Gaussian 09 GINC-KIMIK2123 CBGUSER 000009643 EM64L-G09RevD.01 16-Apr-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 232.9392191999999 0 1 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/rA:12ClClFFFFFFCCCC/rB:;;;;;;;s1s3;s2s4s9;s5s6s9;s7s8s10s11;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5260.inp" -scrdir="/scratch/" chk=000009643.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 000009643 1 2 3 4 5 6 7 8 9 10 11 12 35 35 19 19 19 19 19 19 12 12 12 12 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 3 3 1 1 1 1 1 1 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 6 7 8 9 9 10 11 9 10 9 10 11 11 12 12 10 11 12 12 1.7977 1.7975 1.3581 1.3582 1.3536 1.3516 1.3538 1.3517 1.5429 1.5431 1.5428 1.5429 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 A23 A24 1 1 1 3 3 10 2 2 2 4 4 9 5 5 5 6 6 9 7 7 7 8 8 10 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 10 11 10 11 11 4 9 12 9 12 12 6 9 12 9 12 12 8 10 11 10 11 11 108.0112 116.2559 116.0931 114.6882 113.7294 87.1572 107.9991 116.3462 116.0705 114.6824 113.6705 87.1676 106.4256 115.4233 115.3771 116.4498 115.5837 87.1597 106.4211 115.4028 115.3943 116.4605 115.5762 87.1664 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 2 2 2 4 4 4 9 9 9 5 5 5 6 6 6 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 4 12 2 4 12 2 4 12 5 6 12 5 6 12 5 6 12 7 8 11 7 8 11 7 8 11 7 8 10 7 8 10 7 8 10 -99.2961 28.0831 142.8955 28.0202 155.3995 -89.7881 142.8939 -89.7268 25.0856 100.1121 -25.7734 -143.0461 -26.1423 -152.0278 90.6995 -141.9268 92.1878 -25.085 -26.2923 99.577 -143.153 -152.4544 -26.5851 90.6849 91.7719 -142.3587 -25.0888 25.1023 -99.9363 141.9709 150.1385 25.0999 -92.9929 -91.7827 143.1787 25.0859 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|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 82 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16540 LenC2= 2913 LenP2D= 9893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.96D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.02557 0.03426 0.05166 0.07402 0.07495 0.07532 0.07560 0.07591 0.08996 0.09380 0.09563 0.09706 0.10534 0.11222 0.12222 0.14016 0.24326 0.25014 0.26314 0.27298 0.27412 0.28225 0.30174 0.39630 0.47473 0.53340 0.54438 0.54481 0.61687 RFO step: Lambda=-8.07068268D-07. 1 2 3 0.00150986 0.00000137 0.00000000 0.00014200 0.00014199 0.00014199 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.44677 3.44746 2.66168 2.66114 2.64195 2.64126 2.64068 2.64251 3.01469 3.00533 3.00545 2.99859 1.92121 2.01398 2.01804 1.97247 1.94963 1.56716 1.92126 2.01394 2.01768 1.97243 1.95022 1.56693 1.90058 1.99209 1.99787 2.00378 1.98291 1.57232 1.90044 2.00408 1.98400 1.99146 1.99714 1.57247 -2.08226 0.15027 2.13342 0.15026 2.38279 -1.91724 2.13288 -1.91777 0.06538 2.11049 -0.10140 -2.12999 -0.10470 -2.31660 1.93800 -2.10823 1.96306 -0.06553 -0.09976 2.11165 -2.12972 -2.31525 -0.10385 1.93796 1.96444 -2.10734 -0.06552 0.05542 -2.14316 2.10328 2.25386 0.05528 -1.98147 -1.98213 2.10248 0.06573 0.00017 0.00008 -0.00022 -0.00014 -0.00014 0.00017 0.00029 -0.00023 0.00014 0.00008 0.00009 0.00009 -0.00006 0.00003 0.00000 0.00005 0.00002 -0.00002 -0.00006 -0.00001 0.00003 0.00006 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00002 -0.00005 0.00003 0.00005 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00003 0.00002 -0.00002 -0.00001 -0.00006 -0.00002 -0.00001 0.00001 0.00005 0.00005 -0.00004 0.00000 0.00001 -0.00004 -0.00005 0.00001 0.00002 0.00002 0.00008 -0.00005 -0.00005 0.00001 0.00001 0.00005 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00008 -0.00019 -0.00027 -0.00012 -0.00051 0.00056 0.00098 -0.00074 0.00017 -0.00013 -0.00018 0.00014 0.00030 -0.00014 -0.00030 0.00069 -0.00006 -0.00070 0.00016 0.00002 -0.00009 0.00034 -0.00013 -0.00048 0.00027 0.00077 0.00086 -0.00098 -0.00068 -0.00049 0.00038 -0.00122 -0.00108 0.00114 0.00113 -0.00067 0.00034 0.00088 0.00067 0.00126 0.00180 0.00159 0.00108 0.00162 0.00141 -0.00173 -0.00187 -0.00078 -0.00181 -0.00196 -0.00086 -0.00234 -0.00248 -0.00139 -0.00282 -0.00242 -0.00116 -0.00282 -0.00241 -0.00115 -0.00306 -0.00265 -0.00139 0.00406 0.00356 0.00229 0.00453 0.00402 0.00275 0.00318 0.00267 0.00140 0.00087 0.00068 -0.00049 -0.00029 -0.00007 0.00018 0.00027 -0.00024 0.00021 0.00029 0.00027 0.00005 -0.00055 0.00007 0.00016 0.00003 0.00046 0.00000 -0.00042 -0.00015 0.00029 0.00021 0.00021 -0.00003 -0.00040 0.00003 0.00022 0.00042 -0.00019 0.00002 -0.00046 0.00042 -0.00027 0.00013 0.00025 0.00005 0.00018 -0.00036 -0.00010 -0.00052 -0.00107 -0.00081 -0.00001 -0.00056 -0.00029 -0.00009 0.00007 0.00017 0.00014 0.00030 0.00040 0.00003 0.00018 0.00029 0.00023 0.00007 0.00041 0.00037 0.00022 0.00055 0.00011 -0.00004 0.00029 -0.00063 0.00004 -0.00019 -0.00116 -0.00049 -0.00073 -0.00073 -0.00006 -0.00029 0.00095 0.00049 -0.00076 -0.00041 -0.00058 0.00074 0.00125 -0.00097 0.00039 0.00017 0.00009 0.00017 -0.00018 -0.00023 -0.00030 0.00064 0.00029 -0.00017 -0.00019 -0.00029 0.00006 0.00048 -0.00002 0.00003 -0.00009 0.00068 0.00095 -0.00064 -0.00095 0.00007 -0.00005 -0.00087 -0.00141 0.00115 0.00125 -0.00007 0.00061 0.00053 0.00060 0.00074 0.00065 0.00073 0.00110 0.00101 0.00109 -0.00191 -0.00183 -0.00066 -0.00167 -0.00159 -0.00042 -0.00235 -0.00226 -0.00109 -0.00262 -0.00242 -0.00079 -0.00239 -0.00219 -0.00056 -0.00292 -0.00272 -0.00109 0.00345 0.00367 0.00212 0.00332 0.00354 0.00199 0.00242 0.00264 0.00110 3.44772 3.44795 2.66092 2.66073 2.64137 2.64200 2.64193 2.64154 3.01508 3.00550 3.00553 2.99876 1.92103 2.01375 2.01774 1.97311 1.94993 1.56699 1.92107 2.01365 2.01774 1.97290 1.95020 1.56696 1.90049 1.99277 1.99882 2.00314 1.98196 1.57239 1.90039 2.00321 1.98259 1.99261 1.99839 1.57240 -2.08165 0.15079 2.13402 0.15100 2.38345 -1.91651 2.13398 -1.91676 0.06647 2.10858 -0.10323 -2.13065 -0.10637 -2.31819 1.93758 -2.11057 1.96080 -0.06662 -0.10237 2.10922 -2.13052 -2.31764 -0.10605 1.93740 1.96153 -2.11006 -0.06662 0.05887 -2.13949 2.10540 2.25718 0.05882 -1.97948 -1.97971 2.10512 0.06683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000074 0.004011 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.090565e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 6 7 8 9 9 10 11 9 10 9 10 11 11 12 12 10 11 12 12 1.824 1.8243 1.4085 1.4082 1.3981 1.3977 1.3974 1.3984 1.5953 1.5904 1.5904 1.5868 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 3 3 10 2 2 2 4 4 9 5 5 5 6 6 9 7 7 7 8 8 10 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 10 11 10 11 11 4 9 12 9 12 12 6 9 12 9 12 12 8 10 11 10 11 11 110.0769 115.3928 115.6249 113.0142 111.7058 89.7917 110.0802 115.3902 115.6047 113.0119 111.7393 89.7786 108.8951 114.1382 114.4696 114.808 113.6121 90.0874 108.8873 114.8253 113.6748 114.1021 114.4278 90.096 -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 = 0.0|-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 = 0.0001|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 2 2 2 4 4 4 9 9 9 5 5 5 6 6 6 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 4 12 2 4 12 2 4 12 5 6 12 5 6 12 5 6 12 7 8 11 7 8 11 7 8 11 7 8 10 7 8 10 7 8 -119.3048 8.6096 122.2358 8.6095 136.5239 -109.8499 122.2052 -109.8804 3.7458 120.9225 -5.8099 -122.0394 -5.9989 -132.7312 111.0392 -120.7925 112.4751 -3.7544 -5.7156 120.9885 -122.0242 -132.6543 -5.9502 111.0371 112.5543 -120.7416 -3.7542 3.1753 -122.7939 120.5089 129.1366 3.1674 -113.5298 -113.5677 120.4632 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.9392191999999 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/rA:12ClClFFFFFFCCCC/rB:;;;;;;;s1s3;s2s4s9;s5s6s9;s7s8s10s11;/rC:;;;;;;;;;;;; 0.000000 3.983240 0.000000 2.566290 3.010579 0.000000 3.008685 2.565966 3.603170 0.000000 3.645598 4.711092 2.728393 4.174804 0.000000 3.028342 4.660176 3.593408 2.962603 2.166508 0.000000 4.646882 3.008409 2.942967 3.586480 2.755316 3.591108 0.000000 4.722905 3.651876 4.175802 2.749142 3.289757 2.761407 2.166690 0.000000 1.797653 2.841295 1.358122 2.444431 2.450864 2.462888 2.859764 3.327591 0.000000 2.840080 1.797464 2.444478 1.358161 3.320887 2.874096 2.450507 2.462942 1.542897 0.000000 2.837737 3.749054 2.431513 2.831116 1.353611 1.351597 2.450433 2.451208 1.543075 2.127311 0.000000 3.748667 2.837026 2.831959 2.430525 2.450072 2.451186 1.353769 1.351746 2.127348 1.542833 1.542878 0.000000 0.8262288 0.7720343 0.5904075 -24.35413 -24.34331 -24.34216 -10.14017 -10.14004 -10.11309 -10.11297 -9.23620 -9.23602 -7.06270 -7.06253 -7.04767 -7.04749 -7.04743 -7.04727 -1.25080 -1.23226 -1.21237 -1.20862 -1.17475 -1.16742 -0.91518 -0.84170 -0.82464 -0.67781 -0.67688 -0.61259 -0.59197 -0.58058 -0.57190 -0.55689 -0.55630 -0.52755 -0.50072 -0.48587 -0.44837 -0.44294 -0.44030 -0.42396 -0.41918 -0.41781 -0.41169 -0.40006 -0.39067 -0.37137 -0.36789 -0.34390 -0.32969 -0.32044 -0.31812 -0.30277 -0.12693 -0.06923 -0.02670 0.03959 0.04687 0.04777 0.05476 0.05973 0.09336 0.10681 0.17321 0.20553 0.20964 0.21594 0.24575 0.28723 0.29868 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0.17383 -0.43535 0.00189 -0.39076 -0.01401 -0.79623 0.02782 1.09339 -0.41262 -1.02715 0.06587 -0.39075 0.27068 -0.47835 0.78924 -0.20270 1.37052 -2.38347 1.45264 -0.06503 -0.08066 -0.14311 -0.28680 -0.69976 0.12242 -0.65806 0.08441 0.03644 -0.27764 -0.29768 0.13828 0.15051 -0.55417 -0.77978 0.37841 -0.34097 0.37137 0.13160 0.08392 0.25396 0.28650 0.49121 -0.25146 1.01108 -1.40491 0.10638 3.14849 0.40844 1.09884 -0.65837 -0.09307 -0.17362 -0.32704 -0.14335 0.01247 -0.37893 -0.04504 -0.03170 -0.04113 0.02491 0.03824 -0.22024 0.11464 0.02336 -0.08333 -0.04650 0.14024 -0.17948 -0.00446 -0.01780 -0.04498 -0.02902 0.00655 0.06482 0.02352 0.00848 -0.00014 -0.00003 -0.00070 -0.00024 -0.00065 -0.00182 0.00161 0.00019 -0.00152 -0.00138 -0.00140 0.00020 -0.00388 -0.00101 0.00083 -0.00060 -0.00020 0.00059 -0.00011 -0.00107 0.00598 -0.00413 -0.00436 0.00809 -0.01146 -0.01709 0.01885 0.00449 -0.00195 0.00852 0.00710 0.00670 0.05458 0.00424 -0.02815 0.02608 -0.01782 -0.08597 -0.02485 0.02197 0.00013 -0.00950 -0.00957 0.02206 -0.06778 0.02021 -0.07086 0.06173 -0.07126 0.00392 0.00555 -0.04427 -0.02732 -0.02761 -0.00939 -0.01040 0.09583 0.04864 -0.12802 0.14123 -0.47913 0.12443 -0.02893 -0.00378 -0.24465 0.08205 1.00582 -0.34894 -0.17563 0.58313 -0.50611 0.11919 -0.08377 -1.46313 -0.30251 -0.93993 0.38088 0.70012 0.86590 1.49141 1.08913 0.25495 0.09633 -0.01793 -0.18566 -0.13670 0.40180 0.32166 0.11335 0.08986 -0.11808 -0.13896 -0.32009 0.21206 0.01194 0.28147 0.24933 -0.07403 -0.13368 -0.27387 0.20512 -0.92668 -0.62835 0.05049 0.10788 0.47994 -0.31544 1.02822 0.16023 1.92046 -0.13792 0.57799 -1.91718 -0.40878 1.22754 -0.50738 0.03851 -0.06940 0.13147 -0.01974 0.08543 0.02966 0.26073 0.15136 0.11565 0.00367 -0.01434 0.04042 0.03092 0.06031 -0.12430 -0.07843 0.22894 0.06089 0.05000 0.03080 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 12 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74387 1.22397 0.97495 1.01027 1.10161 0.89859 1.79320 1.79481 1.79913 0.22780 0.22762 0.22700 0.80547 0.82628 0.88342 0.72836 0.76238 0.85114 0.74387 1.22397 0.97495 1.01028 1.10163 0.89836 1.79217 1.79580 1.79917 0.22791 0.22752 0.22700 0.79211 0.83927 0.88389 0.70694 0.78276 0.85159 1.13101 0.86122 1.03232 0.90820 1.41896 1.40204 1.10056 0.46546 0.46054 0.28660 1.13100 0.86122 1.03223 0.90812 1.41731 1.40389 1.10061 0.46418 0.46245 0.28675 1.13098 0.86125 1.03077 0.90385 1.33661 1.31045 1.28432 0.43442 0.41987 0.40996 1.13100 0.86122 1.03266 0.90570 1.35664 1.39490 1.17546 0.44622 0.46616 0.33376 1.13100 0.86122 1.03255 0.90611 1.36136 1.39443 1.17072 0.44932 0.46682 0.33224 1.13098 0.86125 1.03088 0.90349 1.34720 1.29399 1.29056 0.43931 0.40976 0.41297 1.17449 0.81380 0.74949 0.62317 0.88667 0.89185 0.71760 0.07506 0.10318 0.10564 1.17449 0.81380 0.74967 0.62355 0.88208 0.89626 0.71751 0.07219 0.10609 0.10605 1.17449 0.81380 0.79734 0.25001 0.87961 0.87868 0.69984 0.09366 0.04683 0.05157 1.17449 0.81380 0.79736 0.24978 0.88748 0.87022 0.70045 0.09322 0.04682 0.05193 -0.0176 -0.6807 0.0347 0.6818 -79.5022 -79.9644 -82.6949 -0.0232 1.0888 -0.0019 1.2183 0.7561 -1.9744 -0.0232 1.0888 -0.0019 1.5189 74.7045 -0.1426 1.0075 18.7249 -0.1531 0.6815 25.0309 0.0638 -2.6574 -923.6588 -873.3975 -410.6824 0.8204 -35.1753 0.2974 0.5619 -41.0492 1.5163 -296.1641 -226.2106 -218.2124 0.8784 -3.6368 0.0965 0 0 0 0 0 0 0 0 0 0 0 0 232.9392191999999 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/rA:12ClClFFFFFFCCCC/rB:;;;;;;;s1s3;s2s4s9;s5s6s9;s7s8s10s11;/rC:;;;;;;;;;;;; 0.000000 4.251267 0.000000 2.659788 2.957400 0.000000 2.957138 2.659938 3.615287 0.000000 3.898256 4.299423 2.686597 4.464945 0.000000 2.992916 4.907383 3.585106 3.707091 2.274577 0.000000 4.907523 2.992829 3.707802 3.584768 2.727916 3.560724 0.000000 4.298486 3.898701 4.464546 2.686570 3.539149 2.725829 2.274459 0.000000 1.823951 2.892908 1.408498 2.506890 2.510430 2.519536 3.227772 3.301714 0.000000 2.892633 1.824315 2.507154 1.408214 3.302428 3.227267 2.519581 2.510217 1.595304 0.000000 2.892234 3.696542 2.483944 3.192309 1.398058 1.397693 2.500262 2.511675 1.590352 2.248502 0.000000 3.696373 2.892281 3.192029 2.484259 2.512018 2.499621 1.397387 1.398355 2.248289 1.590414 1.586784 0.000000 0.7840679 0.7118450 0.5753688 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= 132 132 133 133 133 MxSgAt= 12 MxSgA2= 12. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 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= 3240 NPrTT= 16540 LenC2= 2901 LenP2D= 9780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.09D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1670.49922744714 -1670.45959623868 0.039631208461 -1670.63001495198 -0.170418713298 -1670.63101141536 -0.000996463379 -1670.63335132269 -0.002339907334 -1670.63360458761 -0.000253264914 -1670.63360831069 -0.000003723088 -1670.63360935743 -0.000001046734 -1670.63360949691 -0.000000139484 -1670.63360956757 -0.000000070655 -1670.63360963584 -0.000000068270 -1670.63360964116 -0.000000005323 -1670.63360964128 -0.000000000119 -1670.63360964129 -0.000000000009 -1670.63360964130 -0.000000000007 -1670.63360964 15 1.666188018021e+03 -6.147325005657e+03 1.719653772822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760160. IVT= 75966 IEndB= 75966 NGot= 4160749568 MDV= 4117275017 LenX= 4117275017 LenY= 4117256080 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.90866555e-03 -2.67816141e-01 1.36532129e-02 1 2 3 4 5 6 7 8 9 10 11 12 17 17 9 9 9 9 9 9 6 6 6 6 0.010730555 -0.010323289 0.011220213 -0.011196108 -0.009871554 -0.011118627 -0.004973292 -0.000233341 -0.036955533 0.005252532 -0.000695694 0.037458489 0.019110666 0.021924132 -0.032738178 0.006824403 0.000911035 0.038715612 -0.006222104 0.001662194 -0.038053045 -0.018243597 0.022682803 0.033031138 0.024349392 -0.019244881 0.039723668 -0.026038073 -0.017332818 -0.038289526 0.000674694 0.005493471 -0.033185762 -0.000269069 0.005027941 0.030191552 0.039723668 0.022024077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1670.65647507021 -1670.65744582068 -0.000970750474 -1670.65744158209 0.000004238586 -1670.65745633336 -0.000014751269 -1670.65745769007 -0.000001356712 -1670.65752515579 -0.000067465720 -1670.65752532727 -0.000000171472 -1670.65752531287 0.000000014392 -1670.65752533334 -0.000000020465 -1670.65752533354 -0.000000000202 -1670.65752533361 -0.000000000065 -1670.65752533361 -0.000000000001 -1670.65752533 12 1.665153365685e+03 -6.087868450001e+03 1.690856649274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760160. IVT= 75966 IEndB= 75966 NGot= 4160749568 MDV= 4117275017 LenX= 4117275017 LenY= 4117256080 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -100.764166 -100.764132 -24.347881 -24.347792 -24.346589 -24.346472 -24.345087 -24.345014 -10.145692 -10.145657 -10.119470 -10.119437 -9.242770 -9.242726 -7.069697 -7.069658 -7.054376 -7.054336 -7.053850 -7.053810 -1.219528 -1.203567 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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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 12 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74388 1.22395 0.97508 1.01061 1.10395 0.90138 1.79521 1.79784 1.79331 0.22765 0.22738 0.22764 0.83050 0.86463 0.80736 0.77474 0.82940 0.73580 0.74388 1.22395 0.97508 1.01061 1.10395 0.90140 1.79445 1.79850 1.79340 0.22773 0.22731 0.22763 0.82065 0.87318 0.80854 0.76032 0.84208 0.73790 1.13105 0.86120 1.03347 0.91602 1.40442 1.37307 1.12329 0.47058 0.45880 0.32895 1.13105 0.86120 1.03347 0.91599 1.40119 1.37780 1.12188 0.46829 0.46169 0.32811 1.13104 0.86120 1.03314 0.91690 1.38083 1.35031 1.17353 0.47039 0.45177 0.36536 1.13104 0.86120 1.03407 0.91200 1.31487 1.36372 1.22737 0.43249 0.45704 0.39592 1.13104 0.86120 1.03406 0.91197 1.32314 1.35649 1.22643 0.43660 0.45340 0.39519 1.13104 0.86120 1.03313 0.91694 1.38665 1.34290 1.17504 0.47312 0.44832 0.36632 1.17470 0.81377 0.75164 0.67067 0.85979 0.85482 0.70106 0.06887 0.10470 0.10358 1.17470 0.81377 0.75163 0.67056 0.85515 0.86001 0.70047 0.06534 0.10817 0.10361 1.17471 0.81380 0.79978 0.31246 0.84715 0.85713 0.67249 0.08946 0.05457 0.03950 1.17471 0.81380 0.79978 0.31258 0.85471 0.84923 0.67279 0.08866 0.05503 0.03987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F F F F F C C C C 0.129691 0.129434 -0.100846 -0.100659 -0.134476 -0.129714 -0.129518 -0.134667 -0.103616 -0.103412 0.338951 0.338832 0.00000 -8.17517911e-03 -3.12021387e-01 6.35832722e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0208 -0.7931 0.0016 0.7934 -79.7553 -80.6672 -82.3916 -0.0175 2.3314 -0.0750 1.1827 0.2709 -1.4536 -0.0175 2.3314 -0.0750 1.3561 68.5925 -0.2085 0.8889 16.9153 -0.3578 0.5768 20.2332 0.2054 -5.7001 -933.4869 -858.1735 -507.1646 0.6459 -71.9189 0.8940 1.7164 -70.0919 2.4704 -299.5860 -238.8689 -230.7916 1.3201 -14.8645 0.0682 0 -1670.6575253 5.98E-9 1.773E-4 0.8793196,0.2013733,-1.080693,-0.0129796,1.7333067,-0.0557882 C01 [X(C4Cl2F6)] -0.0081752 -0.3120214 0.0006358 @ 0.000147219 -0.000070053 0.000075365 -0.000065432 -0.000074812 -0.000007922 0.000035438 0.000038118 0.000232530 -0.000052595 0.000004959 -0.000153168 0.000002165 -0.000021609 0.000151659 0.000096113 0.000095960 0.000106180 -0.000126403 0.000139530 -0.000225889 0.000005588 -0.000060519 -0.000236504 -0.000040171 -0.000059277 -0.000431484 0.000046981 -0.000014629 0.000244437 -0.000058135 0.000006986 -0.000387697 0.000009231 0.000015346 0.000632491 232.9392191999999 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/rA:12ClClFFFFFFCCCC/rB:;;;;;;;s1s3;s2s4s9;s5s6s9;s7s8s10s11;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000009643 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4Cl2F6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.9392191999999 0 1 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/rA:12ClClFFFFFFCCCC/rB:;;;;;;;s1s3;s2s4s9;s5s6s9;s7s8s10s11;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21934.inp" -scrdir="/scratch/" chk=000009643-Freq.chk nprocshared=8 mem=21GB #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 000009643 1 2 3 4 5 6 7 8 9 10 11 12 35 35 19 19 19 19 19 19 12 12 12 12 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 3 3 1 1 1 1 1 1 0 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 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| 0.000631 0.000187 0.093566 0.049905 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.486569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.2008644479 136 312 136 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 232.9392191999999 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/rA:12ClClFFFFFFCCCC/rB:;;;;;;;s1s3;s2s4s9;s5s6s9;s7s8s10s11;/rC:;;;;;;;;;;;; 0.000000 4.251267 0.000000 2.659788 2.957400 0.000000 2.957139 2.659938 3.615287 0.000000 3.898257 4.299424 2.686597 4.464946 0.000000 2.992915 4.907383 3.585105 3.707090 2.274577 0.000000 4.907523 2.992830 3.707801 3.584768 2.727916 3.560724 0.000000 4.298486 3.898702 4.464546 2.686570 3.539149 2.725829 2.274459 0.000000 1.823952 2.892908 1.408497 2.506890 2.510430 2.519536 3.227772 3.301715 0.000000 2.892633 1.824316 2.507154 1.408214 3.302429 3.227267 2.519582 2.510217 1.595305 0.000000 2.892234 3.696543 2.483944 3.192309 1.398059 1.397692 2.500262 2.511675 1.590352 2.248503 0.000000 3.696373 2.892282 3.192029 2.484259 2.512019 2.499621 1.397387 1.398356 2.248290 1.590414 1.586784 0.000000 C4Cl2F6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 232.9392191999999 AuxInfo=1/0/N:9,10,11,12,1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/rA:12ClClFFFFFFCCCC/rB:;;;;;;;s1s3;s2s4s9;s5s6s9;s7s8s10s11;/rC:;;;;;;;;;;;; 0.7840678 0.7118450 0.5753687 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= 3240 NPrTT= 16540 LenC2= 2901 LenP2D= 9780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.09D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1670.49229414796 -1670.39275579098 0.099538356973 -1670.65331992847 -0.260564137487 -1670.65360163072 -0.000281702248 -1670.65678718319 -0.003185552472 -1670.65711167692 -0.000324493725 -1670.65711916918 -0.000007492268 -1670.65712095403 -0.000001784844 -1670.65751465470 -0.000393700670 -1670.65751485447 -0.000000199776 -1670.65751480935 0.000000045123 -1670.65751487201 -0.000000062663 -1670.65751487256 -0.000000000543 -1670.65751487261 -0.000000000052 -1670.65751487260 0.000000000005 -1670.65751487 15 1.665153333319e+03 -6.087868403716e+03 1.690856691076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760376. IVT= 76182 IEndB= 76182 NGot= 2818572288 MDV= 2775097521 LenX= 2775097521 LenY= 2775078584 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44688226. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.15D-14 2.56D-09 XBig12= 8.14D+01 2.53D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.15D-14 2.56D-09 XBig12= 1.68D+01 6.83D-01. 36 vectors produced by pass 2 Test12= 1.15D-14 2.56D-09 XBig12= 1.61D-01 1.17D-01. 36 vectors produced by pass 3 Test12= 1.15D-14 2.56D-09 XBig12= 7.18D-04 3.98D-03. 36 vectors produced by pass 4 Test12= 1.15D-14 2.56D-09 XBig12= 5.06D-07 8.66D-05. 13 vectors produced by pass 5 Test12= 1.15D-14 2.56D-09 XBig12= 1.44D-10 1.59D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 2.56D-09 XBig12= 5.02D-14 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 196 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.488 0.001 56.554 11.356 0.002 56.780 117.293 0.000 86.300 34.225 0.003 111.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT327.500S 2017-04-16T18:37:14.000+02:00 -100.76416 -100.76413 -24.34788 -24.34780 -24.34659 -24.34647 -24.34509 -24.34501 -10.14569 -10.14566 -10.11947 -10.11944 -9.24277 -9.24272 -7.06969 -7.06966 -7.05437 -7.05433 -7.05384 -7.05380 -1.21953 -1.20357 -1.18138 -1.17666 -1.16051 -1.15251 -0.89128 -0.83963 -0.81028 -0.67346 -0.67161 -0.59386 -0.57735 -0.56691 -0.56518 -0.53363 -0.52774 -0.51673 -0.49950 -0.47544 -0.43283 -0.42910 -0.42548 -0.41602 -0.40898 -0.40890 -0.40270 -0.40050 -0.38770 -0.36702 -0.36575 -0.34337 -0.33505 -0.32486 -0.32181 -0.30848 -0.14038 -0.08758 -0.05333 -0.00749 0.01296 0.01317 0.02717 0.03314 0.03335 0.09434 0.14959 0.20558 0.20765 0.21821 0.24957 0.26611 0.28843 0.28914 0.33762 0.34887 0.34903 0.38800 0.38834 0.41316 0.49578 0.54956 0.57652 0.57999 0.62270 0.65336 0.68392 0.69458 0.71626 0.72847 0.77502 0.78782 0.83263 0.83464 0.84090 0.88786 0.90305 0.92668 0.95503 0.95542 0.97238 1.02722 1.03539 1.04366 1.08197 1.11994 1.12139 1.14824 1.16627 1.28799 1.77366 1.86571 1.92601 1.93089 2.03573 2.04836 5.83325 5.83630 5.84758 5.85302 5.86394 5.87045 8.60361 8.67560 22.20842 22.34910 22.35730 22.50594 52.87339 52.89317 52.93651 52.93753 52.98651 53.00658 217.47952 217.56564 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F F F F F C C C C 0.129692 0.129458 -0.100844 -0.100664 -0.134446 -0.129709 -0.129509 -0.134649 -0.103625 -0.103391 0.338911 0.338775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F F F F F C C C C 0.129692 0.129458 -0.100844 -0.100664 -0.134446 -0.129709 -0.129509 -0.134649 -0.103625 -0.103391 0.338911 0.338775 0.00000 1.19223547e-04 -3.12094851e-01 4.62515603e-04 7.04881740e+01 1.42029263e-03 5.65538697e+01 1.13559924e+01 2.07431323e-03 5.67798898e+01 -8.0054 -6.2380 -0.0012 0.0014 0.0022 6.0459 11.6184 143.1975 168.2444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.5123 143.1968 168.2428 175.8121 197.1286 203.7662 242.8715 250.1556 256.8051 283.4652 300.1330 349.8610 364.1372 434.5713 435.5617 488.1632 538.6303 585.1236 736.1335 785.0223 795.3137 913.6111 959.1790 988.8923 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