192 1.8068 1.716 1.7151 1.24 1.2401 1.4692 1.4601 1.4601 1.3145 1.3813 1.4444 1.3966 1.0147 1.3995 1.4432 1.015 1.4195 1.4793 1.0986 1.0993 1.5236 1.0957 1.0948 1.4938 1.379 1.0942 1.0955 1.0968 1.0953 1.0809 1.0963 1.0963 1.0949 1.0961 1.0959 1.0958 1.3506 1.0807 1.0943 1.0942 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 11 10 10 17 11 15 15 19 19 19 21 3 3 4 5 5 5 11 11 22 2 2 6 1 1 1 15 15 24 6 6 14 1 1 1 13 13 28 7 7 7 12 12 26 2 2 13 5 5 5 32 32 33 5 5 5 35 35 36 7 7 8 9 9 19 8 8 8 40 40 41 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 16 17 18 18 13 19 31 31 21 38 38 4 20 20 11 22 23 22 23 23 6 10 10 15 24 25 24 25 25 14 16 16 13 28 29 28 29 29 12 26 27 26 27 27 13 30 30 32 33 34 33 34 34 35 36 37 36 37 37 8 20 20 19 39 39 40 41 42 41 42 42 98.2333 89.1807 110.2065 110.2105 110.7151 108.8478 126.5913 118.0285 115.3768 128.475 116.7944 114.7301 125.2642 117.3646 117.3712 112.0046 111.239 109.9676 110.0261 108.2881 105.0442 116.457 119.0892 124.4539 112.343 107.1988 109.5995 109.697 110.6947 107.1133 118.3491 115.9181 125.7328 111.5164 109.8788 109.304 108.6303 109.6401 107.7935 111.3729 109.0701 110.4276 107.9856 110.8994 106.9353 109.5964 121.5452 128.8584 110.2716 112.446 111.5764 107.8849 105.9448 108.4395 112.2114 110.5889 110.7454 108.2725 108.4292 106.3796 119.4398 122.3335 118.2266 120.4624 112.0871 127.3702 110.751 109.9348 110.7462 108.0997 109.1468 108.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 16 16 11 11 17 17 17 18 18 18 10 10 10 18 18 18 10 10 10 17 17 17 13 13 11 11 19 19 19 31 31 31 15 15 31 31 21 21 38 38 19 19 19 38 38 38 3 3 4 4 5 5 22 22 23 23 1 1 1 24 24 24 25 25 25 6 6 6 16 16 16 6 6 14 14 7 7 8 8 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 19 19 19 19 12 12 12 14 14 14 11 11 16 16 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 11 11 13 13 15 15 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 20 20 20 20 15 24 25 13 28 29 6 10 13 30 11 22 23 11 22 23 32 33 34 32 33 34 35 36 37 35 36 37 2 10 14 16 12 26 27 12 26 27 8 20 8 20 7 20 7 20 40 41 42 40 41 42 19 39 19 39 2 6 2 6 2 6 7 26 27 7 26 27 7 26 27 1 28 29 1 28 29 2 30 2 30 9 39 9 39 -76.9157 162.5084 46.5833 -179.9944 59.495 -58.6016 0.0006 -179.995 -0.0047 -179.9906 -80.0032 43.5928 159.5375 157.5073 -78.8966 37.048 179.547 -60.0021 62.0969 -58.2609 62.19 -175.711 59.7863 -179.2053 -61.533 -62.4034 58.6049 176.2772 0.0037 179.999 -179.9999 -0.0077 -179.5835 -60.4974 56.7378 1.119 120.2052 -122.5597 -179.8184 0.1824 -0.5047 179.496 0.1836 -179.8171 -179.5469 0.4524 -60.6875 179.9185 60.5496 119.0477 -0.3463 -119.7153 60.003 -123.0224 -119.9642 57.0104 -90.0015 90.0033 145.7237 -34.2715 31.4294 -148.5658 -61.6688 178.6002 61.7416 57.4547 -62.2762 -179.1349 175.4465 55.7155 -61.1432 -90.006 31.2339 148.7966 90.0026 -148.7574 -31.1948 0.0081 179.9927 179.9997 -0.0157 179.9963 3.5243 -0.003 -176.4749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 252 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 42 42 42 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= 15576 NPrTT= 76747 LenC2= 12521 LenP2D= 37257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.34D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00364 0.00456 0.00529 0.00737 0.00754 0.00920 0.00991 0.01237 0.01427 0.01524 0.01692 0.01823 0.01874 0.01928 0.02113 0.02263 0.02352 0.02597 0.02951 0.03465 0.03951 0.04888 0.05296 0.05570 0.05840 0.05997 0.06182 0.06590 0.06805 0.06874 0.07139 0.07222 0.07285 0.07587 0.07634 0.07688 0.08408 0.09229 0.10117 0.10345 0.11808 0.11978 0.13304 0.14289 0.14524 0.14853 0.15280 0.15587 0.15727 0.15951 0.15977 0.16011 0.16046 0.16053 0.16128 0.16191 0.16335 0.16635 0.16865 0.18032 0.18977 0.21333 0.21845 0.21998 0.22871 0.23101 0.23335 0.23532 0.24129 0.24870 0.25062 0.25353 0.26250 0.26762 0.27322 0.28261 0.30121 0.31907 0.33065 0.33584 0.33887 0.33943 0.34049 0.34117 0.34143 0.34152 0.34168 0.34181 0.34190 0.34201 0.34276 0.34295 0.34348 0.34395 0.34429 0.34605 0.34923 0.35122 0.35876 0.35985 0.36290 0.37166 0.37282 0.38932 0.39417 0.40067 0.43174 0.44671 0.46038 0.46899 0.47187 0.47979 0.48178 0.50667 0.60438 0.76820 0.80341 0.84897 1.47856 RFO step: Lambda=-2.52111072D-08. 1 2 0.00094566 0.00000038 0.00000022 0.00000011 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 A71 A72 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 3.59088 3.63838 3.48463 3.39339 2.53916 2.46558 2.79051 2.80417 2.79741 2.49406 2.66865 2.78128 2.60383 1.94292 2.58575 2.76055 1.97564 2.63753 2.84821 2.10924 2.09413 2.90502 2.08660 2.08304 2.83056 2.62188 2.08414 2.08018 2.09406 2.09407 2.05699 2.08688 2.10707 2.08697 2.10907 2.08672 2.08740 2.69017 2.05162 2.09463 2.08062 2.09707 1.77682 1.51303 1.97302 1.96900 1.95245 1.96852 2.15692 1.97984 2.05402 2.17252 1.95202 2.15797 2.10473 2.09965 2.07832 1.94898 1.98794 1.88695 1.88620 1.88806 1.86147 1.99173 2.07540 2.21399 1.99358 1.80385 1.88967 1.94586 1.92723 1.89791 2.08851 1.99787 2.19667 2.01728 1.84239 1.81093 1.94137 1.94278 1.90067 1.91643 1.91508 1.91907 1.89234 1.91940 1.90125 1.95363 2.09680 2.23273 1.90282 1.97387 1.91605 1.89508 1.88331 1.89054 1.97560 1.90369 1.91733 1.88479 1.89483 1.88533 2.06696 2.09993 2.11629 2.15949 1.99383 2.12904 1.95099 1.89569 1.96281 1.88533 1.88958 1.87654 -1.24205 2.92389 0.91288 1.64989 -0.50339 -2.50144 -0.00202 -3.07917 0.00223 -3.13233 -1.34193 0.80067 2.86619 2.70417 -1.43641 0.62911 2.99261 -1.18060 0.93296 -1.04492 1.06505 -3.10457 1.14249 -3.04204 -0.97868 -1.10529 0.99336 3.05673 0.00127 3.07235 -3.12432 0.00054 3.10195 -1.10299 0.98784 0.42115 2.49939 -1.69297 -3.02854 0.11500 -0.36576 2.77778 -0.02387 3.11575 -3.12725 0.01238 -0.99644 -3.07492 1.13346 2.10254 0.02406 -2.05075 -0.03154 -3.13027 3.07683 -0.02189 -0.47658 2.73854 -2.67622 0.53890 1.59782 -1.47024 -0.90741 -2.99957 1.20652 1.12937 -0.96279 -3.03989 -3.04193 1.14909 -0.92801 -1.35262 0.74764 2.87069 1.80777 -2.37515 -0.25211 -0.00211 3.13177 3.12153 -0.02777 -3.11788 -0.02237 0.02572 3.12122 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00013 0.00018 0.00020 -0.00003 -0.00002 -0.00004 0.00000 0.00003 -0.00006 0.00001 0.00010 0.00007 0.00011 -0.00003 -0.00006 -0.00002 0.00016 0.00016 0.00014 0.00032 0.00032 0.00030 0.00031 0.00032 0.00032 0.00018 0.00019 0.00019 0.00006 0.00002 -0.00003 -0.00011 0.00015 0.00009 0.00008 0.00018 0.00012 0.00011 0.00029 0.00010 0.00024 0.00004 0.00000 0.00019 -0.00020 -0.00001 0.00000 0.00002 -0.00001 0.00023 0.00024 0.00021 0.00020 0.00010 0.00019 0.00009 0.00014 0.00017 0.00013 0.00016 0.00017 0.00020 0.00035 0.00037 0.00040 0.00033 0.00034 0.00038 0.00030 0.00032 0.00035 -0.00021 -0.00021 -0.00023 -0.00013 -0.00013 -0.00015 0.00011 0.00003 0.00003 -0.00004 0.00008 0.00018 -0.00012 -0.00002 -0.00006 0.00000 0.00011 0.00002 0.00008 -0.00003 -0.00006 -0.00009 -0.00011 -0.00003 -0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00005 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 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0.00033 0.00014 0.00025 -0.00026 -0.00014 0.00078 0.00092 0.00082 0.00122 0.00136 0.00126 0.00022 0.00004 0.00022 0.00004 0.00030 0.00020 0.00039 0.00028 0.00043 0.00033 0.00029 0.00032 0.00035 0.00024 0.00027 0.00031 0.00018 0.00022 0.00025 -0.00030 -0.00029 -0.00028 -0.00019 -0.00018 -0.00017 0.00001 0.00002 -0.00009 -0.00009 0.00006 0.00025 -0.00006 0.00014 3.59082 3.63838 3.48473 3.39341 2.53923 2.46556 2.79046 2.80408 2.79729 2.49402 2.66862 2.78130 2.60381 1.94294 2.58574 2.76060 1.97567 2.63754 2.84822 2.10925 2.09411 2.90506 2.08660 2.08304 2.83053 2.62189 2.08415 2.08018 2.09405 2.09408 2.05699 2.08688 2.10708 2.08698 2.10909 2.08674 2.08740 2.69018 2.05163 2.09463 2.08062 2.09705 1.77695 1.51300 1.97303 1.96921 1.95255 1.96854 2.15698 1.97977 2.05402 2.17251 1.95200 2.15802 2.10471 2.09966 2.07833 1.94897 1.98796 1.88705 1.88605 1.88809 1.86148 1.99172 2.07541 2.21399 1.99363 1.80379 1.88974 1.94587 1.92720 1.89788 2.08850 1.99787 2.19667 2.01728 1.84241 1.81091 1.94134 1.94279 1.90068 1.91645 1.91507 1.91909 1.89229 1.91944 1.90123 1.95364 2.09676 2.23276 1.90287 1.97386 1.91608 1.89509 1.88329 1.89048 1.97565 1.90371 1.91736 1.88474 1.89481 1.88530 2.06697 2.09994 2.11628 2.15951 1.99381 2.12904 1.95093 1.89566 1.96281 1.88525 1.88964 1.87664 -1.24185 2.92410 0.91313 1.64987 -0.50339 -2.50145 -0.00201 -3.07925 0.00222 -3.13235 -1.34194 0.80049 2.86610 2.70383 -1.43693 0.62868 2.99258 -1.18060 0.93290 -1.04456 1.06545 -3.10424 1.14310 -3.04145 -0.97809 -1.10497 0.99367 3.05702 0.00126 3.07244 -3.12423 0.00054 3.10204 -1.10296 0.98784 0.42129 2.49948 -1.69291 -3.02803 0.11539 -0.36532 2.77811 -0.02373 3.11601 -3.12750 0.01224 -0.99565 -3.07400 1.13428 2.10376 0.02542 -2.04949 -0.03132 -3.13023 3.07705 -0.02186 -0.47627 2.73874 -2.67583 0.53918 1.59826 -1.46992 -0.90712 -2.99925 1.20687 1.12961 -0.96252 -3.03958 -3.04175 1.14930 -0.92776 -1.35292 0.74736 2.87041 1.80758 -2.37533 -0.25228 -0.00210 3.13179 3.12144 -0.02785 -3.11782 -0.02212 0.02566 3.12136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.005024 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.258780e-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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 21 21 21 12 14 11 16 9 9 10 17 18 11 13 15 19 31 19 21 38 20 11 22 23 15 24 25 14 16 28 29 26 27 30 32 33 34 35 36 37 20 39 40 41 42 1.9002 1.9253 1.844 1.7957 1.3437 1.3047 1.4767 1.4839 1.4803 1.3198 1.4122 1.4718 1.3779 1.0281 1.3683 1.4608 1.0455 1.3957 1.5072 1.1162 1.1082 1.5373 1.1042 1.1023 1.4979 1.3874 1.1029 1.1008 1.1081 1.1081 1.0885 1.1043 1.115 1.1044 1.1161 1.1042 1.1046 1.4236 1.0857 1.1084 1.101 1.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 11 10 10 17 11 15 15 19 19 19 21 3 3 4 5 5 5 11 11 22 2 2 6 1 1 1 15 15 24 6 6 14 1 1 1 13 13 28 7 7 7 12 12 26 2 2 13 5 5 5 32 32 33 5 5 5 35 35 36 7 7 8 9 9 19 8 8 8 40 40 41 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 16 17 18 18 13 19 31 31 21 38 38 4 20 20 11 22 23 22 23 23 6 10 10 15 24 25 24 25 25 14 16 16 13 28 29 28 29 29 12 26 27 26 27 27 13 30 30 32 33 34 33 34 34 35 36 37 36 37 37 8 20 20 19 39 39 40 41 42 41 42 42 101.8045 86.69 113.0455 112.8153 111.8669 112.7882 123.5827 113.4365 117.6868 124.4763 111.8425 123.6427 120.5922 120.3011 119.0789 111.6681 113.9005 108.1144 108.071 108.1779 106.6543 114.1176 118.9114 126.8521 114.2235 103.3532 108.2703 111.4894 110.4223 108.7421 119.6629 114.4693 125.8599 115.5818 105.561 103.7589 111.2321 111.3129 108.9004 109.8035 109.7261 109.9547 108.423 109.9733 108.9335 111.9347 120.1379 127.9259 109.0238 113.0945 109.7817 108.58 107.9055 108.3201 113.1935 109.0733 109.8549 107.9905 108.566 108.0217 118.4283 120.3171 121.2545 123.7296 114.2382 121.9851 111.7834 108.6148 112.4605 108.0212 108.2648 107.518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 16 16 11 11 17 17 17 18 18 18 10 10 10 18 18 18 10 10 10 17 17 17 13 13 11 11 19 19 19 31 31 31 15 15 31 31 21 21 38 38 19 19 19 38 38 38 3 3 4 4 5 5 22 22 23 23 1 1 1 24 24 24 25 25 25 6 6 6 16 16 16 6 6 14 14 7 7 8 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 19 19 19 12 12 12 14 14 14 11 11 16 16 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 11 11 13 13 15 15 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 20 20 20 15 24 25 13 28 29 6 10 13 30 11 22 23 11 22 23 32 33 34 32 33 34 35 36 37 35 36 37 2 10 14 16 12 26 27 12 26 27 8 20 8 20 7 20 7 20 40 41 42 40 41 42 19 39 19 39 2 6 2 6 2 6 7 26 27 7 26 27 7 26 27 1 28 29 1 28 29 2 30 2 30 9 39 9 -71.1643 167.5265 52.3039 94.5315 -28.8421 -143.3217 -0.1159 -176.4233 0.1279 -179.4693 -76.887 45.8751 164.2208 154.9376 -82.3002 36.0455 171.4639 -67.6436 53.4547 -59.8693 61.0231 -177.8786 65.46 -174.2963 -56.0741 -63.3282 56.9156 175.1378 0.0727 176.0326 -179.0101 0.031 177.7288 -63.1964 56.5988 24.1298 143.2046 -97.0002 -173.5227 6.5888 -20.9563 159.1552 -1.3679 178.5195 -179.178 0.7095 -57.0916 -176.1799 64.9426 120.4666 1.3783 -117.4992 -1.8072 -179.351 176.2893 -1.2545 -27.3058 156.9069 -153.3361 30.8767 91.5486 -84.2386 -51.9906 -171.8626 69.1283 64.7083 -55.1638 -174.1729 -174.29 65.8379 -53.1712 -77.4994 42.8369 164.4783 103.5775 -136.0862 -14.4448 -0.1211 179.4372 178.8508 -1.5909 -178.6412 -1.2819 1.4735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2906999999998 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7.457921 5.961214 3.409758 1.104606 6.610852 6.003683 7.855356 3.348471 2.292981 9.522367 8.849680 7.924042 6.556113 7.572293 8.166141 6.847158 7.677975 3.680178 3.800329 4.237817 1.803002 1.787244 0.000000 6.033362 5.942334 1.731773 3.705344 4.746760 5.072309 3.253498 1.045463 2.432794 4.700155 4.924858 5.713196 5.903037 6.618279 4.515550 6.373790 3.635136 5.638978 2.007428 2.508086 2.217928 4.022747 5.708651 5.939060 6.631690 4.797801 4.717906 7.016834 7.539145 7.196394 3.569331 4.284099 2.969894 3.274755 5.369139 6.047540 6.560665 0.000000 5.304848 6.018391 3.312074 2.480210 4.955722 3.880630 2.707646 3.421491 2.090665 3.941724 4.262812 4.124884 5.066475 5.458633 2.597850 6.113943 4.879415 5.656085 2.200588 1.085672 4.699475 2.891375 4.433337 4.650299 4.548531 2.359739 2.425398 5.262771 6.558233 7.125881 3.690927 5.940928 4.324048 4.755694 5.225018 6.573798 6.100138 3.590921 0.000000 4.674011 6.695302 4.606531 6.180236 6.784175 5.625600 2.845785 2.136446 4.900309 6.472294 5.997051 4.698831 5.840003 6.000012 4.242554 6.378260 5.785364 8.001967 2.841715 4.180759 1.108432 5.951435 7.495604 4.488696 5.795034 4.691943 4.942377 6.573576 6.713234 6.894777 2.446096 6.399434 5.531462 4.947529 7.962917 8.437561 8.803174 2.955427 4.964922 0.000000 5.836390 6.380528 4.071809 6.090572 6.111385 5.946703 3.921634 2.091181 4.799483 6.195730 5.923918 6.073637 6.264036 6.800837 5.390629 6.493192 4.859056 7.241443 3.376605 4.519877 1.101015 5.803674 7.290698 6.070244 7.144450 5.905204 5.823516 7.477200 7.489552 7.016011 3.597035 5.223112 4.626435 4.094110 7.243421 7.468262 8.164157 2.397832 5.507672 1.787725 0.000000 4.191890 5.081431 4.597765 6.186820 5.522191 4.534020 2.937039 2.145729 4.920423 5.349445 4.705531 4.745177 4.620421 5.088282 4.284461 4.877025 4.567467 6.860629 2.901094 4.236563 1.109720 5.103505 6.410054 4.899605 5.790099 5.055062 4.635271 5.844523 5.724091 5.358537 2.292807 5.119960 4.627451 3.571059 7.040250 7.228168 7.623082 2.950382 5.029060 1.797531 1.783047 0.000000 0.2781775 0.2232700 0.1511427 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= 246 246 246 246 246 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 76747 LenC2= 13778 LenP2D= 42038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.73D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1688.18619610715 -1688.37481327376 -0.188617166618 -1688.60390764707 -0.229094373306 -1687.45431533766 1.149592309409 -1688.58088923783 -1.126573900168 -1688.70818025555 -0.127291017718 -1688.70892520743 -0.000744951882 -1688.71263998978 -0.003714782347 -1688.71283673787 -0.000196748095 -1688.71284946975 -0.000012731882 -1688.71296869332 -0.000119223565 -1688.71296887994 -0.000000186624 -1688.71296910104 -0.000000221094 -1688.71296930788 -0.000000206841 -1688.71296956350 -0.000000255617 -1688.71296957336 -0.000000009863 -1688.71296957402 -0.000000000659 -1688.71296957415 -0.000000000132 -1688.71296957412 0.000000000033 -1688.71296957 19 1.684273696961e+03 -7.825932560123e+03 2.527225905820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646431. IVT= 238930 IEndB= 238930 NGot= 2818572288 MDV= 2168658278 LenX= 2168658278 LenY= 2168586013 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99980469e+00 -1.47155291e+00 1.03884713e+00 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 16 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010127391 0.006471370 0.039351601 0.057046272 -0.014301451 0.010288237 0.021004014 0.083656513 0.004072631 -0.071181754 -0.011301606 -0.025801579 0.004397120 -0.002458578 0.003682479 -0.008163577 0.002915963 -0.001883578 -0.011372940 0.021797857 0.017862756 -0.004280560 -0.004435163 -0.002033214 0.029257759 -0.046402289 0.010417797 0.009624782 0.002020983 -0.005428562 -0.010512596 0.041479681 -0.011685658 -0.014930101 -0.003515055 -0.001575494 -0.023394760 -0.015486765 0.001059511 0.013402411 -0.003820291 -0.026892022 -0.008974381 -0.001169780 -0.004976684 -0.015598929 -0.022684340 0.002000476 -0.006793388 -0.003167896 0.015391717 0.008929608 0.000815710 0.007298280 0.022913468 0.004185492 0.028222291 -0.005004441 -0.021877759 -0.036829018 0.005966914 -0.008834514 -0.001031200 -0.009267051 0.003557363 -0.008001689 0.006129478 0.001641403 0.002037678 -0.001416886 -0.001854689 0.005701234 0.000422124 -0.004038943 -0.004500394 -0.007758000 -0.005515213 -0.005061808 0.004256819 0.002419715 -0.008011546 -0.002484637 0.004373007 -0.003513759 -0.000760492 -0.006651416 -0.000367517 -0.000981195 -0.003640321 0.000836972 0.005962161 -0.001633679 0.003528739 0.002570739 0.003735437 0.004705780 -0.005987636 0.007982520 -0.010273039 -0.002269162 -0.005542174 -0.002925124 -0.001813350 0.011008801 -0.010062914 -0.001957745 0.002778071 0.004858389 0.004886054 -0.003209551 -0.002250005 0.001736164 0.001666527 -0.006729325 -0.001209710 -0.009698461 0.003182746 -0.000767256 -0.006010223 0.010292720 -0.001813224 0.003383328 0.000783121 0.010060491 0.001360416 0.004258973 0.083656513 0.016204081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1688.79800295233 -1688.79801312638 -0.000010174047 -1688.79801309551 0.000000030864 -1688.79801313611 -0.000000040600 -1688.79801319846 -0.000000062345 -1688.79801321290 -0.000000014440 -1688.79801321358 -0.000000000682 -1688.79801321357 0.000000000011 -1688.79801321359 -0.000000000020 -1688.79801321 9 1.682501081951e+03 -8.168646380126e+03 2.699895699235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646431. IVT= 238930 IEndB= 238930 NGot= 2818572288 MDV= 2168658278 LenX= 2168658278 LenY= 2168586013 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.128533 -88.098552 -18.749306 -18.746579 -14.164188 -14.039355 -14.029176 -14.018362 -13.999493 -10.008314 -9.976173 -9.959382 -9.952934 -9.951277 -9.951100 -9.947613 -9.942451 -9.940211 -9.926119 -9.910038 -9.903360 -7.729218 -7.699002 -5.750576 -5.746414 -5.741540 -5.722386 -5.717594 -5.708194 -1.047451 -0.915432 -0.901924 -0.888889 -0.842542 -0.841855 -0.757846 -0.741772 -0.739123 -0.722005 -0.685448 -0.666876 -0.645832 -0.634720 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22.663862 31.367557 31.473665 31.510755 31.539522 31.559281 41.506376 41.584383 191.647301 191.672585 121.096015 121.096286 29.118073 29.117911 22.048060 22.045547 22.045230 22.045086 22.050299 15.958853 15.954247 15.956163 15.956647 15.957571 15.957666 15.958148 15.954198 15.956497 15.954425 15.957663 15.957179 18.393200 18.393518 17.456418 17.461113 17.470239 17.453743 17.461340 17.473250 2.430466 1.888178 1.837325 2.713612 1.894025 1.816797 1.695516 1.905520 2.143868 1.721520 1.680791 1.681837 1.799853 1.423075 1.691742 1.727167 1.791941 1.630502 1.633206 1.687794 1.523235 1.529063 1.742906 1.187057 1.275109 1.554630 1.131266 1.305817 1.320962 1.455355 1.973180 1.451888 1.333403 1.275750 1.298029 1.417487 1.293968 1.411496 1.351199 1.660889 1.467170 1.318054 1.309398 1.368867 1.612612 1.296912 1.274880 1.337401 1.772511 1.701284 1.938494 1.686001 1.707790 2.288705 2.266097 1.926955 2.536788 1.751040 1.697576 2.469761 1.784297 1.975313 2.040384 2.049070 1.933673 1.875462 2.002096 1.426435 1.435300 1.304654 1.715261 1.424823 1.214842 2.209740 1.607729 1.288776 1.441869 1.349659 1.490681 1.342348 1.311504 1.312357 1.899224 1.376206 1.463492 1.410261 1.292827 1.207670 1.519259 1.070539 1.373229 1.174258 1.220563 1.681152 1.733995 1.850068 1.834105 1.986714 1.467645 1.316700 1.486020 1.339541 1.292155 1.743799 1.570956 1.398868 1.852383 1.529908 1.778838 1.676828 1.780929 1.677140 1.706545 1.586349 1.984283 1.848934 1.925456 1.853220 1.686954 1.897044 2.061463 2.175687 1.794969 2.394480 1.784610 2.618584 1.963376 2.121196 1.797204 2.315887 2.237375 2.422478 2.675840 2.343368 2.245679 2.164250 2.054575 2.550967 2.360651 2.513544 2.572973 2.473612 2.408369 2.393842 2.422850 2.487744 2.477516 2.442219 2.661053 2.232818 2.413953 2.423522 2.321340 2.384393 2.370493 2.370894 2.488600 2.555938 2.440839 2.491106 2.521535 2.446047 2.511660 2.455112 2.756432 2.586493 2.575229 2.649717 2.955228 2.799663 2.944420 2.644536 2.905547 2.699206 2.932611 2.826031 2.930409 2.942768 3.003312 2.946787 2.637165 2.691900 2.650838 2.671241 2.648803 2.696814 2.726567 2.802232 2.903771 2.667226 2.728882 2.811083 2.678486 2.712758 2.767486 2.737633 2.643737 3.022910 2.832932 2.812766 2.887918 3.013174 3.342478 3.400692 3.594581 3.955194 3.753909 4.181758 4.947621 5.317475 13.839848 13.885912 13.888379 13.842322 13.866739 13.870470 29.756458 29.736571 57.405755 57.404367 57.408488 57.405392 57.396346 57.387167 57.394222 57.396901 57.388120 57.392826 57.390126 57.389001 80.066881 80.071416 80.072240 80.070495 80.070713 105.851162 105.839893 495.222498 495.243062 1.682501081951D+03 PT31371.500S 2017-04-14T20:43:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.235300 0.390533 -0.232024 -0.199473 -0.059934 0.020728 -0.386330 -0.428325 0.030196 -0.440760 -0.241437 -0.797525 0.433862 -0.837490 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12853 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74106 1.22732 0.97821 1.00802 1.07325 0.86813 1.78816 1.81005 1.79620 0.21281 0.20957 0.21206 0.56398 0.84156 0.66058 0.33625 0.95172 0.58973 0.74111 1.22724 0.97906 1.00650 1.10027 0.85796 1.79899 1.79294 1.80191 0.21019 0.21116 0.21014 0.71232 0.63555 0.74441 0.58055 0.36943 0.71013 1.13270 0.85898 0.97405 0.95410 1.13231 1.18911 0.98186 0.44864 0.41870 0.25474 1.13274 0.85889 0.98413 0.94166 1.09472 1.26365 0.93368 0.40835 0.41919 0.24042 1.15940 0.83096 0.83333 0.72191 1.14412 0.93985 0.92340 0.34173 0.13284 0.06584 1.15973 0.83030 0.88113 0.76615 1.07145 0.92152 0.94301 0.27259 -0.07476 0.27750 1.15910 0.83116 0.81929 0.73870 1.17572 0.95164 0.99238 0.44498 0.08620 0.16677 1.15910 0.83118 0.81849 0.73395 1.16120 1.02955 0.93115 0.45433 0.20686 0.07356 1.15963 0.83058 0.88952 0.62955 0.98430 0.99778 0.93618 0.31751 0.15119 0.01408 1.17428 0.81408 0.72755 0.69086 0.93852 0.81862 0.89727 0.18371 0.04008 0.12544 1.17462 0.81384 0.77628 0.54635 0.78911 0.91814 0.79656 0.15752 -0.01354 0.22995 1.17434 0.81416 0.71312 0.81056 0.84989 0.88806 0.89721 0.18934 0.15577 0.23693 1.17441 0.81415 0.76885 0.25618 0.87242 0.86586 0.83038 -0.02756 -0.22174 0.13856 1.17431 0.81414 0.71035 0.89723 0.84499 0.91248 0.89179 0.17880 0.18894 0.20750 1.17429 0.81426 0.73005 0.63957 0.97791 0.83809 0.82823 0.20028 0.02758 0.08994 1.17440 0.81411 0.74503 0.70899 0.89803 0.84842 0.86180 0.17764 0.21010 0.28737 1.17428 0.81431 0.73142 0.71451 0.91794 0.93797 0.82396 0.20342 0.20471 0.11828 1.17429 0.81434 0.73486 0.68982 0.93523 0.84728 0.89300 0.20732 0.13670 0.17771 1.17445 0.81431 0.78338 0.18048 0.78443 0.85719 0.90058 0.16219 -0.05766 -0.05309 1.17411 0.81444 0.74241 0.42775 0.95393 0.78095 0.93558 0.30665 -0.01940 0.18707 1.17423 0.81445 0.73064 0.70627 0.95194 0.92924 0.81395 0.20460 0.21095 0.12162 0.50515 0.23418 0.50841 0.25058 0.50774 0.21948 0.50859 0.22742 0.51188 0.24882 0.50389 0.21035 0.50577 0.22392 0.50868 0.21876 0.50660 0.21531 0.48585 0.19249 0.51327 0.26401 0.50558 0.24697 0.51350 0.26186 0.50832 0.27353 0.51275 0.26330 0.51369 0.26418 0.45395 0.18852 0.51041 0.20571 0.50862 0.25128 0.51032 0.24547 0.50974 0.25662 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.131344 0.310129 -0.345180 -0.277431 -0.093365 -0.048613 -0.365940 -0.399375 0.089675 -0.410407 -0.188840 -0.729386 0.528491 -0.820542 -0.320210 -0.725880 -0.640786 -0.610545 0.453745 -0.303493 -0.657897 0.260669 0.241008 0.272787 0.263984 0.239308 0.285757 0.270308 0.272557 0.278088 0.321660 0.222719 0.247450 0.224633 0.218149 0.223943 0.222127 0.357529 0.283884 0.240103 0.244203 0.233639 0.00000 6.84389147e-01 -2.55835266e+00 8.76726865e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7395 -6.5027 2.2284 7.0906 -142.0039 -153.7616 -132.9086 14.0883 -5.1128 8.6018 0.8875 -10.8702 9.9827 14.0883 -5.1128 8.6018 -173.8167 -41.5768 -52.7231 22.3336 -34.0002 -20.7116 -55.0381 14.3435 -31.7687 -30.8906 -3988.0931 -5212.5626 -1217.1921 -5.3462 214.5486 146.9737 409.3418 115.1365 331.9441 -1392.4020 -837.4434 -1072.5656 55.4598 54.5241 29.8502 0 -1688.7980132 7.391E-9 9.418E-6 0.6598252,-8.0817402,7.421915,10.4743127,-3.8012114,6.3952227 C01 [X(C12H21N5O2S2)] 0.6843891 -2.5583527 0.8767269 @ -0.000011167 0.000002337 -0.000009061 -0.000004775 0.000005517 0.000004985 -0.000001821 0.000010068 -0.000006136 0.000006710 0.000004456 -0.000012516 -0.000022192 0.000027543 -0.000024217 0.000000424 -0.000010190 0.000000191 -0.000010557 0.000015948 -0.000000831 -0.000007236 0.000004834 -0.000012688 -0.000000959 -0.000008024 0.000006870 0.000028863 0.000014530 0.000002253 0.000004105 -0.000005112 0.000012860 0.000003584 -0.000018060 0.000009659 -0.000010432 0.000011905 -0.000003211 0.000007387 -0.000000501 0.000018475 0.000011956 0.000005303 -0.000014280 -0.000000934 -0.000006836 0.000009131 0.000010043 -0.000009821 -0.000017921 0.000005623 -0.000034845 0.000026308 -0.000006884 0.000004496 0.000007696 -0.000005037 -0.000009067 -0.000004028 0.000016928 -0.000017118 0.000016130 -0.000005390 -0.000012977 0.000004389 -0.000004370 0.000000610 0.000004765 0.000002026 -0.000002992 0.000000045 -0.000001104 0.000003920 -0.000001859 0.000001822 -0.000003601 0.000002197 0.000000382 0.000001336 -0.000009305 0.000000857 0.000004606 -0.000003941 0.000002120 0.000001927 0.000000781 0.000001985 0.000004093 0.000007800 0.000004509 -0.000004185 0.000000437 -0.000000414 0.000002729 0.000003497 -0.000002871 -0.000002122 0.000001935 -0.000003880 -0.000000928 0.000003051 -0.000001124 0.000007932 0.000000947 0.000005878 0.000002825 0.000002023 0.000000388 0.000001180 0.000001612 0.000011130 0.000000307 -0.000010614 0.000000502 0.000000262 -0.000005404 -0.000003965 -0.000001137 -0.000005762 -0.000018071 0.000003353 -0.000003559 -0.000004040 0.000005500 -0.000002700 310.2906999999998 AuxInfo=1/0/N:21,17,18,15,12,20,10,14,16,13,19,11,8,7,6,5,9,3,4,1,2/E:(2,3)(18,19)/CRV:6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1/rA:42SSO1O1NN2NNNCC3CC3CCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s2s6s10;s1;s6;s1s13;s7s12;s2s13;s5;s5;s7s8;s9s19;s8;s10;s10;s12;s12;s15;s15;s14;s14;s16;s7;s17;s17;s17;s18;s18;s18;s8;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000004513 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H21N5O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2906999999998 0 1 AuxInfo=1/0/N:21,17,18,15,12,20,10,14,16,13,19,11,8,7,6,5,9,3,4,1,2/E:(2,3)(18,19)/CRV:6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1/rA:42SSO1O1NN2NNNCC3CC3CCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s2s6s10;s1;s6;s1s13;s7s12;s2s13;s5;s5;s7s8;s9s19;s8;s10;s10;s12;s12;s15;s15;s14;s14;s16;s7;s17;s17;s17;s18;s18;s18;s8;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8317.inp" -scrdir="/scratch/" chk=000004513-Freq.chk nprocshared=12 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 000004513 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 32 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000064 0.082628 0.026391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.508225e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2097.4515809647 268 612 268 88 88 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2906999999998 AuxInfo=1/0/N:21,17,18,15,12,20,10,14,16,13,19,11,8,7,6,5,9,3,4,1,2/E:(2,3)(18,19)/CRV:6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1/rA:42SSO1O1NN2NNNCC3CC3CCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s2s6s10;s1;s6;s1s13;s7s12;s2s13;s5;s5;s7s8;s9s19;s8;s10;s10;s12;s12;s15;s15;s14;s14;s16;s7;s17;s17;s17;s18;s18;s18;s8;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.294699 0.000000 7.170757 6.447581 0.000000 7.556943 6.878692 2.300470 0.000000 6.929820 3.036258 4.469460 4.698780 0.000000 3.573320 2.670393 5.528680 5.467915 3.708534 0.000000 3.145234 5.459199 4.240184 4.756223 5.581028 3.457348 0.000000 5.048235 5.617992 2.612127 4.209771 4.959282 4.536613 2.359233 0.000000 6.656068 6.270015 1.343665 1.304730 4.402554 4.890618 3.728099 2.908694 0.000000 5.946419 2.891241 4.476971 4.250478 1.476676 2.529746 4.711674 4.699209 3.997771 0.000000 4.716730 1.843984 5.200426 5.258668 2.468968 1.319798 4.198060 4.615523 4.743181 1.507209 0.000000 1.900212 6.177057 6.575827 6.567288 7.095102 3.821094 2.462200 4.799024 5.815576 5.924338 5.045098 0.000000 2.905361 2.647810 6.642543 6.807405 4.694619 1.412189 3.978405 5.215475 6.119632 3.736241 2.275949 3.801150 0.000000 1.925349 4.112165 7.473237 7.550885 6.108828 2.516261 4.043373 5.784136 6.846770 5.033659 3.666347 2.968950 1.497868 0.000000 2.893282 5.703579 5.153824 5.030104 5.996856 3.232603 1.471788 3.737414 4.306069 4.834971 4.269089 1.537271 3.764467 3.516499 0.000000 3.881909 1.795706 7.159115 7.553601 4.555900 2.354231 4.992066 5.771116 6.836817 3.971350 2.498492 5.076433 1.387441 2.569717 5.032969 0.000000 6.852926 3.588450 3.567595 4.503597 1.483902 4.183611 5.159037 3.976533 3.902947 2.469434 3.129222 7.052428 5.079365 6.418986 5.919684 4.946537 0.000000 8.302379 4.307653 4.940138 4.814431 1.480324 4.952170 6.773025 6.040452 4.874375 2.463167 3.752858 8.306762 6.019774 7.412083 7.108355 5.894891 2.455529 0.000000 4.405279 5.450048 2.864474 3.653829 4.868730 3.772403 1.377885 1.368321 2.486196 4.217385 4.110084 3.783692 4.600894 5.034315 2.511615 5.434634 4.258451 5.931949 0.000000 5.348501 5.794456 2.376111 2.328189 4.602884 3.986861 2.430108 2.433142 1.395722 3.850971 4.185610 4.421828 5.121925 5.652839 2.914007 6.015630 4.224876 5.384944 1.423575 0.000000 4.813459 5.870905 3.940698 5.670136 5.804371 5.084920 2.851352 1.460821 4.368081 5.640747 5.245256 4.974259 5.396148 5.826625 4.315782 5.793356 4.734867 7.019231 2.503855 3.803786 0.000000 5.801966 3.785151 3.641207 3.209552 2.182184 2.704372 4.063329 4.064450 2.968819 1.116160 2.135689 5.464965 4.066953 5.167078 4.189832 4.591668 2.695291 2.965567 3.429287 2.826051 5.198942 0.000000 6.546238 3.367146 5.301891 4.652741 2.103845 2.998970 5.518715 5.722217 4.675954 1.108164 2.131156 6.437739 4.169237 5.401249 5.394889 4.416840 3.392926 2.526720 5.109739 4.564533 6.706078 1.784045 0.000000 2.408150 7.095759 6.913648 7.051035 7.948665 4.838943 2.777233 4.992270 6.236189 6.848493 6.011822 1.104179 4.777032 3.893298 2.196827 5.978186 7.754158 9.168318 4.104264 4.858862 5.001979 6.316403 7.425684 0.000000 2.477737 6.565142 7.329663 7.019258 7.558206 4.105302 3.419118 5.770620 6.433574 6.268447 5.398206 1.102298 4.055735 3.033606 2.181932 5.391039 7.704840 8.696829 4.651775 5.056576 6.043590 5.847481 6.608591 1.793439 0.000000 3.850825 6.660865 5.205252 4.790110 6.607611 4.135132 2.120158 4.143245 4.225708 5.425534 5.097225 2.160523 4.798851 4.510685 1.108130 6.088145 6.526996 7.575263 2.850856 2.895891 4.875591 4.622081 5.902502 2.485953 2.538858 0.000000 3.172859 4.976293 5.136729 4.759639 5.250305 2.366317 2.123045 4.061455 4.191852 3.965380 3.418880 2.180581 3.132912 3.136967 1.108134 4.428631 5.412637 6.317153 2.812371 2.899718 4.789850 3.402945 4.405604 3.106932 2.480713 1.803548 0.000000 2.462233 4.726742 7.687703 7.441956 6.420380 2.729943 4.264205 6.221270 6.888520 5.174982 3.977227 2.817484 2.157882 1.102878 3.367798 3.366156 6.873329 7.604488 5.269798 5.665055 6.453295 5.209810 5.370439 3.823180 2.505017 4.192518 2.872360 0.000000 2.434508 4.469059 8.471854 8.624556 6.842799 3.424346 5.023387 6.684835 7.903919 5.864160 4.422836 3.798422 2.157290 1.100783 4.552703 2.725941 7.177668 8.155864 6.039559 6.726416 6.564378 6.123588 6.185485 4.593447 3.777807 5.533427 4.230850 1.792922 0.000000 4.179418 2.524323 8.103336 8.610795 5.478428 3.402006 5.768248 6.547420 7.847770 5.017343 3.569248 5.648139 2.228536 2.955519 5.832277 1.088512 5.804984 6.801808 6.307278 7.002692 6.366745 5.669078 5.435551 6.471491 5.941490 6.913853 5.326310 3.847323 2.693700 0.000000 2.558367 5.237030 4.837548 5.631937 5.809375 3.535831 1.028149 2.552603 4.528218 5.049871 4.288128 2.501770 3.709633 3.702250 2.104036 4.585942 5.313182 7.121383 2.066915 3.325169 2.500441 4.590372 5.916263 2.736587 3.561118 2.938994 2.704982 4.157447 4.552769 5.221550 0.000000 7.722971 4.063521 4.223607 5.344940 2.118919 5.142422 6.125709 4.717985 4.781285 3.407046 4.017424 8.054419 5.904513 7.285163 6.968121 5.561808 1.104328 2.697121 5.203938 5.232709 5.305105 3.753904 4.208863 8.727873 8.736297 7.592757 6.489922 7.813389 7.960015 6.302181 6.193524 0.000000 7.098858 4.533588 2.540982 3.579456 2.177894 4.587144 4.941041 3.535505 2.989311 2.843375 3.715492 7.030995 5.636174 6.856946 5.750269 5.729332 1.115011 2.772706 3.826060 3.586545 4.531434 2.627343 3.735141 7.653250 7.709985 6.193640 5.339081 7.218994 7.717021 6.644415 5.259329 1.802073 0.000000 5.952355 3.111201 3.725295 4.887815 2.128584 3.663337 4.465246 3.365429 4.048428 2.679072 2.783885 6.326320 4.367546 5.652406 5.332513 4.218215 1.104377 3.409410 3.731545 4.049563 3.894614 2.889888 3.737135 6.989438 7.051053 6.059447 4.925311 6.225571 6.373901 5.026102 4.453667 1.785809 1.799171 0.000000 8.585040 5.154727 4.364473 3.982022 2.176770 5.327090 6.703024 5.890879 4.248722 2.820929 4.275724 8.354459 6.538299 7.839706 7.030700 6.610454 2.791798 1.116071 5.732478 4.972299 7.028200 2.905274 2.882159 9.162062 8.747299 7.344701 6.295104 7.944274 8.679372 7.581065 7.187365 3.146001 2.645925 3.803356 0.000000 9.038036 4.734398 5.394345 5.574739 2.116376 5.793678 7.522725 6.528824 5.569352 3.405156 4.531234 9.170105 6.745157 8.186598 7.994541 6.440926 2.673406 1.104246 6.623369 6.183217 7.396775 3.942548 3.557949 9.999585 9.622927 8.498603 7.257307 8.476089 8.869406 7.254827 7.791079 2.440403 3.079931 3.676380 1.796179 0.000000 8.581524 4.405528 5.858765 5.414810 2.126558 5.072469 7.317962 6.875081 5.610961 2.692433 3.906161 8.587171 6.101304 7.475407 7.457920 5.961214 3.409758 1.104605 6.610851 6.003683 7.855356 3.348470 2.292980 9.522367 8.849680 7.924042 6.556113 7.572292 8.166141 6.847158 7.677975 3.680178 3.800329 4.237816 1.803002 1.787244 0.000000 6.033362 5.942335 1.731774 3.705344 4.746760 5.072309 3.253498 1.045463 2.432794 4.700156 4.924859 5.713195 5.903038 6.618280 4.515550 6.373790 3.635136 5.638978 2.007429 2.508086 2.217928 4.022748 5.708651 5.939061 6.631691 4.797801 4.717907 7.016834 7.539146 7.196394 3.569331 4.284100 2.969894 3.274756 5.369139 6.047541 6.560665 0.000000 5.304848 6.018391 3.312074 2.480210 4.955722 3.880630 2.707646 3.421492 2.090664 3.941724 4.262812 4.124884 5.066475 5.458634 2.597849 6.113943 4.879414 5.656085 2.200587 1.085672 4.699474 2.891374 4.433338 4.650299 4.548531 2.359739 2.425398 5.262771 6.558233 7.125881 3.690926 5.940928 4.324048 4.755694 5.225018 6.573798 6.100138 3.590921 0.000000 4.674011 6.695303 4.606531 6.180236 6.784175 5.625600 2.845786 2.136446 4.900309 6.472294 5.997051 4.698830 5.840003 6.000012 4.242554 6.378260 5.785364 8.001967 2.841716 4.180759 1.108433 5.951435 7.495605 4.488696 5.795034 4.691943 4.942377 6.573576 6.713235 6.894776 2.446095 6.399435 5.531462 4.947530 7.962917 8.437562 8.803174 2.955427 4.964922 0.000000 5.836390 6.380528 4.071810 6.090572 6.111385 5.946703 3.921634 2.091181 4.799483 6.195731 5.923918 6.073636 6.264036 6.800837 5.390629 6.493192 4.859056 7.241443 3.376605 4.519877 1.101014 5.803674 7.290698 6.070244 7.144450 5.905204 5.823516 7.477199 7.489553 7.016011 3.597034 5.223113 4.626435 4.094111 7.243421 7.468263 8.164157 2.397832 5.507672 1.787725 0.000000 4.191890 5.081431 4.597766 6.186820 5.522191 4.534020 2.937039 2.145729 4.920424 5.349445 4.705531 4.745177 4.620422 5.088283 4.284461 4.877025 4.567467 6.860629 2.901094 4.236564 1.109720 5.103506 6.410055 4.899605 5.790099 5.055062 4.635272 5.844523 5.724092 5.358537 2.292807 5.119961 4.627451 3.571059 7.040251 7.228168 7.623082 2.950383 5.029061 1.797531 1.783047 0.000000 C12H21N5O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2906999999998 AuxInfo=1/0/N:21,17,18,15,12,20,10,14,16,13,19,11,8,7,6,5,9,3,4,1,2/E:(2,3)(18,19)/CRV:6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1/rA:42SSO1O1NN2NNNCC3CC3CCC3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s2s6s10;s1;s6;s1s13;s7s12;s2s13;s5;s5;s7s8;s9s19;s8;s10;s10;s12;s12;s15;s15;s14;s14;s16;s7;s17;s17;s17;s18;s18;s18;s8;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2781775 0.2232700 0.1511427 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= 15576 NPrTT= 76747 LenC2= 13778 LenP2D= 42038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.73D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 257 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1688.31184747514 -1688.17781702044 0.134030454691 -1688.55381669837 -0.375999677928 -1688.08124339035 0.472573308026 -1688.72692245522 -0.645679064875 -1688.78225162192 -0.055329166694 -1688.79540427016 -0.013152648241 -1688.79788909877 -0.002484828615 -1688.79808819179 -0.000199093020 -1688.79810239528 -0.000014203491 -1688.79810954436 -0.000007149080 -1688.79802613420 0.000083410161 -1688.79802554714 0.000000587060 -1688.79802610533 -0.000000558192 -1688.79802642842 -0.000000323084 -1688.79802687409 -0.000000445669 -1688.79802687878 -0.000000004694 -1688.79802687923 -0.000000000450 -1688.79802687943 -0.000000000203 -1688.79802687939 0.000000000047 -1688.79802688 20 1.682501100041e+03 -8.168646191074e+03 2.699895483189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659646875. IVT= 239374 IEndB= 239374 NGot= 2818572288 MDV= 2168657834 LenX= 2168657834 LenY= 2168585569 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419904. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 6.45D+02 1.81D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 4.43D+02 5.08D+00. 126 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.05D+00 1.20D-01. 126 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.20D-03 2.69D-03. 86 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.18D-07 3.82D-05. 8 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.17D-11 4.70D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.73D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.170 -5.359 193.643 12.204 17.865 184.261 523.411 -11.957 342.894 54.045 66.170 417.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4036.300S 2017-04-14T20:49:07.000+02:00 -88.12851 -88.09857 -18.74929 -18.74658 -14.16418 -14.03938 -14.02920 -14.01837 -13.99949 -10.00832 -9.97616 -9.95939 -9.95294 -9.95128 -9.95110 -9.94762 -9.94244 -9.94021 -9.92611 -9.91003 -9.90336 -7.72920 -7.69902 -5.75056 -5.74640 -5.74152 -5.72240 -5.71761 -5.70821 -1.04745 -0.91544 -0.90193 -0.88889 -0.84255 -0.84185 -0.75785 -0.74177 -0.73912 -0.72201 -0.68545 -0.66688 -0.64584 -0.63472 -0.61035 -0.59501 -0.56489 -0.55944 -0.52666 -0.51846 -0.49632 -0.49514 -0.46917 -0.45330 -0.44828 -0.44195 -0.43055 -0.42774 -0.42317 -0.42083 -0.41468 -0.41041 -0.40920 -0.39212 -0.38740 -0.38457 -0.38161 -0.37130 -0.36641 -0.35887 -0.35421 -0.34977 -0.34080 -0.33281 -0.32996 -0.32564 -0.32082 -0.31612 -0.29306 -0.26110 -0.24305 -0.22834 -0.22482 -0.21878 -0.21791 -0.21176 -0.19466 -0.18783 -0.16952 -0.08015 -0.07353 -0.03858 -0.01336 -0.01013 0.01698 0.02585 0.03822 0.04667 0.06855 0.07633 0.08328 0.08661 0.09102 0.09786 0.10694 0.10743 0.11429 0.11992 0.12139 0.12746 0.12999 0.13327 0.13559 0.14145 0.15085 0.15184 0.16041 0.16285 0.16357 0.17000 0.17783 0.18610 0.19251 0.19510 0.20139 0.20546 0.21232 0.21726 0.22723 0.23040 0.24258 0.25033 0.25247 0.25493 0.26300 0.26777 0.27352 0.27775 0.28673 0.28945 0.30151 0.30346 0.30885 0.31517 0.31750 0.32552 0.32863 0.33882 0.34292 0.35166 0.35733 0.36499 0.37235 0.38319 0.38591 0.39908 0.40404 0.41227 0.42285 0.43100 0.43835 0.44458 0.45416 0.46055 0.47574 0.47832 0.48784 0.49686 0.50762 0.51460 0.53332 0.55715 0.56092 0.56949 0.57518 0.58124 0.59137 0.59580 0.61469 0.61901 0.62614 0.64198 0.64851 0.66784 0.68677 0.69356 0.71757 0.72323 0.74444 0.74887 0.75920 0.76383 0.77973 0.80183 0.81650 0.82405 0.83213 0.85448 0.86641 0.87396 0.89084 0.90848 0.91933 0.93740 0.95692 0.96397 0.97204 0.97552 0.99230 1.00692 1.02798 1.03968 1.04963 1.05646 1.06080 1.07575 1.08751 1.09052 1.10398 1.12781 1.13165 1.14945 1.15988 1.16439 1.19399 1.21413 1.22848 1.25505 1.26304 1.28403 1.32509 1.35699 1.37088 1.40983 1.44637 1.47164 1.48983 1.58629 1.62307 1.75225 5.09248 5.11180 5.13567 5.16685 5.22163 5.23609 7.39907 7.42922 22.34040 22.37254 22.45390 22.50344 22.53268 22.54717 22.57442 22.60772 22.61693 22.63582 22.65147 22.66386 31.36757 31.47364 31.51076 31.53951 31.55926 41.50638 41.58439 191.64730 191.67258 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.131312 0.309781 -0.345205 -0.277425 -0.093335 -0.048859 -0.365836 -0.399266 0.089716 -0.410366 -0.188396 -0.729485 0.528564 -0.820474 -0.320129 -0.725856 -0.640759 -0.610553 0.453500 -0.303678 -0.657942 0.260689 0.240986 0.272801 0.263990 0.239303 0.285777 0.270309 0.272549 0.278119 0.321706 0.222721 0.247415 0.224610 0.218141 0.223934 0.222116 0.357546 0.283983 0.240108 0.244214 0.233672 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 S S O O N N N N N C C C C C C C C C C C C 0.131312 0.309781 -0.345205 -0.277425 -0.093335 -0.048859 -0.044130 -0.041719 0.089716 0.091309 -0.188396 -0.192693 0.528564 -0.277617 0.204951 -0.447738 0.053988 0.053638 0.453500 -0.019695 0.060053 0.00000 2.59720797e+00 8.07590157e-01 6.21001524e-01 2.68170172e+02 -5.35927993e+00 1.93642667e+02 1.22036408e+01 1.78647768e+01 1.84260508e+02 -2.3245 0.0017 0.0017 0.0019 5.7583 8.6167 19.0712 25.3216 38.9218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7251 24.9565 38.9205 46.5897 55.1512 77.7191 85.7112 94.0476 99.8722 109.2865 120.5661 147.2763 157.8193 179.6658 201.3317 220.3377 223.7470 231.0457 232.9298 255.0003 260.9851 281.1509 310.3509 314.3993 324.5665 359.4610 368.7056 395.1017 416.2517 447.8086 496.7206 519.7965 549.5276 564.6048 573.6723 592.4800 611.6715 630.2164 648.1623 660.1450 675.2242 706.2190 712.1817 720.4579 788.4374 793.8239 813.9492 818.9946 838.0235 864.8683 886.2736 936.4772 967.4209 973.2807 989.9747 1030.4563 1037.5590 1038.6157 1088.1436 1093.4825 1112.5899 1115.3469 1132.4196 1136.9627 1142.2306 1160.1867 1168.8492 1174.0307 1214.7070 1219.8818 1232.1813 1242.3813 1263.6659 1270.4067 1273.8546 1294.2098 1311.0982 1344.1097 1349.7738 1366.5442 1411.5675 1424.3737 1428.2505 1435.3047 1440.1716 1445.2390 1453.9109 1461.4262 1464.3236 1474.0627 1476.3547 1478.7219 1482.7795 1496.1409 1499.5966 1513.9256 1525.5589 1571.3775 1628.8978 2893.1979 2900.8632 2909.5089 2947.3868 2965.4086 3005.3152 3016.3427 3017.2721 3028.9604 3032.6652 3032.7641 3038.2726 3080.2881 3084.9960 3103.3443 3106.5944 3116.0605 3144.0721 3232.6568 3244.0752 3441.1033 5.6344 5.4019 5.4912 4.0344 4.7313 3.6170 4.0627 5.2704 6.0077 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