Gaussian 09 GINC-KIMIK2155 CBGUSER 000110603 EM64L-G09RevD.01 9-Aug-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 195.00169999999991 0 1 AuxInfo=1/0/N:6,7,8,9,12,5,11,10,4,2,1,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s1s9;s2s8;s10s11;s6;s6;s6;s7;s7;s7;s8;s9;s3;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3416.inp" -scrdir="/scratch/" chk=000110603.chk nprocshared=12 mem=21GB #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 000110603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 10 11 4 21 5 6 7 8 9 13 14 15 16 17 18 11 19 10 20 12 12 22 1.7211 1.721 1.4463 0.9725 1.4914 1.5502 1.5453 1.3948 1.3949 1.0968 1.0946 1.0965 1.0962 1.0954 1.0966 1.3949 1.0856 1.3948 1.0875 1.3947 1.3949 1.0879 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 3 3 3 5 5 6 4 4 8 4 4 4 13 13 14 4 4 4 16 16 17 5 5 11 5 5 10 1 1 9 2 2 8 10 10 11 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 5 6 7 6 7 7 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 11 19 19 10 20 20 9 12 12 8 12 12 11 22 22 108.2371 110.4705 104.7621 106.6916 114.8949 110.7772 108.783 120.0195 119.9871 119.9933 110.7886 112.5692 110.7843 107.3746 106.3514 108.7173 111.0836 111.5692 110.9254 108.46 106.433 108.1764 120.0009 121.4375 118.554 120.0058 120.6323 119.358 119.9787 120.0219 119.9994 119.9846 120.0188 119.9966 120.004 119.9981 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 21 21 21 3 3 6 6 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 4 4 9 9 4 4 8 8 5 5 19 19 5 5 20 20 1 1 9 9 2 2 8 8 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 5 6 7 8 9 8 9 8 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 11 19 11 19 10 20 10 20 2 12 2 12 1 12 1 12 11 22 11 22 10 22 10 22 174.4841 -61.2501 54.0041 148.2398 -31.8449 30.0052 -150.0794 -93.7559 86.1594 49.9698 170.2143 -67.8171 171.369 -68.3865 53.5821 -63.8179 56.4266 178.3952 -57.8781 -179.0307 60.2873 -178.1612 60.6862 -59.9958 54.6389 -66.5137 172.8044 179.9296 0.9526 0.0142 -178.9627 -179.9296 -0.6573 -0.0142 179.2581 -179.9913 -0.0095 -0.9851 178.9967 179.9952 0.0095 0.7136 -179.2721 -179.9905 0.0104 -0.0048 179.9961 179.9866 -0.0143 0.0048 -179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4610 LenP2D= 15433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.79D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00255 0.00316 0.00876 0.01903 0.02077 0.02150 0.02158 0.02158 0.02162 0.02163 0.02173 0.02371 0.04942 0.05345 0.05403 0.05545 0.05570 0.06654 0.07666 0.14304 0.15736 0.15957 0.15987 0.16003 0.16007 0.16061 0.16100 0.16170 0.16245 0.16407 0.17708 0.19205 0.23457 0.23588 0.24970 0.25014 0.26775 0.27828 0.28173 0.29149 0.33323 0.33470 0.34038 0.34066 0.34112 0.34216 0.34315 0.34470 0.35129 0.35292 0.35592 0.39631 0.42379 0.42698 0.45750 0.46443 0.46564 0.50160 0.53065 RFO step: Lambda=-1.75175497D-08. 1 2 0.00067842 0.00000019 0.00000029 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.44725 3.44882 2.80293 1.87111 2.90477 2.92806 2.92790 2.68091 2.67495 2.09175 2.08682 2.08471 2.09209 2.08661 2.08477 2.65602 2.06720 2.65776 2.06152 2.66056 2.66134 2.06380 1.89168 1.84282 1.90114 1.90016 1.93385 1.93404 1.94826 2.08950 2.10493 2.08875 1.92544 1.94969 1.91909 1.87972 1.89649 1.89207 1.92533 1.95037 1.91906 1.87923 1.89644 1.89204 2.07935 2.11705 2.08679 2.07606 2.08167 2.12546 2.07504 2.06219 2.14595 2.07434 2.06700 2.14185 2.03442 2.12527 2.12350 3.13157 -1.07399 1.05421 3.13601 -0.00565 1.08022 -2.06144 -1.09245 2.04907 1.11614 -3.07682 -0.97531 3.13599 -1.05697 1.04453 -0.98263 1.10760 -3.07409 -1.11294 3.08026 0.97836 -3.13233 1.06088 -1.04102 0.98640 -1.10358 3.07771 3.14086 -0.00052 -0.00066 3.14115 -3.14149 0.00057 0.00003 -3.14110 -3.14058 0.00080 0.00080 -3.14100 -3.14107 0.00051 0.00005 -3.14156 3.14120 -0.00034 -0.00038 3.14126 3.14110 -0.00054 -0.00028 3.14126 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00005 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00007 0.00010 -0.00007 0.00007 -0.00009 0.00006 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00002 0.00004 0.00006 -0.00007 0.00003 0.00001 -0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00019 0.00029 0.00034 -0.00067 -0.00089 -0.00070 -0.00092 -0.00082 -0.00104 -0.00061 -0.00062 -0.00065 -0.00061 -0.00062 -0.00065 -0.00058 -0.00059 -0.00062 -0.00042 -0.00052 -0.00044 -0.00028 -0.00038 -0.00029 -0.00041 -0.00051 -0.00043 -0.00017 -0.00019 0.00004 0.00002 0.00013 0.00024 -0.00009 0.00003 0.00001 0.00006 0.00003 0.00008 0.00006 0.00004 -0.00006 -0.00008 0.00004 -0.00007 0.00006 -0.00005 -0.00006 0.00005 -0.00010 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00003 0.00000 0.00006 -0.00009 -0.00002 0.00000 0.00005 -0.00004 0.00009 -0.00003 0.00001 0.00002 0.00000 0.00006 0.00000 -0.00004 -0.00001 -0.00001 0.00005 0.00002 -0.00012 0.00005 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00111 0.00111 0.00121 0.00010 0.00004 0.00016 0.00010 0.00003 -0.00003 0.00033 0.00032 0.00035 0.00024 0.00022 0.00025 0.00029 0.00027 0.00030 0.00042 0.00031 0.00038 0.00055 0.00045 0.00052 0.00045 0.00034 0.00041 -0.00007 -0.00003 -0.00001 0.00003 0.00009 0.00011 0.00003 0.00005 0.00002 -0.00007 -0.00002 -0.00011 0.00001 0.00003 -0.00001 0.00001 -0.00009 0.00000 -0.00011 -0.00001 0.00004 -0.00006 0.00013 0.00003 -0.00010 -0.00010 -0.00006 0.00000 0.00000 -0.00005 0.00003 0.00005 -0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00004 0.00004 0.00001 0.00007 -0.00015 -0.00001 -0.00006 0.00015 -0.00011 0.00017 -0.00012 0.00007 0.00005 -0.00001 0.00007 -0.00002 -0.00005 0.00004 -0.00003 0.00009 0.00008 -0.00020 0.00008 0.00001 -0.00005 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00005 -0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00005 0.00005 -0.00003 -0.00002 0.00130 0.00139 0.00155 -0.00057 -0.00084 -0.00055 -0.00082 -0.00079 -0.00106 -0.00027 -0.00030 -0.00030 -0.00037 -0.00040 -0.00040 -0.00029 -0.00031 -0.00032 -0.00001 -0.00021 -0.00006 0.00027 0.00007 0.00022 0.00004 -0.00016 -0.00001 -0.00024 -0.00023 0.00003 0.00005 0.00022 0.00035 -0.00006 0.00008 0.00003 -0.00001 0.00002 -0.00003 0.00007 0.00007 -0.00007 -0.00007 -0.00005 -0.00007 -0.00005 -0.00007 -0.00002 -0.00001 0.00002 0.00004 3.44715 3.44872 2.80287 1.87111 2.90478 2.92801 2.92793 2.68097 2.67484 2.09175 2.08681 2.08471 2.09208 2.08661 2.08478 2.65601 2.06720 2.65779 2.06154 2.66053 2.66138 2.06380 1.89174 1.84267 1.90113 1.90010 1.93400 1.93393 1.94843 2.08939 2.10500 2.08879 1.92544 1.94976 1.91907 1.87967 1.89653 1.89204 1.92542 1.95045 1.91886 1.87930 1.89645 1.89199 2.07934 2.11707 2.08678 2.07605 2.08163 2.12551 2.07503 2.06222 2.14593 2.07437 2.06701 2.14180 2.03446 2.12524 2.12348 3.13287 -1.07259 1.05576 3.13545 -0.00649 1.07968 -2.06226 -1.09323 2.04801 1.11587 -3.07711 -0.97561 3.13562 -1.05737 1.04413 -0.98292 1.10728 -3.07440 -1.11295 3.08005 0.97830 -3.13205 1.06095 -1.04080 0.98645 -1.10374 3.07769 3.14062 -0.00075 -0.00063 3.14119 -3.14127 0.00092 -0.00003 -3.14102 -3.14055 0.00079 0.00082 -3.14103 -3.14100 0.00058 -0.00003 3.14156 3.14115 -0.00041 -0.00043 3.14119 3.14108 -0.00055 -0.00026 3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.003025 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.019116e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 10 11 4 21 5 6 7 8 9 13 14 15 16 17 18 11 19 10 20 12 12 22 1.8242 1.825 1.4832 0.9902 1.5371 1.5495 1.5494 1.4187 1.4155 1.1069 1.1043 1.1032 1.1071 1.1042 1.1032 1.4055 1.0939 1.4064 1.0909 1.4079 1.4083 1.0921 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 3 3 3 5 5 6 4 4 8 4 4 4 13 13 14 4 4 4 16 16 17 5 5 11 5 5 10 1 1 9 2 2 8 10 10 11 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 5 6 7 6 7 7 8 9 9 13 14 15 14 15 15 16 17 18 17 18 18 11 19 19 10 20 20 9 12 12 8 12 12 11 22 22 108.3852 105.5856 108.9276 108.8714 110.8014 110.8126 111.6272 119.7198 120.6037 119.6764 110.3197 111.7088 109.9556 107.6999 108.6611 108.4074 110.3134 111.748 109.9538 107.6719 108.6581 108.4061 119.138 121.298 119.5641 118.9494 119.2707 121.78 118.8911 118.1549 122.954 118.8508 118.4304 122.7188 116.5634 121.7692 121.6674 -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|-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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 21 21 21 3 3 6 6 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 4 4 9 9 4 4 8 8 5 5 19 19 5 5 20 20 1 1 9 9 2 2 8 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 5 6 7 8 9 8 9 8 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 11 19 11 19 10 20 10 20 2 12 2 12 1 12 1 12 11 22 11 22 10 22 10 179.4257 -61.5349 60.4018 179.6803 -0.3238 61.8923 -118.1118 -62.5926 117.4033 63.9503 -176.2887 -55.8813 179.6791 -60.5599 59.8474 -56.3005 63.4606 -176.1321 -63.7669 176.486 56.0558 -179.469 60.7838 -59.6463 56.5168 -63.2303 176.3396 179.9581 -0.0297 -0.0378 179.9744 -179.994 0.0324 0.0019 -179.9717 -179.9419 0.046 0.0461 -179.966 -179.9703 0.029 0.0026 180.0019 179.9774 -0.0198 -0.0219 179.9809 179.9717 -0.0312 -0.0163 -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|-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 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:6,7,8,9,12,5,11,10,4,2,1,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s1s9;s2s8;s10s11;s6;s6;s6;s7;s7;s7;s8;s9;s3;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397442 0.000000 5.234681 6.311878 0.000000 5.198868 5.199366 1.446291 0.000000 4.000008 3.999971 2.413464 1.491415 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5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22405 0.97440 1.00977 1.08896 0.92281 1.79852 1.78808 1.80234 0.22716 0.22790 0.22754 0.87534 0.74366 0.91622 0.84130 0.62855 0.96085 0.74381 1.22405 0.97441 1.00973 1.08849 0.92405 1.79864 1.78794 1.80239 0.22717 0.22792 0.22754 0.87661 0.74166 0.91690 0.84468 0.62782 0.96178 1.13228 0.85951 0.93920 0.92002 1.03154 1.15966 1.27250 0.24537 0.40978 0.48758 1.17443 0.81389 0.74680 0.48815 0.89244 0.78301 0.85259 0.12608 0.01054 0.00759 1.17433 0.81386 0.76044 0.36147 0.91428 0.93153 0.77468 -0.20591 -0.28456 0.21051 1.17424 0.81422 0.72773 0.69422 0.90698 0.89178 0.92124 0.21265 0.15762 0.22839 1.17424 0.81423 0.72878 0.68403 0.91090 0.93769 0.87170 0.19643 0.26915 0.13056 1.17429 0.81394 0.74636 0.53546 0.91181 0.94857 0.79313 0.00524 0.20755 0.23370 1.17430 0.81395 0.74811 0.53978 0.91142 0.95760 0.77810 0.02780 0.22380 0.21307 1.17435 0.81394 0.75088 0.61289 0.93145 0.84001 0.83275 -0.01609 -0.06707 0.25708 1.17435 0.81392 0.74948 0.62505 0.93078 0.83875 0.83580 0.00130 -0.06674 0.25460 1.17431 0.81401 0.74849 0.51639 0.95275 0.89478 0.79748 0.17523 -0.07329 0.21455 0.51444 0.27683 0.51590 0.27804 0.51110 0.23579 0.51509 0.27895 0.51329 0.25914 0.51204 0.23841 0.51681 0.22797 0.51071 0.19418 0.49744 0.15978 0.51192 0.21486 -3.1626 -1.0812 -1.0617 3.5069 -74.4741 -88.6605 -87.6090 1.2784 1.5946 -1.5670 9.1071 -5.0793 -4.0278 1.2784 1.5946 -1.5670 -114.1636 4.3846 2.8835 -35.7579 7.1151 2.3996 -24.4939 0.0720 -1.4914 2.3677 -2098.2413 -1527.6675 -250.7725 -56.0130 -28.1524 -9.7054 4.0415 -6.9980 0.6418 -663.4279 -443.1114 -302.4783 0.7963 1.3424 -1.1863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:6,7,8,9,12,5,11,10,4,2,1,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s1s9;s2s8;s10s11;s6;s6;s6;s7;s7;s7;s8;s9;s3;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556293 0.000000 5.160935 6.508402 0.000000 5.350761 5.340140 1.483248 0.000000 4.108564 4.112703 2.405820 1.537138 0.000000 6.311421 5.665001 2.468164 1.549463 2.540725 0.000000 6.304923 5.671846 2.467229 1.549377 2.540824 2.563404 0.000000 4.622883 2.789569 3.747513 2.556882 1.418677 3.118107 3.124463 0.000000 2.790143 4.628896 2.664622 2.565532 1.415525 3.623616 3.618374 2.450480 0.000000 1.824208 4.080844 4.069885 3.848271 2.430845 4.780155 4.776323 2.798676 1.406425 0.000000 4.077572 1.825038 4.833341 3.843900 2.435133 4.419163 4.423159 1.405508 2.803868 2.395608 0.000000 2.780954 2.785941 5.009217 4.395117 2.858018 5.149994 5.149835 2.469539 2.472746 1.407910 1.408321 0.000000 7.236068 6.679690 2.756622 2.194824 3.503494 1.106907 2.787008 4.137893 4.530109 5.775298 5.480830 6.218413 0.000000 6.716284 5.069927 3.441382 2.210457 2.817316 1.104297 2.863966 2.855224 4.087369 5.042107 4.131773 5.107449 1.785493 0.000000 6.001395 5.855913 2.684360 2.187375 2.784460 1.103180 3.516395 3.442268 3.550897 4.623741 4.544124 5.082347 1.795463 1.790488 0.000000 7.229188 6.687066 2.753968 2.194800 3.503654 2.788641 1.107084 4.143814 4.525076 5.771528 5.484937 6.218414 2.553845 3.187009 3.785652 0.000000 6.712982 5.080954 3.440968 2.210788 2.819778 2.862625 1.104187 2.865352 4.085078 5.041433 4.139506 5.110688 3.181847 2.722599 3.878936 1.785228 0.000000 5.988485 5.863749 2.684546 2.187300 2.782960 3.516528 1.103212 3.449293 3.540653 4.615181 4.547707 5.079447 3.785558 3.879027 4.349087 1.795600 1.790410 0.000000 5.716464 2.899002 4.187508 2.777984 2.195836 3.001923 3.013899 1.093915 3.451028 3.892291 2.165479 3.448039 3.905887 2.402715 3.541358 3.917120 2.420567 3.555778 0.000000 2.939647 5.719766 2.232620 2.756599 2.168833 3.851170 3.842649 3.435142 1.090910 2.187282 3.894754 3.462919 4.581791 4.555303 3.698729 4.573066 4.549814 3.683559 4.350902 0.000000 6.111924 7.315926 0.990151 2.026537 3.276434 2.645713 2.635576 4.527836 3.654391 5.059921 5.709375 5.974466 2.513309 3.674211 2.962537 2.500545 3.665742 2.949720 4.799689 3.172486 0.000000 2.923814 2.929478 6.064724 5.487228 3.950132 6.205297 6.205068 3.460589 3.463750 2.189522 2.188834 1.092114 7.284891 6.110460 6.087070 7.284836 6.113735 6.083933 4.348171 4.368943 7.038727 0.000000 0.6939228 0.5236244 0.3195587 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= 150 150 150 150 150 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4587 LenP2D= 15305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.18D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1343.24811465829 -1343.31008515294 -0.061970494647 -1343.53117017836 -0.221085025424 -1343.52962910948 0.001541068884 -1343.54962461571 -0.019995506229 -1343.55036453988 -0.000739924170 -1343.55038236284 -0.000017822957 -1343.55038899954 -0.000006636701 -1343.55049562894 -0.000106629407 -1343.55049585063 -0.000000221688 -1343.55049573766 0.000000112967 -1343.55049595963 -0.000000221969 -1343.55049596611 -0.000000006477 -1343.55049596656 -0.000000000451 -1343.55049596653 0.000000000028 -1343.55049596654 -0.000000000008 -1343.55049597 16 1.339660220853e+03 -4.899227014311e+03 1.352844746771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017659. IVT= 94410 IEndB= 94410 NGot= 2818572288 MDV= 2743489498 LenX= 2743489498 LenY= 2743464721 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24425204e+00 -4.25386006e-01 -4.17704411e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022898874 0.037592619 0.000225933 0.022642445 -0.038420972 -0.000420701 0.021001057 0.026689841 0.014500925 -0.038196679 -0.017022195 -0.007820324 -0.000917974 0.001107916 0.007972822 0.009011818 -0.005527766 0.000143338 0.005089122 -0.000384595 -0.007048244 -0.000101800 -0.013819054 -0.002232178 -0.002077495 0.016408884 -0.002341714 -0.019802105 -0.030617293 -0.000596788 -0.018063978 0.031791718 -0.000746949 0.019882330 -0.000756196 0.000402563 -0.005778476 0.002424195 -0.003135702 0.000398121 -0.006389027 -0.002525435 0.003677351 -0.000105197 0.003985316 -0.007403675 -0.002651613 0.001523641 0.001164365 -0.004392417 -0.003996022 0.004340554 0.004202402 -0.001236283 -0.003566647 -0.003963111 0.001352275 -0.004655667 0.002105021 0.002397321 -0.014358571 0.001846094 -0.000591803 0.004817028 -0.000119255 0.000188008 0.038420972 0.013172437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1343.56811930449 -1343.56812984102 -0.000010536531 -1343.56812986761 -0.000000026592 -1343.56812987192 -0.000000004311 -1343.56812988440 -0.000000012471 -1343.56812988466 -0.000000000266 -1343.56812988471 -0.000000000048 -1343.56812988471 0.000000000000 -1343.56812988 8 1.338841826523e+03 -4.866504116828e+03 1.337054807659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017659. IVT= 94410 IEndB= 94410 NGot= 2818572288 MDV= 2743489498 LenX= 2743489498 LenY= 2743464721 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 V V V V V V V V V V V V V V V V V V V V V V V -100.709793 -100.705697 -18.771917 -9.985007 -9.979450 -9.976860 -9.938130 -9.932355 -9.928243 -9.919825 -9.903315 -9.903097 -9.188796 -9.184698 -7.014614 -7.010519 -7.000788 -7.000471 -6.996746 -6.996318 -0.942830 -0.828356 -0.792236 -0.764779 -0.725010 -0.682226 -0.672570 -0.640211 -0.589928 -0.551469 -0.523272 -0.477315 -0.461156 -0.427704 -0.421584 -0.408401 -0.404999 -0.393437 -0.375412 -0.370731 -0.363862 -0.357924 -0.338069 -0.327424 -0.320989 -0.315166 -0.289855 -0.277345 -0.276494 -0.269872 -0.238166 -0.231663 -0.224559 -0.058804 -0.053362 -0.038150 0.002050 0.031964 0.073754 0.082237 0.089465 0.110944 0.111381 0.122257 0.139517 0.144797 0.154683 0.168304 0.170863 0.176272 0.177505 0.200117 0.200999 0.232823 0.248380 0.259309 0.265385 0.278939 0.279812 0.284410 0.309178 0.321092 0.327327 0.335840 0.348811 0.362621 0.366264 0.377502 0.379652 0.387448 0.406187 0.416452 0.417212 0.438666 0.462836 0.484685 0.490264 0.517696 0.537341 0.548889 0.559073 0.589646 0.610172 0.621470 0.633248 0.653791 0.673073 0.685966 0.698931 0.716542 0.754305 0.799862 0.802153 0.821501 0.865184 0.881122 0.893530 0.922436 0.932619 0.944888 0.990200 1.021218 1.036467 1.068533 1.095401 1.106588 1.109203 1.130157 1.180413 1.209815 1.219243 1.249501 1.276814 1.322293 1.431084 1.732029 5.866789 5.876538 5.894612 5.903585 5.909494 5.914414 8.775951 8.847830 22.274965 22.503665 22.519020 22.590743 22.604576 22.635690 22.650318 22.684421 22.770331 41.521855 217.671135 217.757782 137.016878 137.016883 29.118013 15.961512 15.956167 15.956256 15.954662 15.953866 15.953538 15.953434 15.955827 15.955872 21.398122 21.398112 20.479035 20.479015 20.497606 20.497603 20.497533 20.497682 2.480755 1.832689 2.581336 2.182471 1.996792 1.739646 2.089517 1.351649 1.511728 1.813659 1.754869 1.227125 1.414256 1.284143 1.707680 1.740924 1.110791 1.720806 1.317761 1.040636 1.276935 1.098804 1.788193 1.189212 1.565615 1.784157 2.065950 1.925250 2.362589 2.409613 2.025207 1.730178 1.802361 1.520111 1.582347 2.710685 2.691237 1.476534 1.734498 1.722856 1.387847 1.129332 1.177409 1.315863 1.438449 1.232939 1.089079 1.413134 1.143203 1.215144 1.108650 1.313529 1.393569 1.662506 1.340658 1.396392 1.326296 1.271491 1.321181 1.295119 1.046279 1.588389 1.991351 1.727711 2.018353 1.791560 2.115803 2.269691 1.802169 2.048732 2.473071 2.375332 1.864707 2.325219 1.598098 2.354486 1.649238 2.019591 2.897629 2.237746 1.882971 2.381156 2.396261 2.651258 2.724660 3.013080 2.856534 3.116818 3.198004 2.933242 2.757754 2.607933 2.692509 2.951710 2.880562 2.763869 3.174847 3.015369 3.138450 2.889553 3.114104 2.978041 2.850942 2.928474 2.570517 2.563152 3.156605 3.173876 3.281844 3.009748 2.537181 2.936711 3.111224 2.873290 3.025322 5.020886 16.519167 16.518006 16.536268 16.562482 16.566052 16.526338 34.837976 34.889972 57.407273 57.404780 57.414450 57.405507 57.398479 57.380378 57.395026 57.399344 57.384534 105.847447 561.883411 561.978825 1.338841826523D+03 PT1439.800S Wed Aug 9 21:08:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O C C C C C C C C C H H H H H H H H H H 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0.49026 0.51770 0.53734 0.54889 0.55907 0.58965 0.61017 0.62147 0.63325 0.65379 0.67307 0.68597 0.69893 0.71654 0.75430 0.79986 0.80215 0.82150 0.86518 0.88112 0.89353 0.92244 0.93262 0.94489 0.99020 1.02122 1.03647 1.06853 1.09540 1.10659 1.10920 1.13016 1.18041 1.20981 1.21924 1.24950 1.27681 1.32229 1.43108 1.73203 5.86679 5.87654 5.89461 5.90359 5.90949 5.91441 8.77595 8.84783 22.27497 22.50366 22.51902 22.59074 22.60458 22.63569 22.65032 22.68442 22.77033 41.52186 217.67114 217.75778 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 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70979 -100.70570 -18.77192 -9.98501 -9.97945 -9.97686 -9.93813 -9.93235 -9.92824 -9.91982 -9.90332 -9.90310 -9.18880 -9.18470 -7.01461 -7.01052 -7.00079 -7.00047 -6.99675 -6.99632 -0.94283 -0.82836 -0.79224 -0.76478 -0.72501 -0.68223 -0.67257 -0.64021 -0.58993 -0.55147 -0.52327 -0.47731 -0.46116 -0.42770 -0.42158 -0.40840 -0.40500 -0.39344 -0.37541 -0.37073 -0.36386 -0.35792 -0.33807 -0.32742 -0.32099 -0.31517 -0.28985 -0.27735 -0.27649 -0.26987 -0.23817 -0.23166 -0.22456 -0.05880 -0.05336 -0.03815 0.00205 0.03196 0.07375 0.08224 0.08946 0.11094 0.11138 0.12226 0.13952 0.14480 0.15468 0.16830 0.17086 0.17627 0.17750 0.20012 0.20100 0.23282 0.24838 0.25931 0.26539 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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 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97465 1.01028 1.08893 0.92965 1.79784 1.78852 1.80112 0.22764 0.22844 0.22794 0.86139 0.74185 0.89714 0.86454 0.69499 0.95364 0.74383 1.22402 0.97467 1.01022 1.08849 0.93096 1.79812 1.78795 1.80142 0.22763 0.22850 0.22791 0.86478 0.73444 0.90102 0.87141 0.68679 0.95890 1.13235 0.85945 0.94294 0.92999 1.03750 1.06694 1.33180 0.28026 0.36893 0.53282 1.17452 0.81391 0.74435 0.51310 0.87469 0.73314 0.88316 0.13687 -0.00528 0.01381 1.17442 0.81391 0.75869 0.41054 0.89831 0.90466 0.77310 -0.17924 -0.21453 0.18509 1.17426 0.81428 0.72722 0.69207 0.90848 0.89877 0.90199 0.19684 0.19137 0.19423 1.17426 0.81428 0.72720 0.69224 0.91097 0.93165 0.86664 0.19945 0.25284 0.13088 1.17432 0.81400 0.74726 0.53132 0.90251 0.92853 0.80436 0.03909 0.20376 0.23542 1.17434 0.81399 0.74955 0.56575 0.90272 0.94336 0.78226 -0.01262 0.24234 0.21687 1.17451 0.81394 0.74958 0.65008 0.90980 0.80137 0.81945 -0.05674 -0.03797 0.23205 1.17450 0.81392 0.74884 0.66157 0.90888 0.79705 0.82591 -0.03757 -0.02828 0.22910 1.17434 0.81405 0.75028 0.53672 0.95432 0.87523 0.80020 0.17226 -0.02196 0.19843 0.50999 0.28501 0.51045 0.26824 0.50761 0.24050 0.50994 0.28514 0.51042 0.26768 0.50763 0.24062 0.51229 0.22772 0.50457 0.17177 0.48737 0.16542 0.50704 0.21002 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O C C C C C C C C C H H H H H H H H H H -0.056406 -0.061068 -0.482970 0.117731 0.475032 -0.699513 -0.700414 -0.380551 -0.378553 -0.056068 -0.093922 -0.253861 0.204996 0.221308 0.251883 0.204921 0.221902 0.251752 0.259988 0.323660 0.347218 0.282937 0.00000 -1.56882342e+00 -4.78845798e-01 -1.90235392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9876 -1.2171 -0.4835 4.1971 -74.5762 -90.8972 -87.1684 1.0899 0.8581 -1.1449 9.6378 -6.6833 -2.9545 1.0899 0.8581 -1.1449 -121.3556 0.1491 8.5381 -41.6104 8.0073 3.2594 -29.5718 0.8474 1.5292 -3.5622 -2150.3713 -1507.3478 -373.2472 -62.2239 -33.2414 -4.8681 -174.6101 -27.4946 -187.1123 -669.9169 -474.8155 -317.1362 -64.4312 -7.4898 -2.1363 0 -1343.5681299 4.477E-9 1.542E-5 7.1654582,-4.9688661,-2.1965921,0.8102802,0.6380127,-0.8512413 C01 [X(C9H10Cl2O1)] -1.5688234 -0.4788458 -0.1902354 @ -0.000010948 -0.000009344 -0.000001813 -0.000004667 0.000014698 0.000004068 0.000014298 -0.000012825 -0.000031288 -0.000008200 -0.000023355 0.000019753 0.000013786 0.000077648 0.000027695 -0.000005899 0.000006739 -0.000009627 -0.000006453 -0.000007863 -0.000005824 0.000005950 -0.000018388 -0.000004862 -0.000026871 -0.000027797 -0.000019178 0.000032615 0.000002295 0.000002178 -0.000001461 -0.000028599 -0.000008656 -0.000013045 0.000020894 0.000008093 -0.000000728 -0.000003317 -0.000000553 -0.000004863 -0.000000612 0.000005972 0.000006948 -0.000000861 -0.000000383 0.000002526 0.000001983 -0.000003776 0.000002977 0.000002661 -0.000002634 0.000007782 0.000004510 0.000003284 0.000002296 -0.000000076 -0.000002536 -0.000008400 0.000002656 0.000003384 0.000000557 -0.000004450 0.000016875 0.000001802 0.000003403 -0.000000171 195.00169999999991 AuxInfo=1/0/N:6,7,8,9,12,5,11,10,4,2,1,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s1s9;s2s8;s10s11;s6;s6;s6;s7;s7;s7;s8;s9;s3;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000110603 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00169999999991 0 1 AuxInfo=1/0/N:6,7,8,9,12,5,11,10,4,2,1,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s1s9;s2s8;s10s11;s6;s6;s6;s7;s7;s7;s8;s9;s3;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21383.inp" -scrdir="/scratch/" chk=000110603-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000142 0.000048 0.015745 0.005999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.553856e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.0393942961 156 352 156 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:6,7,8,9,12,5,11,10,4,2,1,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s1s9;s2s8;s10s11;s6;s6;s6;s7;s7;s7;s8;s9;s3;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556293 0.000000 5.160935 6.508402 0.000000 5.350761 5.340140 1.483247 0.000000 4.108563 4.112703 2.405819 1.537138 0.000000 6.311420 5.665001 2.468163 1.549463 2.540725 0.000000 6.304923 5.671845 2.467229 1.549378 2.540825 2.563403 0.000000 4.622883 2.789569 3.747513 2.556882 1.418677 3.118107 3.124463 0.000000 2.790142 4.628895 2.664622 2.565532 1.415525 3.623616 3.618374 2.450480 0.000000 1.824207 4.080844 4.069885 3.848271 2.430846 4.780155 4.776324 2.798676 1.406425 0.000000 4.077571 1.825038 4.833341 3.843900 2.435133 4.419162 4.423159 1.405508 2.803868 2.395608 0.000000 2.780954 2.785941 5.009216 4.395117 2.858018 5.149994 5.149835 2.469539 2.472745 1.407910 1.408321 0.000000 7.236067 6.679690 2.756621 2.194824 3.503494 1.106907 2.787009 4.137894 4.530110 5.775298 5.480831 6.218413 0.000000 6.716284 5.069927 3.441382 2.210457 2.817316 1.104297 2.863966 2.855224 4.087369 5.042107 4.131773 5.107449 1.785493 0.000000 6.001394 5.855914 2.684360 2.187375 2.784461 1.103180 3.516395 3.442268 3.550897 4.623742 4.544125 5.082347 1.795463 1.790488 0.000000 7.229188 6.687066 2.753968 2.194800 3.503654 2.788641 1.107084 4.143815 4.525077 5.771528 5.484937 6.218414 2.553845 3.187009 3.785652 0.000000 6.712982 5.080954 3.440967 2.210788 2.819778 2.862624 1.104186 2.865353 4.085078 5.041434 4.139506 5.110688 3.181847 2.722598 3.878936 1.785228 0.000000 5.988485 5.863749 2.684547 2.187300 2.782960 3.516528 1.103212 3.449293 3.540653 4.615181 4.547707 5.079446 3.785558 3.879027 4.349088 1.795601 1.790409 0.000000 5.716464 2.899002 4.187508 2.777985 2.195837 3.001924 3.013899 1.093915 3.451028 3.892291 2.165479 3.448038 3.905889 2.402715 3.541358 3.917120 2.420567 3.555778 0.000000 2.939647 5.719766 2.232621 2.756600 2.168833 3.851170 3.842650 3.435143 1.090911 2.187282 3.894754 3.462918 4.581792 4.555303 3.698729 4.573067 4.549814 3.683560 4.350902 0.000000 6.111923 7.315925 0.990151 2.026537 3.276434 2.645713 2.635577 4.527836 3.654392 5.059921 5.709375 5.974465 2.513309 3.674211 2.962537 2.500545 3.665742 2.949720 4.799689 3.172486 0.000000 2.923814 2.929478 6.064723 5.487228 3.950132 6.205297 6.205068 3.460589 3.463749 2.189522 2.188833 1.092114 7.284891 6.110460 6.087070 7.284836 6.113735 6.083932 4.348171 4.368943 7.038727 0.000000 C9H10Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:6,7,8,9,12,5,11,10,4,2,1,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClOCC3CCC3C3C3C3C3HHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s1s9;s2s8;s10s11;s6;s6;s6;s7;s7;s7;s8;s9;s3;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6939229 0.5236245 0.3195587 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= 5050 NPrTT= 24590 LenC2= 4587 LenP2D= 15305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.18D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1343.29696301136 -1343.34569811572 -0.048735104354 -1343.54846728823 -0.202769172514 -1343.54545112371 0.003016164520 -1343.56688331500 -0.021432191291 -1343.56786460841 -0.000981293411 -1343.56789225353 -0.000027645114 -1343.56790433181 -0.000012078287 -1343.56807490926 -0.000170577445 -1343.56807516358 -0.000000254319 -1343.56807503600 0.000000127578 -1343.56807523231 -0.000000196314 -1343.56807523765 -0.000000005339 -1343.56807523806 -0.000000000404 -1343.56807523803 0.000000000025 -1343.56807523807 -0.000000000034 -1343.56807524 16 1.338842018592e+03 -4.866504604708e+03 1.337055116582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 2818572288 MDV= 2743489866 LenX= 2743489866 LenY= 2743465089 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929916. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.91D-15 1.45D-09 XBig12= 2.59D+02 8.26D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.91D-15 1.45D-09 XBig12= 4.95D+01 1.34D+00. 66 vectors produced by pass 2 Test12= 7.91D-15 1.45D-09 XBig12= 5.72D-01 1.94D-01. 66 vectors produced by pass 3 Test12= 7.91D-15 1.45D-09 XBig12= 6.89D-04 3.18D-03. 48 vectors produced by pass 4 Test12= 7.91D-15 1.45D-09 XBig12= 1.13D-07 4.06D-05. 8 vectors produced by pass 5 Test12= 7.91D-15 1.45D-09 XBig12= 9.92D-12 3.27D-07. 2 vectors produced by pass 6 Test12= 7.91D-15 1.45D-09 XBig12= 1.65D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 322 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.487 -2.140 143.770 -0.028 -0.008 65.045 247.711 -2.236 279.496 -0.027 0.050 93.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT623.100S Wed Aug 9 21:11:17 2017 -100.70979 -100.70569 -18.77192 -9.98501 -9.97944 -9.97685 -9.93812 -9.93235 -9.92823 -9.91981 -9.90332 -9.90310 -9.18879 -9.18469 -7.01461 -7.01051 -7.00079 -7.00047 -6.99674 -6.99631 -0.94283 -0.82835 -0.79223 -0.76478 -0.72501 -0.68222 -0.67256 -0.64022 -0.58993 -0.55146 -0.52327 -0.47731 -0.46115 -0.42770 -0.42158 -0.40840 -0.40500 -0.39343 -0.37541 -0.37073 -0.36386 -0.35792 -0.33807 -0.32743 -0.32099 -0.31516 -0.28985 -0.27734 -0.27649 -0.26987 -0.23816 -0.23165 -0.22455 -0.05880 -0.05336 -0.03815 0.00206 0.03197 0.07375 0.08223 0.08946 0.11096 0.11138 0.12228 0.13952 0.14480 0.15469 0.16831 0.17087 0.17628 0.17750 0.20012 0.20101 0.23286 0.24838 0.25933 0.26541 0.27894 0.27982 0.28443 0.30918 0.32113 0.32739 0.33586 0.34880 0.36263 0.36626 0.37749 0.37966 0.38745 0.40618 0.41645 0.41726 0.43865 0.46284 0.48468 0.49027 0.51773 0.53733 0.54892 0.55907 0.58964 0.61016 0.62149 0.63327 0.65380 0.67306 0.68596 0.69894 0.71653 0.75431 0.79986 0.80215 0.82149 0.86519 0.88111 0.89352 0.92241 0.93262 0.94489 0.99019 1.02119 1.03646 1.06851 1.09540 1.10659 1.10920 1.13018 1.18041 1.20986 1.21927 1.24950 1.27682 1.32229 1.43109 1.73204 5.86681 5.87656 5.89464 5.90360 5.90951 5.91444 8.77596 8.84784 22.27497 22.50367 22.51902 22.59075 22.60458 22.63569 22.65032 22.68443 22.77034 41.52186 217.67114 217.75779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O C C C C C C C C C H H H H H H H H H H -0.056436 -0.061112 -0.483075 0.117905 0.475031 -0.699502 -0.700421 -0.380472 -0.378624 -0.056054 -0.093840 -0.253838 0.204993 0.221285 0.251870 0.204919 0.221879 0.251741 0.259998 0.323599 0.347221 0.282935 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 O C C C C C C C C C -0.056436 -0.061112 -0.135854 0.117905 0.475031 -0.021354 -0.021882 -0.120475 -0.055025 -0.056054 -0.093840 0.029097 0.00000 -1.57428508e+00 4.99069228e-01 1.00762173e-02 1.46487139e+02 -2.13973165e+00 1.43770016e+02 -2.82433439e-02 -7.88904814e-03 6.50452541e+01 -9.0132 -0.0023 -0.0021 0.0011 3.0324 5.4367 35.4283 100.3300 141.0662 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 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