Gaussian 09 GINC-KIMIK2035 CBGUSER 000030117 EM64L-G09RevD.01 1-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 331.66679999999997 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s7s8s10;s11;s12;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14512.inp" -scrdir="/scratch/" chk=000030117.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 000030117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 35 35 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 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 5 6 7 8 9 9 10 11 12 9 9 10 10 11 11 12 12 10 11 12 13 14 1.8197 1.835 1.8349 1.8197 1.8088 1.7887 1.7887 1.8088 1.5994 1.5709 1.5711 1.0872 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 10 3 3 3 4 4 9 5 5 5 6 6 9 7 7 7 8 8 10 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 10 11 10 11 11 4 9 12 9 12 12 6 9 13 9 13 13 8 10 14 10 14 14 105.4221 111.3666 108.1848 107.9303 106.3148 116.905 105.4206 107.9414 106.3055 111.372 108.1839 116.9 106.2851 113.489 107.2815 115.0194 102.9747 110.9928 106.2919 115.0255 105.9352 113.4851 105.6515 109.7769 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 11 11 11 1 1 1 2 2 2 10 10 10 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 4 12 3 4 12 3 4 12 5 6 13 5 6 13 5 6 13 7 8 14 7 8 14 7 8 14 54.6388 169.906 -65.043 -60.6209 54.6464 179.6973 179.6904 -65.0423 60.0086 -176.4682 -53.768 62.6217 -63.6504 59.0498 175.4395 56.8963 179.5965 -64.0138 179.0399 56.3286 -61.6293 66.2288 -56.4825 -174.4404 -60.4094 176.8793 58.9214 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= 5886 NPrTT= 25450 LenC2= 4731 LenP2D= 13287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.00D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00606 0.00754 0.01525 0.04001 0.05042 0.05858 0.06533 0.06723 0.07067 0.07868 0.08708 0.13775 0.14626 0.15574 0.16125 0.17320 0.19522 0.22118 0.23065 0.23523 0.23851 0.24007 0.24575 0.24760 0.25077 0.25333 0.25678 0.26230 0.26500 0.27922 0.29075 0.32853 0.34786 0.35136 0.41100 0.67502 RFO step: Lambda=-8.15035818D-07. 1 2 0.00086171 0.00000030 0.00000039 0.00000026 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 3.60598 3.49558 3.57870 3.49763 3.49896 3.52582 3.54142 3.49555 3.01350 2.95196 2.94342 2.07003 2.07334 1.90297 1.82930 1.81378 1.90400 1.90542 2.09799 1.86282 1.86285 1.82775 1.94691 1.92637 2.02490 1.88254 1.99056 1.86556 1.93848 1.84947 1.93029 1.88047 1.96438 1.85849 1.96108 1.86761 1.92628 1.06816 3.09672 -0.96053 -0.96768 1.06088 -2.99637 3.09668 -1.15795 1.06799 3.14147 -1.01014 1.03829 -1.11321 1.01836 3.06680 1.10496 -3.04665 -0.99822 3.12976 1.00315 -1.07982 1.13090 -0.99571 -3.07868 -1.10516 3.05141 0.96844 -0.00003 -0.00004 -0.00008 0.00002 0.00010 -0.00014 -0.00004 0.00003 -0.00025 -0.00015 -0.00008 0.00000 -0.00010 -0.00004 0.00001 0.00004 0.00008 0.00002 -0.00011 0.00005 -0.00006 0.00010 -0.00001 0.00008 -0.00015 0.00012 -0.00006 0.00005 -0.00013 0.00008 -0.00003 0.00013 -0.00034 0.00007 0.00015 -0.00005 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00014 0.00012 0.00004 0.00000 -0.00003 -0.00010 0.00006 0.00003 -0.00004 0.00009 0.00008 -0.00014 -0.00020 -0.00004 0.00058 0.00018 0.00045 -0.00036 -0.00048 -0.00039 -0.00007 -0.00016 -0.00042 -0.00012 0.00015 0.00019 0.00000 0.00011 0.00028 -0.00020 -0.00019 0.00003 0.00014 -0.00005 0.00004 0.00022 0.00018 -0.00009 -0.00047 0.00007 0.00018 -0.00020 -0.00007 0.00016 -0.00038 0.00028 -0.00043 -0.00020 -0.00003 0.00002 0.00026 0.00043 -0.00026 -0.00003 0.00014 -0.00001 0.00013 -0.00046 -0.00041 -0.00027 -0.00086 -0.00004 0.00011 -0.00048 0.00108 0.00087 0.00105 0.00079 0.00058 0.00076 0.00067 0.00046 0.00064 -0.00009 -0.00027 -0.00014 0.00025 0.00030 -0.00109 -0.00032 -0.00050 -0.00032 0.00010 0.00029 0.00003 -0.00006 0.00026 0.00010 -0.00020 -0.00012 0.00004 -0.00004 0.00026 -0.00043 0.00020 -0.00033 0.00030 0.00003 0.00020 -0.00058 -0.00002 -0.00034 0.00094 -0.00008 0.00002 -0.00064 -0.00008 0.00025 0.00043 0.00005 -0.00054 -0.00066 -0.00051 -0.00084 -0.00096 -0.00081 -0.00074 -0.00086 -0.00072 0.00021 -0.00021 0.00069 0.00042 0.00000 0.00091 0.00026 -0.00016 0.00074 0.00018 0.00043 -0.00031 -0.00037 -0.00011 -0.00085 -0.00020 0.00005 -0.00069 -0.00001 -0.00019 -0.00027 0.00005 0.00027 -0.00051 -0.00014 -0.00005 -0.00068 -0.00038 -0.00009 -0.00004 -0.00022 -0.00016 -0.00002 -0.00004 0.00007 0.00005 0.00006 0.00054 -0.00063 0.00001 -0.00031 0.00044 -0.00003 0.00024 -0.00036 0.00016 -0.00043 0.00047 0.00000 0.00021 -0.00084 -0.00015 0.00042 0.00005 0.00033 -0.00098 -0.00086 -0.00054 -0.00081 -0.00070 -0.00038 -0.00101 -0.00090 -0.00057 0.00020 -0.00008 0.00024 0.00001 -0.00026 0.00005 0.00022 -0.00006 0.00026 0.00126 0.00130 0.00074 0.00042 0.00047 -0.00009 0.00047 0.00051 -0.00004 3.60597 3.49539 3.57842 3.49768 3.49923 3.52531 3.54129 3.49550 3.01282 2.95158 2.94332 2.06999 2.07312 1.90281 1.82928 1.81374 1.90407 1.90547 2.09806 1.86336 1.86222 1.82777 1.94660 1.92682 2.02487 1.88278 1.99021 1.86572 1.93805 1.84995 1.93028 1.88068 1.96354 1.85834 1.96149 1.86766 1.92661 1.06718 3.09586 -0.96107 -0.96849 1.06018 -2.99675 3.09567 -1.15884 1.06742 -3.14152 -1.01022 1.03853 -1.11320 1.01810 3.06685 1.10518 -3.04671 -0.99796 3.13102 1.00445 -1.07908 1.13132 -0.99524 -3.07877 -1.10469 3.05192 0.96839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000086 0.002991 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.948784e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 8 9 9 10 11 12 9 9 10 10 11 11 12 12 10 11 12 13 14 1.9082 1.8498 1.8938 1.8509 1.8516 1.8658 1.874 1.8498 1.5947 1.5621 1.5576 1.0954 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 2 2 10 3 3 3 4 4 9 5 5 5 6 6 9 7 7 7 8 8 10 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 10 11 10 11 11 4 9 12 9 12 12 6 9 13 9 13 13 8 10 14 10 14 14 109.0324 104.8112 103.9222 109.0909 109.1727 120.2061 106.7318 106.7334 104.7225 111.5495 110.3731 116.0182 107.8615 114.0509 106.8887 111.0668 105.9669 110.5973 107.7431 112.5507 106.4835 112.3614 107.0062 110.3677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 11 11 11 1 1 1 2 2 2 10 10 10 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 4 12 3 4 12 3 4 12 5 6 13 5 6 13 5 6 13 7 8 14 7 8 14 7 8 61.2009 177.4288 -55.0344 -55.444 60.784 -171.6793 177.4266 -66.3455 61.1913 -180.0072 -57.8768 59.4898 -63.7825 58.3478 175.7144 63.3095 -174.5602 -57.1936 179.3222 57.4762 -61.8694 64.796 -57.0499 -176.3955 -63.3212 174.8329 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.66679999999997 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s7s8s10;s11;s12;/rC:;;;;;;;;;;;;;; 0.000000 2.907666 0.000000 3.238921 3.248915 0.000000 4.467270 3.238873 2.907484 0.000000 4.432140 3.337773 5.032086 3.041889 0.000000 3.268994 3.297625 5.592797 5.038504 2.878482 0.000000 4.291392 5.072826 4.417962 3.426567 3.538575 4.786096 0.000000 5.024249 5.580495 3.239378 3.278988 5.380047 6.760609 2.878635 0.000000 1.819747 1.834963 2.780816 2.826747 2.829179 2.836186 3.418967 4.313434 0.000000 2.826737 2.780700 1.834867 1.819651 3.360858 4.312149 2.836453 2.829315 1.599421 0.000000 2.750164 2.730246 4.262482 3.416372 1.808759 1.788726 3.174754 5.032689 1.570884 2.701798 0.000000 3.416344 4.262586 2.730162 2.750231 4.037178 5.003670 1.788725 1.808791 2.701902 1.571094 3.330193 0.000000 2.966064 3.718249 4.638810 3.885773 2.371079 2.292344 2.527107 4.813350 2.207583 3.000095 1.087215 3.081379 0.000000 3.019827 4.605623 2.910725 3.726570 4.741805 5.117681 2.339040 2.352975 2.946204 2.197391 3.657165 1.094070 3.276196 0.000000 0.4972726 0.3078018 0.2699801 -100.73360 -100.72980 -100.72693 -10.08999 -10.08961 -10.06058 -10.05029 -9.23098 -9.22734 -9.21998 -9.21673 -9.21537 -9.21318 -9.21002 -9.20710 -7.05758 -7.05346 -7.04684 -7.04369 -7.04260 -7.04219 -7.04213 -7.04010 -7.03920 -7.03834 -7.03656 -7.03376 -7.03141 -7.03116 -7.02793 -7.02780 -7.02677 -7.02646 -7.02448 -7.02438 -7.02150 -7.02107 -7.01841 -7.01828 -0.92107 -0.88512 -0.85466 -0.83523 -0.79421 -0.78682 -0.77983 -0.77436 -0.70201 -0.66128 -0.60524 -0.55282 -0.51154 -0.48728 -0.48366 -0.46820 -0.44837 -0.43353 -0.42189 -0.41167 -0.40603 -0.34591 -0.33183 -0.32939 -0.32455 -0.31824 -0.31146 -0.30786 -0.30470 -0.29790 -0.29351 -0.29067 -0.28559 -0.28181 -0.27873 -0.27757 -0.25833 -0.10907 -0.10344 -0.07433 -0.06152 -0.05083 -0.03881 -0.01064 -0.00858 0.07224 0.08381 0.09401 0.11490 0.13592 0.23943 0.26017 0.27111 0.29009 0.30483 0.32001 0.32972 0.34187 0.35209 0.38182 0.41681 0.42827 0.44330 0.52508 0.53479 0.56019 0.56495 0.57815 0.58113 0.58860 0.59563 0.60035 0.60657 0.62359 0.63620 0.65696 0.66236 0.67601 0.69473 0.69738 0.72297 0.74369 0.74825 0.76300 0.80182 0.81609 0.82656 0.83779 0.84938 0.85854 0.89451 0.91437 0.94538 0.99960 1.03705 1.05783 1.07641 1.09272 1.18800 1.24332 5.78936 5.80112 5.81408 5.81773 5.82514 5.83704 5.84424 5.84940 5.85386 5.86179 5.86630 5.87189 5.87517 5.88025 5.88757 5.89302 5.89784 5.91071 5.91540 5.92329 5.93645 5.94909 5.97252 5.98074 8.44703 8.61076 8.63988 8.70873 8.75122 8.77012 8.77339 8.78302 22.34925 22.45307 22.51373 22.52421 217.30744 217.48883 217.51571 217.59711 217.64268 217.66373 217.66891 217.68206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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-0.01018 0.00819 0.00741 0.02602 -0.01250 0.01066 -0.00123 0.00197 0.00203 -0.00394 0.00790 0.00824 0.01474 -0.00401 -0.00319 -0.00696 -0.00545 0.00957 -0.00784 -0.01685 0.00299 0.05109 0.01615 0.02039 -0.02965 -0.00884 0.01930 -0.02397 -0.00207 0.01588 0.01539 0.00275 0.00276 0.00985 0.00271 0.00399 -0.00550 -0.00205 0.00098 0.00553 -0.00238 0.00001 0.00007 -0.00003 0.00009 0.00004 -0.00003 0.00000 0.00000 0.00016 -0.00025 0.00479 0.00066 0.00039 0.00186 -0.00080 0.00277 0.00114 -0.00092 -0.00002 -0.00011 0.00022 -0.00051 -0.00064 -0.00099 -0.00098 0.00045 -0.00036 -0.00004 -0.00074 0.00239 -0.00010 -0.00007 0.00033 0.00029 0.00155 -0.00058 0.00057 0.00224 0.00050 0.00019 -0.00029 -0.00004 0.00047 0.00025 -0.02503 -0.02301 -0.02692 -0.01387 0.00363 -0.01076 -0.00206 -0.00291 0.01005 0.00692 0.00417 -0.01023 -0.03493 -0.01348 -0.01229 -0.06067 -0.00793 0.01695 -0.01348 -0.00874 -0.00851 -0.03286 -0.06002 -0.07977 0.02959 0.15013 0.10524 0.06685 0.02903 -0.02165 0.08968 0.15452 -0.01676 -0.01120 0.00631 0.02935 0.02128 0.00233 0.02962 -0.03070 -0.04990 0.08029 0.13018 -0.06461 0.07397 0.31034 -1.07870 -0.48826 -1.20251 -1.45748 -0.87596 0.03485 1.14453 -1.24298 -1.24135 -0.00005 -0.61146 0.15583 -0.20669 0.29642 0.17340 -1.23208 -0.11546 0.15826 -0.03628 -0.28774 0.15435 -0.21712 0.03888 0.19033 -0.50859 -0.13735 0.39856 0.40414 0.34727 0.54576 0.44043 0.27851 -0.81702 0.73169 0.16475 0.02505 0.36600 -0.46967 -0.17610 0.46663 0.09985 -1.08561 0.21974 -1.35880 0.03180 -0.22587 0.91021 -1.22950 1.53606 0.09916 -0.01592 1.62145 -2.07486 0.28292 0.07044 -0.18988 -0.09648 0.00440 -0.02969 -0.08385 -0.09496 0.22521 -0.10720 -0.03359 -0.06266 -0.01558 -0.14598 0.00529 0.02769 -0.03638 0.07262 0.02126 0.03713 -0.03904 0.01656 -0.06496 0.09540 -0.06588 -0.10484 -0.02789 -0.02960 0.08371 0.14494 -0.13735 0.11324 -0.08519 -0.10263 -0.14802 0.08037 -0.12882 -0.02065 -0.00382 -0.00399 0.01662 0.03016 -0.00991 -0.03560 -0.00487 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 0.74387 1.22396 0.97498 1.01068 1.09503 0.91587 1.80298 1.79747 1.78654 0.22687 0.22753 0.22869 0.93135 0.85889 0.71687 0.91658 0.82545 0.56076 0.74387 1.22396 0.97497 1.01072 1.09413 0.91332 1.79842 1.79577 1.79283 0.22743 0.22788 0.22812 0.87177 0.83553 0.79778 0.82015 0.78046 0.68318 0.74387 1.22396 0.97501 1.01074 1.09482 0.91253 1.79982 1.78370 1.80340 0.22726 0.22916 0.22695 0.89012 0.67824 0.93568 0.84611 0.52259 0.92004 0.74387 1.22396 0.97508 1.01041 1.09624 0.91472 1.80339 1.80117 1.78253 0.22685 0.22708 0.22924 0.93671 0.90777 0.66397 0.90591 0.84954 0.52030 0.74386 1.22398 0.97466 1.01110 1.09389 0.91137 1.80367 1.79651 1.78727 0.22709 0.22781 0.22846 0.93703 0.84448 0.72827 0.93301 0.81900 0.59017 0.74386 1.22399 0.97466 1.01090 1.09339 0.90856 1.78198 1.80332 1.80233 0.22900 0.22695 0.22710 0.66000 0.93448 0.92108 0.48734 0.93311 0.90021 0.74386 1.22399 0.97466 1.01074 1.09479 0.90732 1.80156 1.78270 1.80346 0.22693 0.22879 0.22690 0.91265 0.67044 0.93673 0.89014 0.51225 0.93542 0.74386 1.22398 0.97468 1.01111 1.09504 0.90966 1.78132 1.80353 1.80239 0.22919 0.22693 0.22707 0.64984 0.93717 0.92228 0.49205 0.92756 0.90546 1.17473 0.81374 0.71061 0.81733 0.85181 0.82635 0.75376 0.11347 0.15430 0.13838 1.17473 0.81375 0.71012 0.81569 0.85207 0.78197 0.79731 0.11701 0.14098 0.14255 1.17449 0.81390 0.71601 0.87198 0.80449 0.87816 0.86580 0.13431 0.15586 0.21518 1.17450 0.81391 0.71759 0.86690 0.78158 0.79456 0.96918 0.10843 0.12021 0.26799 0.50509 0.12382 0.50350 0.12417 -0.6141 0.1810 -1.8237 1.9328 -129.8853 -126.1073 -121.8320 0.7596 0.6808 -0.2163 -3.9437 -0.1658 4.1095 0.7596 0.6808 -0.2163 -6.3236 -1.9459 -12.3954 -0.5600 -5.5887 -4.9399 -2.4379 0.3130 -4.2757 -3.7326 -2830.1763 -1430.4028 -930.7077 -1.2005 -6.8531 13.7236 -9.5399 10.0614 13.7873 -725.6275 -634.4635 -392.2711 -3.1470 0.8563 -2.9900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.66679999999997 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s7s8s10;s11;s12;/rC:;;;;;;;;;;;;;; 0.000000 3.060237 0.000000 3.220837 3.206711 0.000000 4.510252 3.372408 3.005033 0.000000 4.500877 3.442727 5.211438 3.259083 0.000000 3.206034 3.310367 5.559566 5.209332 3.004771 0.000000 4.098426 5.140984 4.504883 3.460995 3.735490 4.887184 0.000000 4.806837 5.603606 3.230142 3.339315 5.689149 6.841998 3.007742 0.000000 1.908201 1.849783 2.805053 2.852527 2.868111 2.831366 3.417209 4.316213 0.000000 2.782084 2.809672 1.893764 1.850866 3.520386 4.349673 2.859541 2.835487 1.594674 0.000000 2.741497 2.785650 4.308578 3.505330 1.851573 1.865782 3.214355 5.122011 1.562109 2.736737 0.000000 3.170505 4.262426 2.740746 2.803396 4.264195 5.027438 1.874041 1.849766 2.673608 1.557588 3.368631 0.000000 2.888800 3.768954 4.671386 3.906525 2.409711 2.409460 2.502468 4.860038 2.200926 2.996779 1.095413 3.083348 0.000000 2.670784 4.542812 2.914810 3.782420 4.905342 5.031645 2.425408 2.410924 2.899214 2.195316 3.642950 1.097163 3.253042 0.000000 0.4823596 0.2956304 0.2657659 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= 180 180 180 180 180 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 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= 5886 NPrTT= 25450 LenC2= 4701 LenP2D= 13194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.15D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3833.07447512623 -3833.08728821540 -0.012813089178 -3832.97295522973 0.114332985673 -3833.15682113641 -0.183865906675 -3833.15673373865 0.000087397761 -3833.15748209353 -0.000748354883 -3833.15748777258 -0.000005679056 -3833.15748891675 -0.000001144162 -3833.15780649020 -0.000317573452 -3833.15780690835 -0.000000418151 -3833.15780679736 0.000000110993 -3833.15780694934 -0.000000151980 -3833.15780695069 -0.000000001352 -3833.15780695094 -0.000000000256 -3833.15780695101 -0.000000000065 -3833.15780695096 0.000000000045 -3833.15780695 16 3.822790311464e+03 -1.284380862470e+04 3.316477636217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326667. IVT= 126866 IEndB= 126866 NGot= 939524096 MDV= 781572970 LenX= 781572970 LenY= 781537185 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41597405e-01 7.12201776e-02 -7.17501096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 17 17 17 17 6 6 6 6 1 1 -0.006380213 -0.001371069 -0.021676719 0.005269543 -0.010477319 0.014618459 -0.005234210 -0.017159928 -0.005991036 -0.005294436 0.004569469 0.016993640 0.000753465 0.014799212 0.015985683 0.029547669 -0.013730077 -0.011100077 0.014207299 0.030171554 -0.001623035 -0.020041854 -0.006987944 0.007674903 0.004393618 0.015201717 0.018654063 -0.000215686 0.010852976 -0.010106922 -0.018239067 0.001145401 -0.009169628 0.007979465 -0.023841580 -0.009862454 -0.009253723 0.001979841 -0.002546191 0.002508131 -0.005152252 -0.001850685 0.030171554 0.012855754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3833.17523841506 -3833.17531310671 -0.000074691653 -3833.17531210318 0.000001003530 -3833.17531472847 -0.000002625287 -3833.17533036585 -0.000015637376 -3833.17533036987 -0.000000004020 -3833.17532989399 0.000000475871 -3833.17533089405 -0.000001000057 -3833.17533090947 -0.000000015419 -3833.17533090976 -0.000000000291 -3833.17533090982 -0.000000000055 -3833.17533090982 -0.000000000006 -3833.17533091 12 3.822110202915e+03 -1.278270049365e+04 3.286337823459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326667. IVT= 126866 IEndB= 126866 NGot= 939524096 MDV= 781572970 LenX= 781572970 LenY= 781537185 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 0.74388 1.22395 0.97506 1.01096 1.09492 0.91900 1.80335 1.79939 1.78359 0.22707 0.22765 0.22941 0.93322 0.87988 0.67333 0.93723 0.88200 0.55720 0.74388 1.22395 0.97514 1.01055 1.09862 0.91583 1.79899 1.79428 1.79314 0.22734 0.22797 0.22804 0.87938 0.81647 0.80206 0.83050 0.75743 0.71096 0.74388 1.22395 0.97512 1.01091 1.09658 0.91293 1.80059 1.78235 1.80330 0.22741 0.22960 0.22710 0.89750 0.65682 0.93278 0.87425 0.53085 0.92886 0.74388 1.22395 0.97519 1.01044 1.09899 0.91698 1.80310 1.80052 1.78279 0.22689 0.22721 0.22924 0.93260 0.89859 0.66634 0.91369 0.85217 0.54482 0.74387 1.22397 0.97478 1.01119 1.09641 0.91421 1.80303 1.79641 1.78719 0.22715 0.22793 0.22861 0.92867 0.84165 0.72499 0.93418 0.82877 0.61597 0.74387 1.22397 0.97482 1.01119 1.09489 0.91402 1.78268 1.80267 1.80122 0.22929 0.22722 0.22742 0.66429 0.92378 0.90442 0.55149 0.92983 0.89596 0.74387 1.22397 0.97486 1.01099 1.09528 0.91582 1.80120 1.78196 1.80345 0.22719 0.22927 0.22714 0.90544 0.65537 0.93367 0.90686 0.54682 0.95288 0.74387 1.22397 0.97483 1.01112 1.09719 0.91294 1.78049 1.80330 1.80276 0.22940 0.22704 0.22713 0.63711 0.93314 0.92589 0.50373 0.92841 0.92400 1.17484 0.81371 0.71875 0.79995 0.84872 0.81246 0.72517 0.06359 0.12601 0.17256 1.17481 0.81373 0.71401 0.82164 0.84789 0.75821 0.79033 0.09409 0.16261 0.13339 1.17463 0.81387 0.71950 0.88232 0.78067 0.86627 0.83859 0.14467 0.13496 0.19593 1.17464 0.81388 0.72203 0.86817 0.76224 0.75747 0.96290 0.11002 0.12794 0.23262 0.49905 0.14432 0.49846 0.13620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl Cl Cl C C C C H H 0.098919 0.165491 0.145204 0.152607 0.091026 0.096970 0.063966 0.113675 -0.255772 -0.310715 -0.551417 -0.531919 0.356631 0.365334 0.00000 -2.42640399e-01 6.59815074e-02 -5.48357178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6167 0.1677 -1.3938 1.5333 -130.2289 -125.9967 -122.1559 0.7710 0.9869 -0.3755 -4.1017 0.1305 3.9712 0.7710 0.9869 -0.3755 -6.0239 -1.4544 -7.7738 1.3872 -7.2184 -2.6664 -1.9098 0.4931 -1.3204 -4.6147 -2899.7479 -1418.2020 -999.8449 -30.0918 -21.8177 -10.6324 -12.8916 -2.4682 15.1304 -737.0400 -658.5126 -404.3543 -1.8746 0.1018 -9.7001 0 -3833.1753309 7.458E-9 6.778E-5 -3.0495117,0.0970162,2.9524955,0.5732294,0.7337509,-0.279175 C01 [X(C4H2Cl8)] -0.2426404 0.0659815 -0.5483572 @ 0.000010401 -0.000022484 0.000046933 0.000001647 0.000031271 -0.000032324 0.000115327 0.000041428 -0.000084513 0.000041620 0.000028946 0.000013392 -0.000042189 0.000036327 0.000105503 -0.000148661 -0.000035876 0.000045683 0.000130641 -0.000076456 0.000026002 -0.000038593 0.000006446 -0.000038144 -0.000102271 0.000064556 0.000089921 0.000042065 0.000062735 -0.000012368 0.000092044 -0.000052441 -0.000146740 -0.000038714 -0.000114274 -0.000099415 -0.000047690 -0.000023487 0.000015317 -0.000015627 0.000053311 0.000070755 331.66679999999997 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s7s8s10;s11;s12;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000030117 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H2Cl8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 331.66679999999997 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s7s8s10;s11;s12;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15066.inp" -scrdir="/scratch/" chk=000030117-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 000030117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 35 35 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 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| 0.000145 0.000066 0.005280 0.002151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.189698e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1841.0770783950 188 392 188 81 81 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 0 331.66679999999997 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s7s8s10;s11;s12;/rC:;;;;;;;;;;;;;; 0.000000 3.060237 0.000000 3.220836 3.206711 0.000000 4.510252 3.372408 3.005034 0.000000 4.500877 3.442727 5.211439 3.259083 0.000000 3.206034 3.310367 5.559566 5.209331 3.004770 0.000000 4.098427 5.140984 4.504884 3.460995 3.735490 4.887184 0.000000 4.806836 5.603606 3.230142 3.339316 5.689150 6.841998 3.007742 0.000000 1.908201 1.849783 2.805054 2.852527 2.868111 2.831366 3.417210 4.316214 0.000000 2.782084 2.809672 1.893765 1.850866 3.520386 4.349672 2.859541 2.835487 1.594675 0.000000 2.741497 2.785649 4.308578 3.505329 1.851573 1.865782 3.214356 5.122011 1.562109 2.736737 0.000000 3.170505 4.262426 2.740746 2.803397 4.264195 5.027438 1.874041 1.849766 2.673608 1.557588 3.368631 0.000000 2.888800 3.768954 4.671387 3.906525 2.409712 2.409459 2.502469 4.860039 2.200926 2.996779 1.095413 3.083349 0.000000 2.670783 4.542812 2.914811 3.782421 4.905342 5.031645 2.425408 2.410925 2.899214 2.195316 3.642949 1.097163 3.253042 0.000000 C4H2Cl8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.66679999999997 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)/rA:14ClClClClClClClClCCCCHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s7s8s10;s11;s12;/rC:;;;;;;;;;;;;;; 0.4823595 0.2956304 0.2657659 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= 5886 NPrTT= 25450 LenC2= 4701 LenP2D= 13194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.15D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3833.08940581246 -3833.09469246893 -0.005286656471 -3832.94827677643 0.146415692502 -3833.17322602819 -0.224949251762 -3833.17422008571 -0.000994057520 -3833.17504819501 -0.000828109304 -3833.17522427495 -0.000176079938 -3833.17522625045 -0.000001975496 -3833.17534382329 -0.000117572846 -3833.17534422123 -0.000000397938 -3833.17534405631 0.000000164924 -3833.17534428311 -0.000000226799 -3833.17534428501 -0.000000001899 -3833.17534428530 -0.000000000297 -3833.17534428537 -0.000000000069 -3833.17534428530 0.000000000071 -3833.17534429 16 3.822110083561e+03 -1.278270043869e+04 3.286337932447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326963. IVT= 127162 IEndB= 127162 NGot= 939524096 MDV= 781572674 LenX= 781572674 LenY= 781536889 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= 17766 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161204547. 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= 17766 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= 1.93D-14 2.22D-09 XBig12= 1.89D+02 3.85D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.93D-14 2.22D-09 XBig12= 3.59D+01 6.29D-01. 42 vectors produced by pass 2 Test12= 1.93D-14 2.22D-09 XBig12= 4.88D-01 9.29D-02. 42 vectors produced by pass 3 Test12= 1.93D-14 2.22D-09 XBig12= 1.77D-03 3.51D-03. 42 vectors produced by pass 4 Test12= 1.93D-14 2.22D-09 XBig12= 2.46D-06 1.60D-04. 17 vectors produced by pass 5 Test12= 1.93D-14 2.22D-09 XBig12= 1.14D-09 3.40D-06. 3 vectors produced by pass 6 Test12= 1.93D-14 2.22D-09 XBig12= 1.69D-13 5.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 230 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.437 3.281 117.680 4.878 -8.956 111.010 204.070 9.835 231.383 13.853 -34.663 230.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT587.100S Mon May 1 22:11:26 2017 -100.74698 -100.74667 -100.74312 -100.74264 -100.73967 -100.73865 -100.73257 -100.72944 -10.09702 -10.09651 -10.06765 -10.05953 -9.22560 -9.22542 -9.22190 -9.22130 -9.21826 -9.21729 -9.21135 -9.20808 -7.05219 -7.05172 -7.04900 -7.04840 -7.04538 -7.04431 -7.03814 -7.03764 -7.03761 -7.03692 -7.03666 -7.03500 -7.03333 -7.03305 -7.03291 -7.03231 -7.02983 -7.02949 -7.02884 -7.02846 -7.02299 -7.02261 -7.01967 -7.01938 -0.90866 -0.86695 -0.83490 -0.81728 -0.78960 -0.78507 -0.77560 -0.76911 -0.70669 -0.67046 -0.60989 -0.55056 -0.50904 -0.48180 -0.47845 -0.45908 -0.44374 -0.42875 -0.41557 -0.40386 -0.39815 -0.34070 -0.32959 -0.32580 -0.32241 -0.31959 -0.31078 -0.30767 -0.30512 -0.29931 -0.29352 -0.29234 -0.28816 -0.28695 -0.28329 -0.27809 -0.26739 -0.13247 -0.12059 -0.10251 -0.08451 -0.06988 -0.05558 -0.03452 -0.02721 0.07446 0.07898 0.08804 0.11800 0.13738 0.25024 0.26425 0.27264 0.28454 0.30141 0.31443 0.32663 0.33421 0.34653 0.37606 0.41614 0.42316 0.43947 0.52358 0.53563 0.56182 0.56600 0.56964 0.57949 0.58427 0.59670 0.60304 0.60789 0.62473 0.63466 0.65781 0.67417 0.67821 0.68999 0.69561 0.72295 0.73394 0.73629 0.74578 0.79152 0.81261 0.81564 0.83093 0.85112 0.86218 0.89416 0.91199 0.92392 0.98791 1.02259 1.02872 1.06807 1.09757 1.15703 1.23510 5.79088 5.79924 5.80349 5.81074 5.81712 5.83623 5.84117 5.84803 5.85234 5.86408 5.86843 5.86982 5.87613 5.88583 5.89288 5.89364 5.89716 5.90403 5.90835 5.91626 5.93272 5.93833 5.97182 5.97667 8.44456 8.58400 8.63360 8.68326 8.71972 8.73504 8.74360 8.76978 22.33489 22.43625 22.50566 22.51701 217.30266 217.45319 217.50607 217.56490 217.60318 217.62172 217.63219 217.65794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl Cl Cl C C C C H H 0.098932 0.165496 0.145230 0.152663 0.091049 0.096970 0.063970 0.113689 -0.255831 -0.310813 -0.551401 -0.531915 0.356617 0.365342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl Cl Cl Cl C C C C 0.098932 0.165496 0.145230 0.152663 0.091049 0.096970 0.063970 0.113689 -0.255831 -0.310813 -0.194784 -0.166573 0.00000 2.43132747e-01 -4.85374667e-02 -5.49939317e-01 1.27436766e+02 3.28096389e+00 1.17680292e+02 4.87781374e+00 -8.95636773e+00 1.11009974e+02 -6.8157 -0.0033 -0.0023 -0.0015 3.1994 4.9935 45.7538 52.7289 87.8424 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 45.7347 52.7256 87.8379 116.1340 141.7612 158.6634 172.0072 190.5714 199.0057 211.5615 213.5922 222.5214 248.2185 258.6867 303.0982 315.5358 327.6045 339.1116 534.6350 546.5468 610.0028 650.4721 670.1476 699.7555 724.3082 768.3483 793.5138 912.4955 1019.4987 1035.6598 1178.0298 1188.1329 1243.5984 1260.3143 3142.6057 3150.8291 22.9888 26.7469 30.6475 28.4250 30.6564 29.8105 30.1387 26.5755 30.2648 29.6919 29.3351 33.9862 26.1788 25.7408 21.8453 22.0006 29.2110 28.5134 9.2636 8.9064 10.7683 10.5532 11.8644 9.3843 7.5865 8.9524 6.3043 10.4154 10.6077 8.3260 1.0720 1.0749 1.1589 1.1425 1.0872 1.0869 0.0283 0.0438 0.1393 0.2259 0.3630 0.4422 0.5254 0.5687 0.7062 0.7830 0.7885 0.9915 0.9503 1.0149 1.1824 1.2906 1.8471 1.9319 1.5601 1.5675 2.3608 2.6308 3.1393 2.7074 2.3450 3.1139 2.3388 5.1096 6.4960 5.2617 0.8765 0.8940 1.0559 1.0692 6.3259 6.3574 0.2440 0.0768 0.2994 0.3825 0.3857 0.5239 0.8645 0.5956 0.0486 0.0410 0.2656 0.0139 0.1236 0.4903 1.6458 2.5903 0.9419 1.5166 44.3035 43.8939 80.7370 81.8312 128.7125 27.9743 12.0720 30.7109 28.4893 19.0419 7.3539 3.7790 7.9394 3.7397 1.2390 6.9770 1.1306 7.6100 17 17 17 17 17 17 17 17 6 6 6 6 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