Gaussian 09 GINC-KIMIK2026 CBGUSER 000081551 EM64L-G09RevD.01 13-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 163.93330959999997 0 1 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11ClClFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28081.inp" -scrdir="/scratch/" chk=000081551.chk nprocshared=4 mem=7GB #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 000081551 1 2 3 4 5 6 7 8 9 10 11 35 35 19 19 19 12 12 12 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 6 8 8 8 6 6 7 7 7 7 8 9 10 11 1.7923 1.7922 1.3525 1.3526 1.3517 1.5217 1.5259 1.0961 1.0963 1.0961 estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 7 3 3 3 4 4 5 6 6 6 9 9 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 7 8 7 8 8 4 5 6 5 6 6 9 10 11 10 11 11 108.3976 109.4298 109.0182 109.4338 109.0303 111.4745 107.1641 107.4514 111.3524 107.4479 111.359 111.8258 111.2498 111.6586 111.2599 107.5735 107.3232 107.562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 5 3 4 5 3 4 5 9 10 11 9 10 11 9 10 11 -60.6625 58.8829 179.1103 -179.3049 -59.7595 60.4679 60.0075 179.5528 -60.2198 -179.3107 -59.1126 61.0778 -61.1453 59.0529 179.2432 59.7785 179.9766 -59.833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 11 11 11 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= 1953 NPrTT= 9491 LenC2= 1832 LenP2D= 6222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.81D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00424 0.00479 0.05586 0.05706 0.05820 0.06442 0.08099 0.08592 0.13166 0.15997 0.16000 0.16358 0.17530 0.18913 0.25000 0.25045 0.25252 0.26736 0.29291 0.29944 0.32735 0.34092 0.34115 0.34229 0.47227 0.54577 0.55714 RFO step: Lambda=-1.05800178D-05. 1 2 3 0.00140169 0.00000412 0.00000000 0.00000326 0.00000154 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 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 3.53753 3.53785 2.66719 2.64689 2.66651 2.94068 2.87790 2.08480 2.08035 2.08479 1.90211 1.87593 1.92174 1.87567 1.92162 1.96495 1.87785 1.86221 1.92898 1.87801 1.98273 1.92908 1.92168 1.90924 1.92160 1.90086 1.90927 1.90092 -1.08930 1.02338 3.13635 -3.13431 -1.02163 1.09134 1.02995 -3.14055 -1.02758 -3.13713 -1.04882 1.03952 -1.03945 1.04886 3.13721 1.05310 3.14141 -1.05343 0.00016 0.00015 0.00002 -0.00197 0.00017 -0.00074 -0.00006 -0.00001 -0.00009 -0.00001 -0.00008 0.00016 -0.00022 0.00016 -0.00022 0.00021 -0.00027 -0.00033 0.00019 -0.00027 0.00042 0.00019 0.00020 0.00023 0.00021 -0.00019 -0.00025 -0.00020 -0.00005 0.00003 0.00012 -0.00012 -0.00004 0.00005 -0.00009 0.00000 0.00008 0.00016 0.00019 0.00022 -0.00022 -0.00019 -0.00017 -0.00002 0.00000 0.00003 0.00137 0.00135 0.00103 -0.00053 0.00116 -0.00247 -0.00128 -0.00016 -0.00014 -0.00015 -0.00082 -0.00029 0.00023 -0.00031 0.00022 0.00089 0.00046 0.00012 -0.00054 0.00040 0.00025 -0.00064 -0.00020 0.00001 -0.00022 0.00019 0.00005 0.00018 -0.00101 -0.00064 -0.00041 0.00026 0.00063 0.00086 -0.00036 0.00001 0.00023 0.00041 0.00053 0.00063 -0.00032 -0.00020 -0.00010 0.00003 0.00015 0.00025 0.00125 0.00120 0.00035 -0.00378 0.00067 -0.00210 -0.00006 0.00004 -0.00026 0.00006 -0.00182 0.00160 -0.00169 0.00171 -0.00161 0.00184 -0.00086 -0.00272 0.00073 -0.00090 0.00267 0.00067 0.00128 0.00164 0.00131 -0.00110 -0.00203 -0.00115 -0.00179 -0.00050 0.00070 -0.00138 -0.00008 0.00112 -0.00167 -0.00038 0.00082 0.00176 0.00221 0.00262 -0.00260 -0.00214 -0.00174 -0.00033 0.00013 0.00053 0.00262 0.00255 0.00138 -0.00431 0.00183 -0.00457 -0.00134 -0.00012 -0.00040 -0.00010 -0.00264 0.00131 -0.00147 0.00140 -0.00139 0.00273 -0.00041 -0.00261 0.00019 -0.00049 0.00292 0.00002 0.00107 0.00165 0.00109 -0.00091 -0.00198 -0.00097 -0.00280 -0.00114 0.00029 -0.00111 0.00055 0.00198 -0.00203 -0.00037 0.00106 0.00217 0.00274 0.00324 -0.00291 -0.00234 -0.00184 -0.00029 0.00028 0.00078 3.54015 3.54040 2.66857 2.64258 2.66834 2.93611 2.87656 2.08468 2.07995 2.08469 1.89947 1.87724 1.92027 1.87707 1.92023 1.96768 1.87744 1.85960 1.92917 1.87752 1.98565 1.92910 1.92275 1.91088 1.92270 1.89995 1.90729 1.89995 -1.09210 1.02224 3.13664 -3.13542 -1.02108 1.09332 1.02792 -3.14092 -1.02653 -3.13496 -1.04608 1.04277 -1.04236 1.04652 3.13536 1.05281 -3.14150 -1.05265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001971 0.000354 0.004004 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.131750e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 6 8 8 8 6 6 7 7 7 7 8 9 10 11 1.872 1.8721 1.4114 1.4007 1.4111 1.5561 1.5229 1.1032 1.1009 1.1032 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.002|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-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 1 1 1 2 2 7 3 3 3 4 4 5 6 6 6 9 9 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 7 8 7 8 8 4 5 6 5 6 6 9 10 11 10 11 11 108.9828 107.4828 110.1075 107.4681 110.1007 112.5834 107.5928 106.6967 110.5225 107.6023 113.6021 110.5283 110.1041 109.3913 110.0998 108.9111 109.3932 108.9149 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 5 3 4 5 3 4 5 9 10 11 9 10 11 9 10 -62.4122 58.6356 179.6998 -179.5828 -58.535 62.5292 59.0118 -179.9405 -58.8762 -179.7444 -60.093 59.5604 -59.5561 60.0953 179.7486 60.3381 -180.0106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 163.93330959999997 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11ClClFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; 0.000000 2.907235 0.000000 3.028409 3.938952 0.000000 3.009658 3.018990 2.176851 0.000000 3.941981 3.034378 2.180084 2.180142 0.000000 1.792302 1.792223 2.375615 2.375812 2.381582 0.000000 2.709686 2.709684 1.352506 1.352638 1.351663 1.521692 0.000000 2.706114 2.706248 2.904102 3.714922 2.914079 1.525879 2.518711 0.000000 3.696320 2.920847 3.275570 4.036786 2.634216 2.177646 2.782814 1.096112 0.000000 2.908579 2.908255 3.909400 4.545667 3.919412 2.182911 3.480985 1.096337 1.768920 0.000000 2.920189 3.696479 2.623067 4.032949 3.284786 2.177785 2.783401 1.096129 1.765919 1.768804 0.000000 1.6600658 1.3566188 1.1056435 -10.18029 -10.05906 -9.93313 -9.21351 -9.21346 -7.03992 -7.03989 -7.02505 -7.02501 -7.02460 -7.02456 -1.25619 -1.16266 -1.15786 -0.88675 -0.78589 -0.72363 -0.67913 -0.60277 -0.56120 -0.55718 -0.51522 -0.45813 -0.44062 -0.42318 -0.42181 -0.40416 -0.39028 -0.38652 -0.37623 -0.36976 -0.36468 -0.31601 -0.29826 -0.29159 -0.28231 -0.05923 -0.04817 0.05218 0.07952 0.09336 0.10883 0.12516 0.13386 0.16562 0.16844 0.21949 0.23292 0.26515 0.30757 0.31167 0.32823 0.36221 0.38863 0.39971 0.49276 0.56459 0.58704 0.65196 0.66732 0.68729 0.71377 0.72961 0.74985 0.75080 0.86804 0.90652 0.92494 0.93135 0.94022 0.97273 0.99409 1.07383 1.07523 1.08358 1.11392 1.15572 1.18507 1.84351 1.86533 2.09625 5.84904 5.86919 5.87224 5.87754 5.88303 5.88924 8.63692 8.74061 22.24539 22.46341 22.57389 52.91507 52.93060 53.01553 217.52078 217.63342 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 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 -100.73310 -100.73307 -24.33277 -24.33186 -24.32476 -10.18029 -10.05906 -9.93313 -9.21351 -9.21346 -7.03992 -7.03989 -7.02505 -7.02501 -7.02460 -7.02456 -1.25619 -1.16266 -1.15786 -0.88675 -0.78589 -0.72363 -0.67913 -0.60277 -0.56120 -0.55718 -0.51522 -0.45813 -0.44062 -0.42318 -0.42181 -0.40416 -0.39028 -0.38652 -0.37623 -0.36976 -0.36468 -0.31601 -0.29826 -0.29159 -0.28231 -0.05923 -0.04817 0.05218 0.07952 0.09336 0.10883 0.12516 0.13386 0.16562 0.16844 0.21949 0.23292 0.26515 0.30757 0.31167 0.32823 0.36221 0.38863 0.39971 0.49276 0.56459 0.58704 0.65196 0.66732 0.68729 0.71377 0.72961 0.74985 0.75080 0.86804 0.90652 0.92494 0.93135 0.94022 0.97273 0.99409 1.07383 1.07523 1.08358 1.11392 1.15572 1.18507 1.84351 1.86533 2.09625 5.84904 5.86919 5.87224 5.87754 5.88303 5.88924 8.63692 8.74061 22.24539 22.46341 22.57389 52.91507 52.93060 53.01553 217.52078 217.63342 -0.00200 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03659 -0.11096 0.00003 -0.00140 0.00000 0.00004 0.00000 -0.00004 0.00035 -0.00025 0.00015 0.01688 0.02498 0.01566 -0.00021 0.00665 -0.00361 -0.00226 -0.00978 -0.00768 -0.00356 -0.00194 -0.00209 -0.00008 0.00064 -0.00108 0.00181 -0.00057 0.00078 0.00010 0.00006 -0.00011 -0.00085 -0.00688 -0.00684 0.00002 -0.00249 0.00201 0.00000 -0.00395 -0.00077 -0.00070 -0.00017 0.00250 -0.00490 -0.00190 -0.00361 -0.00738 -0.00418 -0.00435 -0.00484 -0.00567 -0.00776 -0.00862 0.01268 -0.00536 -0.00266 0.00104 0.00145 0.00080 -0.00191 0.00543 -0.00588 0.00770 -0.00365 0.00322 -0.00830 0.00925 0.01601 -0.00330 0.00327 -0.00517 0.00294 0.00747 -0.00368 -0.00321 -0.00160 0.00239 0.00013 0.00295 -0.00005 0.00016 -0.00255 0.00308 0.07861 -0.07801 -0.00076 -0.00022 -0.00031 0.00035 0.00015 0.00028 -1.07499 1.06842 -0.00337 0.67117 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.10313 -0.31270 0.00009 -0.00399 0.00000 0.00010 0.00000 -0.00011 0.00103 -0.00076 0.00047 0.05061 0.07511 0.04718 -0.00068 0.02004 -0.01089 -0.00682 -0.02965 -0.02330 -0.01084 -0.00585 -0.00629 -0.00025 0.00192 -0.00327 0.00549 -0.00173 0.00239 0.00033 0.00018 -0.00035 -0.00259 -0.02119 -0.02107 0.00009 -0.00744 0.00629 -0.00028 -0.01189 -0.00257 -0.00181 -0.00028 0.00757 -0.01435 -0.00535 -0.01084 -0.02179 -0.01236 -0.01303 -0.01499 -0.01651 -0.02201 -0.02534 0.03677 -0.01520 -0.00748 0.00289 0.00401 0.00218 -0.00551 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0.00094 0.04892 0.07228 -0.11494 -0.00582 -0.08839 0.04686 0.00013 -0.07548 0.00140 -0.04523 0.05255 -0.13911 0.00026 0.00889 -0.15587 0.05405 -0.00036 -0.02759 0.00185 -0.06279 -0.00065 -0.08003 -0.01253 -0.07497 0.34332 0.13593 0.00653 -0.08532 -0.00598 -0.25296 0.01885 -0.20916 -0.25184 -1.23205 -0.00291 -0.42817 0.48259 -0.00208 0.08039 0.05665 0.00319 -0.00020 -0.00830 -0.00011 0.02451 -0.00013 0.01610 0.00008 0.01968 0.01483 0.01277 -0.00004 0.00513 -0.00324 0.00269 0.00001 -0.00003 -0.00004 -0.00047 -0.00047 0.00020 0.00176 -0.00034 0.00350 -0.00058 -0.00116 -0.00026 0.00025 -0.00019 -0.00020 0.00064 0.00066 0.00110 0.00069 -0.00754 0.00334 -0.00001 0.01074 -0.02398 -0.00508 -0.00105 -0.01805 -0.00551 0.00000 0.07445 0.06539 -0.00654 -0.08666 0.00139 0.00790 0.00048 -0.00334 0.13160 -0.03896 -0.00008 0.00332 -0.00003 -0.13401 0.00187 -0.42009 0.42328 0.01567 -0.03176 1.21475 -1.13922 -0.09902 -1.58407 0.58209 0.00126 -0.00237 -0.02381 0.37457 0.35013 -0.96409 0.00557 -0.26928 -1.18145 0.14419 -0.00457 -0.40117 -0.01049 0.42828 -0.00297 -0.47951 -0.00541 -0.03828 -1.19328 -0.68635 -0.01121 -0.07795 -0.00281 -0.23722 0.00512 0.31821 0.39359 2.68401 -0.01210 -0.20147 -0.52306 0.01353 -0.47402 -0.46287 -0.07581 -0.00091 -0.05302 -0.00056 0.06122 -0.00045 0.10734 0.00039 -0.09789 -0.02936 -0.14477 0.00061 -0.05646 0.04006 0.02091 0.00008 -0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00016 -0.00029 -0.00042 -0.00038 -0.00037 -0.00007 0.00011 -0.00001 -0.00005 0.00007 0.00004 0.00114 0.00032 0.00013 0.02096 0.00580 -0.06377 -0.08852 0.04600 0.00589 0.02036 -0.08095 0.10033 0.05495 -0.00267 0.01025 0.10299 -0.05015 0.04572 0.18756 -0.06541 -0.07820 0.01820 -0.05503 -0.04159 -0.03608 0.02996 -0.06131 0.00697 0.01887 0.06839 -0.05676 0.03144 0.05071 -0.11698 0.06164 -0.04068 -0.07890 0.04213 -0.01373 -0.02738 0.03089 -0.03364 -0.02999 -0.05678 -0.19000 -0.04863 -0.12663 -0.04043 0.02968 -0.06853 -0.03755 -0.00966 0.14085 -0.03359 0.15774 0.28296 0.37394 -0.11843 0.05379 0.45606 -0.11047 -0.52832 0.23671 0.41721 0.80526 -0.66229 0.36181 -0.01641 0.07841 0.02565 -0.01242 -0.00212 -0.00499 0.00297 0.01947 -0.00527 0.04054 0.01408 0.01528 0.01781 0.01219 -0.00134 0.00362 -0.00112 0.00748 0.00284 0.00008 0.00000 0.00018 -0.00011 -0.00008 -0.00001 0.00007 0.00375 0.00234 0.00079 0.00055 0.00022 0.00009 0.00023 -0.00122 0.00032 -0.00014 -0.00300 -0.00666 -0.00195 0.00302 0.00750 -0.01442 0.00160 0.00913 0.01414 -0.04087 0.07336 0.03390 -0.00926 -0.01683 0.05948 -0.00878 0.03595 0.11249 -0.02621 -0.04850 0.05377 -0.09136 -0.06103 -0.03911 0.06132 -0.03755 0.04841 0.44352 0.57438 -0.87479 0.80566 -0.11030 -1.66712 1.28335 -0.22067 -0.55203 0.22637 -0.01536 -0.16633 0.11958 0.09884 0.45761 0.45931 -0.84244 0.07628 0.18254 -0.14702 -0.23943 -0.09963 -0.16802 -0.44019 0.23742 0.25659 -1.20025 -0.82522 -0.46540 -0.30258 0.26835 -0.62031 0.06324 0.56449 -0.81017 -1.02038 -1.87728 0.59412 -0.38588 0.24286 0.11246 0.06008 0.05756 -0.00220 0.05234 -0.08323 -0.02208 -0.08994 -0.11857 -0.12874 -0.02022 -0.07844 -0.14066 0.02469 0.01709 -0.00254 -0.02387 -0.02484 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 0.74385 1.22399 0.97461 1.01102 1.09073 0.91659 1.79972 1.78856 1.79949 0.22728 0.22839 0.22728 0.88831 0.74431 0.88585 0.87152 0.60083 0.85057 0.74385 1.22399 0.97461 1.01101 1.09066 0.91672 1.79970 1.78874 1.79933 0.22728 0.22837 0.22730 0.88803 0.74670 0.88378 0.87153 0.60471 0.84741 1.13098 0.86125 1.03111 0.89667 1.36072 1.21854 1.35722 0.44848 0.36505 0.45457 1.13098 0.86125 1.03184 0.89561 1.39130 1.41328 1.13163 0.46416 0.48908 0.30612 1.13098 0.86125 1.03123 0.89655 1.35887 1.21741 1.36009 0.44730 0.36356 0.45626 1.17448 0.81384 0.71733 0.85086 0.86364 0.76809 0.90813 0.18909 0.12453 0.18474 1.17466 0.81394 0.82525 0.11800 0.91690 0.72141 0.72702 0.04165 0.08398 0.06650 1.17419 0.81434 0.72455 0.65866 0.94947 0.95930 0.82402 0.22117 0.21786 0.04795 0.50689 0.23644 0.50591 0.22232 0.50683 0.23606 -1.3854 -0.0215 -2.0565 2.4798 -59.9967 -60.2062 -57.3671 -0.0072 2.1368 0.0180 -0.8067 -1.0162 1.8229 -0.0072 2.1368 0.0180 66.4054 -0.0217 -26.1241 20.4326 -0.0297 -8.8990 18.4350 -0.0906 -4.3587 -0.0112 -590.6310 -430.9081 -314.2243 0.0560 35.2372 -0.0560 0.3140 30.7135 0.1879 -172.6744 -149.9360 -120.3619 0.0952 4.6764 0.0433 0 0 0 0 0 0 0 0 0 0 0 163.93330959999997 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11ClClFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; 0.000000 3.047826 0.000000 3.094958 4.060139 0.000000 3.103003 3.101653 2.269149 0.000000 4.059885 3.096055 2.264413 2.268996 0.000000 1.871979 1.872149 2.440009 2.475649 2.439807 0.000000 2.770588 2.770474 1.411415 1.400673 1.411058 1.556140 0.000000 2.789937 2.789970 2.959383 3.812330 2.958039 1.522919 2.561455 0.000000 3.779720 2.966179 3.328865 4.113404 2.644540 2.165966 2.813021 1.103230 0.000000 2.959579 2.959572 3.959252 4.621195 3.958179 2.155106 3.508156 1.100872 1.793401 0.000000 2.966181 3.779756 2.645997 4.114020 3.326946 2.165906 2.813106 1.103222 1.800693 1.793437 0.000000 1.5341764 1.3000732 1.0423733 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= 101 101 101 101 101 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 1953 NPrTT= 9491 LenC2= 1821 LenP2D= 6160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 5.57D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1335.02097786465 -1335.04709884039 -0.026120975740 -1335.16119457844 -0.114095738045 -1335.16568316237 -0.004488583933 -1335.17145088949 -0.005767727116 -1335.17167256977 -0.000221680280 -1335.17168929285 -0.000016723084 -1335.17168984892 -0.000000556070 -1335.17168609896 0.000003749961 -1335.17168625403 -0.000000155067 -1335.17168623371 0.000000020321 -1335.17168627390 -0.000000040191 -1335.17168627502 -0.000000001120 -1335.17168627505 -0.000000000031 -1335.17168627504 0.000000000005 -1335.17168628 15 1.331571629523e+03 -4.380873123596e+03 1.108229669657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774215. IVT= 51008 IEndB= 51008 NGot= 939524096 MDV= 925673458 LenX= 925673458 LenY= 925662613 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.45061263e-01 -8.45690174e-03 -8.09106413e-01 1 2 3 4 5 6 7 8 9 10 11 17 17 9 9 9 6 6 6 1 1 1 -0.009295470 0.029887935 0.014542012 -0.009345767 -0.029852965 0.014903904 0.017103913 0.039085241 -0.024043044 0.013835463 -0.000166689 0.045236279 0.016702721 -0.039383713 -0.022807696 -0.008449088 -0.000591436 -0.032110343 -0.023628041 0.001109821 0.008352041 0.001478717 -0.000034969 -0.007507723 0.002360757 -0.005401346 -0.000276390 -0.003125700 -0.000003928 0.003991275 0.002362496 0.005352049 -0.000280314 0.045236279 0.018474868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.18514586384 -1335.18517874386 -0.000032880020 -1335.18517517358 0.000003570280 -1335.18518364457 -0.000008470993 -1335.18518374423 -0.000000099656 -1335.18518375300 -0.000000008772 -1335.18518375484 -0.000000001845 -1335.18518375488 -0.000000000042 -1335.18518375490 -0.000000000014 -1335.18518375 9 1.330838143300e+03 -4.344175073984e+03 1.090475180734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774215. IVT= 51008 IEndB= 51008 NGot= 939524096 MDV= 925673458 LenX= 925673458 LenY= 925662613 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= 5253 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 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 -100.734708 -100.734688 -24.330762 -24.330652 -24.329074 -10.184685 -10.073421 -9.941757 -9.213389 -9.213358 -7.040086 -7.040064 -7.025158 -7.025138 -7.024728 -7.024708 -1.218865 -1.141045 -1.140122 -0.862580 -0.775699 -0.724493 -0.679041 -0.590812 -0.545190 -0.543942 -0.505064 -0.453918 -0.431968 -0.415354 -0.411992 -0.401800 -0.384552 -0.382473 -0.376115 -0.367788 -0.365062 -0.312403 -0.298195 -0.294400 -0.284983 -0.093112 -0.077729 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-0.00046 -0.00116 0.00029 -0.00032 -0.00020 -0.00024 0.00059 0.00062 0.00014 -0.00557 0.00034 0.00177 0.00000 0.01004 -0.02712 -0.00196 -0.00017 -0.01372 -0.00255 -0.00002 0.09769 0.06120 0.00030 -0.08441 -0.00023 0.03059 0.00021 -0.00034 0.11912 -0.03273 -0.00001 0.00281 0.00001 -0.11365 -0.00016 -0.02305 -0.34147 -0.00098 -0.36380 -0.32559 1.46718 1.72374 0.00962 0.50970 -0.00096 0.03338 0.00066 0.31466 0.28765 -0.89925 -0.00067 -0.25681 -1.12232 0.24107 -0.00047 0.34705 -0.00086 0.38788 -0.00091 -0.41999 0.00029 0.12864 -1.26251 -0.41074 0.00054 -0.38133 -0.00214 0.15203 0.12057 0.40023 0.00549 2.62485 -0.00328 -0.48387 -0.32778 0.00022 -0.43159 -0.42085 -0.05256 -0.02908 0.00147 -0.09286 -0.00008 0.00007 0.10179 0.00015 -0.10601 -0.02332 -0.14233 0.00003 -0.05107 0.03538 0.01971 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00016 -0.00028 -0.00039 -0.00001 -0.00053 0.00011 -0.00010 -0.00004 -0.00002 0.00004 0.00007 0.00117 0.00002 -0.00033 0.02532 -0.00561 -0.06772 -0.08123 0.05436 0.00844 0.01408 -0.08677 0.12089 0.03996 -0.03007 0.01099 0.11276 -0.07802 0.02653 0.17045 -0.05723 -0.07003 0.01523 0.04469 -0.03467 -0.03189 0.03210 -0.06307 0.01596 0.00328 0.05696 -0.06329 -0.04865 -0.00522 -0.07006 -0.12420 -0.04335 -0.07644 0.03129 -0.01688 -0.02484 0.01470 -0.02548 -0.03379 -0.05934 -0.20735 -0.03061 0.12470 0.04164 -0.01451 -0.07593 -0.05740 -0.00099 0.14689 -0.01540 0.24629 0.20647 0.36844 -0.04483 -0.01481 -0.41358 -0.30610 -0.18534 -0.49098 0.35869 -0.85731 -0.55363 0.48796 -0.01358 0.06781 0.02006 -0.00498 0.00032 -0.00214 -0.02573 0.00242 -0.00249 0.04013 -0.01480 0.01536 0.01675 0.01099 0.00113 0.00291 -0.00069 0.00735 -0.00292 0.00000 0.00008 0.00020 -0.00009 -0.00010 -0.00002 0.00018 0.00357 -0.00093 0.00215 0.00025 0.00064 0.00015 0.00020 0.00035 -0.00109 -0.00017 -0.00505 0.00418 -0.00220 -0.00360 0.00545 -0.01663 0.00803 0.00990 0.01391 -0.04575 0.08415 0.02556 -0.02291 -0.01981 0.06763 -0.02321 0.02714 0.10805 -0.02233 -0.04757 0.05160 0.08290 -0.05355 -0.03623 0.06251 -0.04670 0.15877 -0.00017 0.33905 -0.90213 -0.36284 0.67918 -1.16589 -1.78071 -0.18509 -0.58607 0.20841 -0.07798 -0.12368 -0.00387 0.09888 0.42349 0.47575 -0.76786 0.11080 -0.16524 0.16102 0.23665 -0.10689 -0.16350 -0.36585 0.15835 0.39260 -1.25212 -0.63427 -0.41138 -0.33024 -0.29518 0.46455 0.39658 -0.22563 0.79943 -0.93933 1.93319 0.49013 -0.49551 0.24204 0.12957 0.06143 0.04430 0.03044 0.08314 0.05299 0.03875 -0.07753 -0.11232 0.12289 -0.02353 -0.07641 -0.13320 -0.02401 0.01820 -0.00371 -0.02252 0.02342 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 0.74387 1.22397 0.97483 1.01121 1.09346 0.91988 1.80002 1.78748 1.79911 0.22752 0.22880 0.22754 0.88886 0.72637 0.87795 0.89720 0.62661 0.86651 0.74387 1.22397 0.97483 1.01121 1.09345 0.91989 1.80003 1.78767 1.79891 0.22752 0.22878 0.22756 0.88892 0.72885 0.87537 0.89735 0.63037 0.86275 1.13104 0.86122 1.03315 0.90980 1.35765 1.20317 1.34536 0.45973 0.38415 0.46359 1.13104 0.86121 1.03474 0.90720 1.38633 1.41021 1.11051 0.46992 0.49170 0.32614 1.13104 0.86122 1.03315 0.90975 1.35758 1.20110 1.34761 0.45960 0.38286 0.46473 1.17470 0.81381 0.72328 0.84806 0.82888 0.72614 0.88659 0.15428 0.15375 0.15750 1.17490 0.81389 0.82277 0.20351 0.88398 0.69165 0.69870 0.04115 0.07848 0.06667 1.17421 0.81436 0.72680 0.66770 0.94981 0.95774 0.81764 0.21307 0.20796 0.04476 0.50249 0.23986 0.50350 0.22604 0.50249 0.23987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F F C C C H H H 0.078809 0.078687 -0.148850 -0.129006 -0.148646 -0.467006 0.524304 -0.574044 0.257650 0.270461 0.257641 0.00000 -6.11833330e-01 -5.44146463e-03 -8.59527092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5551 -0.0138 -2.1847 2.6817 -60.3978 -60.3651 -57.3071 0.0108 2.4645 0.0181 -1.0412 -1.0085 2.0496 0.0108 2.4645 0.0181 66.6432 -0.1836 -27.7754 20.3286 -0.0887 -9.5693 18.4873 -0.1343 -4.7506 -0.0110 -610.5772 -466.1125 -328.0000 0.2408 38.0777 0.0950 0.4895 32.5385 0.3254 -182.4130 -155.6424 -127.8436 0.1615 4.9767 0.1407 0 -1335.1851838 6.874E-9 6.309E-4 -0.7740706,-0.7497646,1.5238351,0.0080105,1.8323093,0.0134765 C01 [X(C3H3Cl2F3)] -0.6118333 -0.0054415 -0.8595271 @ -0.000280735 0.000059133 0.000036373 -0.000279755 -0.000047458 0.000031026 0.000195237 -0.000109999 -0.000055604 -0.000335988 -0.000007174 -0.001956047 0.000255019 -0.000019481 -0.000122037 0.001568165 -0.000030634 -0.000266769 -0.000868029 0.000144273 0.002200490 -0.000297482 0.000006109 0.000716416 -0.000032589 0.000103348 -0.000186851 0.000110357 0.000003160 -0.000206468 -0.000034200 -0.000101277 -0.000190528 163.93330959999997 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11ClClFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000081551 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H3Cl2F3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.93330959999997 0 1 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11ClClFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11349.inp" -scrdir="/scratch/" chk=000081551-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 000081551 1 2 3 4 5 6 7 8 9 10 11 35 35 19 19 19 12 12 12 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 0 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 (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| 0.002324 0.000635 0.006275 0.002396 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.454590e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.6765531734 102 228 102 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 163.93330959999997 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11ClClFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; 0.000000 3.047826 0.000000 3.094958 4.060139 0.000000 3.103003 3.101654 2.269148 0.000000 4.059885 3.096055 2.264413 2.268996 0.000000 1.871979 1.872149 2.440010 2.475649 2.439808 0.000000 2.770589 2.770474 1.411415 1.400672 1.411058 1.556141 0.000000 2.789938 2.789970 2.959383 3.812330 2.958038 1.522919 2.561455 0.000000 3.779721 2.966178 3.328866 4.113403 2.644540 2.165966 2.813021 1.103230 0.000000 2.959580 2.959571 3.959252 4.621195 3.958178 2.155106 3.508156 1.100873 1.793401 0.000000 2.966181 3.779756 2.645997 4.114020 3.326946 2.165906 2.813106 1.103222 1.800694 1.793437 0.000000 C3H3Cl2F3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 163.93330959999997 AuxInfo=1/0/N:8,6,7,1,2,3,4,5/E:(4,5)(6,7,8)/rA:11ClClFFFCCCHHH/rB:;;;;s1s2;s3s4s5s6;s6;s8;s8;s8;/rC:;;;;;;;;;;; 1.5341763 1.3000732 1.0423731 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= 1953 NPrTT= 9491 LenC2= 1821 LenP2D= 6160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 5.57D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1335.02050614976 -1335.02221900308 -0.001712853325 -1335.16970532173 -0.147486318651 -1335.17621481273 -0.006509490998 -1335.18446875781 -0.008253945081 -1335.18501917309 -0.000550415278 -1335.18504243483 -0.000023261737 -1335.18504345163 -0.000001016804 -1335.18516848408 -0.000125032449 -1335.18516867648 -0.000000192395 -1335.18516865670 0.000000019771 -1335.18516868820 -0.000000031491 -1335.18516868905 -0.000000000853 -1335.18516868913 -0.000000000081 -1335.18516868913 0.000000000005 -1335.18516869 15 1.330838074760e+03 -4.344174638547e+03 1.090474841924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774379. IVT= 51172 IEndB= 51172 NGot= 402653184 MDV= 388802382 LenX= 388802382 LenY= 388791537 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= 5253 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14740108. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 6.95D-15 2.78D-09 XBig12= 9.29D+01 4.11D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 6.95D-15 2.78D-09 XBig12= 1.92D+01 1.05D+00. 33 vectors produced by pass 2 Test12= 6.95D-15 2.78D-09 XBig12= 2.11D-01 8.20D-02. 33 vectors produced by pass 3 Test12= 6.95D-15 2.78D-09 XBig12= 2.66D-04 2.61D-03. 30 vectors produced by pass 4 Test12= 6.95D-15 2.78D-09 XBig12= 1.02D-07 4.87D-05. 3 vectors produced by pass 5 Test12= 6.95D-15 2.78D-09 XBig12= 7.00D-12 4.20D-07. 3 vectors produced by pass 6 Test12= 6.95D-15 2.78D-09 XBig12= 1.49D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 168 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 45.546 -0.005 63.403 -4.731 0.001 47.935 69.208 -0.017 122.976 -14.164 0.004 75.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT164.700S 2017-06-13T07:59:19.000+02:00 -100.73473 -100.73471 -24.33075 -24.33064 -24.32907 -10.18468 -10.07343 -9.94175 -9.21341 -9.21338 -7.04011 -7.04008 -7.02518 -7.02516 -7.02475 -7.02473 -1.21886 -1.14104 -1.14012 -0.86259 -0.77571 -0.72449 -0.67904 -0.59081 -0.54519 -0.54394 -0.50506 -0.45392 -0.43197 -0.41535 -0.41199 -0.40180 -0.38455 -0.38247 -0.37611 -0.36778 -0.36506 -0.31242 -0.29820 -0.29440 -0.28500 -0.09312 -0.07773 0.02011 0.02460 0.05020 0.09435 0.11089 0.11585 0.15339 0.15487 0.21688 0.22614 0.26267 0.30477 0.30860 0.31890 0.35920 0.38925 0.39379 0.49502 0.56045 0.58768 0.65297 0.67095 0.68779 0.71393 0.72698 0.74756 0.74962 0.86250 0.89594 0.91516 0.92397 0.93135 0.95980 0.96006 1.06155 1.06536 1.07771 1.11050 1.13679 1.16799 1.80953 1.83865 2.07632 5.84009 5.86972 5.87481 5.87538 5.88166 5.89174 8.61362 8.69687 22.23065 22.43874 22.56519 52.89637 52.91363 53.00367 217.49044 217.57658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F F C C C H H H 0.078843 0.078725 -0.148837 -0.129007 -0.148633 -0.467034 0.524205 -0.573862 0.257591 0.270429 0.257581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl F F F C C C 0.078843 0.078725 -0.148837 -0.129007 -0.148633 -0.467034 0.524205 0.211739 0.00000 4.43970023e-01 -1.64154253e-04 9.57017905e-01 4.55456345e+01 -5.42554438e-03 6.34026071e+01 -4.73117165e+00 8.81031911e-04 4.79352111e+01 -8.3738 0.0023 0.0025 0.0029 9.9623 10.4274 75.5214 167.8286 186.6954 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 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 75.4636 167.8283 186.6852 241.6992 270.6799 277.7163 287.7619 338.0838 349.6884 443.9889 479.5308 523.1371 614.8588 686.9499 768.6243 1030.5488 1036.5918 1067.6251 1086.8878 1097.9045 1214.9573 1403.3419 1456.2029 1457.1922 3011.3917 3114.2093 3130.1861 15.2906 17.7820 9.2573 20.0432 1.0508 4.5901 4.4189 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