Gaussian 09 GINC-KIMIK2100 CBGUSER 000144848 EM64L-G09RevD.01 21-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 131.0200674 0 1 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:12PFFNC3C3C3C3HHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30922.inp" -scrdir="/scratch/" chk=000144848.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144848 1 2 3 4 5 6 7 8 9 10 11 12 31 19 19 14 12 12 12 12 1 1 1 1 30.9737634 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 4 4 5 5 6 6 7 7 8 2 3 4 5 6 7 9 8 10 8 11 12 1.5809 1.5809 1.7173 1.3705 1.3704 1.3772 1.0827 1.3775 1.0827 1.4168 1.081 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 4 4 7 4 4 8 5 5 8 6 6 7 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 4 4 5 6 6 7 9 9 8 10 10 8 11 11 7 12 12 94.6226 99.9452 99.9414 125.1967 125.2282 109.5751 107.842 121.7743 130.3836 107.834 121.883 130.2829 107.375 125.6393 126.9858 107.3739 125.6317 126.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 1 1 6 6 1 1 5 5 4 4 9 9 4 4 10 10 5 5 11 11 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 5 6 5 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 12 119.9964 -59.934 -143.4691 36.6004 -179.9006 0.0601 0.0391 179.9998 179.9108 0.0344 -0.0289 -179.9053 -0.0335 179.9719 -179.9896 0.0158 0.0076 -179.96 179.87 -0.0976 0.0161 179.9831 -179.9895 -0.0225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 12 12 12 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= 1830 NPrTT= 9224 LenC2= 1750 LenP2D= 6335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.12D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.01814 0.02043 0.02149 0.02245 0.02280 0.03519 0.05147 0.12826 0.15571 0.15885 0.16004 0.16071 0.19247 0.22386 0.23121 0.23278 0.25516 0.26095 0.31259 0.35685 0.35801 0.35922 0.36299 0.40661 0.43794 0.48007 0.51073 0.54610 0.61096 RFO step: Lambda=-8.59850519D-08. 1 2 0.00023471 0.00000007 0.00000105 0.00000105 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 D24 3.29423 3.29336 3.33947 2.68736 2.67234 2.62534 2.05743 2.62767 2.05415 2.73936 2.05797 2.05830 1.62314 1.71486 1.70997 2.14222 2.24181 1.89916 1.87883 2.11877 2.28559 1.87859 2.11230 2.29229 1.88153 2.19215 2.20950 1.88667 2.18909 2.20743 2.29909 -0.84031 -2.33953 0.80426 -3.14045 0.00159 -0.00067 3.14137 3.14055 -0.00354 0.00090 3.14000 0.00018 -3.14103 3.14127 0.00006 -0.00078 3.14028 -3.13953 0.00154 0.00038 -3.14068 3.14159 0.00053 0.00000 0.00005 0.00001 -0.00015 -0.00011 0.00001 -0.00002 0.00001 -0.00001 -0.00008 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00006 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00020 0.00028 0.00019 -0.00032 -0.00017 0.00007 -0.00001 0.00001 -0.00004 -0.00015 -0.00006 -0.00001 0.00002 -0.00008 0.00002 -0.00001 -0.00017 0.00017 -0.00012 0.00009 0.00003 -0.00004 -0.00009 0.00013 0.00007 0.00001 -0.00008 -0.00007 0.00001 0.00006 0.00023 -0.00012 0.00023 -0.00011 -0.00014 -0.00038 0.00015 -0.00010 0.00006 0.00022 -0.00024 -0.00009 0.00001 -0.00012 0.00028 0.00016 0.00024 0.00019 0.00007 0.00002 -0.00016 -0.00011 -0.00003 0.00002 -0.00019 -0.00012 0.00008 -0.00013 -0.00010 0.00002 -0.00004 0.00008 0.00001 -0.00007 0.00003 -0.00004 0.00000 -0.00005 0.00000 0.00016 -0.00016 0.00000 0.00013 0.00004 -0.00017 -0.00006 0.00002 0.00004 -0.00015 0.00006 0.00010 0.00009 -0.00005 -0.00004 0.00018 -0.00027 0.00017 -0.00028 -0.00022 -0.00042 0.00014 -0.00006 0.00029 0.00035 -0.00011 -0.00005 -0.00012 -0.00007 0.00010 0.00015 0.00003 0.00006 -0.00004 -0.00001 0.00005 0.00003 0.00000 -0.00002 0.00001 0.00016 0.00028 -0.00045 -0.00027 0.00008 -0.00005 0.00009 -0.00002 -0.00022 -0.00003 -0.00005 0.00001 -0.00014 0.00002 0.00016 -0.00032 0.00017 0.00001 0.00013 -0.00014 -0.00011 -0.00007 0.00017 -0.00008 0.00006 0.00002 0.00002 -0.00004 0.00002 0.00040 -0.00038 0.00040 -0.00039 -0.00036 -0.00081 0.00029 -0.00016 0.00035 0.00057 -0.00035 -0.00013 -0.00011 -0.00019 0.00039 0.00031 0.00028 0.00025 0.00003 0.00001 -0.00010 -0.00008 -0.00003 -0.00001 3.29425 3.29353 3.33974 2.68691 2.67207 2.62542 2.05738 2.62776 2.05413 2.73915 2.05794 2.05824 1.62315 1.71472 1.70999 2.14238 2.24148 1.89932 1.87883 2.11890 2.28545 1.87849 2.11223 2.29247 1.88145 2.19222 2.20952 1.88668 2.18905 2.20746 2.29949 -0.84070 -2.33913 0.80387 -3.14081 0.00078 -0.00038 3.14121 3.14090 -0.00297 0.00055 3.13987 0.00007 -3.14122 -3.14153 0.00037 -0.00051 3.14054 -3.13950 0.00154 0.00027 -3.14076 3.14156 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000032 0.000658 0.000235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.256611e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 4 4 5 5 6 6 7 7 8 2 3 4 5 6 7 9 8 10 8 11 12 1.7432 1.7428 1.7672 1.4221 1.4141 1.3893 1.0887 1.3905 1.087 1.4496 1.089 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 3 1 1 5 4 4 7 4 4 8 5 5 8 6 6 7 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 4 4 5 6 6 7 9 9 8 10 10 8 11 11 7 12 12 92.999 98.2541 97.9743 122.7402 128.446 108.8137 107.649 121.3965 130.9545 107.6355 121.0256 131.3387 107.8038 125.6012 126.5951 108.0981 125.4254 126.4765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 3 3 1 1 6 6 1 1 5 5 4 4 9 9 4 4 10 10 5 5 11 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 5 6 5 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 131.7281 -48.1463 -134.0451 46.0805 -179.9345 0.0911 -0.0384 179.9872 179.9402 -0.2028 0.0518 179.9088 0.0104 -179.968 -180.0184 0.0032 -0.0448 179.9249 -179.8816 0.0882 0.0216 -179.9477 179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 131.0200674 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:12PFFNC3C3C3C3HHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 1.580876 0.000000 1.580929 2.324079 0.000000 1.717334 2.527085 2.527055 0.000000 2.746064 3.626693 3.769829 1.370541 0.000000 2.746302 3.108732 2.934558 1.370370 2.239378 0.000000 3.887059 4.559969 4.633972 2.220762 1.377222 2.251732 0.000000 3.887267 4.311342 4.234530 2.220739 2.251522 1.377504 1.416776 0.000000 2.970052 3.969381 4.213383 2.147911 1.082740 3.263503 2.236367 3.316305 0.000000 2.972455 3.028163 2.679943 2.148876 3.264086 1.082748 3.316225 2.235742 4.233327 0.000000 4.878401 5.564581 5.680190 3.264420 2.190926 3.299525 1.080972 2.240200 2.709126 4.340390 0.000000 4.878630 5.170301 5.046722 3.264321 3.299298 2.191083 2.240253 1.080938 4.340634 2.707804 2.717546 0.000000 4.1452365 1.1967181 1.1274832 -9.93216 -9.90041 -9.89998 -6.47204 -4.69030 -4.68862 -4.67991 -1.18055 -1.13050 -0.93585 -0.74251 -0.68146 -0.62079 -0.53891 -0.52611 -0.50913 -0.48562 -0.44229 -0.42984 -0.40539 -0.39997 -0.38745 -0.37924 -0.37008 -0.36022 -0.34975 -0.28003 -0.24231 -0.20556 -0.05530 -0.02749 -0.00016 0.03062 0.05017 0.10494 0.12752 0.13975 0.15334 0.16189 0.18120 0.24150 0.26247 0.26970 0.31154 0.31881 0.33647 0.34678 0.35758 0.36360 0.36726 0.40169 0.40337 0.41092 0.42829 0.44298 0.44927 0.54549 0.59780 0.61234 0.61794 0.64274 0.68544 0.75302 0.79171 0.81795 0.84190 0.85488 0.87282 0.90374 0.94892 0.97348 1.04518 1.09628 1.15036 1.17821 1.34285 1.41231 1.47505 1.93406 4.60104 4.62093 4.69884 6.16734 22.33787 22.46049 22.60129 22.73534 31.43032 52.79970 52.98852 166.51999 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 O|O|O|O|O|O|O|O|O|O|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 -76.49566 -24.30309 -24.29769 -14.06132 -9.93667 -9.93216 -9.90041 -9.89998 -6.47204 -4.69030 -4.68862 -4.67991 -1.18055 -1.13050 -0.93585 -0.74251 -0.68146 -0.62079 -0.53891 -0.52611 -0.50913 -0.48562 -0.44229 -0.42984 -0.40539 -0.39997 -0.38745 -0.37924 -0.37008 -0.36022 -0.34975 -0.28003 -0.24231 -0.20556 -0.05530 -0.02749 -0.00016 0.03062 0.05017 0.10494 0.12752 0.13975 0.15334 0.16189 0.18120 0.24150 0.26247 0.26970 0.31154 0.31881 0.33647 0.34678 0.35758 0.36360 0.36726 0.40169 0.40337 0.41092 0.42829 0.44298 0.44927 0.54549 0.59780 0.61234 0.61794 0.64274 0.68544 0.75302 0.79171 0.81795 0.84190 0.85488 0.87282 0.90374 0.94892 0.97348 1.04518 1.09628 1.15036 1.17821 1.34285 1.41231 1.47505 1.93406 4.60104 4.62093 4.69884 6.16734 22.33787 22.46049 22.60129 22.73534 31.43032 52.79970 52.98852 166.51999 0.39763 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11313 0.00011 0.00091 0.00289 0.01103 0.00060 0.00456 -0.01117 0.00042 0.02079 -0.00067 0.00786 0.00036 0.00017 0.00765 -0.00177 0.00048 -0.00199 0.00491 -0.00148 0.00064 0.00070 -0.00112 0.01583 0.00161 0.00006 0.00030 0.00414 0.00047 -0.00044 0.01858 0.00269 -0.00072 -0.00450 0.00228 -0.01273 -0.00004 0.00735 -0.00120 0.00083 -0.01420 0.00154 0.00074 -0.00093 -0.00092 0.00640 -0.00712 0.00008 0.00112 -0.00104 0.00054 0.00002 0.00126 -0.00044 -0.00662 0.00501 0.00398 -0.00173 0.00334 -0.00510 -0.00880 -0.00235 0.00546 0.00115 -0.00332 0.00472 0.00115 0.00510 -0.00265 0.00129 -0.00087 0.00063 -0.00252 -0.00054 -0.00133 0.00260 0.00281 0.00730 -0.00017 0.10808 -0.00051 0.00002 -0.00008 0.00004 -0.00003 0.00013 -0.00013 -1.51672 0.66912 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.31658 0.00033 0.00260 0.00819 0.03226 0.00177 0.01335 -0.03300 0.00126 0.06143 -0.00202 0.02318 0.00101 0.00047 0.02279 -0.00521 0.00141 -0.00591 0.01458 -0.00441 0.00189 0.00209 -0.00331 0.04728 0.00481 0.00019 0.00090 0.01220 0.00144 -0.00133 0.05541 0.00799 -0.00212 -0.01326 0.00682 -0.03753 -0.00014 0.02145 -0.00367 0.00238 -0.04077 0.00440 0.00210 -0.00289 -0.00269 0.01777 -0.02017 0.00024 0.00331 -0.00292 0.00157 0.00027 0.00377 -0.00121 -0.01850 0.01432 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4.306220 0.000000 4.960308 5.788198 5.795341 3.323323 2.208521 3.350759 1.089030 2.273680 2.737597 4.398706 0.000000 5.002493 5.261623 5.243204 3.316652 3.345706 2.208087 2.272674 1.089204 4.394374 2.740762 2.746366 0.000000 3.6588399 1.1063281 1.0671742 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= 95 95 95 95 95 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1830 NPrTT= 9224 LenC2= 1744 LenP2D= 6255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.29D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -749.759281222074 -749.755282067660 0.003999154414 -749.943864726625 -0.188582658965 -749.945717068257 -0.001852341633 -749.961479571748 -0.015762503491 -749.961852572336 -0.000373000587 -749.961877119772 -0.000024547436 -749.961880908252 -0.000003788479 -749.962005561623 -0.000124653371 -749.962005675614 -0.000000113991 -749.962005663909 0.000000011706 -749.962005697433 -0.000000033525 -749.962005699163 -0.000000001730 -749.962005699424 -0.000000000261 -749.962005699432 -0.000000000008 -749.962005699436 -0.000000000004 -749.962005699 16 7.481297450512e+02 -2.686649579006e+03 7.320162630735e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808416. IVT= 47566 IEndB= 47566 NGot= 2818572288 MDV= 2807683227 LenX= 2807683227 LenY= 2807673570 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47846426e-01 -4.33896886e-01 2.32936335e-01 1 2 3 4 5 6 7 8 9 10 11 12 15 9 9 7 6 6 6 6 1 1 1 1 -0.027744585 -0.124070927 0.055941248 0.031252647 0.022602533 -0.095217868 0.029536769 0.086157531 0.042786139 0.014186938 0.007099355 0.000809144 -0.013116030 -0.030935643 0.007622861 -0.001892920 0.033169210 -0.009525824 -0.017192413 -0.012549519 0.002126730 -0.008917278 0.017715510 -0.004764295 0.000436155 -0.003731636 0.001144601 0.001777699 0.002683529 -0.000236100 -0.004836852 -0.002226892 0.000325810 -0.003490129 0.004086948 -0.001012446 0.124070927 0.034787002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.995992773333 -749.996031219150 -0.000038445817 -749.996023782837 0.000007436313 -749.996033314188 -0.000009531351 -749.996033581138 -0.000000266950 -749.996033584406 -0.000000003268 -749.996033584923 -0.000000000517 -749.996033584957 -0.000000000034 -749.996033584965 -0.000000000009 -749.996033585 9 7.470522856415e+02 -2.647246088506e+03 7.132868432700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808416. IVT= 47566 IEndB= 47566 NGot= 2818572288 MDV= 2807683227 LenX= 2807683227 LenY= 2807673570 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= 4656 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 O O O O O O O O O O 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 -76.502913 -24.279900 -24.279366 -14.072529 -9.948450 -9.943388 -9.913149 -9.912038 -6.471478 -4.689541 -4.689046 -4.682014 -1.100875 -1.071640 -0.913523 -0.735085 -0.677117 -0.614282 -0.535152 -0.514565 -0.498670 -0.447885 -0.414861 -0.402636 -0.394091 -0.382769 -0.367220 -0.357813 -0.353658 -0.348429 -0.340635 -0.297693 -0.244113 -0.210706 -0.090978 -0.073990 -0.020440 -0.003235 0.019224 0.094291 0.114689 0.131984 0.138696 0.147178 0.168397 0.236765 0.249983 0.264734 0.305522 0.316174 0.326091 0.329314 0.348701 0.357491 0.363676 0.386586 0.392730 0.401082 0.414438 0.418532 0.439658 0.536814 0.586530 0.590764 0.599346 0.617381 0.692609 0.743932 0.811618 0.837354 0.843508 0.859881 0.872536 0.898759 0.950310 0.953621 1.032737 1.087559 1.145771 1.163893 1.329496 1.395001 1.402804 1.902883 4.566006 4.606355 4.654290 6.115969 22.322968 22.445766 22.585247 22.704327 31.413519 52.774008 52.969953 166.449540 106.132080 37.170500 37.170555 22.045991 15.957837 15.957615 15.956743 15.956381 15.609738 14.675671 14.674488 14.684367 3.626937 3.924303 1.886822 1.804138 1.674638 2.335889 1.502349 1.564012 1.821100 2.745475 1.852870 1.715014 2.047424 1.608203 1.739456 2.635984 1.445084 3.021462 3.221973 2.687427 1.459701 1.213916 2.329896 2.628686 1.725357 3.078649 1.465477 1.357216 1.164880 1.195186 1.454159 1.561938 1.566161 1.146992 1.173803 1.469795 1.635034 1.398710 1.980752 1.594589 1.319882 2.340236 1.815033 2.043570 1.750513 2.158734 1.996120 2.115710 2.264259 2.329660 2.565751 2.273835 2.354821 3.162162 3.255388 2.797948 2.894929 3.427804 2.878971 3.429072 3.004423 2.964625 3.510533 3.218014 3.237517 2.965564 2.947590 2.677920 3.496546 2.853162 5.999795 6.351788 11.437101 11.476415 11.453983 25.319510 57.402900 57.400090 57.401521 57.384683 80.076312 135.466693 135.437857 431.272838 7.470522856415D+02 PT357.300S 2017-07-21T23:43:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 P F F N C C C C H H H H 1.205037 -0.409240 -0.409226 -0.573117 -0.169046 -0.142262 -0.274913 -0.275196 0.263796 0.275941 0.254067 0.254157 0.00000 -9.94339 -9.91315 -9.91204 -6.47148 -4.68954 -4.68905 -4.68201 -1.10088 -1.07164 -0.91352 -0.73509 -0.67712 -0.61428 -0.53515 -0.51456 -0.49867 -0.44789 -0.41486 -0.40264 -0.39409 -0.38277 -0.36722 -0.35781 -0.35366 -0.34843 -0.34064 -0.29769 -0.24411 -0.21071 -0.09098 -0.07399 -0.02044 -0.00323 0.01922 0.09429 0.11469 0.13198 0.13870 0.14718 0.16840 0.23677 0.24998 0.26473 0.30552 0.31617 0.32609 0.32931 0.34870 0.35749 0.36368 0.38659 0.39273 0.40108 0.41444 0.41853 0.43966 0.53681 0.58653 0.59076 0.59935 0.61738 0.69261 0.74393 0.81162 0.83735 0.84351 0.85988 0.87254 0.89876 0.95031 0.95362 1.03274 1.08756 1.14577 1.16389 1.32950 1.39500 1.40280 1.90288 4.56601 4.60636 4.65429 6.11597 22.32297 22.44577 22.58525 22.70433 31.41352 52.77401 52.96995 166.44954 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 O|O|O|O|O|O|O|O|O|O|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 -76.50291 -24.27990 -24.27937 -14.07253 -9.94845 -9.94339 -9.91315 -9.91204 -6.47148 -4.68954 -4.68905 -4.68201 -1.10088 -1.07164 -0.91352 -0.73509 -0.67712 -0.61428 -0.53515 -0.51456 -0.49867 -0.44789 -0.41486 -0.40264 -0.39409 -0.38277 -0.36722 -0.35781 -0.35366 -0.34843 -0.34064 -0.29769 -0.24411 -0.21071 -0.09098 -0.07399 -0.02044 -0.00323 0.01922 0.09429 0.11469 0.13198 0.13870 0.14718 0.16840 0.23677 0.24998 0.26473 0.30552 0.31617 0.32609 0.32931 0.34870 0.35749 0.36368 0.38659 0.39273 0.40108 0.41444 0.41853 0.43966 0.53681 0.58653 0.59076 0.59935 0.61738 0.69261 0.74393 0.81162 0.83735 0.84351 0.85988 0.87254 0.89876 0.95031 0.95362 1.03274 1.08756 1.14577 1.16389 1.32950 1.39500 1.40280 1.90288 4.56601 4.60636 4.65429 6.11597 22.32297 22.44577 22.58525 22.70433 31.41352 52.77401 52.96995 166.44954 0.39763 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11319 0.00002 0.00055 0.00240 0.00841 0.00009 0.00493 -0.01147 0.00071 0.02240 0.00007 0.00570 -0.00927 0.00004 0.00621 0.00328 0.00522 -0.00008 -0.00020 0.00357 -0.00082 0.00012 -0.00001 0.01450 -0.00011 0.00000 0.00011 0.00810 0.00004 -0.01657 -0.00002 0.00017 -0.00220 -0.00621 -0.00298 -0.00783 -0.00091 0.00623 -0.00133 0.00006 -0.01262 0.00017 0.00352 0.00017 0.00099 -0.00587 -0.00922 0.00173 0.00001 -0.00044 0.00001 -0.00125 -0.00259 0.00001 -0.00019 -0.00444 -0.01042 0.00247 0.00270 0.00140 -0.00779 0.00044 0.00764 0.00019 -0.00541 0.00637 0.00074 0.00386 -0.00206 0.00091 -0.00143 0.00060 -0.00184 -0.00047 -0.00012 0.00195 0.00010 -0.00639 0.00341 0.10809 -0.00055 0.00007 0.00005 0.00003 -0.00002 0.00001 0.00005 -1.51652 0.66913 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.31672 0.00007 0.00159 0.00681 0.02464 0.00028 0.01445 -0.03391 0.00211 0.06620 0.00020 0.01687 -0.02732 0.00011 0.01851 0.00980 0.01561 -0.00024 -0.00063 0.01067 -0.00244 0.00034 -0.00003 0.04334 -0.00033 0.00001 0.00031 0.02410 0.00012 -0.04949 -0.00006 0.00042 -0.00651 -0.01831 -0.00878 -0.02301 -0.00265 0.01806 -0.00381 0.00017 -0.03603 0.00049 0.01002 0.00049 0.00291 -0.01689 -0.02577 0.00475 0.00002 -0.00094 0.00001 -0.00347 -0.00747 0.00004 -0.00076 -0.01243 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74282 1.22640 0.96473 1.01829 1.16481 0.69066 1.82389 1.82983 1.82073 0.16857 0.16523 0.16874 0.46077 0.55253 0.41569 0.12604 0.30617 0.17291 1.13106 0.86137 1.01895 0.96359 1.35643 1.34343 1.19046 0.53681 0.53601 0.48099 1.13106 0.86137 1.01890 0.96375 1.35864 1.22411 1.30785 0.53739 0.48573 0.53039 1.15935 0.83100 0.83083 0.79364 0.98095 0.98367 1.09110 0.24679 0.22333 0.46058 1.17440 0.81438 0.76136 0.43020 0.82345 0.90417 0.85470 -0.00153 0.12853 0.25362 1.17441 0.81436 0.76426 0.42983 0.91697 0.82625 0.83688 0.05609 0.07733 0.22404 1.17439 0.81429 0.75583 0.50099 0.93402 0.87977 0.80169 0.13566 0.02398 0.23926 1.17440 0.81427 0.75626 0.50507 0.90754 0.90470 0.80203 0.05241 0.09875 0.24421 0.51126 0.22888 0.50954 0.21129 0.51153 0.23759 0.51140 0.23694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 P F F N C C C C H H H H 1.181188 -0.419098 -0.419192 -0.601232 -0.143281 -0.120413 -0.259897 -0.259640 0.259856 0.279169 0.250884 0.251657 0.00000 -6.53238714e-01 -7.23770654e-01 2.16716812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6604 -1.8396 0.5508 2.5386 -52.7955 -46.9471 -57.9337 -3.6310 1.1916 -3.4523 -0.2368 5.6117 -5.3749 -3.6310 1.1916 -3.4523 -48.0731 13.9734 -2.1780 -11.5574 -2.4879 0.5234 -10.3789 2.5775 -3.1878 0.1203 -920.9145 -233.0699 -169.6091 3.6509 -2.3800 22.9831 4.0543 -5.7091 14.1924 -192.4882 -216.8877 -70.9348 -8.0993 -6.3775 3.4323 0 -749.9960336 7.585E-9 5.568E-5 -0.1760182,4.1721612,-3.996143,-2.699547,0.8859296,-2.5667339 C01 [X(C4H4F2N1P1)] -0.6532387 -0.7237707 0.2167168 @ 0.000002947 -0.000014723 -0.000005077 0.000001661 0.000002820 -0.000001294 0.000016100 0.000047789 0.000021906 -0.000215709 -0.000041591 -0.000050826 0.000151707 0.000102670 0.000011603 0.000072639 -0.000051831 0.000055030 -0.000010056 0.000055928 -0.000011897 -0.000035815 -0.000082700 0.000001145 -0.000010835 0.000011516 -0.000011269 0.000005009 -0.000014708 0.000000030 0.000010602 0.000003542 -0.000001452 0.000011750 -0.000018712 -0.000007899 131.0200674 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:12PFFNC3C3C3C3HHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000144848 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H4F2NP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 131.0200674 0 1 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:12PFFNC3C3C3C3HHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4740.inp" -scrdir="/scratch/" chk=000144848-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 000144848 1 2 3 4 5 6 7 8 9 10 11 12 31 19 19 14 12 12 12 12 1 1 1 1 30.9737634 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 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 (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| 0.000183 0.000063 0.018254 0.005652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.048074e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 436.9109049261 96 220 96 34 34 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 131.0200674 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:12PFFNC3C3C3C3HHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 1.743233 0.000000 1.742773 2.528640 0.000000 1.767169 2.654481 2.648519 0.000000 2.804196 3.862499 3.872691 1.422089 0.000000 2.868860 3.169238 3.145701 1.414142 2.306343 0.000000 3.966406 4.756529 4.759300 2.269447 1.389270 2.299389 0.000000 3.993646 4.421228 4.407842 2.263793 2.294117 1.390503 1.449610 0.000000 2.997247 4.249102 4.270301 2.195655 1.088747 3.335132 2.257939 3.366530 0.000000 3.106338 2.989507 2.946944 2.183114 3.332731 1.087010 3.370644 2.260928 4.306221 0.000000 4.960308 5.788199 5.795341 3.323322 2.208521 3.350758 1.089030 2.273679 2.737598 4.398705 0.000000 5.002493 5.261623 5.243204 3.316652 3.345706 2.208086 2.272675 1.089204 4.394374 2.740761 2.746366 0.000000 C4H4F2NP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 131.0200674 AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:12PFFNC3C3C3C3HHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;/rC:;;;;;;;;;;;; 3.6588397 1.1063279 1.0671740 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= 1830 NPrTT= 9224 LenC2= 1744 LenP2D= 6255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.29D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -749.762657327808 -749.651657155564 0.111000172245 -749.979269211193 -0.327612055630 -749.974545655467 0.004723555727 -749.995011422871 -0.020465767405 -749.995814315909 -0.000802893037 -749.995874680434 -0.000060364525 -749.995882796262 -0.000008115828 -749.995884382482 -0.000001586220 -749.996015105280 -0.000130722798 -749.996015089818 0.000000015462 -749.996015192449 -0.000000102632 -749.996015252027 -0.000000059578 -749.996015254096 -0.000000002068 -749.996015254308 -0.000000000213 -749.996015254327 -0.000000000019 -749.996015254331 -0.000000000004 -749.996015254 17 7.470521806344e+02 -2.647245818224e+03 7.132867174087e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808380. IVT= 47530 IEndB= 47530 NGot= 939524096 MDV= 928635071 LenX= 928635071 LenY= 928625414 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= 4656 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11782557. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.41D-15 2.56D-09 XBig12= 2.00D+02 9.95D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.41D-15 2.56D-09 XBig12= 3.10D+01 1.61D+00. 36 vectors produced by pass 2 Test12= 5.41D-15 2.56D-09 XBig12= 3.66D-01 1.15D-01. 36 vectors produced by pass 3 Test12= 5.41D-15 2.56D-09 XBig12= 5.35D-04 4.69D-03. 32 vectors produced by pass 4 Test12= 5.41D-15 2.56D-09 XBig12= 2.03D-07 1.31D-04. 6 vectors produced by pass 5 Test12= 5.41D-15 2.56D-09 XBig12= 9.76D-12 4.35D-07. 1 vectors produced by pass 6 Test12= 5.41D-15 2.56D-09 XBig12= 1.17D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 183 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.275 2.054 66.723 0.121 0.549 40.873 185.447 0.515 130.522 0.059 1.001 75.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT184.700S 2017-07-21T23:44:14.000+02:00 -76.50292 -24.27990 -24.27937 -14.07254 -9.94845 -9.94340 -9.91314 -9.91204 -6.47147 -4.68954 -4.68904 -4.68202 -1.10088 -1.07164 -0.91352 -0.73508 -0.67712 -0.61428 -0.53515 -0.51457 -0.49867 -0.44789 -0.41486 -0.40264 -0.39409 -0.38277 -0.36722 -0.35781 -0.35366 -0.34843 -0.34064 -0.29770 -0.24411 -0.21071 -0.09098 -0.07401 -0.02044 -0.00324 0.01922 0.09429 0.11469 0.13198 0.13869 0.14718 0.16839 0.23677 0.24995 0.26472 0.30551 0.31615 0.32608 0.32932 0.34869 0.35747 0.36367 0.38658 0.39272 0.40105 0.41446 0.41852 0.43966 0.53681 0.58653 0.59075 0.59938 0.61738 0.69261 0.74390 0.81162 0.83736 0.84351 0.85987 0.87254 0.89875 0.95032 0.95362 1.03273 1.08754 1.14577 1.16389 1.32949 1.39499 1.40281 1.90288 4.56588 4.60615 4.65411 6.11593 22.32297 22.44576 22.58525 22.70433 31.41351 52.77401 52.96995 166.44952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 P F F N C C C C H H H H 1.181133 -0.419085 -0.419181 -0.601173 -0.143343 -0.120439 -0.259844 -0.259632 0.259869 0.279167 0.250863 0.251665 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 P F F N C C C C 1.181133 -0.419085 -0.419181 -0.601173 0.116526 0.158728 -0.008980 -0.007967 0.00000 6.30792267e-01 -7.73400960e-01 -3.67070053e-02 9.72750594e+01 2.05362317e+00 6.67232531e+01 1.20504660e-01 5.49150591e-01 4.08727650e+01 -15.9685 -9.2949 -2.1606 -0.0024 -0.0012 0.0014 34.0818 102.2892 153.1446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3462 102.2829 153.1380 255.6930 261.9508 352.9698 503.4071 596.4417 599.6756 665.7127 682.7732 693.5387 725.7249 848.1213 853.5060 891.1658 916.3073 1034.9498 1063.8216 1076.2602 1172.0501 1228.3606 1271.2797 1390.3588 1456.1910 1533.1045 3207.3863 3218.4984 3237.4591 3255.4186 5.0416 7.5890 6.7657 8.8292 11.3237 9.9131 12.8110 3.2485 3.1304 14.7240 1.3105 21.9738 1.2353 1.3060 5.8238 1.3652 3.3787 1.8000 1.3517 1.4748 3.6578 2.1583 1.7925 2.8266 4.0265 4.6976 1.0889 1.0945 1.1050 1.1087 0.0033 0.0468 0.0935 0.3401 0.4578 0.7277 1.9128 0.6809 0.6633 3.8446 0.3599 6.2273 0.3833 0.5535 2.4996 0.6388 1.6714 1.1360 0.9013 1.0065 2.9605 1.9187 1.7068 3.2193 5.0306 6.5053 6.6001 6.6800 6.8235 6.9226 1.4396 0.1539 7.3318 2.9927 10.1425 3.8590 112.6693 2.4424 5.7896 102.9124 8.0232 98.7067 160.9829 0.4729 0.1309 0.0263 0.1258 82.2322 19.2406 89.6994 105.4673 14.7537 3.5478 0.4771 50.9820 2.5578 4.0681 0.8906 0.5667 4.8249 15 9 9 7 6 6 6 6 1 1 1 1 0.00 0.00 0.07 0.01 0.19 -0.09 -0.01 -0.19 -0.10 0.00 0.00 0.10 0.00 0.01 -0.22 0.00 -0.01 0.30 0.00 0.00 -0.20 0.00 0.00 0.13 0.00 0.01 -0.41 0.00 -0.01 0.57 0.00 0.01 -0.39 0.00 -0.01 0.24 0.00 0.00 -0.03 0.30 0.10 0.02 -0.30 -0.10 0.01 0.00 0.01 -0.31 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 -0.01 0.25 0.00 -0.01 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