Gaussian 09 GINC-KIMIK2062 CBGUSER 000040497 EM64L-G09RevD.01 7-May-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 225.3078 0 1 AuxInfo=1/0/N:7,6,8,9,2,1,3,4,5/E:(8,9)/CRV:3.3,4.3/rA:12ClClClClClCCC3C3HHH/rB:;;;;s1;s2s6;s3s6;s4s5s8;s6;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5479.inp" -scrdir="/scratch/" chk=000040497.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 000040497 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 35 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 6 6 7 7 8 6 7 8 9 9 7 8 10 11 12 9 1.7995 1.7831 1.7531 1.7356 1.7379 1.5322 1.5199 1.0935 1.0944 1.0952 1.348 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 1 1 1 7 7 8 2 2 2 6 6 11 3 3 6 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 7 8 10 8 10 10 6 11 12 11 12 12 6 9 9 5 8 8 109.132 109.2787 104.0073 115.2619 107.4493 111.0972 111.3944 107.6239 106.6608 112.7328 110.5773 107.5753 114.1611 120.2542 125.5812 114.558 122.4843 122.9576 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 1 1 1 8 8 8 10 10 10 1 1 7 7 10 10 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 2 11 12 2 11 12 2 11 12 3 9 3 9 3 9 4 5 4 5 175.5191 -63.369 57.0951 -61.1056 60.0063 -179.5296 63.3341 -175.5539 -55.0899 66.5511 -114.1335 -56.7465 122.5689 -179.2568 0.0586 -0.7143 179.358 -179.9912 0.0811 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 58 100 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= 14389 LenC2= 2768 LenP2D= 8444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.52D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00502 0.01772 0.02707 0.03322 0.04245 0.04861 0.05885 0.05907 0.11402 0.14006 0.16026 0.17180 0.17508 0.18950 0.22460 0.23919 0.25213 0.25759 0.26892 0.28799 0.29701 0.30301 0.30799 0.31495 0.34101 0.34314 0.34796 0.35220 0.56116 RFO step: Lambda=-3.20832080D-07. 1 2 0.00081447 0.00000044 0.00000076 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.65428 3.57101 3.42580 3.37317 3.41081 2.88369 2.82486 2.07706 2.07475 2.07457 2.57080 1.82416 1.90179 1.80759 2.03740 1.94312 1.93173 1.89573 1.85900 1.85283 1.96595 1.93590 1.94842 2.01734 2.08058 2.18495 1.98835 2.17099 2.12385 3.02935 -1.19887 0.99943 -1.15216 0.90281 3.10111 1.08893 -3.13929 -0.94099 1.26729 -1.84696 -0.79264 2.37630 -3.03921 0.12973 0.01687 -3.12411 3.13021 -0.01077 0.00014 -0.00013 -0.00009 0.00007 0.00000 0.00004 0.00004 -0.00002 0.00003 0.00003 0.00015 -0.00003 0.00004 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00004 0.00004 -0.00006 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00004 -0.00017 0.00013 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00035 -0.00044 -0.00019 -0.00004 -0.00020 0.00018 0.00014 0.00003 0.00006 0.00010 0.00006 0.00010 0.00010 0.00018 -0.00017 -0.00002 -0.00013 0.00016 0.00017 0.00020 -0.00010 -0.00009 -0.00029 -0.00006 0.00028 -0.00021 0.00024 -0.00017 -0.00007 0.00002 0.00027 -0.00027 0.00011 0.00036 -0.00018 -0.00024 0.00001 -0.00053 -0.00084 -0.00104 -0.00093 -0.00113 -0.00064 -0.00084 -0.00004 -0.00021 0.00017 0.00000 0.00065 -0.00046 -0.00038 0.00011 -0.00006 -0.00002 0.00007 -0.00010 0.00005 0.00001 0.00026 -0.00023 0.00008 0.00014 -0.00026 0.00016 0.00012 0.00008 0.00034 0.00052 -0.00046 -0.00018 -0.00020 -0.00012 0.00005 0.00008 0.00006 -0.00066 0.00059 0.00116 0.00136 0.00059 0.00095 0.00114 0.00037 0.00105 0.00124 0.00048 0.00048 0.00031 0.00088 0.00071 0.00076 0.00059 -0.00039 0.00082 -0.00022 0.00099 0.00030 -0.00091 -0.00056 0.00008 -0.00026 0.00017 0.00021 -0.00007 0.00010 0.00012 0.00032 -0.00012 0.00017 0.00032 -0.00043 0.00015 0.00000 0.00023 0.00051 0.00072 -0.00056 -0.00027 -0.00049 -0.00019 0.00033 -0.00013 0.00030 -0.00083 0.00053 0.00118 0.00162 0.00032 0.00106 0.00150 0.00020 0.00081 0.00125 -0.00005 -0.00036 -0.00073 -0.00005 -0.00042 0.00012 -0.00025 -0.00042 0.00061 -0.00005 0.00099 3.65457 3.57010 3.42524 3.37325 3.41055 2.88386 2.82507 2.07699 2.07485 2.07468 2.57112 1.82404 1.90196 1.80791 2.03697 1.94326 1.93173 1.89596 1.85951 1.85354 1.96539 1.93563 1.94793 2.01715 2.08091 2.18481 1.98865 2.17016 2.12438 3.03053 -1.19725 0.99975 -1.15110 0.90431 3.10131 1.08974 -3.13804 -0.94104 1.26693 -1.84769 -0.79268 2.37588 -3.03908 0.12948 0.01644 -3.12349 3.13016 -0.00978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000056 0.002234 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.079216e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 6 6 7 7 8 6 7 8 9 9 7 8 10 11 12 9 1.9338 1.8897 1.8129 1.785 1.8049 1.526 1.4949 1.0991 1.0979 1.0978 1.3604 -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|-DE/DX = 0.0|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 7 7 8 2 2 2 6 6 11 3 3 6 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 7 8 10 8 10 10 6 11 12 11 12 12 6 9 9 5 8 8 104.5168 108.9643 103.567 116.7342 111.3323 110.6801 108.6174 106.5127 106.1591 112.6408 110.9189 111.6364 115.5851 119.2086 125.1882 113.9239 124.3885 121.6876 -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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 1 1 1 8 8 8 10 10 10 1 1 7 7 10 10 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 2 11 12 2 11 12 2 11 12 3 9 3 9 3 9 4 5 4 173.5689 -68.6901 57.263 -66.0136 51.7274 177.6805 62.3912 -179.8679 -53.9147 72.6104 -105.8232 -45.4147 136.1517 -174.1337 7.4328 0.9665 -178.9981 179.3478 -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 0 225.3078 AuxInfo=1/0/N:7,6,8,9,2,1,3,4,5/E:(8,9)/CRV:3.3,4.3/rA:12ClClClClClCCC3C3HHH/rB:;;;;s1;s2s6;s3s6;s4s5s8;s6;s7;s7;/rC:;;;;;;;;;;;; 0.000000 4.354342 0.000000 3.361388 3.978875 0.000000 5.170463 5.150803 3.163858 0.000000 4.373930 4.299443 4.350561 2.922375 0.000000 1.799487 2.742257 2.750351 4.159929 3.185558 0.000000 2.719004 1.783051 3.226032 5.140755 4.327855 1.532173 0.000000 2.711856 3.233585 1.753074 2.709721 2.717802 1.519875 2.577821 0.000000 3.743005 3.876651 2.696582 1.735647 1.737942 2.551713 3.675263 1.347979 0.000000 2.320877 2.931311 3.712799 4.430961 2.668282 1.093502 2.132627 2.168464 2.698886 0.000000 2.974401 2.357663 2.877364 5.368051 5.103806 2.200271 1.094392 2.881018 4.129270 3.068985 0.000000 2.886541 2.344879 4.224921 6.124469 4.944821 2.174063 1.095191 3.513126 4.560212 2.440348 1.766628 0.000000 0.7674397 0.5126306 0.4713026 -10.03418 -10.00331 -10.00195 -9.97557 -9.23101 -9.22534 -9.21641 -9.19664 -9.19086 -7.05712 -7.05152 -7.04246 -7.04239 -7.04225 -7.03706 -7.03628 -7.02815 -7.02757 -7.02247 -7.01660 -7.00852 -7.00805 -7.00276 -7.00222 -0.89477 -0.85247 -0.82042 -0.80250 -0.79523 -0.70313 -0.66482 -0.59227 -0.52302 -0.49271 -0.46902 -0.44370 -0.42716 -0.41865 -0.39458 -0.38531 -0.37303 -0.33095 -0.32598 -0.31251 -0.31052 -0.28954 -0.28507 -0.27863 -0.27160 -0.26981 -0.23733 -0.08111 -0.05367 -0.04527 -0.02518 0.02268 0.04997 0.08836 0.10529 0.14553 0.16493 0.18000 0.21273 0.23644 0.25610 0.27852 0.28988 0.32136 0.33517 0.35057 0.35935 0.38829 0.41044 0.45432 0.48382 0.50137 0.56893 0.58417 0.59527 0.61173 0.62758 0.64099 0.65087 0.66578 0.68906 0.69550 0.70501 0.70667 0.72919 0.75025 0.79150 0.79589 0.84241 0.86725 0.93280 0.96537 1.04171 1.07293 1.08924 1.14025 1.18526 1.26952 5.81646 5.82421 5.83760 5.84573 5.85444 5.86351 5.86656 5.88018 5.88484 5.88581 5.89456 5.89520 5.90294 5.90730 5.94211 8.55623 8.65634 8.74868 8.80969 8.94043 22.27642 22.48706 22.58028 22.63951 217.42466 217.54554 217.63859 217.71460 217.87050 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 -100.75085 -100.74523 -100.73635 -100.71631 -100.71054 -10.03418 -10.00331 -10.00195 -9.97557 -9.23101 -9.22534 -9.21641 -9.19664 -9.19086 -7.05712 -7.05152 -7.04246 -7.04239 -7.04225 -7.03706 -7.03628 -7.02815 -7.02757 -7.02247 -7.01660 -7.00852 -7.00805 -7.00276 -7.00222 -0.89477 -0.85247 -0.82042 -0.80250 -0.79523 -0.70313 -0.66482 -0.59227 -0.52302 -0.49271 -0.46902 -0.44370 -0.42716 -0.41865 -0.39458 -0.38531 -0.37303 -0.33095 -0.32598 -0.31251 -0.31052 -0.28954 -0.28507 -0.27863 -0.27160 -0.26981 -0.23733 -0.08111 -0.05367 -0.04527 -0.02518 0.02268 0.04997 0.08836 0.10529 0.14553 0.16493 0.18000 0.21273 0.23644 0.25610 0.27852 0.28988 0.32136 0.33517 0.35057 0.35935 0.38829 0.41044 0.45432 0.48382 0.50137 0.56893 0.58417 0.59527 0.61173 0.62758 0.64099 0.65087 0.66578 0.68906 0.69550 0.70501 0.70667 0.72919 0.75025 0.79150 0.79589 0.84241 0.86725 0.93280 0.96537 1.04171 1.07293 1.08924 1.14025 1.18526 1.26952 5.81646 5.82421 5.83760 5.84573 5.85444 5.86351 5.86656 5.88018 5.88484 5.88581 5.89456 5.89520 5.90294 5.90730 5.94211 8.55623 8.65634 8.74868 8.80969 8.94043 22.27642 22.48706 22.58028 22.63951 217.42466 217.54554 217.63859 217.71460 217.87050 0.00000 0.00000 0.00000 0.39718 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 -0.11684 -0.00043 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00137 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00439 0.01440 -0.00794 -0.01094 0.01957 0.01486 0.01388 0.00759 0.00352 0.00097 -0.00349 -0.00859 0.00365 0.00081 -0.00058 -0.00122 -0.00354 0.00008 0.00009 -0.00056 -0.00013 -0.00008 -0.00036 0.00027 0.00006 -0.00004 0.00076 -0.00581 -0.00065 -0.00162 0.00606 -0.00484 -0.00241 -0.00064 0.00325 0.00279 -0.00001 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C 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 H 1S 2S 11 H 1S 2S 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74384 1.22403 0.97415 1.01168 1.08568 0.92584 1.80102 1.78739 1.79969 0.22740 0.22850 0.22770 0.90213 0.72915 0.88332 0.91092 0.60648 0.88861 0.74382 1.22405 0.97378 1.01215 1.08486 0.91772 1.80194 1.78585 1.80059 0.22740 0.22849 0.22754 0.91285 0.71105 0.89546 0.93845 0.58880 0.90832 0.74384 1.22401 0.97481 1.00969 1.09358 0.92995 1.80360 1.79540 1.78889 0.22669 0.22778 0.22821 0.94059 0.83140 0.74988 0.92645 0.80396 0.66267 0.74385 1.22399 0.97483 1.00990 1.09996 0.90384 1.78797 1.80239 1.79734 0.22800 0.22706 0.22732 0.74157 0.92206 0.85935 0.60905 0.92068 0.80149 0.74385 1.22399 0.97495 1.00941 1.10007 0.91094 1.80328 1.79513 1.78936 0.22658 0.22766 0.22801 0.93765 0.82952 0.75727 0.92196 0.78159 0.65503 1.17440 0.81397 0.72239 0.76050 0.86936 0.80438 0.92136 0.12110 0.13023 0.18602 1.17434 0.81414 0.73131 0.74790 0.91619 0.78588 0.94385 0.15659 0.08743 0.21769 1.17438 0.81411 0.74724 0.41587 0.91623 0.84644 0.80693 -0.14387 0.10183 -0.03228 1.17435 0.81404 0.73764 0.80187 0.87846 0.87860 0.82510 0.08449 0.18505 0.11049 0.50878 0.16748 0.50832 0.19659 0.51024 0.19367 0.8194 0.1593 -0.6015 1.0288 -83.5857 -91.2019 -86.5812 -0.3992 -0.3942 -3.3027 3.5372 -4.0789 0.5417 -0.3992 -0.3942 -3.3027 27.1346 -3.1639 -5.9621 -1.3774 -2.5543 0.5855 4.3669 0.7661 -3.0135 -4.5028 -1616.4752 -880.0469 -694.8889 12.2305 -14.1436 -5.0101 1.5556 5.4241 -15.4380 -442.2884 -391.3439 -255.3060 -12.2535 -1.0003 -1.5716 0 0 0 0 0 0 0 0 0 0 0 0 225.3078 AuxInfo=1/0/N:7,6,8,9,2,1,3,4,5/E:(8,9)/CRV:3.3,4.3/rA:12ClClClClClCCC3C3HHH/rB:;;;;s1;s2s6;s3s6;s4s5s8;s6;s7;s7;/rC:;;;;;;;;;;;; 0.000000 4.495231 0.000000 3.560401 3.962010 0.000000 5.250338 5.390517 3.255178 0.000000 4.322337 4.625220 4.463047 3.009489 0.000000 1.933760 2.782225 2.803858 4.206455 3.185505 0.000000 2.747256 1.889697 3.192001 5.269744 4.477584 1.525985 0.000000 2.802289 3.300789 1.812856 2.789268 2.772738 1.494851 2.572069 0.000000 3.760515 4.077555 2.746661 1.785006 1.804924 2.535563 3.751250 1.360408 0.000000 2.438177 2.992023 3.766048 4.454746 2.630133 1.099132 2.181058 2.145495 2.671869 0.000000 3.012260 2.440439 2.762115 5.429878 5.203593 2.196343 1.097908 2.829024 4.142757 3.108885 0.000000 2.872739 2.435335 4.209520 6.239139 5.059357 2.174880 1.097813 3.504285 4.618848 2.497038 1.816431 0.000000 0.7332054 0.4708409 0.4588678 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= 131 131 131 131 131 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 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= 14389 LenC2= 2760 LenP2D= 8359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.66D-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= 131 131 131 131 131 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -2453.76736497010 -2453.77327367633 -0.005908706229 -2453.73386784284 0.039405833481 -2453.82997955061 -0.096111707763 -2453.84302484322 -0.013045292615 -2453.84444346500 -0.001418621776 -2453.84451157930 -0.000068114297 -2453.84451959789 -0.000008018596 -2453.84484905145 -0.000329453562 -2453.84484918787 -0.000000136413 -2453.84484914276 0.000000045110 -2453.84484927347 -0.000000130716 -2453.84484927784 -0.000000004367 -2453.84484927801 -0.000000000169 -2453.84484927802 -0.000000000007 -2453.84484927803 -0.000000000010 -2453.84484928 16 2.447292318375e+03 -7.645429517996e+03 1.833301500321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759888. IVT= 75694 IEndB= 75694 NGot= 402653184 MDV= 359178905 LenX= 359178905 LenY= 359159968 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. 3.22358947e-01 6.26595594e-02 -2.36650493e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 17 17 6 6 6 6 1 1 1 0.014624008 -0.033691324 -0.013535207 -0.010513561 0.033190268 0.012467432 0.002391678 -0.015218293 0.020888552 -0.024878576 -0.004144737 0.014419936 -0.001577234 0.017540266 -0.024335164 -0.015755059 0.027461287 0.010523276 0.013514756 -0.028331442 -0.005862333 0.017896105 0.012625673 -0.016124334 0.011987816 -0.007764798 0.005543053 -0.006458432 0.005034566 -0.001267456 -0.002361665 -0.004787597 0.002716431 0.001130164 -0.001913869 -0.005434187 0.033691324 0.015425420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2453.85826277930 -2453.85827997374 -0.000017194441 -2453.85827952103 0.000000452708 -2453.85828026214 -0.000000741107 -2453.85828032581 -0.000000063670 -2453.85828033350 -0.000000007696 -2453.85828033392 -0.000000000415 -2453.85828033395 -0.000000000033 -2453.85828033395 -0.000000000001 -2453.85828033 9 2.446666293333e+03 -7.599072950052e+03 1.810505384276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759888. IVT= 75694 IEndB= 75694 NGot= 402653184 MDV= 359178905 LenX= 359178905 LenY= 359159968 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. (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 -100.754878 -100.752774 -100.739904 -100.711800 -100.708711 -10.049266 -10.015261 -10.013788 -9.986064 -9.233538 -9.231428 -9.218655 -9.190108 -9.187201 -7.060057 -7.058051 -7.045070 -7.045061 -7.044986 -7.043218 -7.042470 -7.030357 -7.030016 -7.016112 -7.013221 -7.002397 -7.001950 -6.999405 -6.998868 -0.880748 -0.835286 -0.805416 -0.793230 -0.771394 -0.711799 -0.673380 -0.598903 -0.523814 -0.490112 -0.468010 -0.435420 -0.420805 -0.415292 -0.389423 -0.383774 -0.359773 -0.329723 -0.324594 -0.313590 -0.312860 -0.290668 -0.283823 -0.277425 -0.273591 -0.270480 -0.247293 -0.111087 -0.087150 -0.074404 -0.057651 -0.006974 0.024008 0.084452 0.102060 0.138025 0.164008 0.185916 0.208618 0.237099 0.261643 0.272506 0.288777 0.326732 0.330645 0.346227 0.362812 0.388229 0.403912 0.443318 0.476250 0.497278 0.563803 0.588449 0.600076 0.606429 0.629712 0.640838 0.653511 0.668752 0.681618 0.696129 0.702082 0.705062 0.732896 0.746540 0.778111 0.793589 0.835657 0.856098 0.926040 0.952755 1.016547 1.056062 1.087734 1.119971 1.179941 1.246640 5.812986 5.819362 5.832497 5.838665 5.853947 5.858365 5.871077 5.876414 5.886190 5.886950 5.892439 5.896091 5.908384 5.910677 5.936917 8.547402 8.632602 8.711454 8.766700 8.890075 22.255652 22.475610 22.565972 22.623467 217.408418 217.515432 217.591408 217.660232 217.809361 137.016849 137.016872 137.016862 137.017118 137.017150 15.957507 15.956969 15.958348 15.957510 21.398513 21.398474 21.398448 21.398785 21.398524 20.478574 20.478298 20.498721 20.478666 20.498236 20.498431 20.498887 20.498330 20.498259 20.479969 20.479655 20.497643 20.498315 20.497562 20.498318 2.212597 2.334274 2.761048 2.988705 2.886618 2.713511 2.478419 1.882905 1.901545 1.708174 1.944084 1.521586 1.691813 1.862166 1.606297 1.766337 2.092223 2.303712 2.225136 2.416905 2.455605 2.621329 2.389453 2.383395 2.370867 2.355759 2.172889 2.349138 2.994006 2.819816 2.461997 2.286145 2.660915 1.235536 1.339711 1.459892 1.478052 1.405543 1.538662 1.299664 1.508064 1.661195 1.614975 2.051234 1.995185 2.327547 1.936663 1.993191 1.858668 2.649856 2.779981 2.918828 3.254700 3.202586 3.105392 3.077256 3.162289 3.138520 3.210757 3.154347 3.230825 3.235127 3.125319 3.036202 3.154209 3.068530 3.179954 3.048945 3.039037 3.207867 3.310656 3.229165 3.746666 3.929771 2.682453 3.553838 3.354689 3.278021 16.523162 16.517914 16.533240 16.542481 16.553934 16.522136 16.558144 16.548991 16.525302 16.530882 16.531023 16.538872 16.535937 16.568969 16.524631 34.716845 34.787693 34.785067 34.833950 34.931093 57.398527 57.405634 57.385909 57.393715 561.604135 561.752066 561.799229 561.917130 562.078295 2.446666293333D+03 PT358.300S Sun May 7 03:51:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl C C C C H H H 0.042469 0.016875 0.038594 0.119354 0.083790 -0.503716 -0.575309 0.353130 -0.490093 0.323737 0.295085 0.296083 0.00000 -10.04927 -10.01526 -10.01379 -9.98606 -9.23354 -9.23143 -9.21866 -9.19011 -9.18720 -7.06006 -7.05805 -7.04507 -7.04506 -7.04499 -7.04322 -7.04247 -7.03036 -7.03002 -7.01611 -7.01322 -7.00240 -7.00195 -6.99940 -6.99887 -0.88075 -0.83529 -0.80542 -0.79323 -0.77139 -0.71180 -0.67338 -0.59890 -0.52381 -0.49011 -0.46801 -0.43542 -0.42081 -0.41529 -0.38942 -0.38377 -0.35977 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0.00888 0.02030 -0.00340 0.01723 -0.01275 -0.01078 -0.03307 -0.03177 -0.09233 -0.02033 0.13438 -0.00872 -0.02907 0.04666 0.04409 0.05186 -0.08277 -0.09695 -0.05871 -0.01904 0.05277 0.00182 -0.08647 0.05500 -0.04260 -0.15077 0.01523 -0.02133 0.00144 -0.07551 0.10303 0.09014 0.04484 -0.10757 -0.03013 0.04728 0.04321 0.01941 -0.07373 -0.08881 0.19686 0.08961 -0.14372 0.20373 0.11883 0.00340 -0.08185 -0.06553 -1.16694 0.55314 0.65725 -0.00661 0.00547 0.00358 -0.00163 0.01425 0.00088 0.00996 -0.00870 0.01291 -0.00093 0.00913 0.01135 0.01064 -0.01865 0.01515 -0.00007 0.03957 0.00746 -0.01536 -0.00260 0.00805 0.01826 0.01651 -0.00607 0.00006 0.00724 0.00169 -0.00330 -0.00027 0.00138 0.00004 0.00004 0.00005 -0.00003 0.00001 0.00164 0.00097 -0.00021 0.00370 0.00117 0.00108 0.00141 -0.00071 0.00035 0.00028 0.00039 0.00040 -0.00034 -0.00004 0.00011 0.00006 0.00099 0.00092 -0.00022 -0.00043 0.00003 -0.00083 0.00006 0.00188 -0.02213 -0.00283 -0.00618 -0.00604 0.01298 0.01873 -0.01876 0.01393 0.00179 0.03991 -0.01578 0.06542 0.05824 0.00053 0.07003 -0.06777 0.06012 -0.01417 0.04610 -0.01352 -0.01838 0.00217 -0.00661 -0.09758 -0.05151 0.13347 -0.00759 0.06930 -0.03632 0.01443 -0.05831 -0.07915 -0.09046 -0.52582 -1.13978 0.24549 1.98788 0.13714 0.51490 -0.01723 0.94262 0.45225 -0.77800 -0.02682 -0.81703 -0.33347 0.47251 0.06880 -1.14248 -0.15624 -0.52556 -0.29252 0.11385 -0.19161 0.41788 -0.01246 0.14073 0.16188 0.42497 0.24095 -0.39434 0.03132 -0.15613 -0.40411 -0.08800 -0.27967 -0.10394 -0.32103 0.45856 -1.46047 -0.82126 -0.30806 0.52555 -0.29451 2.51657 -0.85527 -0.64521 0.62937 -0.00402 -0.02313 -0.02373 -0.10200 -0.02512 -0.07503 0.03297 -0.08116 -0.11077 -0.02282 -0.07416 -0.00942 0.08807 -0.02243 -0.15430 -0.05078 -0.12831 0.08157 -0.00962 -0.05291 -0.10235 -0.09477 0.12691 0.00336 -0.00731 -0.02547 0.01487 -0.00329 -0.01029 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74386 1.22400 0.97448 1.01195 1.08658 0.93082 1.80075 1.78736 1.79856 0.22784 0.22912 0.22821 0.89366 0.72089 0.86380 0.93748 0.66737 0.89922 0.74384 1.22402 0.97413 1.01229 1.08550 0.92587 1.80211 1.78513 1.79983 0.22770 0.22908 0.22793 0.91139 0.69494 0.88195 0.96407 0.62767 0.91680 0.74386 1.22398 0.97504 1.00979 1.09582 0.93237 1.80347 1.79620 1.78728 0.22685 0.22794 0.22856 0.93690 0.83872 0.72622 0.93691 0.83633 0.66144 0.74387 1.22396 0.97511 1.00990 1.10379 0.90585 1.78691 1.80220 1.79753 0.22824 0.22724 0.22740 0.72577 0.91765 0.86037 0.61629 0.92623 0.81589 0.74387 1.22396 0.97520 1.00964 1.10170 0.91684 1.80308 1.79658 1.78699 0.22678 0.22780 0.22849 0.93274 0.84478 0.72318 0.93141 0.83080 0.64152 1.17453 0.81395 0.73002 0.74971 0.87313 0.76967 0.89859 0.09722 0.18134 0.15078 1.17447 0.81410 0.73552 0.75679 0.91115 0.74754 0.92738 0.14922 0.10971 0.20460 1.17446 0.81410 0.75024 0.43575 0.91489 0.83738 0.78669 -0.18274 0.12122 -0.03797 1.17452 0.81403 0.73627 0.83327 0.85929 0.85788 0.78675 0.06921 0.20477 0.09869 0.50383 0.18073 0.50481 0.20000 0.50729 0.19778 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl C C C C H H H -0.025937 -0.034253 0.012309 0.105806 0.054630 -0.438937 -0.530488 0.385987 -0.434684 0.315445 0.295194 0.294928 0.00000 1.82226398e-01 6.01943099e-02 -1.98826564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4632 0.1530 -0.5054 0.7024 -83.5986 -91.7597 -87.2505 -0.7644 -0.6238 -4.1382 3.9377 -4.2234 0.2858 -0.7644 -0.6238 -4.1382 22.7685 -3.3217 -4.0960 -2.6848 -4.5625 1.1829 2.6451 0.9310 -2.3944 -5.5171 -1699.9051 -847.6008 -796.0331 -15.3810 -42.4748 -28.1071 -11.9222 -14.2064 -33.4256 -454.9007 -425.0950 -266.3353 -20.3368 -8.5833 -10.6420 0 -2453.8582803 6.976E-9 9.686E-5 2.9275593,-3.1400232,0.2124639,-0.5682796,-0.4637691,-3.0766771 C01 [X(C4H3Cl5)] 0.1822264 0.0601943 -0.1988266 @ 0.000060590 -0.000112834 -0.000061989 0.000010005 -0.000130408 -0.000032311 0.000008266 0.000027273 -0.000091529 -0.000030036 -0.000051732 0.000076095 -0.000028388 0.000003327 0.000002097 -0.000038348 0.000103630 -0.000059262 -0.000016803 0.000255945 0.000133766 0.000048003 -0.000147358 0.000259087 -0.000023650 0.000181805 -0.000209234 -0.000013742 0.000005784 0.000028718 0.000002298 -0.000078889 -0.000019805 0.000021805 -0.000056542 -0.000025633 225.3078 AuxInfo=1/0/N:7,6,8,9,2,1,3,4,5/E:(8,9)/CRV:3.3,4.3/rA:12ClClClClClCCC3C3HHH/rB:;;;;s1;s2s6;s3s6;s4s5s8;s6;s7;s7;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000040497 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H3Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 225.3078 0 1 AuxInfo=1/0/N:7,6,8,9,2,1,3,4,5/E:(8,9)/CRV:3.3,4.3/rA:12ClClClClClCCC3C3HHH/rB:;;;;s1;s2s6;s3s6;s4s5s8;s6;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25395.inp" -scrdir="/scratch/" chk=000040497-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040497 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 35 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000263 0.000092 0.016151 0.005598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.067010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.0429985141 136 288 136 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 0 225.3078 AuxInfo=1/0/N:7,6,8,9,2,1,3,4,5/E:(8,9)/CRV:3.3,4.3/rA:12ClClClClClCCC3C3HHH/rB:;;;;s1;s2s6;s3s6;s4s5s8;s6;s7;s7;/rC:;;;;;;;;;;;; 0.000000 4.495231 0.000000 3.560400 3.962010 0.000000 5.250337 5.390517 3.255178 0.000000 4.322337 4.625220 4.463047 3.009489 0.000000 1.933760 2.782225 2.803857 4.206455 3.185505 0.000000 2.747256 1.889697 3.192001 5.269745 4.477584 1.525985 0.000000 2.802288 3.300789 1.812857 2.789268 2.772738 1.494850 2.572069 0.000000 3.760514 4.077555 2.746661 1.785006 1.804924 2.535562 3.751250 1.360408 0.000000 2.438177 2.992024 3.766049 4.454746 2.630133 1.099133 2.181059 2.145495 2.671869 0.000000 3.012260 2.440440 2.762114 5.429878 5.203593 2.196343 1.097908 2.829024 4.142757 3.108885 0.000000 2.872739 2.435336 4.209520 6.239140 5.059357 2.174881 1.097814 3.504285 4.618847 2.497038 1.816431 0.000000 C4H3Cl5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 225.3078 AuxInfo=1/0/N:7,6,8,9,2,1,3,4,5/E:(8,9)/CRV:3.3,4.3/rA:12ClClClClClCCC3C3HHH/rB:;;;;s1;s2s6;s3s6;s4s5s8;s6;s7;s7;/rC:;;;;;;;;;;;; 0.7332055 0.4708409 0.4588678 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= 14389 LenC2= 2760 LenP2D= 8359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.66D-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= 131 131 131 131 131 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -2453.78179106945 -2453.78092909942 0.000861970026 -2453.72754693597 0.053382163456 -2453.84768256973 -0.120135633766 -2453.85668112585 -0.008998556119 -2453.85793514772 -0.001254021869 -2453.85799466382 -0.000059516098 -2453.85800284569 -0.000008181872 -2453.85827709530 -0.000274249610 -2453.85827724899 -0.000000153688 -2453.85827704427 0.000000204714 -2453.85827738853 -0.000000344256 -2453.85827741797 -0.000000029443 -2453.85827741810 -0.000000000130 -2453.85827741813 -0.000000000025 -2453.85827741808 0.000000000048 -2453.85827742 16 2.446666339231e+03 -7.599073166006e+03 1.810505550843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760104. IVT= 75910 IEndB= 75910 NGot= 402653184 MDV= 359178689 LenX= 359178689 LenY= 359159752 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44688177. 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= 1.94D+02 1.07D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.15D-14 2.56D-09 XBig12= 5.60D+01 2.12D+00. 36 vectors produced by pass 2 Test12= 1.15D-14 2.56D-09 XBig12= 3.68D-01 1.12D-01. 36 vectors produced by pass 3 Test12= 1.15D-14 2.56D-09 XBig12= 1.05D-03 3.48D-03. 35 vectors produced by pass 4 Test12= 1.15D-14 2.56D-09 XBig12= 7.10D-07 1.43D-04. 7 vectors produced by pass 5 Test12= 1.15D-14 2.56D-09 XBig12= 8.86D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 2.56D-09 XBig12= 3.15D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 189 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.854 -12.992 85.419 -0.510 1.929 88.954 175.768 -41.645 163.494 -5.847 8.733 168.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT253.100S Sun May 7 03:52:30 2017 -100.75488 -100.75277 -100.73990 -100.71180 -100.70871 -10.04927 -10.01526 -10.01379 -9.98606 -9.23354 -9.23143 -9.21865 -9.19011 -9.18720 -7.06006 -7.05805 -7.04507 -7.04505 -7.04499 -7.04322 -7.04247 -7.03035 -7.03001 -7.01611 -7.01322 -7.00239 -7.00195 -6.99940 -6.99887 -0.88075 -0.83529 -0.80542 -0.79323 -0.77139 -0.71180 -0.67338 -0.59890 -0.52381 -0.49011 -0.46801 -0.43542 -0.42081 -0.41529 -0.38942 -0.38377 -0.35977 -0.32973 -0.32459 -0.31359 -0.31286 -0.29067 -0.28382 -0.27742 -0.27359 -0.27048 -0.24729 -0.11109 -0.08715 -0.07440 -0.05765 -0.00697 0.02401 0.08445 0.10206 0.13803 0.16401 0.18591 0.20861 0.23710 0.26165 0.27250 0.28877 0.32672 0.33064 0.34623 0.36282 0.38821 0.40391 0.44331 0.47624 0.49728 0.56379 0.58845 0.60010 0.60644 0.62973 0.64085 0.65353 0.66875 0.68163 0.69615 0.70211 0.70507 0.73292 0.74654 0.77813 0.79360 0.83568 0.85609 0.92603 0.95275 1.01655 1.05607 1.08773 1.11997 1.17993 1.24663 5.81301 5.81936 5.83247 5.83867 5.85394 5.85836 5.87105 5.87642 5.88620 5.88694 5.89243 5.89610 5.90841 5.91068 5.93693 8.54741 8.63261 8.71146 8.76669 8.89008 22.25565 22.47561 22.56597 22.62347 217.40842 217.51543 217.59141 217.66023 217.80936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl C C C C H H H -0.025919 -0.034286 0.012328 0.105828 0.054656 -0.438880 -0.530488 0.385962 -0.434757 0.315433 0.295199 0.294924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl Cl Cl C C C C -0.025919 -0.034286 0.012328 0.105828 0.054656 -0.123447 0.059635 0.385962 -0.434757 0.00000 -1.75845373e-01 2.32382805e-02 -2.11969940e-01 1.01854119e+02 -1.29917219e+01 8.54188912e+01 -5.09653304e-01 1.92876238e+00 8.89544572e+01 -7.0011 -0.0033 -0.0007 0.0020 2.1796 8.8628 31.3610 55.5801 86.9300 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 31.3323 55.5745 86.9288 114.6711 144.1185 182.7805 218.0460 269.4512 273.3231 328.7184 359.5660 406.0707 524.2423 540.4698 646.7406 680.2375 726.8222 840.4077 908.6780 1033.5769 1141.3811 1158.1606 1193.4622 1268.3953 1338.2192 1446.7628 1609.7221 3086.2158 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