Gaussian 09 GINC-KIMIK2035 CBGUSER 000224761 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 202.44459999999992 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,4,6,1,2,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClCC3CC3C3C3C3C3HHHHHHH/rB:;;s1;s4;s2s3s4;s5;s5;s7;s8;s9s10;s4;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3226.inp" -scrdir="/scratch/" chk=000224761.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000224761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 4 6 6 5 6 12 7 8 13 9 14 10 15 11 16 11 17 18 1.7961 1.7721 1.7763 1.5053 1.53 1.1217 1.403 1.4025 1.1177 1.3975 1.0895 1.3974 1.0901 1.3985 1.0893 1.3987 1.0894 1.0891 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 1 1 1 5 5 6 4 4 7 2 2 2 3 3 4 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 12 6 12 12 7 8 8 3 4 13 4 13 13 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 108.926 107.7585 106.4066 111.5606 111.4044 110.5686 119.1735 120.8599 119.9661 106.6266 110.6126 108.8393 108.6832 108.8139 113.0495 119.8825 120.3467 119.7689 119.8407 120.4724 119.6848 120.1608 119.8131 120.0261 120.2133 119.8031 119.9835 119.9365 120.0358 120.0277 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 1 1 6 6 12 12 1 1 1 5 5 5 12 12 12 4 4 8 8 4 4 7 7 5 5 14 14 5 5 15 15 7 7 16 16 8 8 17 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 2 3 13 2 3 13 2 3 13 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 -134.4631 45.8157 106.7091 -73.0121 -17.3904 162.8884 69.7575 -173.5054 -52.5845 -170.7213 -53.9843 66.9366 -46.1525 70.5846 -168.4945 -179.6619 -0.1751 0.0619 179.5487 179.7157 -0.8086 -0.0034 179.4724 -0.0909 179.8825 -179.5807 0.3927 -0.0264 179.8831 -179.5063 0.4032 0.0613 -179.9288 -179.9121 0.0978 -0.0024 179.9877 -179.9117 0.0784 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 97 108 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 18 18 18 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= 4278 NPrTT= 20349 LenC2= 3879 LenP2D= 12701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.88D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00571 0.01544 0.01949 0.02084 0.02105 0.02106 0.02112 0.02115 0.02117 0.02122 0.04292 0.05935 0.06417 0.08147 0.11448 0.13488 0.15911 0.16000 0.16003 0.16003 0.16038 0.18981 0.19869 0.21626 0.22005 0.22200 0.23773 0.24367 0.25022 0.26623 0.27289 0.29185 0.31431 0.31651 0.32018 0.34019 0.34838 0.34884 0.34897 0.34912 0.35114 0.41720 0.41763 0.45185 0.45812 0.45930 0.47080 RFO step: Lambda=-1.95575789D-07. 1 2 3 0.00189685 0.00000165 0.00000000 0.00000143 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.63814 3.51672 3.55282 2.85521 2.89803 2.07976 2.67646 2.68186 2.07243 2.66930 2.07181 2.66342 2.07127 2.67003 2.06965 2.67540 2.06993 2.07017 1.90148 1.85644 1.81284 2.00756 1.95377 1.91874 2.07881 2.12139 2.08298 1.89661 1.95584 1.86256 1.89747 1.85770 1.98939 2.10134 2.08929 2.09253 2.09861 2.09589 2.08844 2.09479 2.09182 2.09658 2.09771 2.09221 2.09325 2.09087 2.09654 2.09577 -1.99648 1.14185 2.20493 -0.93993 -0.00157 3.13676 1.08102 -3.10551 -1.03662 -3.09555 -0.99889 1.07000 -0.87121 1.22544 -2.98885 -3.13294 0.00159 0.01184 -3.13681 3.13238 -0.03297 -0.01248 3.10535 -0.00376 3.13919 -3.13828 0.00467 0.00505 3.14006 -3.11288 0.02213 -0.00379 -3.14019 3.13644 0.00005 0.00314 3.13954 -3.13187 0.00453 -0.00007 0.00008 -0.00002 -0.00014 -0.00001 -0.00001 0.00006 -0.00009 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00007 0.00002 -0.00006 0.00003 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00008 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00003 0.00005 0.00003 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00011 -0.00007 0.00000 0.00004 -0.00012 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00004 -0.00004 -0.00001 0.00009 0.00001 0.00006 -0.00011 0.00001 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00032 0.00039 0.00026 0.00033 0.00033 0.00039 0.00004 0.00008 -0.00001 0.00013 0.00017 0.00008 0.00006 0.00010 0.00001 -0.00019 -0.00007 -0.00026 -0.00014 0.00018 0.00006 0.00025 0.00013 0.00011 0.00012 -0.00001 0.00000 -0.00010 -0.00012 0.00002 0.00000 0.00004 -0.00006 0.00004 -0.00007 -0.00005 0.00006 -0.00003 0.00008 -0.00032 0.00013 -0.00002 -0.00046 0.00023 0.00000 0.00018 -0.00024 0.00008 -0.00003 0.00001 0.00002 0.00003 0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00004 -0.00058 0.00045 -0.00008 0.00022 -0.00004 -0.00024 0.00021 0.00003 0.00003 -0.00041 0.00014 0.00014 0.00006 0.00006 0.00000 0.00007 -0.00007 -0.00003 -0.00004 0.00007 -0.00005 -0.00002 0.00007 0.00006 -0.00011 0.00005 0.00000 0.00002 -0.00002 0.00153 0.00211 0.00229 0.00288 0.00222 0.00280 0.00077 0.00065 0.00086 0.00036 0.00024 0.00045 0.00057 0.00044 0.00065 0.00035 0.00061 -0.00022 0.00004 -0.00043 -0.00018 0.00015 0.00040 0.00017 0.00004 -0.00010 -0.00023 -0.00002 0.00006 -0.00027 -0.00018 -0.00004 0.00009 0.00009 0.00022 -0.00004 -0.00017 -0.00012 -0.00025 -0.00021 0.00006 -0.00002 -0.00042 0.00010 -0.00002 0.00015 -0.00020 0.00006 -0.00002 0.00001 0.00002 0.00004 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00011 -0.00056 0.00043 -0.00010 0.00019 -0.00006 -0.00019 0.00017 0.00003 0.00012 -0.00040 0.00020 0.00003 0.00007 0.00001 0.00000 0.00005 -0.00005 -0.00002 -0.00003 0.00005 -0.00005 -0.00002 0.00006 0.00005 -0.00009 0.00005 0.00000 0.00002 -0.00002 0.00185 0.00250 0.00255 0.00320 0.00255 0.00320 0.00081 0.00073 0.00085 0.00049 0.00041 0.00053 0.00062 0.00054 0.00066 0.00016 0.00054 -0.00048 -0.00009 -0.00025 -0.00013 0.00040 0.00053 0.00028 0.00016 -0.00011 -0.00023 -0.00012 -0.00006 -0.00025 -0.00018 0.00001 0.00003 0.00013 0.00015 -0.00008 -0.00011 -0.00015 -0.00017 3.63793 3.51678 3.55280 2.85479 2.89813 2.07974 2.67662 2.68166 2.07249 2.66929 2.07183 2.66344 2.07131 2.67008 2.06965 2.67538 2.06994 2.07017 1.90159 1.85588 1.81327 2.00746 1.95396 1.91868 2.07862 2.12156 2.08300 1.89673 1.95544 1.86276 1.89750 1.85777 1.98940 2.10134 2.08934 2.09248 2.09860 2.09586 2.08849 2.09474 2.09180 2.09664 2.09776 2.09212 2.09329 2.09086 2.09656 2.09575 -1.99463 1.14435 2.20748 -0.93672 0.00097 3.13995 1.08182 -3.10478 -1.03577 -3.09506 -0.99848 1.07053 -0.87059 1.22599 -2.98819 -3.13278 0.00214 0.01136 -3.13690 3.13213 -0.03310 -0.01208 3.10587 -0.00348 3.13935 -3.13839 0.00444 0.00493 3.14000 -3.11313 0.02195 -0.00378 -3.14015 3.13657 0.00020 0.00306 3.13943 -3.13201 0.00436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000032 0.007829 0.001897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.045083e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 4 6 6 5 6 12 7 8 13 9 14 10 15 11 16 11 17 18 1.9252 1.861 1.8801 1.5109 1.5336 1.1006 1.4163 1.4192 1.0967 1.4125 1.0964 1.4094 1.0961 1.4129 1.0952 1.4158 1.0954 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 1 1 1 5 5 6 4 4 7 2 2 2 3 3 4 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 12 6 12 12 7 8 8 3 4 13 4 13 13 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 108.9466 106.3661 103.8681 115.0245 111.9429 109.9356 119.1071 121.5469 119.3457 108.6676 112.0611 106.7167 108.717 106.4385 113.9835 120.3978 119.7076 119.8934 120.2417 120.0855 119.6589 120.0226 119.8523 120.125 120.1902 119.8746 119.9341 119.7979 120.1226 120.0788 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 6 6 12 12 1 1 1 5 5 5 12 12 12 4 4 8 8 4 4 7 7 5 5 14 14 5 5 15 15 7 7 16 16 8 8 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 2 3 13 2 3 13 2 3 13 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 -114.3898 65.4233 126.3332 -53.8538 -0.0901 179.723 61.9376 -177.9328 -59.394 -177.3619 -57.2323 61.3065 -49.9168 70.2128 -171.2483 -179.5043 0.0914 0.6785 -179.7259 179.4724 -1.8893 -0.7149 177.9233 -0.2152 179.8626 -179.8101 0.2677 0.2892 179.9122 -178.3549 1.2681 -0.2171 -179.9194 179.7049 0.0026 0.18 179.8823 -179.4428 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.44459999999992 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2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22403 0.97415 1.01135 1.08447 0.92697 1.80238 1.79857 1.78744 0.22716 0.22773 0.22856 0.92098 0.86953 0.72914 0.92322 0.86636 0.61654 0.74384 1.22402 0.97425 1.01127 1.08910 0.90835 1.78458 1.80145 1.80235 0.22867 0.22718 0.22707 0.69408 0.90967 0.92200 0.53289 0.90164 0.91252 0.74384 1.22401 0.97428 1.01127 1.08971 0.90656 1.80173 1.79731 1.78926 0.22715 0.22767 0.22820 0.91300 0.85528 0.75474 0.89361 0.82827 0.64175 1.17442 0.81388 0.71788 0.81911 0.90490 0.86939 0.81530 0.12107 0.15964 0.20861 1.17435 0.81399 0.75419 0.34244 0.87193 0.81877 0.91696 -0.18172 0.06209 -0.14499 1.17450 0.81389 0.72999 0.82914 0.79171 0.89607 0.87513 0.09733 0.16377 0.26967 1.17437 0.81402 0.75531 0.53892 0.91809 0.79884 0.90856 0.08249 0.23885 0.18272 1.17435 0.81402 0.75259 0.53236 0.92510 0.79122 0.91404 0.09007 0.18272 0.16274 1.17439 0.81412 0.75681 0.50959 0.91899 0.78857 0.91403 0.05076 0.18343 0.10959 1.17439 0.81412 0.75674 0.51357 0.91450 0.79254 0.91467 0.00492 0.22196 0.12197 1.17440 0.81414 0.75717 0.52199 0.93626 0.78728 0.89406 0.14926 0.19435 0.00899 0.50009 0.17245 0.49805 0.15536 0.51874 0.23615 0.51631 0.23058 0.51846 0.24660 0.51845 0.24821 0.51840 0.24482 -2.3049 -0.4576 -0.0178 2.3499 -85.1521 -87.6537 -81.9591 1.0366 -1.6414 6.9851 -0.2305 -2.7320 2.9625 1.0366 -1.6414 6.9851 -179.9320 -0.8134 -11.5738 -42.6424 -8.5866 -3.6003 -54.5492 -1.6457 -2.5508 0.9318 -2443.7525 -524.2842 -659.2102 -4.0185 -79.7230 -41.9688 130.3247 -74.7341 136.4916 -514.3161 -519.4140 -192.1322 69.2247 -19.9838 -8.2985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.44459999999992 AuxInfo=1/0/N:11,9,10,7,8,5,4,6,1,2,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClCC3CC3C3C3C3C3HHHHHHH/rB:;;s1;s4;s2s3s4;s5;s5;s7;s8;s9s10;s4;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.330172 0.000000 4.509543 3.039342 0.000000 1.925221 2.821148 2.781532 0.000000 2.806823 4.220546 3.179992 1.510913 0.000000 2.778879 1.860967 1.880070 1.533570 2.568069 0.000000 3.832550 5.205070 3.833306 2.524034 1.416322 3.689766 0.000000 3.351480 4.909189 3.741122 2.557472 1.419179 3.135836 2.447482 0.000000 4.982350 6.517510 4.798017 3.828556 2.454758 4.874672 1.412534 2.826674 0.000000 4.619387 6.280145 4.721258 3.847042 2.452622 4.466323 2.823233 1.409421 2.447213 0.000000 5.308804 6.977433 5.179633 4.346802 2.836143 5.191418 2.447196 2.449023 1.412922 1.415761 0.000000 2.435863 2.923642 3.050339 1.100563 2.176432 2.171181 2.620107 3.474859 4.030955 4.628961 4.853241 0.000000 2.981789 2.416607 2.429880 2.218512 2.901287 1.096681 4.211785 2.950445 5.220848 4.265183 5.244472 3.109301 0.000000 4.050894 5.157055 4.004480 2.719613 2.178763 3.930801 1.096356 3.441362 2.177360 3.919588 3.439843 2.347045 4.675473 0.000000 3.194759 4.626135 3.871914 2.780148 2.185174 2.972627 3.442973 1.096071 3.922456 2.171798 3.439536 3.847522 2.429862 4.350224 0.000000 5.861429 7.339834 5.551229 4.699137 3.444943 5.783153 2.175971 3.921878 1.095212 3.441318 2.179250 4.705250 6.223777 2.504107 5.017620 0.000000 5.308832 6.966722 5.437715 4.728655 3.444139 5.168310 3.918575 2.173534 3.439701 1.095361 2.179879 5.600664 4.761589 5.014931 2.497488 4.346767 0.000000 6.350841 8.056893 6.131038 5.442268 3.931629 6.254405 3.440530 3.440994 2.179452 2.181539 1.095487 5.927218 6.259273 4.345321 4.342499 2.512369 2.511402 0.000000 1.0915605 0.4671293 0.3748467 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= 143 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 20349 LenC2= 3856 LenP2D= 12552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1688.39989600745 -1688.44370295009 -0.043806942644 -1688.51779488168 -0.074091931590 -1688.52663681177 -0.008841930088 -1688.53455147632 -0.007914664548 -1688.53495409241 -0.000402616096 -1688.53499389377 -0.000039801356 -1688.53499573153 -0.000001837756 -1688.53530130205 -0.000305570526 -1688.53530133411 -0.000000032053 -1688.53530127917 0.000000054934 -1688.53530160580 -0.000000326630 -1688.53530161085 -0.000000005048 -1688.53530161095 -0.000000000099 -1688.53530161095 -0.000000000004 -1688.53530161095 0.000000000004 -1688.53530161 16 1.683745221343e+03 -5.738356414368e+03 1.495049427950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.06817584e-01 -1.80019162e-01 -6.98439528e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.014008883 0.021602698 -0.032311875 0.043496102 0.013839888 -0.001455282 -0.016356177 -0.028502650 0.031896020 -0.008910268 -0.003228469 0.024415143 0.001973948 0.005494871 0.003096349 -0.012089102 -0.000777433 -0.026684316 0.001585501 0.003391418 0.003598891 0.002111915 -0.004049077 -0.005024745 -0.006030906 0.001666558 0.008735783 -0.002277303 -0.005026820 -0.008265749 -0.010588182 -0.002779437 0.000304452 -0.001035277 -0.011230011 -0.006660654 -0.001761495 0.008791346 0.008675937 0.002311980 0.002172465 0.002938894 0.002129986 0.000662934 -0.003024924 -0.002548843 0.000833774 0.003223566 -0.001685145 -0.001896862 -0.003367362 -0.004335619 -0.000965194 -0.000090128 0.043496102 0.012398184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1688.55131890485 -1688.55134521359 -0.000026308740 -1688.55134493010 0.000000283495 -1688.55136942270 -0.000024492606 -1688.55136932842 0.000000094285 -1688.55136939662 -0.000000068201 -1688.55136969817 -0.000000301549 -1688.55136970049 -0.000000002319 -1688.55136970064 -0.000000000157 -1688.55136970065 -0.000000000010 -1688.55136970067 -0.000000000012 -1688.55136970 11 1.683022079084e+03 -5.685232605466e+03 1.468966820307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715157 -100.713859 -100.698800 -10.034831 -9.997856 -9.942772 -9.927282 -9.926913 -9.925397 -9.924620 -9.924515 -9.193781 -9.192638 -9.177305 -7.020050 -7.019010 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1.284217 1.302588 1.475167 5.849743 5.870269 5.880684 5.883010 5.899898 5.910066 5.910766 5.928776 5.948257 8.576930 8.670818 8.747903 22.277089 22.449390 22.519484 22.535090 22.589502 22.632633 22.662551 22.756214 217.446899 217.545171 217.632082 137.017020 137.016969 137.017075 15.959382 15.957983 15.955432 15.954783 15.954767 15.956032 15.955728 15.956062 21.398348 21.398185 21.398536 20.479023 20.478652 20.497845 20.498052 20.497836 20.498007 20.479711 20.497414 20.498055 2.000569 1.769802 2.450263 3.086993 2.191538 1.616803 2.243738 1.710651 1.516072 1.518873 1.022911 1.510698 1.335600 1.727399 1.592292 1.501653 1.206921 1.535218 1.785846 1.170167 1.533908 1.396895 2.280007 2.387740 2.347999 2.384798 2.227906 2.297040 1.173592 1.666252 2.292443 2.539223 1.454984 2.154608 2.276137 1.180116 1.649786 1.237118 1.421693 1.150522 1.228500 1.341521 1.291968 1.589182 1.616844 1.021047 1.062983 1.200564 1.390399 1.326466 1.433708 1.467362 1.582106 1.586031 1.562094 1.717916 1.935275 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0.00602 0.04721 0.05000 -0.01121 -0.02219 0.07570 -0.01297 -0.04866 -0.04407 0.02792 -0.18907 -0.11141 -0.05464 -0.08164 -0.02572 0.03037 -0.00009 -0.51123 0.27724 0.75250 -0.40597 -0.79677 -0.44080 -0.04092 0.71787 0.00085 -0.00252 0.00102 0.00059 0.00017 -0.00325 0.00249 -0.00087 -0.00022 0.00540 0.00197 -0.00386 0.02122 -0.00725 0.01040 0.00116 0.00756 -0.00013 -0.00133 0.01267 0.00107 0.00043 -0.00071 -0.00003 0.00001 -0.00001 0.00004 0.00091 -0.00093 -0.00001 -0.00019 0.00261 0.00111 0.00218 -0.00081 0.00021 -0.00023 0.00013 -0.00003 0.00055 0.00004 -0.00001 0.00017 0.00007 -0.00021 0.00013 -0.00225 -0.00583 -0.00208 -0.00117 -0.00460 0.00110 0.00600 0.00861 0.00376 0.00401 -0.04943 0.06043 0.05473 -0.02374 0.03319 0.04335 -0.00681 -0.09737 -0.05952 -0.02763 -0.16576 -0.01029 -0.01169 -0.01461 0.00000 0.02051 -0.00716 0.01350 0.00098 0.00359 0.00299 -0.00449 -0.00497 -0.02050 0.02905 -0.10035 -0.19517 -0.65802 0.00248 -0.67681 -0.10697 -0.14470 0.46072 0.54065 0.51831 0.16668 -0.97729 -0.45869 -0.06454 0.47108 -0.07080 -0.41875 -0.42502 -0.41153 0.10428 0.11408 -0.55770 2.63158 -0.77787 -0.63770 -0.41579 0.11374 0.31857 0.44763 0.45576 0.09032 0.27873 0.20603 0.38737 -0.34653 1.72987 2.16713 2.45712 -0.53700 -0.79054 -0.36799 -0.29575 -0.24184 0.43581 0.59975 0.24850 -0.19049 0.83533 0.17350 -0.16992 -0.07231 -0.32368 0.69483 0.21190 -0.54695 0.55026 0.49897 0.75070 0.12550 1.12919 -0.07374 -2.09637 1.44212 2.95917 1.47954 0.25753 -2.25927 -0.00272 0.02593 -0.03182 -0.01446 -0.04730 0.02736 -0.01720 0.01566 -0.00166 0.04512 -0.01849 0.03891 -0.08831 0.05850 -0.10881 -0.01140 -0.06577 0.05557 0.03131 -0.03791 0.00963 -0.00337 0.00708 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22400 0.97443 1.01186 1.08539 0.93084 1.80217 1.79379 1.79090 0.22766 0.22863 0.22878 0.91265 0.80246 0.76675 0.95344 0.81287 0.73719 0.74386 1.22399 0.97457 1.01137 1.09186 0.91616 1.78288 1.80126 1.80279 0.22919 0.22744 0.22732 0.66734 0.90438 0.92404 0.56305 0.91310 0.94276 0.74386 1.22399 0.97455 1.01164 1.09112 0.91672 1.80190 1.79274 1.79214 0.22749 0.22845 0.22838 0.91120 0.79187 0.78600 0.93260 0.77581 0.74029 1.17454 0.81387 0.72447 0.81602 0.89295 0.81287 0.83060 0.09427 0.11389 0.26045 1.17438 0.81404 0.75589 0.35757 0.86919 0.82592 0.89603 -0.19164 0.04503 -0.15647 1.17469 0.81387 0.73190 0.85103 0.76092 0.83734 0.87567 0.11466 0.13563 0.24974 1.17441 0.81405 0.75539 0.55751 0.91405 0.80628 0.88696 0.09537 0.22626 0.18774 1.17438 0.81404 0.75368 0.54697 0.92417 0.79799 0.88980 0.09199 0.18065 0.15719 1.17442 0.81415 0.75697 0.51980 0.91621 0.79881 0.88942 0.05384 0.17059 0.11824 1.17442 0.81414 0.75675 0.52550 0.90906 0.80370 0.89228 -0.00649 0.21613 0.13841 1.17444 0.81416 0.75788 0.53530 0.93512 0.79251 0.86960 0.14265 0.17513 0.03611 0.50782 0.17459 0.50635 0.15431 0.51529 0.24760 0.51529 0.24730 0.51518 0.25065 0.51520 0.25263 0.51508 0.24952 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl C C C C C C C C H H H H H H H -0.027671 0.052625 0.029270 -0.533923 0.610077 -0.545434 -0.418010 -0.330872 -0.212450 -0.223893 -0.232909 0.317595 0.339335 0.237112 0.237415 0.234162 0.232169 0.235403 0.00000 -1.16414068e+00 -2.42503234e-01 1.62284986e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9590 -0.6164 0.0412 3.0227 -85.0174 -89.0409 -81.7903 0.7100 -1.6418 8.1725 0.2655 -3.7580 3.4925 0.7100 -1.6418 8.1725 -198.2848 -3.7531 -5.7096 -51.0118 -6.6290 -1.5832 -55.4878 -1.9204 -0.5882 -0.6239 -2611.5647 -713.4262 -540.8505 9.3949 -55.8121 -27.8107 121.3574 -45.0897 135.0573 -580.4922 -529.5022 -193.6734 73.2765 -10.9578 -6.7904 0 -1688.5513697 3.823E-9 5.237E-5 0.1973889,-2.7940028,2.596614,0.527844,-1.2206178,6.0760418 C01 [X(C8H7Cl3)] -1.1641407 -0.2425032 0.0162285 @ 0.000018747 -0.000084944 0.000028477 0.000069896 0.000052808 0.000015051 0.000001397 0.000015617 -0.000010453 -0.000141560 0.000139106 0.000039942 0.000125698 -0.000031234 -0.000176383 -0.000105195 -0.000071105 -0.000076985 -0.000014696 -0.000008085 0.000073126 0.000024084 -0.000002774 0.000084769 0.000005187 0.000022184 0.000014175 -0.000029990 0.000015363 0.000033657 0.000010210 -0.000015729 -0.000017869 0.000012755 -0.000038341 0.000011182 -0.000005554 -0.000016052 -0.000023171 -0.000004833 0.000015842 -0.000001781 0.000018953 0.000004314 -0.000004730 0.000008493 0.000004994 0.000006958 0.000005069 -0.000002320 -0.000000485 0.000001340 0.000000355 0.000004520 202.44459999999992 AuxInfo=1/0/N:11,9,10,7,8,5,4,6,1,2,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClCC3CC3C3C3C3C3HHHHHHH/rB:;;s1;s4;s2s3s4;s5;s5;s7;s8;s9s10;s4;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000224761 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.44459999999992 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,4,6,1,2,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClCC3CC3C3C3C3C3HHHHHHH/rB:;;s1;s4;s2s3s4;s5;s5;s7;s8;s9s10;s4;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1449.inp" -scrdir="/scratch/" chk=000224761-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 000224761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000062 0.027960 0.011700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.675180e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.6923495262 148 328 148 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.44459999999992 AuxInfo=1/0/N:11,9,10,7,8,5,4,6,1,2,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClCC3CC3C3C3C3C3HHHHHHH/rB:;;s1;s4;s2s3s4;s5;s5;s7;s8;s9s10;s4;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.330171 0.000000 4.509543 3.039342 0.000000 1.925221 2.821148 2.781532 0.000000 2.806823 4.220546 3.179992 1.510913 0.000000 2.778879 1.860967 1.880070 1.533570 2.568069 0.000000 3.832550 5.205070 3.833306 2.524034 1.416322 3.689766 0.000000 3.351480 4.909189 3.741122 2.557471 1.419180 3.135836 2.447482 0.000000 4.982351 6.517510 4.798017 3.828556 2.454758 4.874672 1.412534 2.826674 0.000000 4.619387 6.280145 4.721259 3.847042 2.452622 4.466323 2.823233 1.409421 2.447213 0.000000 5.308803 6.977433 5.179633 4.346802 2.836143 5.191419 2.447195 2.449023 1.412921 1.415761 0.000000 2.435863 2.923642 3.050339 1.100563 2.176432 2.171181 2.620107 3.474858 4.030955 4.628961 4.853241 0.000000 2.981788 2.416607 2.429880 2.218511 2.901286 1.096681 4.211784 2.950444 5.220847 4.265182 5.244471 3.109301 0.000000 4.050894 5.157056 4.004480 2.719613 2.178763 3.930802 1.096356 3.441362 2.177360 3.919589 3.439843 2.347045 4.675473 0.000000 3.194759 4.626134 3.871914 2.780147 2.185174 2.972627 3.442973 1.096071 3.922456 2.171798 3.439536 3.847522 2.429862 4.350224 0.000000 5.861428 7.339834 5.551229 4.699136 3.444942 5.783153 2.175971 3.921878 1.095211 3.441318 2.179249 4.705250 6.223776 2.504107 5.017620 0.000000 5.308832 6.966722 5.437715 4.728655 3.444139 5.168310 3.918575 2.173534 3.439701 1.095360 2.179879 5.600664 4.761588 5.014931 2.497488 4.346767 0.000000 6.350841 8.056893 6.131038 5.442268 3.931629 6.254405 3.440530 3.440994 2.179451 2.181539 1.095487 5.927217 6.259272 4.345320 4.342499 2.512368 2.511402 0.000000 C8H7Cl3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.44459999999992 AuxInfo=1/0/N:11,9,10,7,8,5,4,6,1,2,3/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClCC3CC3C3C3C3C3HHHHHHH/rB:;;s1;s4;s2s3s4;s5;s5;s7;s8;s9s10;s4;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 1.0915606 0.4671293 0.3748467 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= 4278 NPrTT= 20349 LenC2= 3856 LenP2D= 12552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1688.42672703836 -1688.45469671998 -0.027969681618 -1688.52316351073 -0.068466790757 -1688.53836152824 -0.015198017510 -1688.55039402527 -0.012032497026 -1688.55121332675 -0.000819301475 -1688.55132802655 -0.000114699802 -1688.55133527973 -0.000007253180 -1688.55139344392 -0.000058164197 -1688.55139307983 0.000000364093 -1688.55139375633 -0.000000676499 -1688.55139392035 -0.000000164024 -1688.55139393799 -0.000000017634 -1688.55139393812 -0.000000000138 -1688.55139393814 -0.000000000011 -1688.55139393817 -0.000000000036 -1688.55139394 16 1.683022204189e+03 -5.685233059520e+03 1.468967111866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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=62451350. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.83D-15 1.75D-09 XBig12= 2.65D+02 8.36D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.83D-15 1.75D-09 XBig12= 4.49D+01 1.54D+00. 54 vectors produced by pass 2 Test12= 8.83D-15 1.75D-09 XBig12= 2.67D-01 9.94D-02. 54 vectors produced by pass 3 Test12= 8.83D-15 1.75D-09 XBig12= 1.75D-04 1.69D-03. 45 vectors produced by pass 4 Test12= 8.83D-15 1.75D-09 XBig12= 5.78D-08 2.36D-05. 6 vectors produced by pass 5 Test12= 8.83D-15 1.75D-09 XBig12= 7.14D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.75D-09 XBig12= 1.88D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.833 19.705 93.907 2.377 -6.273 91.911 257.754 55.828 176.365 5.795 -21.225 184.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT564.900S Fri Dec 1 22:44:46 2017 -100.71514 -100.71385 -100.69880 -10.03483 -9.99786 -9.94277 -9.92728 -9.92691 -9.92540 -9.92462 -9.92452 -9.19377 -9.19263 -9.17731 -7.02004 -7.01900 -7.00564 -7.00551 -7.00442 -7.00422 -7.00330 -6.98959 -6.98910 -0.84295 -0.79982 -0.76991 -0.75411 -0.70696 -0.69466 -0.65555 -0.58902 -0.56522 -0.54002 -0.48836 -0.44980 -0.43789 -0.43226 -0.41402 -0.40593 -0.39266 -0.38013 -0.36665 -0.33786 -0.32813 -0.31947 -0.29370 -0.28353 -0.27862 -0.27262 -0.26692 -0.26192 -0.24488 -0.23687 -0.09001 -0.06924 -0.05667 -0.03714 -0.00500 0.07555 0.07949 0.08161 0.10628 0.11733 0.12771 0.13446 0.14591 0.17180 0.18623 0.20726 0.21987 0.25107 0.25417 0.26328 0.27926 0.28566 0.29690 0.32125 0.32374 0.33043 0.34379 0.35430 0.35995 0.37177 0.38578 0.38823 0.40134 0.41080 0.41784 0.42882 0.46329 0.48053 0.48861 0.51928 0.57862 0.58503 0.59515 0.60528 0.62771 0.63010 0.64434 0.64993 0.66725 0.69471 0.70944 0.71452 0.73608 0.78776 0.78981 0.85152 0.86428 0.89757 0.90952 0.92292 0.95256 0.99560 1.00227 1.01744 1.06730 1.08977 1.12386 1.16412 1.21687 1.28422 1.30259 1.47516 5.84973 5.87026 5.88069 5.88301 5.89988 5.91008 5.91074 5.92877 5.94824 8.57694 8.67083 8.74792 22.27709 22.44939 22.51948 22.53509 22.58950 22.63263 22.66255 22.75621 217.44691 217.54518 217.63209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl C C C C C C C C H H H H H H H -0.027681 0.052662 0.029260 -0.534036 0.610187 -0.545434 -0.417888 -0.330946 -0.212476 -0.223890 -0.232893 0.317619 0.339323 0.237072 0.237419 0.234164 0.232149 0.235388 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl C C C C C C C C -0.027681 0.052662 0.029260 -0.216416 0.610187 -0.206111 -0.180816 -0.093527 0.021688 0.008259 0.002496 0.00000 -1.16858578e+00 -2.04260663e-01 -8.33168812e-02 1.47832646e+02 1.97049403e+01 9.39074700e+01 2.37741366e+00 -6.27348460e+00 9.19110025e+01 -9.0061 -0.0024 -0.0019 0.0029 7.0741 9.8252 29.7539 47.7578 74.3873 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 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|A|A|A|A|A|A|A|A|A|A|A|A 29.6626 47.7080 74.3667 151.6148 167.3170 214.4117 239.2011 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