Gaussian 09 GINC-KIMIK2131 CBGUSER 000076650 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.74690639999994 0 1 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(2,3)(4,5,6,7,8,9)(10,11)/rA:11ClClClClClClFFCCC/rB:;;;;;;;s7s8;s1s2s3s9;s4s5s6s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25373.inp" -scrdir="/scratch/" chk=000076650.chk nprocshared=8 mem=31GB #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 000076650 1 2 3 4 5 6 7 8 9 10 11 35 35 35 35 35 35 19 19 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 1 1 0 0 0 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 7 8 9 9 10 10 10 11 11 11 9 9 10 11 1.788 1.8152 1.7891 1.8152 1.7879 1.789 1.3736 1.3736 1.5477 1.5476 estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 10 11 10 11 11 2 3 9 3 9 9 5 6 9 6 9 9 104.6601 106.9551 106.8821 106.8795 106.9674 123.1161 106.2142 108.8393 113.4928 106.1201 108.2654 113.3992 106.2119 106.1244 108.2702 108.8337 113.5104 113.3808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -55.8455 -173.4963 69.0261 55.8088 -61.842 -179.3196 -179.9944 62.3548 -55.1228 55.8232 173.4849 -61.6519 -55.8377 61.8239 -173.3129 -179.9951 -62.3335 62.5297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4095 NPrTT= 18370 LenC2= 3392 LenP2D= 9899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.73D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00777 0.04153 0.06858 0.07109 0.08820 0.09617 0.10028 0.14168 0.17050 0.18740 0.22313 0.24955 0.25056 0.25329 0.25422 0.26125 0.26620 0.26845 0.27115 0.27876 0.31905 0.37303 0.40902 0.42711 0.50774 0.52698 RFO step: Lambda=-1.16688231D-06. 1 2 3 0.00198007 0.00000203 0.00000000 0.00000256 0.00000193 0.00000193 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 3.51638 3.49715 3.48482 3.51571 3.48623 3.49696 2.68444 2.68537 2.99924 3.00133 1.85952 1.88033 1.84363 1.84352 1.88044 2.14034 1.87720 1.89904 1.87510 1.91441 1.94108 1.95454 1.89903 1.87804 1.87563 1.91262 1.95549 1.94062 -0.76627 -2.81624 1.31801 1.21589 -0.83409 -2.98302 -2.90835 1.32485 -0.82408 1.22297 -2.97505 -0.82809 -0.75929 1.32588 -2.81035 -2.90133 -0.81616 1.33080 0.00000 -0.00004 0.00006 0.00006 -0.00009 0.00002 0.00036 0.00013 -0.00012 -0.00038 0.00004 -0.00012 -0.00013 -0.00007 -0.00010 0.00035 -0.00006 -0.00002 -0.00007 -0.00009 0.00021 0.00001 -0.00003 -0.00002 -0.00010 -0.00001 0.00016 -0.00001 0.00005 0.00005 0.00000 0.00001 0.00001 -0.00004 0.00007 0.00007 0.00001 -0.00003 -0.00004 0.00005 0.00002 0.00001 0.00011 -0.00006 -0.00006 0.00003 0.00112 -0.00081 0.00057 0.00047 0.00022 0.00019 0.00097 0.00071 -0.00026 -0.00101 0.00005 -0.00058 -0.00014 0.00036 -0.00028 0.00054 -0.00037 -0.00031 -0.00007 -0.00002 0.00051 0.00019 -0.00003 -0.00065 0.00026 0.00050 -0.00012 0.00001 -0.00022 -0.00002 -0.00052 -0.00025 -0.00004 -0.00055 0.00011 0.00031 -0.00019 -0.00056 -0.00050 0.00007 -0.00043 -0.00037 0.00020 -0.00109 -0.00103 -0.00047 -0.00098 0.00063 -0.00015 0.00016 -0.00070 -0.00002 0.00025 -0.00025 -0.00030 -0.00077 -0.00046 -0.00001 -0.00001 -0.00009 0.00013 0.00032 0.00028 0.00000 0.00042 -0.00038 -0.00013 -0.00015 -0.00025 0.00019 -0.00025 -0.00010 0.00012 0.00028 0.00327 0.00275 0.00344 0.00269 0.00218 0.00287 0.00304 0.00252 0.00321 0.00071 0.00030 0.00047 0.00118 0.00078 0.00094 0.00093 0.00053 0.00069 0.00014 -0.00018 0.00043 0.00063 -0.00048 0.00017 0.00122 0.00046 -0.00057 -0.00177 -0.00041 -0.00058 -0.00015 0.00027 -0.00016 0.00086 -0.00009 -0.00031 0.00035 -0.00039 0.00038 0.00005 -0.00028 -0.00046 0.00001 0.00040 0.00000 0.00029 0.00305 0.00273 0.00292 0.00245 0.00213 0.00232 0.00315 0.00282 0.00302 0.00015 -0.00019 0.00054 0.00075 0.00041 0.00114 -0.00016 -0.00050 0.00023 3.51653 3.49697 3.48525 3.51634 3.48576 3.49713 2.68566 2.68583 2.99867 2.99956 1.85911 1.87974 1.84348 1.84379 1.88029 2.14120 1.87711 1.89873 1.87545 1.91402 1.94146 1.95459 1.89875 1.87758 1.87564 1.91301 1.95549 1.94091 -0.76322 -2.81352 1.32093 1.21834 -0.83196 -2.98070 -2.90521 1.32768 -0.82106 1.22312 -2.97524 -0.82755 -0.75853 1.32629 -2.80921 -2.90149 -0.81667 1.33102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000117 0.005764 0.001980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.256316e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 7 8 9 9 10 10 10 11 11 11 9 9 10 11 1.8608 1.8506 1.8441 1.8604 1.8448 1.8505 1.4205 1.421 1.5871 1.5882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 7 7 7 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 10 11 10 11 11 2 3 9 3 9 9 5 6 9 6 9 9 106.5426 107.7348 105.6324 105.6261 107.7414 122.6322 107.5555 108.8068 107.4352 109.6875 111.2155 111.9871 108.8065 107.6038 107.4656 109.585 112.0413 111.1895 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 -43.9038 -161.3589 75.5164 69.6653 -47.7897 -170.9144 -166.6364 75.9086 -47.2162 70.0711 -170.4576 -47.4459 -43.504 75.9673 -161.021 -166.2339 -46.7627 -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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 286.74690639999994 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(2,3)(4,5,6,7,8,9)(10,11)/rA:11ClClClClClClFFCCC/rB:;;;;;;;s7s8;s1s2s3s9;s4s5s6s9;/rC:;;;;;;;;;;; 0.000000 2.881690 0.000000 2.909212 2.880789 0.000000 5.452571 4.957785 5.042800 0.000000 5.086619 3.106713 4.227126 2.881576 0.000000 5.084991 4.306101 3.168734 2.880816 2.908948 0.000000 3.012815 3.941334 3.153890 2.912287 3.971330 3.071015 0.000000 3.010969 2.981275 3.974871 2.914065 3.076403 3.971773 2.174513 0.000000 2.792580 2.729699 2.792044 2.729723 2.792686 2.791594 1.373595 1.373584 0.000000 1.787972 1.815168 1.789074 4.230278 3.470488 3.470218 2.349917 2.348767 1.547712 0.000000 4.274009 3.369307 3.402251 1.815189 1.787862 1.788984 2.348733 2.350014 1.547614 2.721720 0.000000 0.7362291 0.4058584 0.4018484 -100.74451 -24.33379 -24.33353 -10.15043 -10.11142 -10.11102 -9.23370 -9.23352 -9.23238 -9.23157 -9.22498 -9.22489 -7.06080 -7.06037 -7.05927 -7.05848 -7.05204 -7.05183 -7.04487 -7.04466 -7.04464 -7.04459 -7.04352 -7.04340 -7.04270 -7.04253 -7.03614 -7.03612 -7.03609 -7.03584 -1.22588 -1.15572 -0.92648 -0.91349 -0.80954 -0.80547 -0.79759 -0.79495 -0.73757 -0.65163 -0.58470 -0.54970 -0.53281 -0.52832 -0.46937 -0.46652 -0.45967 -0.45374 -0.41888 -0.40061 -0.38577 -0.38391 -0.35117 -0.34452 -0.33876 -0.33142 -0.32642 -0.31456 -0.31209 -0.30952 -0.29133 -0.28922 -0.28401 -0.27653 -0.10198 -0.08733 -0.08201 -0.08097 -0.05216 -0.04846 0.07545 0.08144 0.09213 0.13682 0.24841 0.26047 0.27316 0.28667 0.29262 0.33594 0.35693 0.37694 0.39860 0.42780 0.50822 0.52736 0.54579 0.56129 0.58093 0.59157 0.61271 0.62025 0.62429 0.64265 0.66209 0.66507 0.67693 0.69458 0.71076 0.73064 0.74699 0.76998 0.80912 0.82787 0.85107 0.89197 0.90336 0.91802 0.94393 0.96005 0.96922 1.01679 1.04794 1.06782 1.09308 1.24038 1.82889 2.00686 5.80725 5.81279 5.81401 5.82749 5.83822 5.84133 5.84663 5.84845 5.85324 5.85840 5.86042 5.86511 5.87151 5.87477 5.87875 5.88227 5.94282 5.95218 8.45826 8.64484 8.66499 8.68761 8.77617 8.81323 22.25286 22.44933 22.46137 52.91820 52.97901 217.31693 217.54185 217.54808 217.58471 217.68228 217.70574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.75382 -100.75314 -100.75201 -100.75112 -100.74498 -100.74451 -24.33379 -24.33353 -10.15043 -10.11142 -10.11102 -9.23370 -9.23352 -9.23238 -9.23157 -9.22498 -9.22489 -7.06080 -7.06037 -7.05927 -7.05848 -7.05204 -7.05183 -7.04487 -7.04466 -7.04464 -7.04459 -7.04352 -7.04340 -7.04270 -7.04253 -7.03614 -7.03612 -7.03609 -7.03584 -1.22588 -1.15572 -0.92648 -0.91349 -0.80954 -0.80547 -0.79759 -0.79495 -0.73757 -0.65163 -0.58470 -0.54970 -0.53281 -0.52832 -0.46937 -0.46652 -0.45967 -0.45374 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0.00265 -0.00210 0.00126 -0.00204 -0.00216 0.07108 -0.00369 0.00287 0.13702 -0.04523 0.07720 0.00098 -0.00030 0.11009 -0.04338 0.00003 0.13243 -0.01368 0.01115 -0.00884 -0.06539 -0.01172 0.13259 0.03008 0.00908 -0.06482 0.00908 -0.03948 0.01970 0.40993 0.14890 0.13547 0.64061 0.27219 -0.80081 0.01102 0.02454 0.06696 0.15015 -0.05190 -0.04365 1.02352 -0.48110 2.08952 -0.08001 -3.25418 0.10285 0.11205 0.00790 0.73310 -0.04484 -0.05641 -0.22989 -0.08182 -0.06720 -1.47226 -0.24446 -1.07039 1.07055 -0.89482 -0.55475 -0.00352 0.13962 -0.43246 0.24202 0.30265 -0.02905 -0.26386 -0.05272 1.30904 0.63424 2.63567 0.25234 0.58692 -0.97423 -0.21321 0.13754 -0.35390 2.17885 0.00934 -0.17265 -0.00681 -0.14535 0.03268 -0.11710 -0.18026 0.05991 -0.01549 -0.02168 -0.00853 -0.18769 -0.04943 -0.00741 -0.06047 0.00873 0.13382 -0.14990 -0.08559 -0.00355 0.00802 0.01228 -0.12276 -0.19549 -0.66998 0.07499 0.60442 -0.00111 -0.00097 -0.00565 -0.06650 0.00109 0.00251 0.03273 -0.02851 -0.14236 0.01784 0.12775 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74388 1.22395 0.97518 1.01030 1.09964 0.89751 1.78777 1.79531 1.80390 0.22842 0.22747 0.22662 0.73469 0.83379 0.94524 0.61554 0.71294 0.90793 0.74388 1.22395 0.97498 1.01083 1.09571 0.90246 1.80351 1.79721 1.78654 0.22690 0.22754 0.22872 0.93709 0.85605 0.71672 0.92689 0.79971 0.55598 0.74388 1.22395 0.97509 1.01037 1.09862 0.90016 1.80339 1.79231 1.79155 0.22673 0.22791 0.22798 0.93764 0.79386 0.78413 0.91586 0.69831 0.64372 0.74388 1.22395 0.97508 1.01067 1.09760 0.89834 1.78933 1.79367 1.80397 0.22843 0.22783 0.22678 0.75301 0.81048 0.94431 0.65702 0.68547 0.91847 0.74388 1.22395 0.97510 1.01034 1.09906 0.89916 1.80326 1.79655 1.78746 0.22682 0.22743 0.22839 0.93522 0.84941 0.73120 0.91468 0.76964 0.56818 0.74388 1.22395 0.97507 1.01044 1.09846 0.89987 1.80301 1.79528 1.78896 0.22684 0.22757 0.22822 0.93199 0.83289 0.75088 0.91457 0.74281 0.59787 1.13100 0.86124 1.03060 0.90991 1.42646 1.28692 1.21353 0.46540 0.41673 0.36592 1.13100 0.86124 1.03090 0.90914 1.42570 1.26630 1.23444 0.46334 0.40268 0.37791 1.17465 0.81390 0.79498 0.19077 0.93363 0.78223 0.68076 -0.14287 0.04256 0.02438 1.17458 0.81376 0.70123 1.03618 0.86162 0.82748 0.80611 0.21613 0.22595 0.21145 1.17458 0.81376 0.70228 1.02936 0.85598 0.82763 0.81268 0.22023 0.22100 0.21193 0.1419 -0.9612 0.1108 0.9780 -102.5474 -103.5551 -102.7095 0.5619 0.3222 -0.2760 0.3900 -0.6177 0.2278 0.5619 0.3222 -0.2760 3.1492 61.1722 2.1996 -0.0080 29.8576 2.1195 -0.8004 11.2495 2.4475 -0.3111 -2035.4369 -809.3808 -756.7428 5.6264 1.7600 0.3752 -2.0309 -0.1954 3.4384 -461.5296 -473.2450 -249.0476 0.0899 1.5112 2.1112 0 0 0 0 0 0 0 0 0 0 0 286.74690639999994 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(2,3)(4,5,6,7,8,9)(10,11)/rA:11ClClClClClClFFCCC/rB:;;;;;;;s7s8;s1s2s3s9;s4s5s6s9;/rC:;;;;;;;;;;; 0.000000 2.994108 0.000000 3.012584 3.020732 0.000000 5.484595 5.045059 5.174293 0.000000 5.172899 3.313553 3.813486 3.012893 0.000000 5.051436 4.888949 3.319316 2.994662 3.019356 0.000000 2.857263 4.057602 3.308008 3.124694 4.062360 2.936825 0.000000 3.118325 2.940089 4.061480 2.855069 3.316185 4.057368 2.277458 0.000000 2.784118 2.840689 2.848020 2.785207 2.850449 2.841046 1.420543 1.421037 0.000000 1.860791 1.850610 1.844089 4.307955 3.378804 3.654813 2.431145 2.398610 1.587129 0.000000 4.309044 3.651589 3.380521 1.860434 1.844836 1.850510 2.399240 2.432554 1.588237 2.785689 0.000000 0.6815264 0.3905684 0.3881813 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= 154 154 154 154 154 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 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 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 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 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= 4095 NPrTT= 18370 LenC2= 3372 LenP2D= 9813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.51D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -3073.29831276383 -3073.23963746531 0.058675298520 -3073.42580468211 -0.186167216798 -3073.45343341408 -0.027628731969 -3073.45869841161 -0.005264997532 -3073.45981263518 -0.001114223562 -3073.45982216865 -0.000009533477 -3073.45982424238 -0.000002073729 -3073.46027306319 -0.000448820805 -3073.46027343372 -0.000000370532 -3073.46027329681 0.000000136910 -3073.46027350100 -0.000000204196 -3073.46027350317 -0.000000002161 -3073.46027350334 -0.000000000173 -3073.46027350338 -0.000000000046 -3073.46027350337 0.000000000017 -3073.46027350 16 3.065446963021e+03 -1.021832268340e+04 2.619839536687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001077. IVT= 95676 IEndB= 95676 NGot= 4160749568 MDV= 4081758252 LenX= 4081758252 LenY= 4081732847 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.58415359e-02 -3.78177284e-01 4.36062141e-02 1 2 3 4 5 6 7 8 9 10 11 17 17 17 17 17 17 9 9 6 6 6 0.013153287 0.026056029 0.005285410 0.006368819 -0.011483504 -0.026563374 0.002797559 -0.013570663 0.027172586 -0.014806703 0.023501856 0.000512061 -0.003274153 -0.015037806 -0.025112397 -0.001360250 -0.016130627 0.025101237 -0.000108222 0.018633193 0.038920257 0.001015712 0.021087109 -0.035858084 0.006170030 -0.010313909 0.003642878 -0.002821982 -0.019002637 -0.012498360 -0.007134098 -0.003739041 -0.000602214 0.038920257 0.017021744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3073.47970205817 -3073.47972672500 -0.000024666831 -3073.47972635756 0.000000367442 -3073.47972718588 -0.000000828329 -3073.47972722587 -0.000000039983 -3073.47972723920 -0.000000013332 -3073.47972723946 -0.000000000256 -3073.47972723949 -0.000000000031 -3073.47972723945 0.000000000036 -3073.47972724 9 3.064493153339e+03 -1.014233519658e+04 2.582580563242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001077. IVT= 95676 IEndB= 95676 NGot= 4160749568 MDV= 4081758252 LenX= 4081758252 LenY= 4081732847 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.756369 -100.756216 -100.752723 -100.752719 -100.749319 -100.749223 -24.332204 -24.332080 -10.154543 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74389 1.22393 0.97521 1.01078 1.10082 0.90405 1.79013 1.79345 1.80253 0.22846 0.22798 0.22703 0.76142 0.80587 0.92442 0.69030 0.71732 0.89984 0.74389 1.22394 0.97515 1.01087 1.10091 0.90456 1.80278 1.80105 1.78238 0.22702 0.22710 0.22921 0.92714 0.90597 0.66135 0.92552 0.87432 0.51057 0.74389 1.22394 0.97523 1.01058 1.10146 0.90559 1.80341 1.78911 1.79374 0.22692 0.22842 0.22786 0.93559 0.74970 0.81080 0.93611 0.65187 0.72884 0.74389 1.22393 0.97521 1.01078 1.10084 0.90407 1.79062 1.79238 1.80311 0.22840 0.22811 0.22695 0.76785 0.79179 0.93216 0.69979 0.69511 0.91232 0.74389 1.22394 0.97523 1.01058 1.10146 0.90557 1.80337 1.79165 1.79124 0.22692 0.22814 0.22814 0.93503 0.78291 0.77799 0.93602 0.70061 0.68082 0.74389 1.22394 0.97514 1.01088 1.10091 0.90453 1.80269 1.79934 1.78419 0.22703 0.22730 0.22899 0.92592 0.88350 0.68506 0.92441 0.84148 0.54442 1.13105 0.86121 1.03286 0.91819 1.42472 1.29755 1.18007 0.47238 0.43453 0.37261 1.13105 0.86121 1.03286 0.91826 1.42478 1.26042 1.21697 0.47249 0.41484 0.39254 1.17484 0.81388 0.79450 0.25944 0.90858 0.75610 0.65990 -0.12637 0.04816 0.02267 1.17481 0.81375 0.70776 1.02095 0.82676 0.79378 0.77604 0.18966 0.20332 0.20780 1.17481 0.81375 0.70773 1.02135 0.82774 0.79289 0.77536 0.18936 0.20380 0.20763 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl Cl F F C C C 0.172565 0.166279 0.156949 0.172678 0.156490 0.166398 -0.125166 -0.125421 0.688298 -0.714642 -0.714428 0.00000 -4.85363897e-03 -4.31003627e-01 -2.33578458e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0123 -1.0955 -0.0594 1.0972 -102.8571 -103.5047 -102.3758 -0.0222 0.1117 -0.0668 0.0554 -0.5922 0.5367 -0.0222 0.1117 -0.0668 0.8933 59.8786 1.9767 -0.1086 29.1989 1.6625 0.2559 11.3068 2.0475 1.3006 -2087.9296 -856.5653 -810.0741 3.8948 42.6199 2.2230 -3.0647 20.1765 -0.1900 -476.0382 -485.7736 -270.0248 0.3863 19.1055 2.9798 0 -3073.4797272 4.392E-9 1.763E-4 0.0412014,-0.4402617,0.3990603,-0.0164901,0.0830413,-0.0496324 C01 [X(C3Cl6F2)] -0.0048536 -0.4310036 -0.0233578 @ -0.000006487 0.000000724 0.000037785 0.000077943 0.000033430 0.000045660 0.000023506 -0.000060271 0.000003825 -0.000031350 0.000059113 0.000021925 -0.000051364 0.000086959 0.000045440 -0.000027616 0.000022852 0.000022923 0.000017294 0.000174644 0.000319135 -0.000032652 0.000109498 -0.000067381 -0.000239393 -0.000676927 -0.000272876 -0.000147225 0.000196535 -0.000111055 0.000417343 0.000053443 -0.000045382 286.74690639999994 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(2,3)(4,5,6,7,8,9)(10,11)/rA:11ClClClClClClFFCCC/rB:;;;;;;;s7s8;s1s2s3s9;s4s5s6s9;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000076650 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3Cl6F2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 286.74690639999994 0 1 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(2,3)(4,5,6,7,8,9)(10,11)/rA:11ClClClClClClFFCCC/rB:;;;;;;;s7s8;s1s2s3s9;s4s5s6s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2114.inp" -scrdir="/scratch/" chk=000076650-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 000076650 1 2 3 4 5 6 7 8 9 10 11 35 35 35 35 35 35 19 19 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 1 1 0 0 0 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| 0.000613 0.000165 0.008646 0.003402 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.194105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.7817494784 158 336 158 69 69 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 0 286.74690639999994 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(2,3)(4,5,6,7,8,9)(10,11)/rA:11ClClClClClClFFCCC/rB:;;;;;;;s7s8;s1s2s3s9;s4s5s6s9;/rC:;;;;;;;;;;; 0.000000 2.994107 0.000000 3.012583 3.020732 0.000000 5.484596 5.045060 5.174294 0.000000 5.172899 3.313553 3.813487 3.012894 0.000000 5.051435 4.888948 3.319316 2.994662 3.019355 0.000000 2.857262 4.057601 3.308008 3.124695 4.062360 2.936825 0.000000 3.118325 2.940089 4.061480 2.855069 3.316185 4.057367 2.277459 0.000000 2.784118 2.840688 2.848020 2.785208 2.850450 2.841045 1.420544 1.421037 0.000000 1.860790 1.850610 1.844088 4.307956 3.378805 3.654813 2.431145 2.398611 1.587129 0.000000 4.309044 3.651588 3.380521 1.860434 1.844836 1.850510 2.399240 2.432554 1.588237 2.785689 0.000000 C3Cl6F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 286.74690639999994 AuxInfo=1/0/N:9,10,11,1,2,3,4,5,6,7,8/E:(2,3)(4,5,6,7,8,9)(10,11)/rA:11ClClClClClClFFCCC/rB:;;;;;;;s7s8;s1s2s3s9;s4s5s6s9;/rC:;;;;;;;;;;; 0.6815264 0.3905684 0.3881813 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= 4095 NPrTT= 18370 LenC2= 3372 LenP2D= 9813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.51D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -3073.29807964131 -3073.18001664117 0.118063000136 -3073.45938838876 -0.279371747589 -3073.47402483087 -0.014636442116 -3073.47817147136 -0.004146640482 -3073.47965320817 -0.001481736817 -3073.47966995465 -0.000016746471 -3073.47967270292 -0.000002748277 -3073.47973719276 -0.000064489839 -3073.47973766026 -0.000000467503 -3073.47973762001 0.000000040257 -3073.47973768219 -0.000000062182 -3073.47973768360 -0.000000001412 -3073.47973768377 -0.000000000173 -3073.47973768374 0.000000000035 -3073.47973768379 -0.000000000047 -3073.47973768 16 3.064493049361e+03 -1.014233461194e+04 2.582580075414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001009. IVT= 95608 IEndB= 95608 NGot= 939524096 MDV= 860532848 LenX= 860532848 LenY= 860507443 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= 12561 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80909242. 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= 12561 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= 1.71D-14 2.78D-09 XBig12= 1.65D+02 3.44D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.71D-14 2.78D-09 XBig12= 3.50D+01 9.86D-01. 33 vectors produced by pass 2 Test12= 1.71D-14 2.78D-09 XBig12= 5.14D-01 1.27D-01. 33 vectors produced by pass 3 Test12= 1.71D-14 2.78D-09 XBig12= 2.25D-03 7.86D-03. 33 vectors produced by pass 4 Test12= 1.71D-14 2.78D-09 XBig12= 2.33D-06 2.60D-04. 20 vectors produced by pass 5 Test12= 1.71D-14 2.78D-09 XBig12= 3.37D-09 8.22D-06. 3 vectors produced by pass 6 Test12= 1.71D-14 2.78D-09 XBig12= 1.05D-12 1.52D-07. 1 vectors produced by pass 7 Test12= 1.71D-14 2.78D-09 XBig12= 3.33D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 189 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.946 -0.028 88.523 -0.389 0.045 94.724 122.733 -0.084 174.374 -2.294 0.139 200.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT352S 2017-06-10T03:53:18.000+02:00 -100.75637 -100.75623 -100.75273 -100.75272 -100.74933 -100.74922 -24.33221 -24.33208 -10.15455 -10.12040 -10.12035 -9.23515 -9.23501 -9.23144 -9.23143 -9.22786 -9.22775 -7.06217 -7.06203 -7.05867 -7.05866 -7.05517 -7.05507 -7.04654 -7.04646 -7.04639 -7.04631 -7.04273 -7.04272 -7.04269 -7.04268 -7.03925 -7.03914 -7.03903 -7.03892 -1.19551 -1.14003 -0.90085 -0.88758 -0.80033 -0.79567 -0.79147 -0.79005 -0.72994 -0.64197 -0.57734 -0.53810 -0.51864 -0.51725 -0.46094 -0.45539 -0.45165 -0.44392 -0.40823 -0.39564 -0.38319 -0.37766 -0.34312 -0.33802 -0.33421 -0.32811 -0.32308 -0.31094 -0.31041 -0.31018 -0.29620 -0.29497 -0.28725 -0.28710 -0.12363 -0.11258 -0.10316 -0.09974 -0.07149 -0.07051 0.03648 0.05048 0.05941 0.10899 0.24607 0.26172 0.27322 0.28285 0.29262 0.33394 0.34837 0.37130 0.40313 0.41068 0.51350 0.52893 0.54662 0.55375 0.57657 0.57793 0.60243 0.62764 0.63568 0.64952 0.65272 0.66396 0.68487 0.69026 0.69854 0.71544 0.74395 0.76345 0.79725 0.82967 0.84822 0.86000 0.89305 0.90083 0.90689 0.93878 0.97590 1.00230 1.02418 1.06666 1.07442 1.19389 1.79209 1.99061 5.79569 5.79983 5.80515 5.82598 5.83094 5.83662 5.84145 5.85201 5.85755 5.86126 5.86430 5.87003 5.87311 5.87730 5.87931 5.87950 5.92470 5.94527 8.44443 8.61062 8.64869 8.65652 8.71261 8.75330 22.24460 22.42214 22.44190 52.89882 52.96883 217.30192 217.49604 217.52433 217.54029 217.60072 217.63691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl Cl F F C C C 0.172523 0.166272 0.156928 0.172647 0.156451 0.166371 -0.125164 -0.125429 0.688232 -0.714532 -0.714301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl Cl F F C C C 0.172523 0.166272 0.156928 0.172647 0.156451 0.166371 -0.125164 -0.125429 0.688232 -0.714532 -0.714301 0.00000 7.89669278e-04 -4.31602396e-01 1.02344403e-03 8.29458705e+01 -2.79768846e-02 8.85233970e+01 -3.88582135e-01 4.45993331e-02 9.47237831e+01 -11.3519 -9.1440 -0.0020 0.0016 0.0018 7.8963 26.6307 72.0142 129.2506 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 26.6290 71.9532 129.2506 161.3806 172.7139 176.8403 187.5167 241.4277 250.5350 264.8636 269.9782 277.9943 306.4021 325.4337 380.0455 381.3436 417.4625 530.7756 608.9175 726.4396 735.1915 759.4078 781.0786 842.1687 1013.8035 1049.7996 1055.7960 34.3914 24.2229 30.9865 31.4922 30.9414 29.6951 33.5167 26.5485 29.1435 24.9574 29.9772 22.7064 26.3381 24.3683 30.0597 31.4423 20.4272 17.7091 13.8474 12.8154 12.7741 12.6745 12.9832 13.2691 13.0473 12.7827 12.0783 0.0144 0.0739 0.3050 0.4832 0.5438 0.5471 0.6944 0.9117 1.0778 1.0316 1.2874 1.0339 1.4569 1.5206 2.5580 2.6940 2.0975 2.9395 3.0251 3.9846 4.0680 4.3066 4.6668 5.5449 7.9009 8.3001 7.9326 0.0166 0.2718 0.0912 0.0024 0.4822 0.8436 0.0028 0.0009 0.2655 0.0123 0.1224 1.0080 0.0648 0.4165 3.3920 0.0218 11.7243 22.6406 151.3598 3.5367 12.2402 189.6757 269.9309 56.0072 54.0260 24.6921 9.4400 17 17 17 17 17 17 9 9 6 6 6 -0.02 -0.15 -0.26 -0.02 0.35 0.20 0.16 -0.26 0.36 0.02 -0.15 0.27 -0.16 -0.26 -0.36 0.03 0.35 -0.20 -0.04 0.07 0.01 0.04 0.07 -0.01 0.00 0.06 0.00 0.02 0.02 0.07 -0.02 0.02 -0.07 -0.07 0.03 0.29 0.23 -0.05 0.05 -0.12 0.10 -0.07 -0.08 -0.02 0.28 -0.11 -0.09 -0.07 0.23 0.04 0.05 -0.05 -0.33 -0.44 -0.05 0.33 -0.45 -0.03 0.00 -0.19 -0.01 0.00 0.02 -0.01 -0.01 0.02 -0.23 -0.27 0.09 0.20 -0.08 -0.02 0.44 0.15 -0.09 0.23 -0.27 -0.08 -0.43 0.14 0.08 -0.20 -0.08 0.02 -0.07 0.25 0.01 0.07 0.25 -0.02 0.00 0.23 0.00 0.08 0.07 0.02 -0.09 0.07 -0.01 -0.02 -0.10 -0.25 0.49 0.06 -0.06 -0.27 -0.04 -0.12 0.01 -0.09 0.25 0.28 -0.05 0.11 -0.48 0.05 0.06 0.21 0.13 0.04 -0.21 0.12 -0.04 0.00 0.08 0.00 0.04 0.02 -0.17 -0.05 0.01 0.16 0.31 0.13 0.05 -0.28 -0.33 -0.10 -0.03 -0.21 0.13 0.32 -0.13 0.06 -0.02 0.21 0.13 -0.30 0.33 -0.10 -0.05 -0.24 -0.18 -0.05 0.24 -0.19 0.05 0.00 0.02 0.06 -0.12 0.05 0.06 0.12 0.06 -0.11 0.02 -0.01 -0.27 0.05 0.03 0.43 0.27 -0.03 -0.12 -0.01 -0.01 0.43 -0.27 -0.03 -0.27 -0.05 0.03 -0.02 -0.31 -0.11 -0.02 0.30 -0.11 -0.07 0.00 0.14 -0.06 0.10 0.12 -0.06 -0.10 0.12 0.46 0.25 0.05 0.24 -0.14 -0.02 0.29 -0.12 0.11 -0.46 0.24 -0.05 -0.30 -0.11 -0.11 -0.24 -0.14 0.02 0.12 0.03 0.00 -0.12 0.02 -0.01 0.00 0.01 0.00 0.15 -0.02 -0.01 -0.15 -0.02 0.00 0.17 -0.08 -0.01 0.08 0.25 0.22 0.09 0.14 -0.30 -0.16 -0.08 0.01 -0.09 0.14 0.29 -0.08 0.25 -0.22 -0.16 -0.38 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