Gaussian 09 GINC-KIMIK2021 CBGUSER 000090357 EM64L-G09RevD.01 16-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 170.47659999999996 0 1 AuxInfo=1/0/N:6,7,5,3,1,2,4/E:(5,6)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1s2;s4;s5;s3s6;s5;s5;s6;s6;s4;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13437.inp" -scrdir="/scratch/" chk=000090357.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 28 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 5 5 5 6 6 6 7 7 4 4 7 5 12 6 8 9 7 10 11 13 14 2.0339 2.0338 1.7786 1.8701 1.4849 1.533 1.0969 1.0969 1.524 1.0976 1.098 1.0941 1.0941 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 5 4 4 4 6 6 8 5 5 5 7 7 10 3 3 3 6 6 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 5 12 5 12 12 6 8 9 8 9 9 7 10 11 10 11 11 6 13 14 13 14 14 106.5108 109.5169 109.2945 109.5078 109.292 112.537 115.3981 108.6337 108.0125 109.0058 108.9453 106.4818 111.0241 110.0349 109.819 109.5061 109.5379 106.825 110.4274 107.619 107.704 111.1806 111.1574 108.6147 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 12 12 12 4 4 4 8 8 8 9 9 9 5 5 5 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 8 9 6 8 9 6 8 9 7 10 11 7 10 11 7 10 11 3 13 14 3 13 14 3 13 14 -61.7824 60.9384 176.056 -178.2349 -55.5141 59.6035 59.9962 -177.283 -62.1654 -178.0361 60.57 -56.7471 59.4412 -61.9527 -179.2698 -56.3751 -177.769 64.9139 179.4345 60.047 -61.0866 -58.862 -178.2495 60.6169 57.9805 -61.407 177.4594 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= 2628 NPrTT= 11489 LenC2= 2304 LenP2D= 7081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.04D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00335 0.00449 0.03156 0.03798 0.04928 0.04973 0.05301 0.05716 0.06188 0.06754 0.08234 0.08643 0.11840 0.11901 0.13208 0.15999 0.16361 0.17158 0.17727 0.21086 0.21757 0.22251 0.22908 0.23359 0.24202 0.28423 0.30536 0.30980 0.31463 0.33919 0.33977 0.34025 0.34238 0.34345 0.39343 RFO step: Lambda=-4.45695305D-08. 1 2 0.00112649 0.00000075 0.00000065 0.00000023 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 4.13688 4.13451 3.57188 3.57962 2.82821 2.93742 2.09167 2.09469 2.89491 2.08946 2.09147 2.08071 2.08036 1.91093 1.89520 1.87208 1.89737 1.88066 2.00621 1.97353 1.88675 1.87129 1.93230 1.93201 1.86344 1.92301 1.92694 1.93212 1.90694 1.90329 1.87059 1.92149 1.83977 1.84062 1.96506 1.96185 1.92694 -1.11992 1.02574 3.02894 3.08552 -1.05200 0.95119 0.97648 3.12214 -1.15785 -3.13053 1.04473 -1.02379 1.03247 -1.07546 3.13921 -1.03050 -3.13843 1.07624 3.13492 1.08762 -1.10191 -1.02839 -3.07569 1.01797 1.01098 -1.03633 3.05733 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00007 -0.00001 0.00003 0.00001 -0.00005 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 0.00027 -0.00010 -0.00005 -0.00001 0.00002 -0.00011 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00004 -0.00018 0.00036 -0.00005 0.00013 0.00008 -0.00035 -0.00046 0.00053 -0.00011 0.00002 -0.00009 0.00016 0.00018 -0.00003 -0.00011 -0.00006 -0.00001 0.00002 -0.00008 0.00008 0.00005 -0.00003 -0.00004 0.00004 -0.00161 -0.00151 -0.00112 -0.00167 -0.00157 -0.00118 -0.00164 -0.00154 -0.00115 0.00012 0.00010 0.00016 -0.00025 -0.00028 -0.00022 -0.00040 -0.00043 -0.00036 -0.00018 -0.00020 -0.00020 -0.00014 -0.00016 -0.00016 -0.00015 -0.00018 -0.00018 -0.00016 -0.00010 -0.00014 -0.00005 0.00000 0.00011 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00017 0.00012 0.00005 0.00012 0.00013 -0.00027 -0.00006 0.00003 0.00000 -0.00001 0.00004 0.00001 -0.00004 0.00003 0.00009 -0.00002 -0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00007 -0.00010 -0.00008 0.00000 -0.00003 -0.00001 -0.00009 -0.00012 -0.00010 0.00013 0.00016 0.00012 0.00014 0.00017 0.00014 0.00011 0.00014 0.00011 0.00012 0.00008 0.00017 0.00012 0.00008 0.00017 0.00006 0.00001 0.00011 0.00016 0.00017 -0.00024 -0.00011 -0.00001 0.00013 -0.00011 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00036 0.00048 0.00001 0.00026 0.00021 -0.00062 -0.00052 0.00056 -0.00011 0.00001 -0.00005 0.00016 0.00014 0.00000 -0.00002 -0.00008 -0.00004 -0.00001 -0.00002 0.00009 0.00006 -0.00004 -0.00004 -0.00002 -0.00168 -0.00161 -0.00120 -0.00167 -0.00160 -0.00119 -0.00172 -0.00166 -0.00125 0.00026 0.00026 0.00029 -0.00011 -0.00011 -0.00008 -0.00029 -0.00028 -0.00025 -0.00006 -0.00012 -0.00003 -0.00002 -0.00008 0.00001 -0.00009 -0.00016 -0.00006 4.13704 4.13468 3.57163 3.57952 2.82820 2.93755 2.09156 2.09468 2.89491 2.08946 2.09146 2.08069 2.08035 1.91058 1.89568 1.87209 1.89762 1.88087 2.00559 1.97300 1.88731 1.87118 1.93231 1.93195 1.86360 1.92316 1.92693 1.93209 1.90686 1.90325 1.87058 1.92147 1.83986 1.84067 1.96502 1.96181 1.92692 -1.12159 1.02414 3.02774 3.08385 -1.05360 0.95000 0.97475 3.12049 -1.15910 -3.13027 1.04499 -1.02351 1.03236 -1.07557 3.13913 -1.03078 -3.13871 1.07598 3.13486 1.08750 -1.10194 -1.02840 -3.07577 1.01798 1.01088 -1.03649 3.05726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000017 0.004210 0.001127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.453112e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 5 5 5 6 6 6 7 7 4 4 7 5 12 6 8 9 7 10 11 13 14 2.1891 2.1879 1.8902 1.8943 1.4966 1.5544 1.1069 1.1085 1.5319 1.1057 1.1068 1.1011 1.1009 -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 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 5 4 4 4 6 6 8 5 5 5 7 7 10 3 3 3 6 6 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 5 12 5 12 12 6 8 9 8 9 9 7 10 11 10 11 11 6 13 14 13 14 14 109.4883 108.5868 107.2624 108.7111 107.7539 114.9475 113.0749 108.1027 107.2171 110.7124 110.6958 106.7673 110.1805 110.4054 110.7022 109.2595 109.0502 107.1768 110.0935 105.4109 105.4596 112.5898 112.4055 110.4057 -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|-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 12 12 12 4 4 4 8 8 8 9 9 9 5 5 5 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 8 9 6 8 9 6 8 9 7 10 11 7 10 11 7 10 11 3 13 14 3 13 14 3 13 -64.1666 58.7709 173.5454 176.7875 -60.2751 54.4994 55.9481 178.8855 -66.34 -179.3659 59.8585 -58.659 59.1564 -61.6191 179.8633 -59.043 -179.8186 61.6639 179.6177 62.316 -63.135 -58.9221 -176.2238 58.3252 57.9246 -59.3771 -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 0 170.47659999999996 AuxInfo=1/0/N:6,7,5,3,1,2,4/E:(5,6)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1s2;s4;s5;s3s6;s5;s5;s6;s6;s4;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.259424 0.000000 6.076344 7.279173 0.000000 2.033856 2.033762 5.593098 0.000000 3.189864 3.189607 4.105745 1.870098 0.000000 3.656172 4.602480 2.716268 2.882099 1.532982 0.000000 5.048320 5.699712 1.778638 4.240960 2.519678 1.523963 0.000000 3.351091 3.302619 4.400625 2.451793 1.096893 2.156021 2.745478 0.000000 4.134991 3.329046 4.377987 2.443193 1.096932 2.155271 2.720079 1.757602 0.000000 3.189007 4.904866 2.893359 3.091195 2.169734 1.097629 2.155072 2.503813 3.067393 0.000000 3.973428 4.904803 2.886168 3.055658 2.167296 1.098046 2.155789 3.066599 2.519664 1.763012 0.000000 2.887442 2.887316 5.901983 1.484904 2.798371 3.389546 4.789589 3.686692 3.058242 3.710794 3.045046 0.000000 5.703973 5.799250 2.353450 4.537652 2.779896 2.173580 1.094118 3.110512 2.525657 3.073464 2.515796 4.949167 0.000000 5.184727 5.806166 2.354572 4.565420 2.787806 2.173239 1.094052 2.561722 3.084012 2.509661 3.073684 5.389217 1.777140 0.000000 2.4326910 0.4114451 0.3629710 -9.92663 -9.91958 -9.19593 -9.19585 -9.17627 -7.01849 -7.01837 -7.00892 -7.00885 -7.00857 -7.00854 -7.00175 -6.98808 -6.98789 -5.15898 -3.57234 -3.56915 -3.56511 -0.81041 -0.80609 -0.77363 -0.72922 -0.62752 -0.56294 -0.50058 -0.46113 -0.41282 -0.40864 -0.40610 -0.37837 -0.37255 -0.35126 -0.33769 -0.32605 -0.30730 -0.30105 -0.29147 -0.28390 -0.25878 -0.25847 -0.02282 -0.01855 -0.00379 0.04369 0.06558 0.07862 0.09658 0.11733 0.12902 0.15628 0.16818 0.18233 0.20981 0.21253 0.26336 0.27050 0.27444 0.28288 0.29701 0.32585 0.33490 0.34533 0.40871 0.41977 0.44025 0.47731 0.59265 0.59363 0.62087 0.68291 0.68756 0.70326 0.71364 0.71448 0.72948 0.78875 0.83370 0.84567 0.90361 0.93262 0.99076 0.99826 1.01868 1.04380 1.11090 1.12533 1.15160 1.33724 4.70568 4.74439 4.82062 5.36730 5.85928 5.87034 5.89349 5.89509 5.89817 5.89996 5.91303 5.93200 5.95025 8.63988 8.70358 8.73372 22.47337 22.57862 22.63124 142.72032 217.50762 217.58989 217.62540 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 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 -100.71362 -100.71353 -100.69562 -65.53248 -9.95848 -9.92663 -9.91958 -9.19593 -9.19585 -9.17627 -7.01849 -7.01837 -7.00892 -7.00885 -7.00857 -7.00854 -7.00175 -6.98808 -6.98789 -5.15898 -3.57234 -3.56915 -3.56511 -0.81041 -0.80609 -0.77363 -0.72922 -0.62752 -0.56294 -0.50058 -0.46113 -0.41282 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-0.01168 -0.03167 -0.01479 -0.02202 0.01637 0.05155 0.20701 0.00742 0.06780 -0.00729 -0.01580 -0.00846 -0.01143 -0.08749 -0.11783 -0.13541 0.03592 -0.00505 -0.00224 -0.00117 -0.01761 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74381 1.22406 0.97379 1.01225 1.06925 0.96585 1.80019 1.79058 1.79876 0.22757 0.22766 0.22750 0.88938 0.77481 0.87360 0.96453 0.76708 0.92241 0.74381 1.22406 0.97383 1.01218 1.06912 0.96793 1.79358 1.79653 1.79940 0.22766 0.22762 0.22742 0.81020 0.84580 0.88199 0.84071 0.88139 0.93042 0.74381 1.22407 0.97371 1.01190 1.08182 0.92048 1.78963 1.79736 1.80178 0.22833 0.22782 0.22755 0.75727 0.85449 0.90964 0.68407 0.84083 0.93654 0.74962 1.22047 0.89588 1.08452 0.88266 0.40798 1.97632 1.97230 1.97993 0.00781 0.00912 0.00593 0.47582 0.43444 0.52977 0.16497 0.10719 0.35614 1.17417 0.81433 0.70242 0.77213 0.89000 0.91119 0.92796 0.13845 0.23994 0.25054 1.17426 0.81428 0.72467 0.58736 0.83326 0.91105 0.92953 0.00247 0.14819 0.15904 1.17433 0.81412 0.72985 0.77112 0.78779 0.90167 0.95871 0.05959 0.17226 0.24947 0.50781 0.21667 0.50823 0.23163 0.51293 0.24373 0.51446 0.25509 0.49732 0.53145 0.51430 0.22635 0.51400 0.22320 0.6783 -1.8007 -0.4876 1.9850 -89.3021 -73.8125 -69.4216 -2.5237 3.1610 -0.4165 -11.7900 3.6996 8.0904 -2.5237 3.1610 -0.4165 55.6672 -25.7678 10.0318 34.4406 -7.8391 0.4365 22.6090 -7.1127 1.1477 0.0853 -3123.1193 -513.9794 -154.9536 -43.8612 8.8391 -11.0339 0.9782 0.3714 -4.8299 -580.0448 -501.6091 -111.5166 -6.9855 -0.9520 -6.0654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.47659999999996 AuxInfo=1/0/N:6,7,5,3,1,2,4/E:(5,6)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1s2;s4;s5;s3s6;s5;s5;s6;s6;s4;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.574209 0.000000 6.188245 7.523883 0.000000 2.189144 2.187889 5.686179 0.000000 3.320251 3.321760 4.224244 1.894256 0.000000 3.743328 4.746694 2.812300 2.883137 1.554414 0.000000 5.111997 5.843007 1.890156 4.254199 2.530996 1.531921 0.000000 3.430529 3.447169 4.547269 2.473119 1.106862 2.204170 2.781260 0.000000 4.280151 3.379065 4.542441 2.461686 1.108463 2.205162 2.780760 1.778125 0.000000 3.221400 5.076480 2.968121 3.080949 2.199374 1.105692 2.164890 2.561497 3.120092 0.000000 4.117122 5.035246 2.955945 3.075356 2.203961 1.106757 2.162981 3.122444 2.567378 1.780521 0.000000 2.996119 3.003947 5.986162 1.496625 2.866988 3.397035 4.831025 3.746557 3.154737 3.670453 3.065503 0.000000 5.831347 5.959153 2.427166 4.599671 2.826585 2.203403 1.101063 3.176818 2.623921 3.101790 2.531561 5.059095 0.000000 5.229315 6.004519 2.427748 4.608507 2.830456 2.200987 1.100881 2.629758 3.184126 2.524816 3.098569 5.454744 1.808187 0.000000 2.0994075 0.3936968 0.3420717 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= 112 112 112 112 112 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 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= 2628 NPrTT= 11489 LenC2= 2284 LenP2D= 6987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.46D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 112 112 112 112 112 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1787.50590032736 -1787.54020384671 -0.034303519357 -1787.64172777904 -0.101523932322 -1787.65607767593 -0.014349896893 -1787.65908674558 -0.003009069648 -1787.65915431480 -0.000067569227 -1787.65916208589 -0.000007771088 -1787.65938355350 -0.000221467604 -1787.65938367677 -0.000000123269 -1787.65938367027 0.000000006495 -1787.65938372623 -0.000000055957 -1787.65938372679 -0.000000000558 -1787.65938372682 -0.000000000035 -1787.65938372681 0.000000000014 -1787.65938373 14 1.782908621121e+03 -5.395320526146e+03 1.248482298654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24028931. IVT= 60338 IEndB= 60338 NGot= 939524096 MDV= 916435468 LenX= 916435468 LenY= 916421571 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66850774e-01 -7.08444034e-01 -1.91817988e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 14 6 6 6 1 1 1 1 1 1 1 -0.005241854 0.053763007 0.019380210 -0.042262069 -0.035276159 0.015118824 0.034664343 0.020115853 -0.009348929 0.040267126 -0.015280823 -0.032375130 0.002964173 -0.002892121 0.002854734 -0.003343494 0.002865800 -0.002378749 -0.025658139 -0.015646190 0.007133487 -0.002754520 -0.001450121 0.007176884 -0.001606970 -0.007797773 -0.002353986 0.001040127 0.005560781 0.001957279 0.002700759 0.000981189 -0.006022219 0.000035064 0.000526149 -0.004546566 0.000009386 -0.005163988 -0.002042695 -0.000813932 -0.000305603 0.005446857 0.053763007 0.017214639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1787.67959324871 -1787.67961991248 -0.000026663777 -1787.67961998329 -0.000000070810 -1787.67961999360 -0.000000010308 -1787.67962000276 -0.000000009159 -1787.67962000287 -0.000000000111 -1787.67962000286 0.000000000011 -1787.67962000 7 1.782161731702e+03 -5.350317043870e+03 1.226484421110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24028931. IVT= 60338 IEndB= 60338 NGot= 939524096 MDV= 916435468 LenX= 916435468 LenY= 916421571 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= 6786 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 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 -100.711096 -100.710758 -100.694292 -65.548768 -9.971294 -9.938736 -9.936486 -9.190330 -9.189996 -9.172967 -7.013693 -7.013317 -7.003658 -7.003349 -7.003158 -7.002843 -6.998758 -6.985105 -6.984879 -5.168697 -3.581971 -3.579527 -3.575663 -0.787621 -0.774578 -0.754053 -0.727907 -0.635933 -0.567027 -0.503636 -0.462092 -0.410316 -0.406479 -0.402291 -0.368305 -0.363610 -0.341792 -0.337983 -0.332917 -0.297076 -0.291487 -0.286674 -0.282934 -0.260216 -0.259558 -0.076012 -0.045881 -0.038417 0.017331 0.049828 0.069710 0.089625 0.106715 0.118551 0.147702 0.156887 0.171698 0.203285 0.209641 0.257834 0.265246 0.276428 0.279764 0.296601 0.323516 0.335285 0.346961 0.395518 0.404049 0.430995 0.462560 0.593808 0.599422 0.621063 0.679993 0.687789 0.698074 0.705510 0.711505 0.726111 0.761820 0.815021 0.837435 0.895373 0.924095 0.973999 0.985502 1.016625 1.025403 1.092760 1.105892 1.120439 1.317913 4.693400 4.731819 4.819312 5.374286 5.863501 5.869577 5.886368 5.893483 5.897049 5.899487 5.911417 5.917930 5.928607 8.587796 8.667448 8.682019 22.460084 22.561675 22.610163 142.696466 217.449545 217.543027 217.560642 137.016988 137.016993 137.017119 92.155123 15.958164 15.958383 15.956654 21.397464 21.397448 21.398331 20.481033 20.481084 20.495780 20.495727 20.496346 20.496319 20.479708 20.497436 20.497756 13.059471 12.097223 12.099694 12.102024 2.067998 2.854034 3.185508 2.051269 1.912430 1.409500 1.799294 0.901981 1.310449 1.157249 1.471183 1.728537 1.945024 1.638739 1.668261 1.168263 2.244034 2.331927 2.404999 2.136746 2.334677 2.306496 2.719967 2.024406 2.199326 1.558443 1.391602 1.048782 1.169954 1.221023 1.204175 1.164867 1.235711 1.281812 1.611465 1.397641 1.105139 1.470850 1.560775 1.485016 1.987675 1.994261 1.835020 1.328847 2.555975 2.497435 2.187650 2.236480 3.340941 3.238673 3.176032 3.257335 3.151568 3.255025 3.251064 3.224729 3.188545 3.410188 3.107342 3.088629 3.283371 3.149186 2.568880 3.324472 2.661895 2.918131 2.605996 2.779667 2.596866 2.733336 9.697695 9.843449 9.887876 21.540869 16.516024 16.518223 16.515232 16.509405 16.520519 16.531062 16.660363 16.566520 16.488395 34.722218 34.766954 34.776731 57.412255 57.398445 57.374785 369.676278 561.643566 561.737372 561.756355 1.782161731702D+03 PT346.600S 2017-06-16T21:09:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Si C C C H H H H H H H 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8.66745 8.68202 22.46008 22.56167 22.61016 142.69647 217.44954 217.54303 217.56064 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 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 -100.71110 -100.71076 -100.69429 -65.54877 -9.97129 -9.93874 -9.93649 -9.19033 -9.19000 -9.17297 -7.01369 -7.01332 -7.00366 -7.00335 -7.00316 -7.00284 -6.99876 -6.98510 -6.98488 -5.16870 -3.58197 -3.57953 -3.57566 -0.78762 -0.77458 -0.75405 -0.72791 -0.63593 -0.56703 -0.50364 -0.46209 -0.41032 -0.40648 -0.40229 -0.36831 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0.01679 -0.06199 -0.11364 0.12579 0.03855 -0.00493 -0.00153 0.00407 -0.01188 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22403 0.97412 1.01259 1.07258 0.96500 1.80023 1.78867 1.79866 0.22810 0.22866 0.22806 0.88363 0.73875 0.86553 0.98431 0.79766 0.94423 0.74384 1.22403 0.97415 1.01254 1.07254 0.96666 1.79266 1.79491 1.79997 0.22847 0.22838 0.22794 0.78871 0.81686 0.88256 0.86835 0.89455 0.96262 0.74383 1.22404 0.97404 1.01213 1.08241 0.92830 1.78886 1.79717 1.80136 0.22887 0.22822 0.22793 0.74128 0.84738 0.90033 0.71811 0.86761 0.95137 0.74967 1.22039 0.89733 1.08424 0.87075 0.47690 1.97354 1.96955 1.97849 0.00985 0.01119 0.00719 0.43032 0.38794 0.50210 0.17590 0.14700 0.34213 1.17423 0.81435 0.70300 0.78937 0.86802 0.90562 0.92570 0.14282 0.23880 0.26313 1.17430 0.81430 0.72479 0.60096 0.82166 0.91084 0.92573 0.00053 0.14681 0.15239 1.17447 0.81409 0.73232 0.78397 0.75229 0.88177 0.94424 0.07528 0.18183 0.23502 0.50281 0.21360 0.50275 0.23010 0.50842 0.24519 0.50999 0.25905 0.49051 0.53117 0.51059 0.23018 0.51031 0.22657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Si C C C H H H H H H H -0.278637 -0.279738 -0.063248 0.765509 -0.825057 -0.272300 -0.575285 0.283584 0.267149 0.246395 0.230964 -0.021685 0.259229 0.263119 0.00000 3.68779565e-01 -8.05235260e-01 -2.38982213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9373 -2.0467 -0.6074 2.3316 -92.6677 -74.8442 -69.2782 -2.9772 3.6744 -0.7894 -13.7376 4.0858 9.6518 -2.9772 3.6744 -0.7894 59.6039 -28.3803 10.8146 37.6469 -7.7846 1.6284 23.1157 -7.6861 1.4732 0.7959 -3304.4292 -587.2925 -159.5954 -72.2380 13.1220 -30.0155 -9.1274 5.8699 -14.7444 -619.4861 -524.4189 -125.2995 -12.8207 0.2182 -12.6621 0 -1787.67962 8.009E-9 2.234E-5 -10.213597,3.0377053,7.1758917,-2.2134416,2.7318297,-0.5869164 C01 [X(C3H7Cl3Si1)] 0.3687796 -0.8052353 -0.2389822 @ -0.000045910 -0.000001044 0.000005812 -0.000025874 -0.000023924 -0.000001353 -0.000030330 0.000007530 0.000021950 0.000066229 -0.000011914 -0.000024617 -0.000057603 -0.000041440 0.000032505 0.000016582 0.000016155 -0.000010919 0.000027379 0.000028696 -0.000003956 0.000021175 -0.000004037 -0.000023418 0.000008410 0.000004705 -0.000014727 -0.000007475 0.000000421 0.000007886 0.000003008 0.000009044 0.000006916 0.000024308 -0.000007718 -0.000003736 0.000004608 0.000016336 0.000006481 -0.000004507 0.000007191 0.000001176 170.47659999999996 AuxInfo=1/0/N:6,7,5,3,1,2,4/E:(5,6)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1s2;s4;s5;s3s6;s5;s5;s6;s6;s4;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000090357 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H7Cl3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.47659999999996 0 1 AuxInfo=1/0/N:6,7,5,3,1,2,4/E:(5,6)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1s2;s4;s5;s3s6;s5;s5;s6;s6;s4;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13927.inp" -scrdir="/scratch/" chk=000090357-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 000090357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 28 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000031 0.018468 0.006346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.309110e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.9912242168 116 244 116 45 45 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 0 170.47659999999996 AuxInfo=1/0/N:6,7,5,3,1,2,4/E:(5,6)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1s2;s4;s5;s3s6;s5;s5;s6;s6;s4;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 3.574210 0.000000 6.188245 7.523883 0.000000 2.189144 2.187889 5.686179 0.000000 3.320251 3.321760 4.224244 1.894256 0.000000 3.743328 4.746694 2.812300 2.883138 1.554415 0.000000 5.111997 5.843007 1.890156 4.254199 2.530996 1.531921 0.000000 3.430529 3.447169 4.547269 2.473119 1.106862 2.204171 2.781260 0.000000 4.280151 3.379065 4.542441 2.461686 1.108463 2.205163 2.780760 1.778125 0.000000 3.221401 5.076481 2.968120 3.080950 2.199374 1.105692 2.164890 2.561496 3.120092 0.000000 4.117123 5.035247 2.955945 3.075357 2.203961 1.106757 2.162981 3.122444 2.567378 1.780521 0.000000 2.996120 3.003948 5.986162 1.496626 2.866988 3.397035 4.831025 3.746558 3.154738 3.670453 3.065503 0.000000 5.831347 5.959153 2.427166 4.599671 2.826585 2.203402 1.101062 3.176819 2.623922 3.101790 2.531561 5.059095 0.000000 5.229315 6.004519 2.427748 4.608508 2.830456 2.200987 1.100880 2.629758 3.184126 2.524815 3.098568 5.454744 1.808187 0.000000 C3H7Cl3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.47659999999996 AuxInfo=1/0/N:6,7,5,3,1,2,4/E:(5,6)/rA:14ClClClSiCCCHHHHHHH/rB:;;s1s2;s4;s5;s3s6;s5;s5;s6;s6;s4;s7;s7;/rC:;;;;;;;;;;;;;; 2.0994067 0.3936968 0.3420716 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= 2628 NPrTT= 11489 LenC2= 2284 LenP2D= 6987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.46D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 112 112 112 112 112 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1787.53395765570 -1787.55964610245 -0.025688446754 -1787.65621602004 -0.096569917585 -1787.67312089444 -0.016904874405 -1787.67913798677 -0.006017092332 -1787.67929296378 -0.000154977007 -1787.67930503847 -0.000012074684 -1787.67930585967 -0.000000821208 -1787.67958551992 -0.000279660246 -1787.67958569152 -0.000000171600 -1787.67958568628 0.000000005243 -1787.67958569687 -0.000000010596 -1787.67958569708 -0.000000000206 -1787.67958569707 0.000000000006 -1787.67958569708 -0.000000000006 -1787.67958570 15 1.782161728221e+03 -5.350316880909e+03 1.226484342774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24029119. IVT= 60526 IEndB= 60526 NGot= 939524096 MDV= 916435280 LenX= 916435280 LenY= 916421383 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= 6786 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=23989169. 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= 6786 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= 7.10D-15 2.22D-09 XBig12= 1.22D+02 4.08D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.10D-15 2.22D-09 XBig12= 1.25D+01 7.33D-01. 42 vectors produced by pass 2 Test12= 7.10D-15 2.22D-09 XBig12= 7.03D-02 4.61D-02. 42 vectors produced by pass 3 Test12= 7.10D-15 2.22D-09 XBig12= 5.13D-05 1.07D-03. 27 vectors produced by pass 4 Test12= 7.10D-15 2.22D-09 XBig12= 1.08D-08 1.27D-05. 3 vectors produced by pass 5 Test12= 7.10D-15 2.22D-09 XBig12= 1.82D-12 2.77D-07. 1 vectors produced by pass 6 Test12= 7.10D-15 2.22D-09 XBig12= 4.06D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 199 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.787 -10.600 80.997 -4.560 0.509 58.667 156.694 -28.428 146.206 -14.718 -1.079 97.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT225.600S 2017-06-16T21:10:12.000+02:00 -100.71109 -100.71076 -100.69430 -65.54877 -9.97129 -9.93873 -9.93648 -9.19033 -9.19000 -9.17297 -7.01369 -7.01332 -7.00365 -7.00335 -7.00316 -7.00285 -6.99876 -6.98511 -6.98489 -5.16870 -3.58197 -3.57953 -3.57566 -0.78762 -0.77458 -0.75405 -0.72791 -0.63593 -0.56703 -0.50364 -0.46209 -0.41032 -0.40648 -0.40229 -0.36831 -0.36361 -0.34179 -0.33798 -0.33292 -0.29707 -0.29149 -0.28667 -0.28294 -0.26022 -0.25956 -0.07601 -0.04588 -0.03842 0.01733 0.04983 0.06971 0.08962 0.10671 0.11855 0.14770 0.15688 0.17169 0.20329 0.20964 0.25784 0.26525 0.27643 0.27976 0.29660 0.32350 0.33528 0.34696 0.39552 0.40405 0.43099 0.46256 0.59380 0.59943 0.62107 0.67998 0.68779 0.69809 0.70553 0.71147 0.72609 0.76182 0.81502 0.83743 0.89536 0.92409 0.97400 0.98550 1.01663 1.02540 1.09276 1.10589 1.12043 1.31791 4.69340 4.73182 4.81932 5.37429 5.86350 5.86958 5.88639 5.89347 5.89711 5.89949 5.91141 5.91791 5.92860 8.58779 8.66744 8.68201 22.46009 22.56168 22.61016 142.69647 217.44954 217.54302 217.56064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Si C C C H H H H H H H -0.278619 -0.279722 -0.063255 0.765473 -0.825036 -0.272236 -0.575296 0.283572 0.267141 0.246380 0.230945 -0.021690 0.259229 0.263117 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl Cl Si C C C -0.278619 -0.279722 -0.063255 0.743782 -0.274324 0.205088 -0.052950 0.00000 -3.38641810e-01 -8.34070699e-01 1.76423732e-01 1.08786589e+02 -1.05995604e+01 8.09967908e+01 -4.55953611e+00 5.09184326e-01 5.86674112e+01 -8.6716 -0.0047 -0.0045 -0.0036 1.5014 7.9658 29.2259 57.9679 73.2573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0864 57.9183 73.2450 109.2734 132.2151 166.7108 209.0102 272.6561 343.9137 438.1858 497.0178 652.9927 686.2584 750.0462 757.0818 775.7233 822.9805 998.9529 1005.5203 1061.6494 1094.8657 1223.1620 1248.5661 1279.6402 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