Gaussian 09 GINC-KIMIK2069 CBGUSER 000068032 EM64L-G09RevD.01 1-Jun-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 154.5473032 0 1 AuxInfo=1/0/N:6,8,7,1,3,5,4,2/CRV:6.1,8.3/rA:14ClS3FOO1CCCHHHHHH/rB:s1;;s2;s2;;s4s6;s3s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18919.inp" -scrdir="/scratch/" chk=000068032.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 000068032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 19 16 16 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 6 6 6 6 7 7 8 8 2 4 5 8 7 7 8 9 10 11 12 13 14 2.0091 1.6119 1.5004 1.3594 1.4209 1.5221 1.5166 1.0969 1.0968 1.0971 1.0969 1.0939 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 2 7 7 7 8 8 9 4 4 4 6 6 11 3 3 3 6 6 13 2 2 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 5 7 8 9 10 9 10 10 6 11 12 11 12 12 6 13 14 13 14 14 99.2775 99.3237 107.5954 114.6234 111.8771 110.1023 110.079 109.7594 109.8126 104.9859 108.851 109.7484 110.1883 109.7974 109.3659 108.879 109.2056 107.8156 107.8355 111.4785 111.482 108.8883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 2 2 2 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 7 7 6 11 12 4 11 12 4 11 12 4 11 12 3 13 14 3 13 14 3 13 14 -102.9453 -162.9451 -59.9997 179.9981 -59.8146 60.0729 179.3348 59.1779 -60.2314 56.9979 -63.1591 177.4316 -58.2767 -178.4337 62.157 179.7168 60.6892 -61.2289 -57.7506 -176.7782 61.3037 57.1764 -61.8512 176.2307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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 14 14 14 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= 2346 NPrTT= 11210 LenC2= 2110 LenP2D= 7032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 6.16D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00492 0.00551 0.01210 0.03859 0.05020 0.05458 0.05772 0.05946 0.06046 0.07938 0.08242 0.10325 0.11333 0.12011 0.13456 0.16006 0.16481 0.21772 0.22126 0.22672 0.24166 0.25499 0.28520 0.30447 0.31237 0.34022 0.34038 0.34058 0.34170 0.34366 0.35943 0.41119 0.45859 0.51347 0.62196 RFO step: Lambda=-2.89946129D-07. 1 2 3 0.00174290 0.00000360 0.00000000 0.00000197 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4.58143 3.44444 3.03407 2.76205 2.81318 2.90056 2.89757 2.08649 2.08602 2.09231 2.09346 2.09000 2.09043 1.71344 1.83656 1.87027 2.00989 1.93243 1.91467 1.91563 1.90860 1.90902 1.88278 1.83239 1.91752 1.88651 1.95619 1.96006 1.90853 1.88877 1.86516 1.86482 1.95873 1.95887 1.92224 -1.89869 -1.38999 0.50870 -2.96554 -0.85896 1.22239 -3.12657 1.07575 -1.08088 1.04851 -1.03236 3.09420 -1.01731 -3.09818 1.02837 -3.13382 1.09553 -1.08033 -1.02211 -3.07595 1.03137 1.03619 -1.01764 3.08968 0.00005 0.00018 0.00012 -0.00018 -0.00024 0.00003 -0.00004 -0.00004 -0.00003 -0.00001 -0.00006 -0.00005 -0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00006 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00053 0.00068 -0.00018 -0.00008 -0.00014 -0.00008 0.00006 0.00002 0.00004 0.00006 0.00005 0.00003 0.00004 -0.00060 -0.00022 0.00016 -0.00016 -0.00005 0.00009 -0.00009 0.00010 0.00003 -0.00008 0.00019 0.00009 0.00021 -0.00019 -0.00014 -0.00013 0.00005 0.00004 -0.00001 -0.00007 0.00002 -0.00003 0.00042 -0.00319 -0.00361 0.00212 0.00205 0.00207 0.00102 0.00089 0.00131 0.00086 0.00074 0.00116 0.00096 0.00084 0.00126 -0.00022 -0.00026 -0.00017 -0.00007 -0.00011 -0.00003 -0.00009 -0.00014 -0.00005 0.00016 0.00032 0.00024 -0.00023 -0.00052 0.00025 -0.00016 -0.00011 -0.00009 -0.00002 -0.00019 -0.00013 -0.00013 0.00025 -0.00009 -0.00013 0.00009 -0.00010 0.00009 0.00012 -0.00009 -0.00015 0.00013 0.00011 -0.00012 -0.00023 0.00021 0.00010 -0.00008 0.00003 -0.00005 0.00000 0.00005 -0.00006 0.00004 0.00004 -0.00053 -0.00056 0.00121 0.00145 0.00115 0.00009 0.00005 -0.00007 0.00021 0.00017 0.00005 -0.00008 -0.00011 -0.00023 0.00030 0.00032 0.00028 0.00029 0.00030 0.00027 0.00030 0.00032 0.00028 0.00069 0.00099 0.00006 -0.00031 -0.00066 0.00018 -0.00010 -0.00009 -0.00005 0.00004 -0.00014 -0.00010 -0.00009 -0.00035 -0.00031 0.00003 -0.00007 -0.00015 0.00018 0.00004 0.00001 -0.00012 0.00004 0.00030 -0.00003 -0.00002 0.00001 -0.00004 -0.00021 0.00009 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00045 -0.00372 -0.00418 0.00333 0.00350 0.00322 0.00110 0.00094 0.00124 0.00107 0.00091 0.00121 0.00088 0.00073 0.00103 0.00009 0.00006 0.00011 0.00022 0.00019 0.00024 0.00021 0.00018 0.00023 4.58211 3.44543 3.03413 2.76174 2.81252 2.90074 2.89747 2.08640 2.08598 2.09235 2.09332 2.08990 2.09034 1.71309 1.83626 1.87030 2.00982 1.93229 1.91485 1.91567 1.90861 1.90890 1.88282 1.83268 1.91749 1.88650 1.95620 1.96002 1.90832 1.88886 1.86516 1.86481 1.95870 1.95883 1.92224 -1.89823 -1.39371 0.50452 -2.96221 -0.85545 1.22561 -3.12547 1.07669 -1.07964 1.04958 -1.03145 3.09540 -1.01643 -3.09745 1.02940 -3.13374 1.09558 -1.08023 -1.02189 -3.07576 1.03162 1.03640 -1.01747 3.08991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000053 0.008566 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.629116e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 6 6 6 6 7 7 8 8 2 4 5 8 7 7 8 9 10 11 12 13 14 2.4244 1.8227 1.6056 1.4616 1.4887 1.5349 1.5333 1.1041 1.1039 1.1072 1.1078 1.106 1.1062 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A19 A20 A21 A22 1 1 4 2 7 7 7 8 8 9 4 4 4 6 6 11 3 3 3 6 6 13 2 2 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 5 7 8 9 10 9 10 10 6 11 12 11 12 12 6 13 14 13 14 14 98.1729 105.2273 107.1587 115.1583 110.7203 109.7027 109.7574 109.3545 109.3788 107.8754 104.988 109.8657 108.0891 112.0812 112.3032 109.3506 108.2188 106.8661 106.8463 112.2271 112.2348 110.1363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 5 2 2 2 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 7 7 6 11 12 4 11 12 4 11 12 4 11 12 3 13 14 3 13 14 3 13 -108.7869 -79.6405 29.1464 -169.9128 -49.2145 70.0375 -179.1393 61.6358 -61.9301 60.0751 -59.1497 177.2844 -58.2877 -177.5126 58.9215 -179.5548 62.7692 -61.8986 -58.5628 -176.2388 59.0934 59.3693 -58.3067 -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|-DE/DX = 0.0|-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 0 154.5473032 AuxInfo=1/0/N:6,8,7,1,3,5,4,2/CRV:6.1,8.3/rA:14ClS3FOO1CCCHHHHHH/rB:s1;;s2;s2;;s4s6;s3s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 2.009143 0.000000 7.409664 6.202131 0.000000 2.771145 1.611939 4.740579 0.000000 2.695275 1.500365 6.535064 2.512297 0.000000 5.087759 3.888819 2.346201 2.394499 4.372458 0.000000 4.109484 2.554618 3.698084 1.420939 2.988142 1.522131 0.000000 6.484333 5.071116 1.359426 3.749396 5.335668 1.516629 2.517423 0.000000 5.201134 4.163930 2.598060 2.630906 4.961371 1.096856 2.160468 2.151287 0.000000 5.015684 4.170513 2.594531 2.640424 4.509256 1.096777 2.160114 2.151903 1.740163 0.000000 4.588223 2.785617 4.003680 2.067930 3.360694 2.156818 1.097149 2.757457 2.514473 3.067068 0.000000 4.364412 2.794335 3.999100 2.073192 2.631023 2.151150 1.096926 2.759135 3.063035 2.500961 1.784884 0.000000 6.707755 5.252871 1.988591 4.093286 5.203817 2.170617 2.792029 1.093862 3.071591 2.519698 3.132556 2.583721 0.000000 6.852760 5.251460 1.988927 4.089342 5.613669 2.170749 2.796369 1.093980 2.515549 3.071941 2.586573 3.147441 1.779917 0.000000 4.5068488 0.4696275 0.4416277 -9.98692 -9.98427 -9.92139 -9.20637 -7.89008 -7.03192 -7.01796 -7.01752 -5.90983 -5.90942 -5.89999 -1.11794 -1.08718 -0.98998 -0.82856 -0.75546 -0.67851 -0.60108 -0.57364 -0.51220 -0.48884 -0.47674 -0.45497 -0.44683 -0.41955 -0.41274 -0.38816 -0.34753 -0.34251 -0.32305 -0.30238 -0.29752 -0.29196 -0.28340 -0.27717 -0.25135 -0.11263 -0.04625 0.01274 0.04454 0.06768 0.07973 0.10723 0.13111 0.15257 0.17863 0.18263 0.19429 0.21059 0.23233 0.25914 0.26406 0.27321 0.32504 0.34434 0.35442 0.39228 0.42659 0.44744 0.46938 0.47146 0.50755 0.56556 0.58677 0.62041 0.62952 0.64668 0.69512 0.75117 0.76818 0.79977 0.81520 0.84497 0.87363 0.91193 0.96054 0.96757 0.97985 1.01889 1.02281 1.09640 1.11678 1.13850 1.25554 1.41661 1.62531 1.89691 4.94065 5.01186 5.04773 5.84246 5.84613 5.89825 7.17285 8.53771 22.41775 22.52326 22.61277 41.41400 41.48398 52.96223 191.40244 217.40082 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 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 -100.72277 -88.28751 -24.26279 -18.82660 -18.78459 -9.98692 -9.98427 -9.92139 -9.20637 -7.89008 -7.03192 -7.01796 -7.01752 -5.90983 -5.90942 -5.89999 -1.11794 -1.08718 -0.98998 -0.82856 -0.75546 -0.67851 -0.60108 -0.57364 -0.51220 -0.48884 -0.47674 -0.45497 -0.44683 -0.41955 -0.41274 -0.38816 -0.34753 -0.34251 -0.32305 -0.30238 -0.29752 -0.29196 -0.28340 -0.27717 -0.25135 -0.11263 -0.04625 0.01274 0.04454 0.06768 0.07973 0.10723 0.13111 0.15257 0.17863 0.18263 0.19429 0.21059 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0.12226 -0.77194 -0.44491 0.28965 -0.28958 -0.64905 0.72557 -1.39358 0.72477 0.76399 -0.29167 -1.08491 -0.69184 -0.06045 1.17109 0.85522 0.35997 0.28800 -0.56458 -0.24964 0.36643 -0.16820 -0.11927 -0.19811 -0.01002 -0.18181 0.00085 -0.61964 0.25883 -0.17254 0.41001 -0.32123 -0.99295 0.24438 0.22592 1.29548 -0.32028 -0.16791 -1.05929 -0.94275 -1.34765 1.33115 1.44514 0.54319 -0.26683 -0.07084 -0.05024 -0.22229 0.05601 -0.02309 0.09462 -0.01397 -0.00273 0.00241 -0.00475 0.01266 -0.09983 0.13122 0.03608 -0.00581 0.00385 0.03004 -0.00109 0.00246 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 13 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|13 H 1S|2S|14 H 1S|2S 0.74390 1.22393 0.97460 1.01181 1.10247 0.90978 1.79415 1.79594 1.79831 0.22755 0.22709 0.22785 0.81750 0.84281 0.86503 0.79607 0.79472 0.90862 0.74132 1.22692 0.98198 1.00174 1.20602 0.75007 1.79256 1.79321 1.80485 0.21015 0.20976 0.20755 0.64210 0.64891 0.80655 0.31516 0.28942 0.53141 1.13091 0.86143 1.01857 0.91578 1.22310 1.32071 1.40527 0.38754 0.44809 0.48110 1.13235 0.85930 0.93835 0.95106 0.96556 1.15755 1.33289 0.17995 0.43006 0.50965 1.13268 0.85899 0.96904 1.02154 1.17925 1.05631 1.11161 0.48019 0.33989 0.40413 1.17421 0.81422 0.72926 0.60223 0.84909 0.89989 0.95195 0.04067 0.13180 0.22844 1.17432 0.81428 0.74444 0.60388 0.76630 0.87654 0.98109 0.03698 0.12428 0.16705 1.17436 0.81423 0.76074 0.55376 0.75250 0.86648 0.97654 0.04040 0.09216 0.15557 0.51271 0.24770 0.51179 0.24018 0.51959 0.27186 0.51510 0.23444 0.52165 0.28823 0.52204 0.29242 1.1861 -0.9222 2.5728 2.9793 -75.3141 -64.3501 -58.9851 -5.9661 -2.9088 -1.6544 -9.0976 1.8663 7.2313 -5.9661 -2.9088 -1.6544 76.7786 -10.8343 -4.4320 51.2511 -12.1310 16.2134 39.8988 -4.9171 0.3174 4.8746 -2695.8963 -283.0880 -115.5599 21.5435 -1.5321 64.5442 8.2509 -3.1841 8.3159 -467.8895 -414.4584 -63.3616 -6.1925 -6.5643 22.4625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.5473032 AuxInfo=1/0/N:6,8,7,3,5,4,2;1/CRV:5.1;/rA:14Cl0SFOO1CCCHHHHHH/rB:;;s2;s2;;s4s6;s3s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 2.424386 0.000000 7.288317 6.506023 0.000000 3.233629 1.822718 4.824312 0.000000 3.240402 1.605563 6.658123 2.761680 0.000000 5.069639 4.100637 2.426681 2.398744 4.453342 0.000000 3.775295 2.800984 3.793761 1.488672 3.023055 1.534913 0.000000 6.047225 5.314875 1.461615 3.783173 5.336616 1.533327 2.524367 0.000000 5.694997 4.292820 2.656275 2.628878 4.632993 1.104122 2.172041 2.166178 0.000000 5.041281 4.400974 2.663103 2.614334 5.071655 1.103875 2.172558 2.166306 1.784894 0.000000 4.219291 2.920660 4.148250 2.135944 2.554637 2.204445 1.107203 2.815950 2.537215 3.108703 0.000000 3.264018 3.073056 4.158383 2.113649 3.286714 2.207676 1.107812 2.821903 3.110795 2.540143 1.807206 0.000000 5.856288 5.573470 2.073048 4.155369 5.598302 2.203922 2.826291 1.105980 3.103726 2.526920 3.225558 2.674096 0.000000 6.428964 5.480521 2.072958 4.160754 5.188418 2.204191 2.819501 1.106206 2.531849 3.104282 2.659988 3.221335 1.813625 0.000000 2.6655717 0.4719431 0.4350165 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= 104 104 104 104 104 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 11210 LenC2= 2092 LenP2D= 6906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 6.61D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1225.23476671809 -1224.58033636824 0.654430349849 -1225.20115679785 -0.620820429608 -1225.44509874456 -0.243941946707 -1225.57885229947 -0.133753554910 -1225.57826184769 0.000590451778 -1225.58644037117 -0.008178523482 -1225.58670131147 -0.000260940302 -1225.58677312097 -0.000071809494 -1225.58677723788 -0.000004116908 -1225.58677755011 -0.000000312232 -1225.58691057918 -0.000133029076 -1225.58691063130 -0.000000052117 -1225.58691032843 0.000000302874 -1225.58691069475 -0.000000366324 -1225.58691070312 -0.000000008369 -1225.58691070331 -0.000000000186 -1225.58691070334 -0.000000000032 -1225.58691070333 0.000000000008 -1225.58691070 19 1.223225829111e+03 -4.008289927213e+03 1.007610109929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312289. IVT= 54866 IEndB= 54866 NGot= 402653184 MDV= 385272878 LenX= 385272878 LenY= 385260773 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.66654044e-01 -3.62821720e-01 1.01220100e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 16 9 8 8 6 6 6 1 1 1 1 1 1 -0.071383940 0.094296721 -0.041821753 -0.030899660 -0.044805089 0.129468626 0.056347330 0.039095869 -0.016405340 0.069501583 0.070491870 -0.025333685 -0.003284368 -0.098341116 -0.064253940 -0.008141693 0.009118759 -0.000381279 0.034482592 -0.016686581 -0.002423712 -0.041046846 -0.029757784 0.012064555 0.000728855 0.002900438 0.006044217 -0.001068945 -0.000918198 -0.006598644 0.001076297 -0.004939706 0.008653747 -0.001930268 -0.006299036 -0.003410840 -0.002998914 -0.009104724 -0.005214705 -0.001382023 -0.005051423 0.009612753 0.129468626 0.040681582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1225.67846470322 -1225.67897455519 -0.000509851964 -1225.67865700505 0.000317550134 -1225.67895302066 -0.000296015605 -1225.67898484438 -0.000031823722 -1225.67912257101 -0.000137726631 -1225.67912154351 0.000001027501 -1225.67912242014 -0.000000876631 -1225.67912255851 -0.000000138370 -1225.67912272752 -0.000000169010 -1225.67912279526 -0.000000067739 -1225.67912279589 -0.000000000633 -1225.67912279638 -0.000000000485 -1225.67912279640 -0.000000000025 -1225.67912279641 -0.000000000001 -1225.67912280 15 1.221645875829e+03 -3.937505213473e+03 9.736110314467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312289. IVT= 54866 IEndB= 54866 NGot= 402653184 MDV= 385272878 LenX= 385272878 LenY= 385260773 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.696436 -88.287212 -24.255576 -18.845896 -18.837076 -9.992166 -9.988807 -9.932652 -9.173773 -7.879817 -6.999147 -6.986748 -6.986359 -5.900609 -5.898375 -5.893776 -1.074014 -1.014420 -0.956919 -0.754972 -0.733555 -0.674898 -0.616866 -0.570163 -0.491237 -0.476010 -0.447209 -0.440200 -0.420190 -0.418022 -0.399763 -0.377175 -0.352248 -0.344787 -0.308150 -0.297256 -0.294717 -0.289037 -0.282649 -0.271302 -0.268082 -0.183765 -0.128526 -0.059526 0.006981 0.048109 0.073122 0.103194 0.117431 0.125375 0.166992 0.174693 0.178004 0.208000 0.230331 0.259578 0.267479 0.272062 0.312671 0.325835 0.333643 0.374185 0.408224 0.423357 0.433451 0.455739 0.521591 0.561924 0.606976 0.628627 0.640411 0.670090 0.694793 0.702445 0.771910 0.786416 0.811271 0.831470 0.888955 0.927423 0.942399 0.958213 0.959429 0.994786 1.028929 1.087786 1.117140 1.123526 1.225037 1.296303 1.560551 1.845824 4.974680 4.998870 5.005439 5.866665 5.872913 5.902455 7.140953 8.525426 22.404327 22.517603 22.597039 41.313689 41.418615 52.938805 191.343639 217.375625 137.017409 121.097095 37.169679 29.118120 29.118457 15.960574 15.959400 15.956355 21.399841 18.404105 20.481720 20.498251 20.498795 17.468079 17.472536 17.477837 3.664685 2.622462 2.767587 1.917984 2.742020 2.670047 2.410427 1.418430 1.997187 1.127005 1.930599 1.834308 2.316747 1.729996 1.844235 2.065970 1.782664 1.604499 2.538445 2.527815 2.598080 2.347502 2.500812 2.371947 2.393230 2.988788 3.133771 2.833182 2.341958 1.827828 0.966825 1.196945 2.083526 1.332382 1.401754 1.146548 1.673909 1.644454 1.359174 1.055176 1.404642 1.407279 2.162867 2.000648 1.310617 2.604235 2.585711 2.656461 2.862659 2.413338 2.874898 2.931907 2.783082 2.692879 2.756503 2.985551 2.967634 3.217351 3.081673 2.707104 2.976905 3.024219 3.255677 3.153325 3.066208 3.148479 3.085981 3.255275 2.517455 2.647225 2.866846 2.767095 3.535866 4.089763 5.046330 6.103344 13.840776 13.818287 13.856272 16.518545 16.521327 16.537723 29.613122 34.685434 57.405223 57.395295 57.380812 105.860782 105.848859 135.444809 495.071172 561.545766 1.221645875829D+03 PT651.900S Thu Jun 1 17:08:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S F O O C C C H H H H H H -0.062099 0.840316 -0.192511 -0.456732 -0.553631 -0.421751 -0.289163 -0.186726 0.239594 0.248033 0.208551 0.250460 0.190123 0.185536 0.00000 -9.99217 -9.98881 -9.93265 -9.17377 -7.87982 -6.99915 -6.98675 -6.98636 -5.90061 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0.06182 0.03667 0.04348 -0.08236 0.13978 -0.05361 -0.00087 -0.01002 -0.00775 0.00534 0.00057 0.00266 0.02338 -0.01567 -0.02580 0.03437 0.03421 0.06952 0.10258 -0.05945 0.04915 0.03325 -0.06620 0.08503 0.06153 -0.01226 0.08465 -0.01069 -0.01270 0.05935 -0.02145 -0.06143 -0.01994 -0.05503 -0.07666 0.00695 0.01251 -0.09406 -0.11351 0.07014 -0.05310 -0.01516 0.02242 0.02856 -0.33615 0.01841 0.04889 -0.06555 -0.51547 0.30674 0.28587 -0.24270 0.64325 0.62962 0.69398 -0.43300 0.22577 0.07920 0.07156 -0.26527 -0.00448 0.00237 0.00192 0.00154 -0.00125 -0.00034 0.01266 -0.00299 0.02455 -0.00907 0.00150 -0.00185 0.00451 0.01300 0.00230 -0.00052 -0.00002 0.00003 -0.00029 -0.00007 0.00011 0.00347 -0.00051 0.00018 -0.00073 0.00043 -0.00021 -0.00049 0.00001 -0.00036 0.00031 -0.00004 -0.00767 0.00146 0.00059 0.00326 0.00067 0.00901 -0.01892 -0.03100 0.01066 -0.03969 0.04970 0.04219 0.00522 0.06114 -0.02776 -0.05127 0.04017 0.00025 0.05242 -0.12190 0.23780 -0.04472 0.00252 -0.02424 -0.00683 -0.00962 -0.00657 0.00522 0.07914 -0.39686 -0.76177 0.44007 0.40200 0.48810 1.05685 -1.15016 0.67580 -0.66374 -0.33451 0.91970 0.54334 -0.28982 0.43254 0.18597 -1.45011 0.60009 -0.23074 -0.58133 0.07925 -0.24968 0.01136 0.11332 0.15160 -0.13149 -0.53074 -0.01515 -0.40845 -0.27152 0.13069 0.15520 1.09303 0.55213 0.12248 -0.00784 1.19141 0.71220 -0.55231 0.46141 -1.81734 -1.26757 -1.41154 -0.31147 -0.39386 -0.00542 -0.08683 -0.17938 0.01422 0.00585 -0.04534 0.00097 0.04247 0.04003 -0.03536 0.05211 -0.09756 0.12952 0.02741 -0.00905 0.00093 0.02605 -0.00737 0.01008 0.00000 -0.00001 -0.00014 -0.00005 0.00001 -0.00044 -0.00017 -0.00023 -0.00004 -0.00009 -0.00002 -0.00004 0.00000 -0.00001 0.00004 0.00003 0.01394 0.00048 0.00089 0.04097 0.03314 0.05905 -0.08910 -0.09504 0.01258 0.10868 0.06396 -0.10807 0.07197 -0.06459 -0.06550 -0.06279 -0.01217 -0.06334 0.04897 -0.01680 -0.16504 -0.01544 0.02853 -0.00706 0.00443 -0.00206 -0.00290 0.00742 0.02430 -0.01350 -0.02697 0.02583 0.05235 -0.06175 -0.10323 -0.04019 0.06184 -0.03046 -0.07164 -0.08866 -0.02375 0.04843 0.08537 -0.01182 0.03164 0.05312 -0.02730 -0.05269 -0.01797 -0.03671 -0.08922 0.00915 -0.00567 -0.10430 -0.08239 0.08946 -0.04006 -0.01422 -0.00526 0.00203 -0.33670 0.03257 0.04253 -0.04305 -0.25640 -0.51961 0.41865 -0.17846 -0.70439 -0.56522 0.07610 -0.79336 0.11944 0.18103 0.06066 -0.26712 -0.00438 -0.00074 -0.00492 0.00084 0.00436 0.00492 0.00823 0.00252 0.02504 -0.00891 0.00175 -0.00316 0.00418 0.01308 0.00146 0.00045 0.00001 -0.00003 -0.00028 -0.00005 -0.00014 0.00354 -0.00039 0.00032 0.00042 -0.00042 0.00013 0.00037 -0.00004 -0.00007 -0.00070 0.00006 -0.00761 0.00021 0.00216 -0.00046 0.00193 0.01180 -0.01796 -0.03053 0.00107 0.04355 0.04141 -0.05544 0.04594 -0.02356 -0.03928 -0.04644 0.02853 -0.03968 0.05333 0.00026 -0.26985 -0.03489 0.02502 0.00428 -0.00220 0.01241 0.00997 -0.00658 0.07456 -0.39378 -0.76565 0.42117 0.48016 -0.38073 -1.16551 -0.95476 0.87108 0.66033 -0.25860 -0.93272 -0.36873 0.51671 0.37655 0.15823 1.47952 0.34678 -0.56542 -0.21273 0.21361 0.27116 -0.36301 0.07333 -0.25780 -0.35789 0.01375 0.24911 -0.23422 -0.09830 -0.19820 -0.08253 1.06089 0.70385 0.08564 0.08799 1.57546 0.19390 -0.41777 0.13251 1.82861 1.18480 0.89678 1.07843 0.01087 -0.42280 -0.05581 -0.16217 0.01791 0.04945 0.04651 0.00149 -0.03356 -0.03032 0.03011 -0.02968 -0.10529 0.12806 0.02381 0.00987 0.00514 0.02456 0.00624 -0.00563 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 13 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|13 H 1S|2S|14 H 1S|2S 0.74388 1.22398 0.97438 1.01329 1.08543 0.94597 1.79986 1.80184 1.78399 0.22902 0.22876 0.23077 0.86965 0.89670 0.65630 1.00359 1.03392 0.70382 0.74143 1.22674 0.98459 1.00105 1.22114 0.76178 1.79312 1.79601 1.79365 0.21103 0.20965 0.21209 0.63020 0.67993 0.62089 0.42669 0.25958 0.58008 1.13101 0.86139 1.02135 0.93262 1.16238 1.33012 1.41452 0.40114 0.47785 0.50309 1.13272 0.85901 0.96955 0.96674 0.92649 1.10397 1.27134 0.28266 0.41577 0.48205 1.13290 0.85886 0.98974 1.02291 1.20708 0.94080 1.09658 0.48798 0.30931 0.43805 1.17426 0.81425 0.73021 0.61299 0.83195 0.89934 0.95038 0.03813 0.13122 0.21657 1.17443 0.81425 0.74719 0.62962 0.77981 0.84231 0.95739 0.04896 0.09906 0.19699 1.17452 0.81420 0.76000 0.59688 0.68675 0.86560 0.97685 0.03753 0.10582 0.16592 0.50853 0.24994 0.50860 0.24362 0.50874 0.24589 0.50960 0.24836 0.51433 0.28396 0.51443 0.28585 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S F O O C C C H H H H H H -0.225164 0.850359 -0.235468 -0.410294 -0.484201 -0.399299 -0.290011 -0.184064 0.241533 0.247775 0.245363 0.242036 0.201713 0.199721 0.00000 1.54512864e-01 -1.16697773e-01 4.28984674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3927 -0.2966 1.0904 1.1963 -76.2040 -63.5248 -61.5207 -7.6975 -5.5554 2.2345 -9.1208 3.5583 5.5625 -7.6975 -5.5554 2.2345 48.0743 7.5541 6.1875 46.0020 0.9531 17.4859 44.1065 3.3665 -1.8188 -6.4254 -2652.2777 -193.2399 -363.1757 -88.0175 -130.1563 -35.1981 20.9448 -75.4257 24.0625 -425.6657 -454.9269 -97.5253 22.8695 -15.9965 -15.0365 0 -1225.6791228 2.518E-9 8.371E-5 -6.7810977,2.6455345,4.1355632,-5.7229126,-4.1302956,1.6613283 C01 [X(C3H6Cl1F1O2S1)] 0.1545129 -0.1166978 0.4289847 @ -0.000021914 -0.000025906 -0.000030876 -0.000149283 0.000069944 0.000114616 -0.000157809 -0.000084576 -0.000031800 0.000304099 -0.000118825 -0.000131167 0.000006766 -0.000140578 -0.000002236 0.000055612 0.000053018 0.000034656 -0.000159878 0.000136089 0.000031329 0.000086574 0.000054571 -0.000005069 0.000006258 -0.000014615 -0.000038883 -0.000003987 -0.000024915 0.000006403 -0.000010315 0.000009679 -0.000009490 0.000014512 0.000008406 0.000056648 0.000017084 0.000028231 0.000038907 0.000012281 0.000049479 -0.000033039 154.5473032 AuxInfo=1/0/N:6,8,7,3,5,4,2;1/CRV:5.1;/rA:14Cl0SFOO1CCCHHHHHH/rB:;;s2;s2;;s4s6;s3s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000068032 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H6ClFO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.5473032 0 1 AuxInfo=1/0/N:6,8,7,3,5,4,2;1/CRV:5.1;/rA:14Cl0SFOO1CCCHHHHHH/rB:;;s2;s2;;s4s6;s3s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19854.inp" -scrdir="/scratch/" chk=000068032-Freq.chk nprocshared=4 mem=3GB #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 000068032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 19 16 16 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 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 (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| 0.000344 0.000123 0.100550 0.024436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.682070e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 516.5691871171 108 240 108 41 41 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.5473032 AuxInfo=1/0/N:6,8,7,3,5,4,2;1/CRV:5.1;/rA:14Cl0SFOO1CCCHHHHHH/rB:;;s2;s2;;s4s6;s3s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 2.424386 0.000000 7.288317 6.506024 0.000000 3.233629 1.822719 4.824311 0.000000 3.240402 1.605563 6.658123 2.761679 0.000000 5.069639 4.100638 2.426680 2.398744 4.453341 0.000000 3.775296 2.800985 3.793761 1.488672 3.023054 1.534913 0.000000 6.047226 5.314876 1.461615 3.783173 5.336616 1.533327 2.524367 0.000000 5.694997 4.292820 2.656276 2.628878 4.632992 1.104122 2.172041 2.166178 0.000000 5.041281 4.400974 2.663102 2.614333 5.071655 1.103875 2.172558 2.166306 1.784895 0.000000 4.219292 2.920660 4.148250 2.135944 2.554636 2.204445 1.107203 2.815950 2.537215 3.108703 0.000000 3.264018 3.073057 4.158383 2.113649 3.286714 2.207676 1.107813 2.821903 3.110795 2.540142 1.807207 0.000000 5.856288 5.573471 2.073048 4.155368 5.598302 2.203922 2.826291 1.105980 3.103727 2.526920 3.225558 2.674095 0.000000 6.428964 5.480521 2.072958 4.160754 5.188417 2.204191 2.819501 1.106207 2.531850 3.104282 2.659988 3.221335 1.813624 0.000000 C3H6ClFO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.5473032 AuxInfo=1/0/N:6,8,7,3,5,4,2;1/CRV:5.1;/rA:14Cl0SFOO1CCCHHHHHH/rB:;;s2;s2;;s4s6;s3s6;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 2.6655723 0.4719431 0.4350165 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= 2346 NPrTT= 11210 LenC2= 2092 LenP2D= 6906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 6.61D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 105 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1225.30580860149 -1225.32502946311 -0.019220861617 -1223.15190135493 2.173128108182 -1225.33293882668 -2.181037471751 -1225.14793026153 0.185008565150 -1225.65627500167 -0.508344740146 -1225.67043171454 -0.014156712866 -1225.67674298679 -0.006311272255 -1225.67831173512 -0.001568748327 -1225.67892149561 -0.000609760491 -1225.67909859430 -0.000177098690 -1225.67914691465 -0.000048320352 -1225.67916908040 -0.000022165750 -1225.67917114271 -0.000002062308 -1225.67908558512 0.000085557594 -1225.67908535796 0.000000227158 -1225.67908477380 0.000000584162 -1225.67908573330 -0.000000959500 -1225.67908575404 -0.000000020747 -1225.67908575820 -0.000000004153 -1225.67908575869 -0.000000000489 -1225.67908575873 -0.000000000049 -1225.67908575874 -0.000000000007 -1225.67908576 23 1.221645963721e+03 -3.937505362925e+03 9.736111263286e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18312465. IVT= 55042 IEndB= 55042 NGot= 402653184 MDV= 385272702 LenX= 385272702 LenY= 385260597 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18279491. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.10D-15 2.22D-09 XBig12= 4.22D+02 1.23D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.10D-15 2.22D-09 XBig12= 4.18D+02 5.65D+00. 42 vectors produced by pass 2 Test12= 6.10D-15 2.22D-09 XBig12= 2.97D+00 2.84D-01. 42 vectors produced by pass 3 Test12= 6.10D-15 2.22D-09 XBig12= 2.35D-03 9.60D-03. 31 vectors produced by pass 4 Test12= 6.10D-15 2.22D-09 XBig12= 8.72D-07 1.49D-04. 5 vectors produced by pass 5 Test12= 6.10D-15 2.22D-09 XBig12= 4.11D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 6.10D-15 2.22D-09 XBig12= 1.06D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 207 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.263 10.577 79.825 5.649 -2.283 53.369 193.489 51.105 270.272 34.803 -38.797 132.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT211.500S Thu Jun 1 17:09:10 2017 -100.69643 -88.28722 -24.25557 -18.84590 -18.83708 -9.99216 -9.98880 -9.93264 -9.17376 -7.87983 -6.99914 -6.98674 -6.98635 -5.90062 -5.89838 -5.89379 -1.07401 -1.01442 -0.95692 -0.75497 -0.73355 -0.67490 -0.61686 -0.57016 -0.49124 -0.47601 -0.44721 -0.44020 -0.42019 -0.41802 -0.39976 -0.37717 -0.35225 -0.34478 -0.30815 -0.29726 -0.29471 -0.28904 -0.28265 -0.27130 -0.26807 -0.18377 -0.12853 -0.05953 0.00698 0.04811 0.07312 0.10319 0.11743 0.12538 0.16699 0.17468 0.17800 0.20801 0.23032 0.25959 0.26749 0.27206 0.31266 0.32583 0.33365 0.37418 0.40824 0.42336 0.43349 0.45570 0.52160 0.56192 0.60696 0.62864 0.64042 0.67006 0.69479 0.70243 0.77190 0.78642 0.81127 0.83146 0.88896 0.92743 0.94240 0.95822 0.95944 0.99479 1.02893 1.08778 1.11715 1.12353 1.22505 1.29630 1.56055 1.84583 4.97471 4.99890 5.00546 5.86664 5.87286 5.90244 7.14095 8.52540 22.40434 22.51761 22.59705 41.31369 41.41861 52.93881 191.34363 217.37563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S F O O C C C H H H H H H -0.225126 0.850315 -0.235482 -0.410262 -0.484191 -0.399167 -0.290070 -0.184052 0.241495 0.247729 0.245357 0.242041 0.201707 0.199708 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl S F O O C C C -0.225126 0.850315 -0.235482 -0.410262 -0.484191 0.090057 0.197327 0.217363 0.00000 -1.79545172e-01 -4.34321301e-01 2.23176294e-02 1.02262974e+02 1.05770448e+01 7.98245040e+01 5.64921953e+00 -2.28268528e+00 5.33693345e+01 -7.5523 -1.4555 -0.0008 0.0010 0.0019 9.0244 30.4453 49.7761 80.0896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3211 49.5726 80.0823 97.1966 118.3582 158.8101 203.1883 239.1011 313.0044 362.5031 370.7834 488.2285 575.9857 798.3533 880.4186 887.9430 934.7281 966.1072 1062.2379 1063.7551 1125.4920 1174.3329 1263.0840 1274.8617 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