Gaussian 09 GINC-KIMIK2072 CBGUSER 000067914 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 211.01721279999992 0 1 AuxInfo=1/0/N:10,9,8,1,2,6,7,4,5,3/E:(4,5)(6,7)(8,9)/rA:14ClClSiFFFFCCCHHHH/rB:;s1s2;;;;;s3s4s5;s6s7s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18383.inp" -scrdir="/scratch/" chk=000067914.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 28 19 19 19 19 12 12 12 1 1 1 1 34.9688527 34.9688527 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 5 6 7 8 9 10 10 10 3 3 8 10 8 8 9 9 9 11 12 13 14 2.0506 2.0497 1.8403 1.8435 1.3628 1.3622 1.3585 1.3558 1.5127 1.0939 1.0946 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 2 2 8 3 3 3 4 4 5 6 6 6 7 7 8 3 3 3 12 12 13 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 2 8 10 8 10 10 4 5 9 5 9 9 7 8 11 8 11 11 12 13 14 13 14 14 104.8193 109.5096 109.1586 109.8937 109.3787 113.7003 107.8908 108.0782 118.2952 105.936 107.8752 108.1165 106.4157 108.9991 108.2839 110.4427 109.1515 113.2948 111.4979 111.2224 111.3611 107.5657 107.4846 107.5027 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 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 8 8 8 3 3 3 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 4 5 9 4 5 9 4 5 9 12 13 14 12 13 14 12 13 14 6 7 11 6 7 11 6 7 11 54.9101 -59.224 177.5999 -59.7217 -173.8558 62.9681 177.3067 63.1726 -60.0035 -55.5279 64.5324 -175.5795 58.6289 178.6892 -61.4228 -178.1178 -58.0575 61.8305 177.2994 60.7278 -62.0703 -60.0029 -176.5746 60.6273 54.1425 -62.4291 174.7728 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 74 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 15444 LenC2= 2911 LenP2D= 9264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.43D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00402 0.01428 0.04856 0.05593 0.06057 0.06408 0.06445 0.06975 0.07527 0.08388 0.12835 0.14009 0.15385 0.15836 0.16048 0.16098 0.18832 0.19389 0.20227 0.22522 0.23004 0.23220 0.24204 0.24676 0.25555 0.29684 0.31232 0.34256 0.34290 0.34352 0.34729 0.48912 0.51933 0.52532 0.53357 RFO step: Lambda=-1.12925848D-07. 1 2 0.00064253 0.00000031 0.00000048 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 4.10504 4.13448 3.71337 3.54422 2.70443 2.71238 2.66867 2.72046 2.91993 2.08443 2.08414 2.08641 2.08396 1.90539 1.84572 1.93942 1.83007 1.94787 1.98896 1.93946 1.86356 2.02147 1.86649 1.86150 1.90589 1.87793 1.94073 1.90776 1.87473 1.89292 1.96682 1.92817 1.91367 1.92073 1.89615 1.90509 1.89961 0.70505 -1.32438 2.83244 -1.30782 2.94593 0.81957 2.84039 0.81095 -1.31541 -1.04392 1.04539 3.13433 1.08739 -3.10649 -1.01755 -3.12693 -1.03762 1.05132 2.83650 0.78606 -1.29770 -1.27831 2.95443 0.87067 0.73285 -1.31760 2.88183 -0.00007 0.00008 -0.00006 0.00000 -0.00010 0.00005 0.00005 -0.00011 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00030 -0.00015 -0.00001 -0.00015 0.00006 0.00028 -0.00025 -0.00029 -0.00004 -0.00005 0.00000 0.00001 0.00034 0.00006 0.00026 -0.00026 -0.00007 -0.00033 -0.00001 -0.00029 0.00017 0.00001 0.00012 -0.00001 0.00011 0.00000 -0.00012 0.00007 -0.00005 -0.00001 0.00036 -0.00017 -0.00031 0.00007 0.00009 -0.00003 0.00009 0.00025 0.00037 -0.00020 -0.00004 0.00008 0.00026 0.00043 0.00055 -0.00061 -0.00041 -0.00075 -0.00004 0.00016 -0.00017 -0.00066 -0.00045 -0.00079 0.00065 0.00048 0.00049 0.00086 0.00068 0.00069 0.00093 0.00075 0.00076 -0.00025 0.00019 -0.00008 0.00003 -0.00013 0.00017 0.00002 -0.00013 0.00009 0.00004 -0.00002 0.00001 0.00001 -0.00005 -0.00002 0.00017 -0.00011 -0.00005 0.00005 -0.00001 -0.00006 0.00017 -0.00005 -0.00003 -0.00004 -0.00022 -0.00019 -0.00013 0.00020 0.00023 0.00011 0.00014 0.00007 -0.00013 0.00003 -0.00004 -0.00007 -0.00044 -0.00034 -0.00036 -0.00033 -0.00023 -0.00025 -0.00022 -0.00011 -0.00014 -0.00066 -0.00050 -0.00062 -0.00064 -0.00048 -0.00060 -0.00079 -0.00063 -0.00075 0.00005 0.00030 -0.00019 0.00013 0.00038 -0.00011 0.00003 0.00029 -0.00020 -0.00021 0.00049 -0.00023 0.00001 -0.00029 0.00023 0.00029 -0.00038 -0.00020 0.00001 -0.00007 0.00001 0.00002 0.00029 0.00004 0.00043 -0.00037 -0.00012 -0.00028 -0.00002 -0.00035 0.00034 -0.00004 0.00009 -0.00005 -0.00011 -0.00019 -0.00026 0.00027 0.00019 0.00011 0.00049 -0.00010 -0.00044 0.00010 0.00005 -0.00010 -0.00035 -0.00009 0.00001 -0.00053 -0.00027 -0.00017 0.00005 0.00031 0.00041 -0.00128 -0.00091 -0.00137 -0.00068 -0.00032 -0.00077 -0.00145 -0.00108 -0.00154 0.00070 0.00078 0.00030 0.00098 0.00106 0.00058 0.00096 0.00104 0.00056 4.10483 4.13497 3.71314 3.54423 2.70414 2.71261 2.66897 2.72008 2.91973 2.08444 2.08407 2.08642 2.08398 1.90569 1.84575 1.93985 1.82970 1.94775 1.98868 1.93944 1.86322 2.02181 1.86645 1.86159 1.90584 1.87782 1.94054 1.90751 1.87500 1.89310 1.96693 1.92866 1.91357 1.92028 1.89625 1.90514 1.89951 0.70470 -1.32447 2.83245 -1.30835 2.94566 0.81940 2.84044 0.81126 -1.31500 -1.04519 1.04448 3.13297 1.08671 -3.10681 -1.01832 -3.12837 -1.03870 1.04979 2.83720 0.78684 -1.29740 -1.27732 2.95549 0.87126 0.73381 -1.31656 2.88239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000029 0.001904 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.661676e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 5 6 7 8 9 10 10 10 3 3 8 10 8 8 9 9 9 11 12 13 14 2.1723 2.1879 1.965 1.8755 1.4311 1.4353 1.4122 1.4396 1.5452 1.103 1.1029 1.1041 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 2 2 8 3 3 3 4 4 5 6 6 6 7 7 8 3 3 3 12 12 13 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 2 8 10 8 10 10 4 5 9 5 9 9 7 8 11 8 11 11 12 13 14 13 14 14 109.1711 105.7517 111.1204 104.8553 111.605 113.959 111.1228 106.7743 115.8217 106.9421 106.6562 109.1994 107.5976 111.1954 109.3069 107.4141 108.4561 112.6906 110.4759 109.6451 110.0494 108.6415 109.1538 108.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 8 8 8 3 3 3 4 4 4 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 4 5 9 4 5 9 4 5 9 12 13 14 12 13 14 12 13 14 6 7 11 6 7 11 6 7 40.3965 -75.8816 162.2868 -74.9326 168.7893 46.9577 162.7423 46.4642 -75.3674 -59.812 59.8964 179.584 62.3027 -177.9889 -58.3013 -179.1596 -59.4512 60.2364 162.5197 45.0377 -74.3529 -73.2416 169.2764 49.8858 41.9891 -75.4929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.01721279999992 AuxInfo=1/0/N:10,9,8,1,2,6,7,4,5,3/E:(4,5)(6,7)(8,9)/rA:14ClClSiFFFFCCCHHHH/rB:;s1s2;;;;;s3s4s5;s6s7s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.249021 0.000000 2.050609 2.049658 0.000000 3.346891 3.408264 2.604736 0.000000 3.397232 4.372499 2.607310 2.175314 0.000000 5.502635 4.931724 4.053090 2.701580 2.652393 0.000000 5.072978 4.235733 3.224546 3.516666 2.752180 2.173646 0.000000 3.179983 3.186667 1.840301 1.362751 1.362183 2.339192 2.357720 0.000000 4.600656 3.707946 2.883395 2.326097 2.329198 1.358534 1.355763 1.512670 0.000000 3.175623 3.179142 1.843465 4.231313 3.402526 4.852324 3.227889 3.084209 3.640627 0.000000 4.980295 3.329528 3.169999 2.645687 3.299647 1.993654 2.001942 2.189408 1.093890 4.031740 0.000000 3.326918 3.358481 2.464841 5.040626 4.378820 5.903902 4.269671 4.026580 4.653589 1.094592 4.921848 0.000000 3.402516 4.153267 2.461168 4.521720 3.168751 4.950132 3.374656 3.307291 3.927457 1.094587 4.558686 1.766193 0.000000 4.150457 3.381056 2.462974 4.567452 3.794746 4.655043 2.726951 3.338902 3.416302 1.094528 3.684156 1.765230 1.765430 0.000000 1.1604497 0.6100806 0.5594266 -24.32266 -24.31379 -10.10191 -10.09118 -9.91496 -9.21125 -9.20543 -7.03386 -7.02838 -7.02435 -7.02387 -7.01833 -7.01798 -5.18101 -3.59404 -3.59129 -3.58737 -1.22455 -1.20180 -1.14864 -1.14213 -0.82106 -0.78379 -0.74751 -0.67954 -0.63296 -0.57594 -0.55344 -0.55125 -0.51580 -0.51275 -0.46229 -0.42590 -0.41791 -0.40396 -0.39870 -0.39095 -0.38953 -0.38200 -0.37533 -0.37216 -0.36890 -0.35262 -0.33486 -0.31523 -0.30950 -0.30016 -0.29443 -0.05582 -0.04908 -0.00514 0.03113 0.04958 0.05962 0.09079 0.09992 0.11261 0.13763 0.15336 0.16507 0.18650 0.22927 0.24273 0.24502 0.25932 0.27627 0.29635 0.31425 0.32686 0.33282 0.38957 0.40884 0.43810 0.44723 0.57744 0.59585 0.64500 0.68696 0.69566 0.71437 0.72154 0.73541 0.74679 0.77619 0.79890 0.82005 0.82838 0.85962 0.88331 0.92510 0.95156 0.96422 1.00447 1.02380 1.02915 1.06440 1.07325 1.09713 1.12546 1.17522 1.21939 1.75326 1.85376 1.96242 2.05169 4.71950 4.77286 4.93477 5.42631 5.85803 5.86578 5.88690 5.89574 5.92285 5.94397 8.67128 8.74909 22.30276 22.44199 22.56371 52.88215 52.93138 52.96418 52.99360 142.77318 217.54181 217.64185 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 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0.19563 0.25932 -0.21096 0.08171 0.28976 -0.27038 0.02960 -0.30982 -0.40322 -1.04997 0.59289 0.29352 0.27732 0.03290 -0.02748 0.01209 -0.01661 0.01839 0.00785 0.00655 0.03352 0.00788 0.00852 0.00368 -0.00670 0.00551 -0.00585 0.01614 -0.01279 -0.01031 -0.00058 0.01866 0.00111 -0.00066 -0.00167 -0.00136 0.00632 0.00307 -0.00235 0.00000 -0.00001 0.00026 0.00007 -0.00004 -0.00009 -0.00011 0.00002 -0.00058 0.00327 0.00017 -0.00020 -0.00041 0.00040 0.00005 0.00025 -0.00034 0.00081 0.00395 0.00037 -0.00164 0.00413 0.00302 -0.00331 -0.00259 0.00545 -0.00235 0.00162 -0.00157 0.00399 0.00486 -0.00133 -0.00021 -0.01712 -0.00279 -0.00695 -0.05545 0.00042 -0.08416 -0.00268 -0.08908 0.01041 0.01799 0.05985 0.07610 -0.02890 0.04437 -0.01833 0.00178 0.09384 -0.04431 0.02099 0.02766 0.00947 0.08113 0.19019 -0.06618 -0.03916 0.51372 -0.29447 0.79344 1.01606 -0.33474 1.73320 -0.64609 -0.45434 0.32426 0.26459 0.01438 -0.30163 -0.58844 -0.12294 0.11475 -0.13848 0.24278 -0.52968 -0.24633 -0.41133 -1.02312 -0.21810 -0.21708 -0.07290 0.08973 -0.01671 -0.05046 0.08781 0.26979 0.43486 -0.09123 -0.17933 0.20254 -0.65991 -0.08591 -1.14147 -0.58755 0.29147 -0.20286 -0.61903 0.65767 0.21921 0.46825 0.63216 1.90330 -1.05966 -0.04015 -0.37529 -0.07412 -0.01167 0.03398 0.05823 -0.05237 0.12085 -0.26175 -0.23696 -0.04296 -0.06559 -0.01413 0.07379 -0.02610 0.06063 -0.02443 0.00969 0.02839 0.01115 -0.13903 -0.00640 -0.00548 -0.00066 0.01263 -0.04615 -0.00309 0.00124 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00001 0.00013 0.00017 -0.00040 0.00018 -0.00004 -0.00004 0.00004 0.00001 0.00011 -0.00002 0.00000 -0.00027 0.00014 -0.00019 0.00005 0.00020 -0.00016 0.00056 0.00077 0.01161 -0.00022 0.00644 0.12470 0.03250 -0.02614 0.01340 -0.01341 -0.02287 -0.01099 -0.05594 0.03325 0.16865 -0.07148 -0.02217 0.00942 0.05046 0.05559 -0.16957 -0.06447 -0.00434 -0.01203 0.01337 0.03024 0.04574 -0.01870 0.04077 -0.06046 -0.02472 0.00322 0.09185 -0.02698 0.00385 -0.07720 -0.00155 -0.07721 -0.02774 0.01437 0.10462 -0.03865 -0.05392 0.06525 -0.02960 -0.05469 -0.00119 -0.03151 0.02230 0.01699 -0.00389 0.05038 -0.03403 -0.00613 -0.09514 -0.03139 -0.02972 0.04897 -0.13590 -0.07616 0.06565 0.09886 -0.00757 0.08454 -0.18993 -0.00433 -0.06949 -0.20360 -0.15956 0.31956 0.01861 0.29265 -0.09700 0.05345 0.42915 -0.16950 0.20882 0.77906 -0.17995 0.01335 1.02794 0.10084 -0.01381 0.06826 0.03759 0.01878 -0.01570 0.02381 0.01216 0.01888 0.00029 -0.01040 0.00018 -0.00528 0.00556 0.00442 -0.01320 -0.00815 -0.01133 -0.00113 0.01938 -0.00116 0.00456 -0.00197 0.00101 0.00467 -0.00244 -0.00156 0.00000 0.00000 0.00022 -0.00021 0.00034 -0.00021 0.00009 -0.00027 -0.00045 0.00326 0.00010 0.00001 0.00031 -0.00037 -0.00038 -0.00081 0.00014 -0.00033 0.00341 -0.00064 -0.00077 0.00443 0.00022 -0.00077 -0.00525 -0.00499 -0.00206 -0.00204 0.00345 0.00342 0.00223 -0.00293 0.02498 0.00235 -0.01282 -0.01689 -0.04003 0.03182 0.11096 -0.02969 -0.02348 0.01369 0.03572 0.02685 -0.10415 -0.02876 0.01244 0.00425 -0.01385 0.03549 0.09601 -0.01466 0.05441 -0.04346 -0.00694 0.15055 0.31250 -0.27827 0.00310 -1.04488 0.63006 -0.88321 -0.40058 0.21682 1.61095 -0.51943 -0.22647 0.32219 -0.01938 -0.58422 -0.08470 -0.12786 0.11091 0.21116 -0.01008 0.66655 -0.21494 0.31385 -1.07570 -0.06618 0.45408 -0.18241 0.01255 0.05053 0.04647 0.10956 0.27173 0.50606 0.10885 -0.04873 0.37507 -0.38615 0.25274 -1.28986 0.19315 -0.63085 0.27167 -0.00976 -0.61719 0.56872 -0.46937 -1.59980 0.34525 0.14006 -1.59442 0.09292 0.28904 -0.37158 -0.12077 -0.08754 0.07298 0.05498 -0.30378 -0.17336 0.01065 0.09162 0.00277 0.05736 -0.03104 -0.04824 0.00161 -0.00165 0.02912 0.00168 -0.13890 0.02607 -0.03840 0.00273 -0.00955 -0.03897 -0.00152 -0.00053 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22403 0.97419 1.01158 1.07323 0.96683 1.79419 1.79557 1.79926 0.22760 0.22739 0.22724 0.81808 0.83665 0.88214 0.84756 0.85300 0.90816 0.74382 1.22404 0.97410 1.01174 1.07046 0.96902 1.79904 1.80048 1.78968 0.22749 0.22715 0.22775 0.87659 0.89762 0.76299 0.93225 0.93273 0.76007 0.74963 1.22044 0.89644 1.08302 0.89794 0.26965 1.97636 1.97822 1.97336 0.00772 0.00661 0.00833 0.47612 0.50299 0.45470 0.21881 0.23775 0.16098 1.13097 0.86128 1.02666 0.91144 1.42938 1.16685 1.33851 0.47615 0.34051 0.44770 1.13097 0.86128 1.02694 0.91093 1.41266 1.38224 1.13891 0.46833 0.48399 0.31413 1.13097 0.86131 1.02750 0.90823 1.17327 1.34410 1.41818 0.34910 0.44879 0.48065 1.13096 0.86133 1.02553 0.90763 1.40167 1.19453 1.34412 0.50264 0.34929 0.43410 1.17443 0.81387 0.76953 0.56720 1.04105 0.77817 0.68429 0.10026 0.07222 0.04301 1.17450 0.81396 0.79619 0.42208 0.77993 0.73526 0.96991 0.03290 0.04746 0.14372 1.17408 0.81442 0.70772 0.81397 0.94166 0.92335 0.93450 0.23469 0.21493 0.22175 0.51595 0.26375 0.50130 0.21630 0.50086 0.22383 0.50192 0.22474 0.4300 2.8348 0.2859 2.8814 -84.6255 -79.4002 -78.3945 2.8960 -5.1154 -1.0405 -3.8188 1.4065 2.4122 2.8960 -5.1154 -1.0405 -134.4905 1.2364 -27.4043 -41.3965 7.6556 -9.0792 -53.7126 1.6320 -9.6079 -6.6511 -1571.3747 -549.0114 -533.7775 41.7453 -31.9049 32.8186 -27.9594 -39.8180 -33.6781 -344.3160 -348.1824 -182.3344 -14.3989 -13.0180 3.9734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.01721279999992 AuxInfo=1/0/N:10,9,8,1,2,6,7,4,5,3/E:(4,5)(6,7)(8,9)/rA:14ClClSiFFFFCCCHHHH/rB:;s1s2;;;;;s3s4s5;s6s7s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.553464 0.000000 2.172292 2.187871 0.000000 3.365981 3.746781 2.817145 0.000000 3.697677 4.550491 2.747636 2.303359 0.000000 5.736189 4.950418 4.216981 2.941649 2.703232 0.000000 5.160235 3.636920 3.098623 3.627886 2.963811 2.301317 0.000000 3.301180 3.294328 1.965030 1.431123 1.435332 2.441248 2.406538 0.000000 4.718506 3.553169 2.982266 2.388156 2.430306 1.412201 1.439606 1.545161 0.000000 3.342530 3.365432 1.875519 4.427491 3.383263 4.993911 3.310952 3.220575 3.901978 0.000000 5.023506 3.219442 3.344086 2.604992 3.392052 2.059378 2.072332 2.217914 1.103035 4.498373 0.000000 3.512043 3.557737 2.486176 5.248313 4.409587 6.043106 4.263880 4.166723 4.876926 1.102879 5.345156 0.000000 3.500180 4.331649 2.475658 4.611764 3.105488 5.117598 3.740887 3.417266 4.254982 1.104079 5.037824 1.792701 0.000000 4.312422 3.514965 2.480293 4.774169 3.649302 4.708477 2.704190 3.429693 3.657891 1.102785 4.244968 1.797383 1.794846 0.000000 1.0169956 0.6054675 0.5203147 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= 127 127 127 128 128 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 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= 15444 LenC2= 2886 LenP2D= 9138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.37D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1724.72909316748 -1724.76256926000 -0.033476092514 -1724.89617893387 -0.133609673871 -1724.90336403733 -0.007185103463 -1724.90933203638 -0.005967999048 -1724.90948365641 -0.000151620032 -1724.90950106451 -0.000017408094 -1724.90950300773 -0.000001943220 -1724.90968300957 -0.000180001844 -1724.90968347701 -0.000000467440 -1724.90968344997 0.000000027045 -1724.90968350514 -0.000000055171 -1724.90968350644 -0.000000001306 -1724.90968350659 -0.000000000146 -1724.90968350663 -0.000000000039 -1724.90968350661 0.000000000019 -1724.90968351 16 1.720540343520e+03 -5.960604057532e+03 1.583422126456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 402653184 MDV= 364049720 LenX= 364049720 LenY= 364031855 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69162540e-01 1.11528711e+00 1.12478850e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 14 9 9 9 9 6 6 6 1 1 1 1 0.024787151 -0.033100907 -0.019223693 0.006497119 0.008985965 0.048527183 0.014148401 0.036832487 -0.022132117 -0.004163689 -0.050618203 0.035079278 -0.012051486 -0.009127348 -0.058976532 -0.043915170 -0.028284962 -0.004192642 0.003389737 0.051077692 -0.028226453 -0.005347194 0.022527726 0.013767271 0.014060561 -0.010615314 0.034102449 -0.001752435 0.008800241 -0.004472094 0.004292789 0.000418539 0.008963576 0.006025118 -0.000038731 0.001074561 -0.001828500 -0.001376615 -0.006312935 -0.004142402 0.004519430 0.002022149 0.058976532 0.023302858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1724.94517559026 -1724.94518864189 -0.000013051632 -1724.94518830772 0.000000334168 -1724.94518885276 -0.000000545038 -1724.94518885548 -0.000000002722 -1724.94518885957 -0.000000004087 -1724.94518885964 -0.000000000065 -1724.94518885965 -0.000000000017 -1724.94518886 8 1.719213239586e+03 -5.887525998438e+03 1.547922310619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 402653184 MDV= 364049720 LenX= 364049720 LenY= 364031855 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= 8778 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 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 -100.728382 -100.725374 -65.574847 -24.320362 -24.320080 -24.319871 -24.317211 -10.108829 -10.104084 -9.931346 -9.207633 -9.204573 -7.030964 -7.028185 -7.020920 -7.020503 -7.017753 -7.017249 -5.193407 -3.606526 -3.604411 -3.600681 -1.181284 -1.163294 -1.123510 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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 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22401 0.97443 1.01200 1.07783 0.96355 1.79447 1.79336 1.79950 0.22810 0.22817 0.22771 0.81465 0.80059 0.87928 0.87560 0.85479 0.94033 0.74384 1.22401 0.97437 1.01206 1.07451 0.96600 1.80019 1.79989 1.78735 0.22790 0.22773 0.22870 0.88534 0.88382 0.72242 0.97107 0.95061 0.77781 0.74969 1.22036 0.89794 1.08295 0.88678 0.36507 1.97225 1.97542 1.97145 0.01049 0.00848 0.01016 0.42187 0.46271 0.41448 0.22178 0.21660 0.19321 1.13104 0.86125 1.02961 0.92295 1.42416 1.11853 1.35814 0.48854 0.34659 0.48006 1.13105 0.86125 1.02935 0.92395 1.40521 1.39586 1.09803 0.48261 0.50279 0.33649 1.13104 0.86127 1.03025 0.92021 1.13759 1.37168 1.39637 0.35393 0.48525 0.47086 1.13103 0.86131 1.02692 0.92353 1.39680 1.10258 1.40605 0.50975 0.34475 0.48794 1.17476 0.81384 0.76804 0.63003 0.98469 0.72216 0.66671 0.10307 0.08066 0.04666 1.17472 0.81394 0.79524 0.47596 0.73590 0.67540 0.98912 0.02609 0.05289 0.14575 1.17413 0.81444 0.70891 0.83222 0.94302 0.90663 0.92103 0.23476 0.21346 0.21343 0.50627 0.24970 0.49759 0.22176 0.49622 0.22725 0.49655 0.21888 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Si F F F F C C C H H H H -0.232194 -0.257636 0.918316 -0.160877 -0.166609 -0.158455 -0.190648 0.009381 0.114988 -0.962032 0.244022 0.280644 0.276536 0.284565 0.00000 2.87309326e-01 9.67223616e-01 -5.17884974e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7303 2.4584 -0.1316 2.5680 -84.0092 -80.6954 -78.1689 4.6977 -6.4432 -3.5812 -3.0514 0.2625 2.7889 4.6977 -6.4432 -3.5812 -129.8455 -10.4391 -40.1078 -39.2573 4.0487 -13.4598 -53.1946 -5.0415 -17.8972 -5.4394 -1592.2056 -621.4611 -592.8980 42.1291 -26.9587 26.1016 -62.1401 -40.0261 -64.6856 -357.3373 -357.6105 -206.4293 -29.1485 -10.0066 1.6109 0 -1724.9451889 8.398E-9 5.763E-5 -2.2686368,0.1951521,2.0734848,3.4926411,-4.7903361,-2.6625201 C01 [X(C3H4Cl2F4Si1)] 0.2873093 0.9672236 -0.0517885 @ -0.000062069 0.000023555 0.000038110 -0.000015486 0.000021010 0.000085702 0.000005435 -0.000116710 -0.000141854 -0.000007177 0.000100515 -0.000040434 0.000000590 -0.000002935 -0.000055107 -0.000052875 0.000006510 -0.000035844 -0.000028915 -0.000095442 0.000004401 0.000021396 -0.000039807 0.000154572 0.000099525 0.000139819 -0.000032016 0.000061482 -0.000010279 0.000019819 -0.000030673 0.000001991 -0.000008756 -0.000005511 0.000002413 0.000012786 0.000021486 -0.000013192 0.000001389 -0.000007209 -0.000017449 -0.000002768 211.01721279999992 AuxInfo=1/0/N:10,9,8,1,2,6,7,4,5,3/E:(4,5)(6,7)(8,9)/rA:14ClClSiFFFFCCCHHHH/rB:;s1s2;;;;;s3s4s5;s6s7s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000067914 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H4Cl2F4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.01721279999992 0 1 AuxInfo=1/0/N:10,9,8,1,2,6,7,4,5,3/E:(4,5)(6,7)(8,9)/rA:14ClClSiFFFFCCCHHHH/rB:;s1s2;;;;;s3s4s5;s6s7s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20252.inp" -scrdir="/scratch/" chk=000067914-Freq.chk nprocshared=8 mem=31GB #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 000067914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 28 19 19 19 19 12 12 12 1 1 1 1 34.9688527 34.9688527 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 1 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000078 0.035922 0.013611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.737164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.4452467755 132 292 132 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.01721279999992 AuxInfo=1/0/N:10,9,8,1,2,6,7,4,5,3/E:(4,5)(6,7)(8,9)/rA:14ClClSiFFFFCCCHHHH/rB:;s1s2;;;;;s3s4s5;s6s7s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.553465 0.000000 2.172292 2.187872 0.000000 3.365981 3.746781 2.817145 0.000000 3.697677 4.550492 2.747637 2.303359 0.000000 5.736189 4.950419 4.216981 2.941648 2.703231 0.000000 5.160234 3.636920 3.098623 3.627885 2.963811 2.301317 0.000000 3.301179 3.294328 1.965030 1.431123 1.435332 2.441248 2.406538 0.000000 4.718506 3.553170 2.982266 2.388156 2.430306 1.412201 1.439606 1.545162 0.000000 3.342530 3.365432 1.875518 4.427491 3.383264 4.993911 3.310952 3.220576 3.901978 0.000000 5.023507 3.219443 3.344086 2.604992 3.392052 2.059379 2.072332 2.217914 1.103035 4.498373 0.000000 3.512043 3.557737 2.486176 5.248314 4.409588 6.043106 4.263880 4.166724 4.876927 1.102879 5.345157 0.000000 3.500180 4.331649 2.475658 4.611764 3.105488 5.117598 3.740886 3.417266 4.254982 1.104079 5.037824 1.792701 0.000000 4.312423 3.514966 2.480294 4.774169 3.649303 4.708477 2.704190 3.429694 3.657891 1.102786 4.244968 1.797383 1.794846 0.000000 C3H4Cl2F4Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.01721279999992 AuxInfo=1/0/N:10,9,8,1,2,6,7,4,5,3/E:(4,5)(6,7)(8,9)/rA:14ClClSiFFFFCCCHHHH/rB:;s1s2;;;;;s3s4s5;s6s7s8;s3;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;; 1.0169956 0.6054675 0.5203146 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= 15444 LenC2= 2886 LenP2D= 9138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.37D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 127 127 127 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1724.74596947684 -1724.74571062986 0.000258846973 -1724.92600961551 -0.180298985645 -1724.93382371455 -0.007814099041 -1724.94466228841 -0.010838573857 -1724.94487260259 -0.000210314182 -1724.94492007243 -0.000047469847 -1724.94492374816 -0.000003675723 -1724.94520847957 -0.000284731412 -1724.94520870344 -0.000000223865 -1724.94520864598 0.000000057458 -1724.94520878993 -0.000000143957 -1724.94520879211 -0.000000002171 -1724.94520879221 -0.000000000109 -1724.94520879222 -0.000000000005 -1724.94520879224 -0.000000000024 -1724.94520879 16 1.719213397697e+03 -5.887526529929e+03 1.547922676665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780193. IVT= 72910 IEndB= 72910 NGot= 4160749568 MDV= 4122145628 LenX= 4122145628 LenY= 4122127763 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711784. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.30D-15 2.22D-09 XBig12= 1.05D+02 3.74D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.30D-15 2.22D-09 XBig12= 2.63D+01 8.97D-01. 42 vectors produced by pass 2 Test12= 9.30D-15 2.22D-09 XBig12= 2.60D-01 9.65D-02. 42 vectors produced by pass 3 Test12= 9.30D-15 2.22D-09 XBig12= 3.25D-04 2.16D-03. 38 vectors produced by pass 4 Test12= 9.30D-15 2.22D-09 XBig12= 9.97D-08 5.65D-05. 3 vectors produced by pass 5 Test12= 9.30D-15 2.22D-09 XBig12= 2.01D-11 6.26D-07. 3 vectors produced by pass 6 Test12= 9.30D-15 2.22D-09 XBig12= 4.16D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 212 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.804 4.772 77.972 0.952 -2.459 71.332 116.310 11.632 143.420 7.365 -8.590 121.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT248.400S Thu Jun 1 17:54:32 2017 -100.72837 -100.72537 -65.57484 -24.32036 -24.32007 -24.31987 -24.31721 -10.10883 -10.10408 -9.93134 -9.20762 -9.20457 -7.03095 -7.02818 -7.02091 -7.02049 -7.01775 -7.01725 -5.19340 -3.60652 -3.60440 -3.60067 -1.18128 -1.16329 -1.12351 -1.12184 -0.79355 -0.77032 -0.74223 -0.68413 -0.62329 -0.54752 -0.53618 -0.52944 -0.50125 -0.49401 -0.45085 -0.41836 -0.41135 -0.40410 -0.39053 -0.38052 -0.37838 -0.37468 -0.37353 -0.36908 -0.36442 -0.35231 -0.32982 -0.31065 -0.30531 -0.29936 -0.29525 -0.09369 -0.07319 -0.04984 -0.01309 0.00686 0.02485 0.06276 0.07298 0.09292 0.11889 0.12102 0.14086 0.15556 0.22613 0.22748 0.23470 0.25756 0.26504 0.27856 0.30441 0.32151 0.32848 0.37454 0.39812 0.43110 0.43540 0.58233 0.58998 0.66212 0.67198 0.68719 0.69971 0.70863 0.71980 0.73747 0.77283 0.80622 0.81723 0.82270 0.85453 0.86694 0.90959 0.93041 0.96095 0.98906 1.02471 1.04453 1.05630 1.06404 1.09150 1.10790 1.14236 1.16181 1.68526 1.81955 1.93410 1.99389 4.71740 4.75951 4.90261 5.40497 5.86143 5.86652 5.87701 5.88615 5.89979 5.92101 8.60859 8.68960 22.28205 22.42142 22.54423 52.85141 52.90697 52.95003 52.96391 142.72145 217.47336 217.56950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Si F F F F C C C H H H H -0.232099 -0.257570 0.918044 -0.160881 -0.166608 -0.158452 -0.190683 0.009380 0.115062 -0.961820 0.243982 0.280614 0.276512 0.284519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Si F F F F C C C -0.232099 -0.257570 0.918044 -0.160881 -0.166608 -0.158452 -0.190683 0.009380 0.359045 -0.120174 0.00000 -2.22398169e-01 7.37824694e-01 6.53342627e-01 7.58039741e+01 4.77228649e+00 7.79715512e+01 9.51550596e-01 -2.45860532e+00 7.13322596e+01 -13.1524 -1.6188 -0.0034 -0.0011 -0.0005 8.7828 41.6896 58.0958 79.7395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.6221 58.0611 79.7326 109.1544 139.3910 150.8531 156.9022 165.4602 186.1097 230.8980 255.8237 283.6781 338.9230 372.9436 455.2852 465.5053 510.9751 552.4386 732.2949 746.0145 879.5912 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