Gaussian 09 GINC-KIMIK2080 CBGUSER 000126807 EM64L-G09RevD.01 7-Jul-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 214.896161 0 1 AuxInfo=1/0/N:8,9,1,6,7,3,4,5,2/E:(6,7)/CRV:2.3,5.1,8.1,9.4/rA:13BrP4OOO1OO1CC3HHHH/rB:;s2;s2;s2;;;s1s2;s6s7s8;s8;s3;s4;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21148.inp" -scrdir="/scratch/" chk=000126807.chk nprocshared=4 mem=3GB #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 000126807 1 2 3 4 5 6 7 8 9 10 11 12 13 79 31 16 16 16 16 16 12 12 1 1 1 1 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 3 4 6 6 7 8 8 8 3 4 5 8 11 12 9 13 9 9 10 1.9501 1.617 1.6169 1.5005 1.7872 0.981 0.9809 1.358 0.981 1.2243 1.5053 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 9 1 1 1 2 2 9 6 6 7 2 2 2 2 2 2 3 4 6 8 8 8 8 8 8 9 9 9 4 5 8 5 8 8 11 12 13 2 9 10 9 10 10 7 8 8 103.409 114.5355 104.0256 114.7703 104.6478 114.1416 118.9287 118.9316 111.8892 111.9543 105.7909 106.1404 114.9572 108.6502 108.9542 122.8664 112.8719 124.2571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 3 5 8 3 3 3 4 4 4 5 5 5 13 13 1 1 2 2 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 8 8 8 8 8 8 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 12 12 12 1 9 10 1 9 10 1 9 10 7 8 6 7 6 7 6 7 74.3205 -51.2919 -176.5621 -74.3602 51.1014 176.9873 64.7742 -174.4803 -52.1229 172.975 -66.2795 56.0779 -60.7467 59.9988 -177.6438 0.2839 179.5347 -83.5202 95.7185 152.4129 -28.3485 30.2193 -150.5421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63 100 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 13 13 13 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= 2145 NPrTT= 10481 LenC2= 2051 LenP2D= 7145. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 107 RedAO= T EigKep= 5.08D-03 NBF= 107 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 107 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00186 0.00282 0.01302 0.02210 0.04550 0.04802 0.06212 0.06860 0.08836 0.09777 0.11320 0.13923 0.14945 0.16187 0.16605 0.17912 0.21109 0.21668 0.23061 0.25213 0.27135 0.28982 0.34940 0.35426 0.38566 0.46707 0.48289 0.51287 0.52158 0.52455 0.72752 0.93279 RFO step: Lambda=-1.11830680D-07. 1 2 3 0.00197795 0.00000537 0.00000000 0.00000561 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3.78881 3.24637 3.27602 2.99609 3.58575 1.87060 1.87896 2.61317 1.88240 2.36743 2.87423 2.08101 1.73746 2.05672 1.67951 2.03556 1.80203 2.08792 2.01396 1.96224 1.92301 1.93095 1.92972 1.85032 1.93522 1.87576 1.93948 2.15701 1.94470 2.18127 1.51678 -0.70109 -2.94072 -3.10737 -0.87529 1.45178 1.51809 -2.61744 -0.49456 -2.99586 -0.84821 1.27467 -0.69940 1.44825 -2.71205 -0.04279 3.11972 -1.18032 1.98254 2.95451 -0.16582 0.86944 -2.25088 0.00002 -0.00006 0.00008 0.00003 0.00007 -0.00002 -0.00002 0.00006 -0.00001 -0.00003 -0.00006 -0.00002 -0.00005 0.00005 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00038 -0.00013 0.00054 -0.00005 -0.00015 0.00024 0.00001 -0.00002 -0.00025 -0.00009 -0.00046 0.00044 -0.00028 0.00000 -0.00009 0.00022 0.00053 0.00006 -0.00018 0.00006 -0.00045 -0.00014 0.00002 0.00008 0.00045 -0.00005 -0.00006 0.00011 -0.00532 -0.00523 -0.00554 0.00307 0.00328 0.00351 -0.00007 -0.00058 0.00002 -0.00064 -0.00115 -0.00054 -0.00054 -0.00105 -0.00045 -0.00025 -0.00028 -0.00113 -0.00115 -0.00091 -0.00093 -0.00131 -0.00133 0.00026 -0.00012 0.00013 0.00001 -0.00021 -0.00002 0.00003 0.00003 -0.00001 -0.00004 -0.00006 -0.00001 0.00000 0.00032 -0.00013 -0.00028 -0.00001 0.00009 0.00004 0.00011 0.00000 -0.00001 0.00012 0.00011 -0.00028 -0.00003 0.00009 0.00007 -0.00007 0.00000 -0.00135 -0.00119 -0.00138 0.00124 0.00148 0.00138 -0.00015 -0.00019 -0.00026 -0.00018 -0.00023 -0.00030 -0.00050 -0.00055 -0.00062 0.00000 0.00003 -0.00073 -0.00069 -0.00061 -0.00058 -0.00045 -0.00041 0.00024 -0.00016 0.00051 -0.00012 0.00034 -0.00007 -0.00012 0.00027 0.00000 -0.00006 -0.00031 -0.00010 -0.00046 0.00077 -0.00042 -0.00027 -0.00010 0.00031 0.00057 0.00017 -0.00018 0.00006 -0.00032 -0.00003 -0.00027 0.00005 0.00054 0.00002 -0.00012 0.00011 -0.00667 -0.00642 -0.00692 0.00431 0.00477 0.00489 -0.00022 -0.00077 -0.00024 -0.00082 -0.00138 -0.00084 -0.00104 -0.00160 -0.00107 -0.00025 -0.00024 -0.00186 -0.00184 -0.00152 -0.00151 -0.00176 -0.00175 3.78905 3.24621 3.27653 2.99597 3.58609 1.87054 1.87884 2.61344 1.88240 2.36737 2.87392 2.08091 1.73699 2.05749 1.67910 2.03529 1.80193 2.08823 2.01454 1.96241 1.92283 1.93101 1.92940 1.85029 1.93496 1.87582 1.94002 2.15703 1.94457 2.18138 1.51012 -0.70751 -2.94764 -3.10306 -0.87052 1.45667 1.51788 -2.61822 -0.49480 -2.99668 -0.84959 1.27382 -0.70044 1.44665 -2.71312 -0.04304 3.11948 -1.18218 1.98070 2.95299 -0.16732 0.86768 -2.25263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000029 0.007443 0.001979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.347248e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 3 4 6 6 7 8 8 8 3 4 5 8 11 12 9 13 9 9 10 2.005 1.7179 1.7336 1.5855 1.8975 0.9899 0.9943 1.3828 0.9961 1.2528 1.521 1.1012 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 3 4 4 5 2 2 9 1 1 1 2 2 9 6 6 7 2 2 2 2 2 2 3 4 6 8 8 8 8 8 8 9 9 9 4 5 8 5 8 8 11 12 13 2 9 10 9 10 10 7 8 8 99.5489 117.8416 96.229 116.6288 103.2485 119.6291 115.3917 112.4279 110.1806 110.6354 110.5651 106.0158 110.88 107.4734 111.1243 123.5877 111.4229 124.9776 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 4 5 8 3 5 8 3 3 3 4 4 4 5 5 5 13 13 1 1 2 2 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 8 8 8 8 8 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 11 11 11 12 12 12 1 9 10 1 9 10 1 9 10 7 8 6 7 6 7 6 86.9053 -40.1693 -168.4907 -178.0391 -50.1504 83.1809 86.9803 -149.9685 -28.3364 -171.6503 -48.5991 73.033 -40.0724 82.9787 -155.3892 -2.4517 178.747 -67.6275 113.5911 169.2808 -9.5006 49.8153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.896161 AuxInfo=1/0/N:8,9,1,6,7,3,4,5,2/E:(6,7)/CRV:2.3,5.1,8.1,9.4/rA:13BrP4OOO1OO1CC3HHHH/rB:;s2;s2;s2;;;s1s2;s6s7s8;s8;s3;s4;s6;/rC:;;;;;;;;;;;;; 0.000000 3.098936 0.000000 3.430971 1.616951 0.000000 4.460047 1.616903 2.538010 0.000000 3.538788 1.500536 2.623206 2.626608 0.000000 3.336147 3.943752 5.014871 4.214507 4.666518 0.000000 3.514287 3.075282 4.593172 3.468361 3.109598 2.268846 0.000000 1.950150 1.787230 2.685046 2.696309 2.763960 2.387236 2.416521 0.000000 2.768848 2.780328 4.062655 3.256975 3.329614 1.357986 1.224331 1.505254 0.000000 2.487724 2.375769 2.817043 2.862740 3.654820 2.470718 3.228564 1.094819 2.129550 0.000000 4.298090 2.260827 0.980960 2.926477 2.916088 5.940743 5.328104 3.617924 4.928210 3.773704 0.000000 5.296835 2.260739 2.926756 0.980865 2.919480 5.154837 4.205225 3.627702 4.162357 3.814098 2.995612 0.000000 4.130273 4.680169 5.883242 4.833067 5.231065 0.981032 2.391070 3.256924 1.949331 3.427609 6.780675 5.717742 0.000000 1.2038853 0.8528449 0.6061858 -18.73138 -10.07064 -9.99599 -6.49708 -4.71349 -4.71289 -4.71087 -1.06259 -1.03406 -0.97623 -0.97445 -0.91289 -0.81294 -0.71118 -0.64840 -0.58124 -0.55472 -0.49477 -0.46864 -0.44962 -0.42860 -0.41419 -0.38365 -0.36191 -0.36141 -0.35909 -0.31138 -0.30669 -0.30119 -0.27718 -0.26998 -0.25534 -0.24897 -0.24142 -0.11060 -0.04632 -0.01529 0.01042 0.02081 0.04091 0.05686 0.06009 0.07299 0.08309 0.08885 0.10904 0.13447 0.16479 0.19727 0.23615 0.27862 0.31423 0.34344 0.35238 0.37912 0.39244 0.41138 0.42783 0.44067 0.44473 0.46566 0.47496 0.49660 0.57385 0.59335 0.60378 0.60933 0.62700 0.66145 0.70365 0.72056 0.73177 0.76601 0.77955 0.79878 0.81035 0.82576 0.84814 0.89931 0.92423 0.93226 1.01276 1.04598 1.13323 1.38082 1.43916 1.54924 1.65316 1.70636 4.62259 4.65565 4.69569 6.10252 7.01966 22.35681 22.55584 41.40347 41.43097 41.46678 41.50568 41.54958 166.53890 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.51845 -18.83627 -18.80974 -18.80792 -18.78681 -18.73138 -10.07064 -9.99599 -6.49708 -4.71349 -4.71289 -4.71087 -1.06259 -1.03406 -0.97623 -0.97445 -0.91289 -0.81294 -0.71118 -0.64840 -0.58124 -0.55472 -0.49477 -0.46864 -0.44962 -0.42860 -0.41419 -0.38365 -0.36191 -0.36141 -0.35909 -0.31138 -0.30669 -0.30119 -0.27718 -0.26998 -0.25534 -0.24897 -0.24142 -0.11060 -0.04632 -0.01529 0.01042 0.02081 0.04091 0.05686 0.06009 0.07299 0.08309 0.08885 0.10904 0.13447 0.16479 0.19727 0.23615 0.27862 0.31423 0.34344 0.35238 0.37912 0.39244 0.41138 0.42783 0.44067 0.44473 0.46566 0.47496 0.49660 0.57385 0.59335 0.60378 0.60933 0.62700 0.66145 0.70365 0.72056 0.73177 0.76601 0.77955 0.79878 0.81035 0.82576 0.84814 0.89931 0.92423 0.93226 1.01276 1.04598 1.13323 1.38082 1.43916 1.54924 1.65316 1.70636 4.62259 4.65565 4.69569 6.10252 7.01966 22.35681 22.55584 41.40347 41.43097 41.46678 41.50568 41.54958 166.53890 -0.00007 0.00010 0.00003 0.00014 0.00009 0.00012 -0.00053 0.00010 -0.00049 -0.00013 0.00012 0.00018 0.01098 0.00765 0.00230 0.00538 0.02053 0.40375 0.42529 0.03698 0.11851 0.05752 -0.01620 0.02044 -0.13799 0.01020 -0.01248 0.08948 -0.01530 -0.01054 -0.00941 -0.00247 -0.00103 -0.00387 0.00190 -0.00469 -0.00089 -0.00829 -0.00094 -0.15152 -0.06789 -0.06836 0.02811 -0.04932 -0.01268 -0.03064 -0.01069 -0.01374 0.03246 0.00906 0.00090 -0.06178 -0.01323 -0.01920 -0.00756 0.07473 -0.10676 -0.02271 0.06111 -0.06305 0.09425 -0.08975 -0.00869 0.01432 -0.02807 -0.02878 0.00885 0.00738 -0.04211 -0.02704 0.04307 -0.04108 -0.04600 -0.00473 -0.04556 0.03445 -0.00836 -0.00470 0.04142 -0.01614 0.08389 0.01059 -0.00711 -0.00526 0.02051 -0.09923 0.00509 0.04964 0.03473 0.03594 -0.00931 0.04255 -0.04970 -0.02656 -0.16661 0.09827 -0.00455 -0.59519 -2.17309 0.05355 -0.03061 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0.00006 0.00023 0.00007 -0.00004 0.00010 0.00005 0.00013 0.00021 0.00005 -0.00002 0.00007 0.00460 0.07609 -0.08938 -0.04475 -0.04416 -0.01573 0.05348 -0.10183 -0.10428 -0.18496 -0.00467 0.04880 -0.02854 0.01069 0.07758 0.06303 -0.03549 0.00761 0.07212 -0.01996 -0.00894 -0.00140 -0.01755 0.01965 -0.00546 -0.00809 0.00122 -0.04614 -0.09874 0.01556 -0.09550 0.10993 -0.01599 0.04136 -0.07634 -0.06645 -0.09982 -0.03629 0.01563 -0.00858 0.03072 -0.02123 -0.01766 0.00788 -0.05685 0.00414 0.04502 -0.02580 0.09174 0.12231 0.01582 0.04043 0.03880 0.11310 -0.05165 -0.01681 -0.11577 0.14408 -0.16057 0.16616 -0.15963 0.19110 -0.12559 0.05206 0.22344 0.02834 0.09611 -0.07959 0.26012 -0.71172 -0.08785 0.08644 0.05234 0.85729 -0.01257 0.63340 -0.04724 0.26680 0.06233 0.02563 0.36581 0.22163 -0.00133 -0.01359 0.00867 -0.03072 -0.04747 -0.00491 -0.00569 0.00654 -0.00534 -0.01037 0.01277 -0.01450 -0.00271 0.00010 -0.00003 0.00057 -0.00039 0.00001 -0.00022 -0.00009 0.00047 0.00165 -0.00121 0.00023 0.00173 -0.00109 0.00922 -0.01516 -0.00962 -0.00626 -0.01002 0.02215 -0.03986 -0.04407 -0.08103 0.00394 0.04044 -0.01713 0.01020 0.03392 0.03410 -0.01409 0.00321 0.01436 -0.02833 0.00655 0.00498 -0.01618 0.00999 -0.01063 0.02055 0.01522 -0.11557 -0.42307 0.35739 -0.67124 0.67855 0.12556 0.05724 -0.66650 -0.40431 -0.57186 -0.17932 0.75932 -0.34502 -0.11936 0.01410 -0.13275 -0.07969 -0.02353 -0.13645 -0.09919 -0.18475 0.27198 0.31140 -0.01171 0.10403 0.00801 0.25236 -0.06983 -0.03327 -0.15287 -0.01755 -0.09854 0.16050 0.04078 0.12654 0.35356 -0.24259 -0.59454 -0.06420 -0.40155 0.36453 -0.77156 1.73443 0.00581 -0.51632 0.01369 -0.09211 -0.00078 0.28069 0.13300 0.17709 -0.07448 -0.00331 -0.18818 -0.27531 0.12786 -0.03280 0.03121 -0.14617 -0.15545 -0.00149 -0.02193 0.03355 -0.01441 0.00047 -0.00031 0.01320 -0.01851 0.00000 0.00032 0.00002 -0.00007 -0.00002 0.00000 0.00034 0.00006 0.00001 0.00003 0.00001 0.00004 0.08939 -0.01041 0.03763 -0.08204 0.00087 -0.03307 0.05633 0.13576 -0.16668 0.01952 -0.06078 -0.04875 -0.01318 -0.09803 0.00220 -0.00694 -0.06843 -0.10641 -0.02627 0.00598 0.01229 0.00731 0.01876 -0.00030 0.00521 0.01268 -0.00538 0.00181 -0.02660 0.05266 0.13137 0.10377 -0.00311 0.03402 0.04226 -0.09376 0.05390 0.00489 0.01490 -0.03881 0.05230 0.09137 0.04318 0.03935 0.00821 -0.03635 -0.00332 0.11093 0.09103 -0.05701 -0.06550 -0.01146 -0.01795 0.09240 0.03412 -0.03128 -0.00480 0.05586 -0.21833 -0.09818 0.13049 -0.21728 0.16816 -0.21394 0.14539 0.32965 0.13278 0.11836 -0.07816 0.00523 -0.35858 0.38572 0.69522 -0.28972 0.72205 0.33149 0.25837 -0.07722 0.13068 -0.48507 0.34247 -0.25201 -0.00063 -0.00584 -0.00155 0.00454 0.01758 -0.01503 0.00300 -0.00758 -0.02298 0.00770 0.01182 0.00256 -0.00018 0.00008 0.00040 -0.00011 0.00006 -0.00011 -0.00004 -0.00071 0.00153 0.00116 0.00014 0.00011 -0.00061 0.00747 -0.00034 -0.00325 0.00860 -0.00216 -0.02396 0.02441 0.05319 -0.07635 0.01080 -0.03620 -0.04582 -0.02037 -0.05145 -0.00416 0.00783 -0.03857 -0.07289 -0.01742 0.00643 0.02214 0.01175 0.02353 -0.00465 -0.00449 0.02992 -0.02159 0.00147 -0.08753 0.23714 0.81890 0.75669 0.04626 0.11995 0.22354 -0.67961 0.60409 0.26463 0.19079 -0.18215 0.48903 0.81391 -0.00263 0.08646 -0.24373 0.59056 -0.25343 0.22745 0.50140 -0.02167 -0.09861 0.00252 0.10247 0.32558 0.04529 0.31918 -0.05175 0.20257 0.07857 0.00742 0.00826 0.03490 0.11759 0.23600 -0.21860 -1.06711 -0.87367 -0.39998 0.32598 -0.26859 1.11444 -0.40256 -1.20603 -0.07120 -0.03138 0.00681 0.80169 -0.00481 0.04661 0.33207 -0.25017 0.19268 -0.03886 0.03133 -0.03617 -0.07681 0.01570 0.00987 -0.07832 -0.01232 -0.00028 -0.00239 0.00163 0.00295 -0.01590 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 P 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21781 0.77578 1.37224 0.96042 1.30437 0.50999 0.19519 0.43424 0.02053 0.02402 0.02240 0.74218 1.22743 0.95198 1.02918 1.04449 0.09003 1.83301 1.82940 1.83428 0.16460 0.16617 0.16423 0.60331 0.55276 0.61097 0.36728 0.29316 0.14122 1.13215 0.85970 0.92011 0.94213 1.01579 1.22299 1.27680 0.27853 0.49763 0.53164 1.13215 0.85970 0.91979 0.93937 1.15529 1.11161 1.24821 0.44368 0.36119 0.51715 1.13256 0.85914 0.95688 0.99535 1.19272 1.18145 1.00989 0.47110 0.45892 0.31192 1.13227 0.85946 0.95157 0.86810 1.02370 1.23223 1.22267 0.21342 0.44149 0.43334 1.13253 0.85914 0.98091 0.84171 1.29137 1.04201 1.05165 0.42805 0.27956 0.25813 1.17417 0.81408 0.69852 0.93642 0.91539 0.80863 0.97143 0.18412 0.11485 0.32241 1.17454 0.81408 0.80527 0.14915 0.84571 0.81590 0.81443 0.07371 0.12900 0.08027 0.49977 0.11784 0.46496 0.12455 0.46442 0.12233 0.47310 0.12943 1.0168 -0.6836 3.7208 3.9173 -45.8726 -67.5399 -78.2690 -2.7604 3.8197 -5.4093 18.0212 -3.6461 -14.3751 -2.7604 3.8197 -5.4093 6.5685 -60.1266 15.0949 2.4353 -43.4566 17.6848 -12.2459 -12.7070 0.5848 0.1981 -604.1076 -645.2448 -294.3061 74.7521 20.1866 -3.2101 -5.2384 3.9123 22.2995 -247.7143 -240.0968 -165.3690 -23.8535 2.5428 12.4757 0 0 0 0 0 0 0 0 0 0 0 0 0 214.896161 AuxInfo=1/0/N:8,9,1,6,7,3,4,5,2/E:(6,7)/CRV:2.3,5.1,8.1,9.4/rA:13BrP4OOO1OO1CC3HHHH/rB:;s2;s2;s2;;;s1s2;s6s7s8;s8;s3;s4;s6;/rC:;;;;;;;;;;;;; 0.000000 3.209645 0.000000 3.726421 1.717906 0.000000 4.652060 1.733596 2.635269 0.000000 3.597256 1.585461 2.830010 2.825401 0.000000 3.285745 4.072801 4.981098 4.334585 5.022918 0.000000 3.844953 3.017746 4.500356 2.908017 3.615702 2.323460 0.000000 2.004953 1.897497 2.694267 2.848437 3.014763 2.400419 2.463228 0.000000 2.911290 2.823317 4.004242 3.121412 3.718929 1.382830 1.252789 1.520978 0.000000 2.539854 2.463337 2.586902 3.131988 3.834960 2.622288 3.222375 1.101224 2.175623 0.000000 4.513080 2.321518 0.989880 3.076029 3.026519 5.940704 5.265959 3.630140 4.899521 3.576440 0.000000 4.981129 2.304184 3.546411 0.994304 3.025982 4.285644 2.439528 3.216257 3.044072 3.690440 3.979847 0.000000 4.138820 4.779586 5.831350 4.825489 5.624584 0.996121 2.422338 3.276199 1.963383 3.563535 6.767883 4.589676 0.000000 1.1452348 0.7953612 0.5635415 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= 106 106 106 106 106 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2145 NPrTT= 10481 LenC2= 2045 LenP2D= 7090. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 107 RedAO= T EigKep= 5.03D-03 NBF= 107 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 107 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= 106 106 106 106 106 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -808.258972637062 -807.658886441389 0.600086195673 -808.423041624833 -0.764155183444 -808.634498742389 -0.211457117556 -808.704743912626 -0.070245170237 -808.721236808983 -0.016492896357 -808.722996609923 -0.001759800940 -808.723422417253 -0.000425807330 -808.723469536870 -0.000047119617 -808.723472267495 -0.000002730625 -808.723473060299 -0.000000792804 -808.723473188940 -0.000000128641 -808.723473197254 -0.000000008314 -808.723473197419 -0.000000000166 -808.723473197420 -0.000000000001 -808.723473197 15 7.980001447658e+02 -3.041737245826e+03 8.677783383905e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17677658. IVT= 54207 IEndB= 54207 NGot= 402653184 MDV= 385903447 LenX= 385903447 LenY= 385891557 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= 5778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.00053818e-01 -2.68951937e-01 1.46386553e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 35 15 8 8 8 8 8 6 6 1 1 1 1 0.000416470 0.020400339 -0.008704847 -0.020560004 0.006692263 -0.005417969 0.032862525 0.042998403 0.032383969 -0.004204540 -0.047410346 0.041485125 0.018616695 -0.014476901 -0.090465835 -0.006706974 0.016104070 0.026398000 -0.001324215 -0.025197231 -0.028797761 -0.023944728 0.007714231 0.036491931 0.011262843 -0.001511352 0.000526822 -0.001275622 0.002422611 0.004397431 0.003128480 0.004267306 -0.001889507 -0.000908144 -0.005957049 -0.000804497 -0.007362788 -0.006046343 -0.005602862 0.090465835 0.024004149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.762529654731 -808.762545456110 -0.000015801379 -808.762541836795 0.000003619315 -808.762545952371 -0.000004115575 -808.762546011983 -0.000000059613 -808.762546033665 -0.000000021682 -808.762546035266 -0.000000001601 -808.762546035516 -0.000000000251 -808.762546035537 -0.000000000021 -808.762546035526 0.000000000012 -808.762546036 10 7.969629595520e+02 -3.005223136760e+03 8.500840627592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17677658. IVT= 54207 IEndB= 54207 NGot= 402653184 MDV= 385903447 LenX= 385903447 LenY= 385891557 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= 5778 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 O O O O O O O O O O O O O O O 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 -76.522981 -18.854973 -18.815612 -18.813730 -18.807545 -18.763717 -10.092032 -10.011490 -6.493501 -4.710426 -4.709999 -4.708114 -1.065990 -0.992352 -0.984580 -0.950637 -0.897300 -0.800800 -0.710821 -0.636177 -0.575597 -0.514847 -0.488793 -0.461944 -0.458257 -0.451753 -0.405139 -0.388141 -0.379618 -0.361502 -0.335636 -0.321595 -0.308048 -0.298732 -0.291102 -0.270994 -0.268170 -0.258088 -0.255626 -0.130995 -0.070970 -0.047589 -0.018841 -0.004264 0.019183 0.038817 0.048428 0.054253 0.065727 0.070324 0.084693 0.116847 0.152591 0.169065 0.215844 0.263814 0.305422 0.335791 0.344538 0.357636 0.387534 0.407816 0.415409 0.434745 0.438746 0.446620 0.459044 0.469877 0.551975 0.582346 0.598882 0.615258 0.621723 0.638943 0.674539 0.721365 0.724829 0.753099 0.761108 0.786665 0.790568 0.821530 0.844325 0.871000 0.906181 0.952388 1.002908 1.035772 1.115547 1.326427 1.449725 1.520316 1.602951 1.663099 4.591801 4.626045 4.661466 5.995221 6.713116 22.322459 22.535423 41.366792 41.407904 41.444985 41.474003 41.491665 166.508037 106.133208 29.115756 29.117075 29.117788 29.117806 29.118744 15.958215 15.955501 15.607375 14.673270 14.672788 14.675931 2.512519 2.583212 2.816129 2.757930 2.855653 0.990596 1.265465 2.067246 2.044577 1.750653 1.714158 1.845252 2.178863 1.722031 2.178244 1.571541 2.307116 2.073865 2.427791 2.352335 2.239342 2.116362 1.855411 1.247288 1.413413 2.077576 2.253454 1.825009 2.628314 2.459058 2.352296 1.813783 1.918459 0.814648 1.101640 0.960977 1.674909 1.174138 1.497978 2.702626 1.781625 1.798425 1.763895 1.512396 1.436402 2.006513 1.527873 1.967272 2.281425 2.280420 1.995004 2.441490 2.029480 1.660713 1.989243 2.304540 2.455149 2.640564 2.636166 2.471327 2.533441 2.532440 2.480861 2.782892 2.715415 2.682164 2.751123 2.724202 2.570069 3.151323 3.113227 2.753411 2.926304 2.594719 2.743256 2.813793 2.823526 4.766390 4.991875 4.858079 5.060351 5.106010 11.384040 11.478823 11.512080 20.449383 8.280474 57.396043 57.387028 105.857292 105.854656 105.850862 105.846206 105.845665 431.358971 7.969629595520D+02 PT1581S Fri Jul 7 08:56:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br P O O O O O C C H H H H 0.162990 1.354352 -0.677468 -0.688149 -0.569931 -0.378271 -0.165063 -0.940014 0.297952 0.382392 0.410483 0.413251 0.397474 0.00000 -18.76372 -10.09203 -10.01149 -6.49350 -4.71043 -4.71000 -4.70811 -1.06599 -0.99235 -0.98458 -0.95064 -0.89730 -0.80080 -0.71082 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.52298 -18.85497 -18.81561 -18.81373 -18.80754 -18.76372 -10.09203 -10.01149 -6.49350 -4.71043 -4.71000 -4.70811 -1.06599 -0.99235 -0.98458 -0.95064 -0.89730 -0.80080 -0.71082 -0.63618 -0.57560 -0.51485 -0.48879 -0.46194 -0.45826 -0.45175 -0.40514 -0.38814 -0.37962 -0.36150 -0.33564 -0.32160 -0.30805 -0.29873 -0.29110 -0.27099 -0.26817 -0.25809 -0.25563 -0.13100 -0.07097 -0.04759 -0.01884 -0.00426 0.01918 0.03882 0.04843 0.05425 0.06573 0.07032 0.08469 0.11685 0.15259 0.16906 0.21584 0.26381 0.30542 0.33579 0.34454 0.35764 0.38753 0.40782 0.41541 0.43475 0.43875 0.44662 0.45904 0.46988 0.55198 0.58235 0.59888 0.61526 0.62172 0.63894 0.67454 0.72137 0.72483 0.75310 0.76111 0.78666 0.79057 0.82153 0.84432 0.87100 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21888 0.77438 1.35597 1.04133 1.23140 0.51016 0.27706 0.39587 0.02150 0.02149 0.02239 0.74227 1.22729 0.95400 1.02770 1.04296 0.25261 1.83082 1.82778 1.83077 0.16546 0.16642 0.16459 0.56958 0.52753 0.57747 0.35822 0.30467 0.13096 1.13236 0.85952 0.93695 0.95555 1.03061 1.21304 1.19703 0.30847 0.52177 0.51778 1.13240 0.85946 0.94107 0.95606 1.25624 1.00243 1.16790 0.53484 0.30604 0.49972 1.13276 0.85900 0.97131 1.00326 1.16960 1.18722 0.94561 0.48229 0.48303 0.33081 1.13236 0.85936 0.95714 0.88613 1.01243 1.20360 1.23080 0.21791 0.40527 0.46606 1.13256 0.85914 0.97801 0.85904 1.27851 1.06007 1.03113 0.45244 0.23648 0.34678 1.17438 0.81403 0.70004 0.95253 0.87044 0.80533 0.92619 0.17835 0.13776 0.29085 1.17465 0.81408 0.80968 0.18004 0.82693 0.86092 0.74195 0.05999 0.08497 0.12595 0.49398 0.11859 0.46617 0.12686 0.46319 0.12890 0.46757 0.13482 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br P O O O O O C C H H H H 0.129581 1.298893 -0.673077 -0.656158 -0.564879 -0.371063 -0.234154 -0.849899 0.320826 0.387438 0.406975 0.407906 0.397612 0.00000 -7.93076078e-01 -1.82894652e-01 9.37404913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0158 -0.4649 2.3826 3.1554 -56.1837 -68.1613 -77.0742 4.9056 2.0291 -1.9175 10.9561 -1.0216 -9.9345 4.9056 2.0291 -1.9175 -29.2907 -60.4199 23.8061 -8.7364 -20.3825 20.0290 -27.4067 -13.3295 -0.6481 9.0745 -724.1466 -691.8432 -330.6947 151.3637 34.2537 12.4225 39.8140 28.1744 62.4143 -295.6518 -253.8992 -172.1992 12.4823 -1.8349 18.5067 0 -808.762546 4.509E-9 4.963E-5 8.1455663,-0.7595266,-7.3860397,3.6471844,1.5085843,-1.4256301 C01 [X(C2H4Br1O5P1)] -0.7930761 -0.1828947 0.9374049 @ -0.000011194 0.000020317 -0.000002871 0.000071322 0.000151877 -0.000059814 -0.000032793 -0.000051711 -0.000028069 0.000032999 -0.000071758 0.000060060 -0.000015904 -0.000048682 -0.000031185 -0.000053763 0.000015756 0.000038915 -0.000004206 0.000023514 0.000020596 -0.000120093 -0.000030358 0.000083319 0.000092126 -0.000011001 -0.000081167 0.000018412 -0.000006782 -0.000016986 -0.000012749 -0.000006221 0.000022546 0.000020665 0.000022448 -0.000008031 0.000015180 -0.000007398 0.000002686 214.896161 AuxInfo=1/0/N:8,9,1,6,7,3,4,5,2/E:(6,7)/CRV:2.3,5.1,8.1,9.4/rA:13BrP4OOO1OO1CC3HHHH/rB:;s2;s2;s2;;;s1s2;s6s7s8;s8;s3;s4;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000126807 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C2H4BrO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.896161 0 1 AuxInfo=1/0/N:8,9,1,6,7,3,4,5,2/E:(6,7)/CRV:2.3,5.1,8.1,9.4/rA:13BrP4OOO1OO1CC3HHHH/rB:;s2;s2;s2;;;s1s2;s6s7s8;s8;s3;s4;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13974.inp" -scrdir="/scratch/" chk=000126807-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000126807 1 2 3 4 5 6 7 8 9 10 11 12 13 79 31 16 16 16 16 16 12 12 1 1 1 1 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 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 (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| 0.000302 0.000077 0.042791 0.016865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.540327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 549.4136296122 107 239 107 39 39 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 214.896161 AuxInfo=1/0/N:8,9,1,6,7,3,4,5,2/E:(6,7)/CRV:2.3,5.1,8.1,9.4/rA:13BrP4OOO1OO1CC3HHHH/rB:;s2;s2;s2;;;s1s2;s6s7s8;s8;s3;s4;s6;/rC:;;;;;;;;;;;;; 0.000000 3.209645 0.000000 3.726420 1.717905 0.000000 4.652060 1.733596 2.635268 0.000000 3.597256 1.585462 2.830010 2.825401 0.000000 3.285745 4.072800 4.981096 4.334584 5.022917 0.000000 3.844954 3.017745 4.500354 2.908016 3.615702 2.323460 0.000000 2.004954 1.897497 2.694267 2.848437 3.014763 2.400418 2.463227 0.000000 2.911290 2.823317 4.004242 3.121411 3.718929 1.382830 1.252789 1.520978 0.000000 2.539854 2.463337 2.586902 3.131988 3.834961 2.622287 3.222375 1.101224 2.175624 0.000000 4.513080 2.321518 0.989881 3.076029 3.026519 5.940703 5.265958 3.630141 4.899521 3.576440 0.000000 4.981129 2.304184 3.546410 0.994304 3.025981 4.285644 2.439528 3.216256 3.044072 3.690440 3.979846 0.000000 4.138819 4.779585 5.831349 4.825488 5.624583 0.996121 2.422338 3.276198 1.963383 3.563535 6.767882 4.589676 0.000000 C2H4BrO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 214.896161 AuxInfo=1/0/N:8,9,1,6,7,3,4,5,2/E:(6,7)/CRV:2.3,5.1,8.1,9.4/rA:13BrP4OOO1OO1CC3HHHH/rB:;s2;s2;s2;;;s1s2;s6s7s8;s8;s3;s4;s6;/rC:;;;;;;;;;;;;; 1.1452349 0.7953613 0.5635416 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= 2145 NPrTT= 10481 LenC2= 2045 LenP2D= 7090. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 107 RedAO= T EigKep= 5.03D-03 NBF= 107 NBsUse= 107 1.00D-06 EigRej= -1.00D+00 NBFU= 107 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= 106 106 106 106 106 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -808.301144292267 -807.480274949523 0.820869342744 -808.348835960143 -0.868561010620 -808.619502431428 -0.270666471284 -808.732690385162 -0.113187953734 -808.757825487165 -0.025135102003 -808.761664801495 -0.003839314330 -808.762194244618 -0.000529443123 -808.762511544075 -0.000317299457 -808.762523261679 -0.000011717603 -808.762530048935 -0.000006787256 -808.762530478886 -0.000000429952 -808.762530493711 -0.000000014824 -808.762530495881 -0.000000002170 -808.762530496031 -0.000000000150 -808.762530496041 -0.000000000010 -808.762530496036 0.000000000005 -808.762530496 17 7.969630214966e+02 -3.005223289966e+03 8.500841083615e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17677830. IVT= 54379 IEndB= 54379 NGot= 939524096 MDV= 922774187 LenX= 922774187 LenY= 922762297 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= 5778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523855 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17655066. 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= 5778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.31D-15 2.38D-09 XBig12= 1.29D+02 4.51D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.31D-15 2.38D-09 XBig12= 5.60D+01 2.11D+00. 39 vectors produced by pass 2 Test12= 6.31D-15 2.38D-09 XBig12= 3.61D-01 7.57D-02. 39 vectors produced by pass 3 Test12= 6.31D-15 2.38D-09 XBig12= 2.60D-04 2.28D-03. 34 vectors produced by pass 4 Test12= 6.31D-15 2.38D-09 XBig12= 8.06D-08 4.14D-05. 7 vectors produced by pass 5 Test12= 6.31D-15 2.38D-09 XBig12= 6.28D-12 3.72D-07. 3 vectors produced by pass 6 Test12= 6.31D-15 2.38D-09 XBig12= 1.86D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.89D-15 Solved reduced A of dimension 200 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.711 7.361 78.556 1.359 -1.498 59.111 148.766 32.373 134.348 10.608 -10.210 137.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT280.300S Fri Jul 7 08:58:27 2017 -76.52298 -18.85497 -18.81561 -18.81373 -18.80754 -18.76372 -10.09203 -10.01149 -6.49350 -4.71043 -4.71000 -4.70812 -1.06599 -0.99235 -0.98458 -0.95064 -0.89730 -0.80080 -0.71082 -0.63618 -0.57560 -0.51485 -0.48879 -0.46195 -0.45826 -0.45175 -0.40514 -0.38814 -0.37962 -0.36150 -0.33563 -0.32160 -0.30805 -0.29873 -0.29110 -0.27099 -0.26817 -0.25809 -0.25563 -0.13099 -0.07097 -0.04759 -0.01884 -0.00426 0.01918 0.03882 0.04843 0.05426 0.06573 0.07032 0.08470 0.11685 0.15259 0.16904 0.21584 0.26376 0.30545 0.33580 0.34453 0.35768 0.38751 0.40775 0.41539 0.43475 0.43879 0.44665 0.45905 0.46992 0.55198 0.58235 0.59889 0.61526 0.62173 0.63894 0.67455 0.72138 0.72483 0.75309 0.76110 0.78667 0.79055 0.82153 0.84432 0.87101 0.90619 0.95238 1.00290 1.03577 1.11555 1.32642 1.44974 1.52031 1.60296 1.66309 4.59180 4.62606 4.66147 5.99522 6.71312 22.32246 22.53542 41.36679 41.40790 41.44498 41.47400 41.49166 166.50804 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br P O O O O O C C H H H H 0.129602 1.298885 -0.673061 -0.656170 -0.564859 -0.371043 -0.234149 -0.849907 0.320783 0.387430 0.406980 0.407899 0.397609 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br P O O O O O C C 0.129602 1.298885 -0.266081 -0.248272 -0.564859 0.026566 -0.234149 -0.462477 0.320783 0.00000 -3.91746202e-01 8.65146813e-01 -7.99596077e-01 8.47114707e+01 7.36142650e+00 7.85560628e+01 1.35948246e+00 -1.49777609e+00 5.91114166e+01 -5.4256 -0.0014 0.0009 0.0018 4.0455 8.6722 28.6310 59.4487 119.7711 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5697 59.3462 119.7680 141.0076 150.3416 175.8708 242.7118 253.1955 293.4402 308.2096 352.3721 378.7792 426.6327 498.7648 582.3942 626.9313 676.9421 714.3791 734.0531 770.4658 894.5927 1010.0607 1040.9622 1061.4004 1085.2653 1136.2010 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