Gaussian 09 GINC-KIMIK2025 CBGUSER 000287359 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.9024999999999 0 1 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1/rA:17ClClClClOO1O1NC3C3C3C3C3C3C3C3H/rB:;;;;;;s5;;s9;s6s8s9;s7s8s10;s1s9;s2s10;s3s13;s4s14s15;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16435.inp" -scrdir="/scratch/" chk=000287359.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 000287359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 5 5 6 7 8 8 9 9 9 10 10 13 14 15 13 14 15 16 8 17 11 12 11 12 10 11 13 12 14 15 16 16 1.6945 1.6945 1.6989 1.6989 1.3898 1.0229 1.1936 1.1936 1.4621 1.4621 1.4211 1.5054 1.3792 1.5054 1.3792 1.4219 1.4219 1.394 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 8 5 5 11 10 10 11 9 9 12 6 6 8 7 7 8 1 1 9 2 2 10 3 3 13 4 4 14 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 11 12 12 11 13 13 12 14 14 8 9 9 8 10 10 9 15 15 10 16 16 13 16 16 14 15 15 104.3504 117.3096 117.3097 113.1406 109.7874 121.0356 129.1763 109.7874 121.0357 129.1762 126.4019 130.588 102.8867 126.4017 130.5882 102.8867 121.0723 120.6025 118.3251 121.0722 120.6026 118.3251 119.1958 120.1656 120.6386 119.1958 120.1655 120.6386 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 17 17 5 5 12 12 5 5 11 11 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 1 1 9 9 2 2 10 10 3 3 13 13 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 12 6 9 6 9 7 10 7 10 12 14 12 14 6 8 6 8 1 15 1 15 7 8 7 8 2 16 2 16 3 16 3 16 4 15 4 15 4 14 4 14 110.0746 -110.0729 -29.9106 153.7892 -171.3737 12.3261 29.9095 -153.7888 171.3726 -12.3257 0.0007 179.7268 -179.7262 -0.0001 176.7412 -7.1804 -3.5606 172.5177 179.8352 -0.2822 0.1667 -179.9507 -176.7408 7.1793 3.562 -172.5179 -179.8355 0.2817 -0.1681 179.9491 0.2247 -179.835 -179.6584 0.2819 -0.2229 179.837 179.6605 -0.2796 -0.0014 179.9382 -179.9412 -0.0016 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 98 102 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 17 17 17 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= 6555 NPrTT= 32213 LenC2= 5475 LenP2D= 17522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.47D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.00778 0.01038 0.01429 0.01480 0.01609 0.01709 0.01966 0.01993 0.02001 0.02154 0.02159 0.02314 0.04271 0.17455 0.21454 0.23457 0.24847 0.24987 0.24996 0.24999 0.25000 0.25000 0.25000 0.25002 0.25418 0.25441 0.26960 0.30641 0.31654 0.34996 0.36020 0.36210 0.36273 0.36555 0.38438 0.40275 0.42649 0.44143 0.45862 0.46576 0.47629 0.49985 1.00972 1.08118 RFO step: Lambda=-7.03952538D-07. 1 2 0.00075859 0.00000073 0.00000769 0.00000767 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 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 3.38799 3.38799 3.38903 3.38903 2.67738 1.88607 2.35414 2.35414 2.70630 2.70630 2.68882 2.84488 2.64664 2.84488 2.64664 2.68984 2.68984 2.67995 1.85312 2.11909 2.11909 2.00031 1.90497 2.11124 2.26696 1.90497 2.11124 2.26696 2.19445 2.28292 1.80571 2.19445 2.28292 1.80571 2.11302 2.10178 2.06839 2.11302 2.10177 2.06839 2.08798 2.09166 2.10355 2.08798 2.09166 2.10355 1.73773 -1.73771 -0.25220 2.90366 -3.08114 0.07472 0.25197 -2.90363 3.08092 -0.07469 0.00005 3.13764 -3.13757 0.00002 3.11416 -0.04273 -0.03187 3.09442 3.13729 -0.00444 0.00059 -3.14114 -3.11397 0.04265 0.03210 -3.09447 -3.13729 0.00441 -0.00063 3.14107 0.00443 -3.13733 -3.13703 0.00441 -0.00445 3.13729 3.13704 -0.00441 -0.00001 3.14144 -3.14144 0.00001 -0.00007 -0.00007 -0.00009 -0.00009 -0.00006 -0.00008 0.00014 0.00014 0.00010 0.00010 -0.00017 -0.00003 -0.00002 -0.00003 -0.00002 0.00017 0.00017 0.00000 0.00019 0.00006 0.00005 -0.00011 0.00004 0.00008 -0.00011 0.00004 0.00008 -0.00011 -0.00007 0.00005 0.00002 -0.00007 0.00005 0.00002 0.00011 -0.00003 -0.00008 0.00011 -0.00003 -0.00008 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00016 -0.00016 -0.00026 -0.00026 -0.00031 -0.00023 -0.00004 -0.00004 0.00010 0.00010 0.00001 0.00008 0.00005 0.00008 0.00005 0.00026 0.00026 0.00009 -0.00030 0.00003 0.00003 0.00002 0.00003 0.00008 -0.00010 0.00002 0.00008 -0.00010 0.00001 0.00008 -0.00009 0.00001 0.00008 -0.00009 0.00012 -0.00003 -0.00009 0.00012 -0.00003 -0.00009 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00037 0.00037 0.00103 0.00109 0.00034 0.00040 -0.00105 -0.00109 -0.00036 -0.00040 0.00000 0.00020 -0.00020 0.00000 -0.00017 -0.00024 0.00005 -0.00001 0.00009 0.00014 -0.00015 -0.00011 0.00019 0.00023 -0.00003 0.00001 -0.00009 -0.00014 0.00015 0.00010 -0.00019 -0.00010 -0.00024 -0.00014 0.00019 0.00009 0.00024 0.00014 0.00000 0.00010 -0.00010 0.00000 -0.00031 -0.00031 -0.00036 -0.00036 -0.00015 -0.00004 0.00008 0.00008 0.00028 0.00028 -0.00050 -0.00013 -0.00014 -0.00013 -0.00014 0.00030 0.00030 -0.00006 0.00158 0.00029 0.00028 -0.00037 0.00010 0.00024 -0.00034 0.00010 0.00025 -0.00034 -0.00027 0.00018 0.00010 -0.00027 0.00018 0.00010 0.00044 -0.00015 -0.00029 0.00044 -0.00015 -0.00029 0.00005 -0.00009 0.00005 0.00005 -0.00009 0.00005 -0.00035 0.00030 0.00136 0.00037 0.00064 -0.00035 -0.00050 -0.00048 0.00022 0.00024 -0.00020 0.00042 -0.00070 -0.00008 -0.00075 0.00031 -0.00019 0.00087 0.00119 -0.00023 0.00057 -0.00084 0.00001 0.00000 -0.00068 -0.00069 -0.00120 0.00033 -0.00044 0.00109 0.00020 -0.00113 0.00161 0.00028 -0.00014 0.00125 -0.00166 -0.00028 0.00003 -0.00136 0.00136 -0.00003 -0.00047 -0.00047 -0.00062 -0.00062 -0.00047 -0.00027 0.00003 0.00003 0.00038 0.00038 -0.00048 -0.00005 -0.00009 -0.00005 -0.00009 0.00057 0.00057 0.00003 0.00128 0.00035 0.00035 -0.00031 0.00013 0.00032 -0.00045 0.00013 0.00032 -0.00045 -0.00026 0.00025 0.00002 -0.00026 0.00025 0.00001 0.00057 -0.00018 -0.00038 0.00057 -0.00018 -0.00038 0.00005 -0.00011 0.00006 0.00005 -0.00011 0.00006 -0.00072 0.00066 0.00238 0.00146 0.00099 0.00006 -0.00154 -0.00157 -0.00014 -0.00017 -0.00020 0.00062 -0.00089 -0.00008 -0.00091 0.00008 -0.00013 0.00086 0.00128 -0.00009 0.00042 -0.00095 0.00020 0.00023 -0.00071 -0.00068 -0.00130 0.00019 -0.00029 0.00120 0.00001 -0.00122 0.00137 0.00014 0.00005 0.00134 -0.00142 -0.00014 0.00003 -0.00126 0.00126 -0.00003 3.38752 3.38752 3.38841 3.38841 2.67691 1.88580 2.35417 2.35417 2.70669 2.70668 2.68834 2.84483 2.64654 2.84483 2.64654 2.69041 2.69041 2.67998 1.85440 2.11944 2.11944 2.00000 1.90510 2.11157 2.26651 1.90510 2.11157 2.26651 2.19419 2.28317 1.80573 2.19419 2.28317 1.80573 2.11359 2.10159 2.06800 2.11359 2.10159 2.06800 2.08803 2.09155 2.10361 2.08803 2.09155 2.10361 1.73701 -1.73704 -0.24982 2.90511 -3.08016 0.07477 0.25043 -2.90520 3.08077 -0.07485 -0.00014 3.13826 -3.13846 -0.00005 3.11325 -0.04265 -0.03200 3.09528 3.13857 -0.00453 0.00101 3.14109 -3.11377 0.04288 0.03138 -3.09515 -3.13859 0.00460 -0.00092 -3.14092 0.00444 -3.13855 -3.13566 0.00455 -0.00439 3.13863 3.13562 -0.00455 0.00002 3.14018 -3.14018 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000063 0.002277 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.149661e-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 5 5 6 7 8 8 9 9 9 10 10 13 14 15 13 14 15 16 8 17 11 12 11 12 10 11 13 12 14 15 16 16 1.7928 1.7928 1.7934 1.7934 1.4168 0.9981 1.2458 1.2458 1.4321 1.4321 1.4229 1.5054 1.4005 1.5054 1.4005 1.4234 1.4234 1.4182 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 8 5 5 11 10 10 11 9 9 12 6 6 8 7 7 8 1 1 9 2 2 10 3 3 13 4 4 14 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 11 12 12 11 13 13 12 14 14 8 9 9 8 10 10 9 15 15 10 16 16 13 16 16 14 15 15 106.1757 121.4147 121.4149 114.6093 109.1468 120.9654 129.8874 109.1468 120.9654 129.8874 125.7326 130.8016 103.4597 125.7327 130.8017 103.4597 121.0673 120.4229 118.5098 121.0674 120.4228 118.5098 119.6323 119.8433 120.5243 119.6323 119.8433 120.5243 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 17 17 5 5 12 12 5 5 11 11 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 1 1 9 9 2 2 10 10 3 3 13 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 12 6 9 6 9 7 10 7 10 12 14 12 14 6 8 6 8 1 15 1 15 7 8 7 8 2 16 2 16 3 16 3 16 4 15 4 15 4 14 4 99.5644 -99.5633 -14.4501 166.3674 -176.5365 4.2809 14.437 -166.3656 176.5235 -4.2792 0.003 179.7736 -179.7694 0.0012 178.4284 -2.4482 -1.826 177.2975 179.7537 -0.2543 0.0339 180.0259 -178.4173 2.4434 1.8391 -177.3002 -179.7534 0.2528 -0.0359 -180.0297 0.2536 -179.7556 -179.7384 0.2524 -0.2547 179.7537 179.7391 -0.2524 -0.0003 179.9912 -179.9911 -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 0 299.9024999999999 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1/rA:17ClClClClOO1O1NC3C3C3C3C3C3C3C3H/rB:;;;;;;s5;;s9;s6s8s9;s7s8s10;s1s9;s2s10;s3s13;s4s14s15;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.232354 0.000000 3.113427 5.387249 0.000000 5.387246 3.113432 3.101395 0.000000 5.635207 5.635202 7.543131 7.543134 0.000000 3.123734 6.233592 5.768743 6.910816 2.876872 0.000000 6.233595 3.123733 6.910817 5.768747 2.876868 4.669179 0.000000 4.603975 4.603974 6.273334 6.273333 1.389844 2.373499 2.373499 0.000000 2.680720 4.005373 3.964114 4.485708 3.586381 2.455428 3.558718 2.320729 0.000000 4.005374 2.680718 4.485707 3.964114 3.586381 3.558718 2.455430 2.320730 1.421094 0.000000 3.217411 5.055787 5.300930 5.972305 2.435961 1.193577 3.580386 1.462067 1.505445 2.394654 0.000000 5.055789 3.217407 5.972304 5.300930 2.435963 3.580388 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3.204468 6.383278 5.913879 7.078823 2.918152 0.000000 6.383277 3.204475 7.078824 5.913882 2.918135 4.725398 0.000000 4.684605 4.684608 6.380620 6.380621 1.416806 2.384671 2.384672 0.000000 2.786997 4.116364 4.080890 4.605560 3.660852 2.503842 3.604556 2.306723 0.000000 4.116364 2.786997 4.605561 4.080890 3.660850 3.604556 2.503843 2.306723 1.422864 0.000000 3.313072 5.150041 5.419313 6.090125 2.484646 1.245755 3.597500 1.432114 1.505445 2.386638 0.000000 5.150042 3.313072 6.090127 5.419313 2.484648 3.597504 1.245756 1.432114 2.386639 1.505446 2.410404 0.000000 1.792849 4.656913 2.786871 4.115879 5.000157 3.220465 4.889304 3.684509 1.400540 2.456969 2.632884 3.719631 0.000000 4.656914 1.792848 4.115880 2.786870 5.000154 4.889304 3.220468 3.684510 2.456969 1.400540 3.719630 2.632884 2.864074 0.000000 2.797299 4.119672 1.793396 2.785455 6.057516 4.615542 5.291943 4.674949 2.427066 2.812208 3.881070 4.298962 1.423403 2.467351 0.000000 4.119674 2.797297 2.785455 1.793396 6.057514 5.291942 4.615544 4.674950 2.812208 2.427066 4.298961 3.881071 2.467351 1.423403 1.418170 0.000000 6.191185 6.191203 8.207217 8.207225 0.998063 3.276201 3.276235 1.947137 4.156734 4.156739 2.960047 2.960042 5.473339 5.473350 6.539207 6.539212 0.000000 0.4230085 0.3144666 0.1805210 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= 183 184 184 184 184 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 6555 NPrTT= 32213 LenC2= 5437 LenP2D= 17327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.93D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 184 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2424.67531141409 -2423.96681538266 0.708496031430 -2424.81161100781 -0.844795625158 -2424.89888079506 -0.087269787243 -2424.96498039368 -0.066099598622 -2424.97434038305 -0.009359989371 -2424.97590106417 -0.001560681121 -2424.97621551216 -0.000314447988 -2424.97623000765 -0.000014495487 -2424.97623699596 -0.000006988316 -2424.97623794111 -0.000000945146 -2424.97634091289 -0.000102971786 -2424.97634130236 -0.000000389470 -2424.97634095319 0.000000349173 -2424.97634137152 -0.000000418326 -2424.97634138556 -0.000000014043 -2424.97634138597 -0.000000000414 -2424.97634138603 -0.000000000057 -2424.97634138609 -0.000000000060 -2424.97634138611 -0.000000000016 -2424.97634139 20 2.418643241818e+03 -8.891217796877e+03 2.472272581867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739230. IVT= 133820 IEndB= 133820 NGot= 939524096 MDV= 760492207 LenX= 760492207 LenY= 760454130 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.90439883e-01 -5.67560460e-05 -5.67642141e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 8 8 8 7 6 6 6 6 6 6 6 6 1 0.000807698 0.052583763 -0.000197760 0.000798287 -0.052583799 -0.000198713 0.043937592 0.025393222 0.001394859 0.043931933 -0.025401560 0.001393563 -0.040764001 0.000003619 -0.019609808 -0.031961608 0.072945357 0.005360913 -0.031974981 -0.072938798 0.005358312 0.028683428 -0.000003017 0.009248200 -0.013967615 -0.012237727 0.000649887 -0.013965446 0.012240745 0.000648916 0.031739036 -0.080250876 -0.011363352 0.031752831 0.080244834 -0.011357526 0.005474596 -0.033651336 0.000270478 0.005481179 0.033650097 0.000269004 -0.033131593 -0.005840477 -0.001129120 -0.033129448 0.005846491 -0.001126132 0.006288113 -0.000000540 0.020388278 0.080250876 0.030445356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2425.00643802762 -2425.00648926520 -0.000051237585 -2425.00648237801 0.000006887199 -2425.00649090714 -0.000008529134 -2425.00649100518 -0.000000098037 -2425.00649108022 -0.000000075044 -2425.00649108058 -0.000000000357 -2425.00649108066 -0.000000000085 -2425.00649108068 -0.000000000022 -2425.00649108066 0.000000000024 -2425.00649108 10 2.417382741191e+03 -8.816761539131e+03 2.435730479610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739230. IVT= 133820 IEndB= 133820 NGot= 939524096 MDV= 760492207 LenX= 760492207 LenY= 760454130 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -100.752832 -100.752831 -100.746978 -100.746978 -18.855525 -18.800268 -18.800267 -14.126128 -10.061827 -10.061803 -10.034583 -10.034301 -10.031806 -10.031784 -9.990421 -9.990147 -9.231635 -9.231591 -9.225705 -9.225696 -7.058179 -7.058176 -7.052302 -7.052301 -7.043623 -7.043618 -7.042410 -7.042399 -7.037825 -7.037825 -7.036336 -7.036335 -1.061802 -1.003021 -0.997562 -0.904711 -0.880629 -0.853512 -0.831444 -0.809112 -0.792451 -0.730123 -0.715842 -0.658384 -0.629069 -0.602917 -0.567966 -0.521747 -0.510064 -0.502020 -0.471257 -0.458733 -0.446708 -0.431460 -0.423359 -0.422231 -0.402860 -0.397729 -0.392935 -0.392545 -0.366082 -0.346079 -0.328169 -0.323627 -0.321727 -0.310850 -0.305375 -0.302178 -0.288481 -0.276860 -0.274168 -0.264540 -0.262049 -0.246971 -0.155591 -0.115466 -0.105225 -0.061916 -0.056227 -0.038077 -0.019813 -0.014979 -0.010772 0.042800 0.058267 0.100374 0.126991 0.143446 0.154018 0.182686 0.189052 0.196944 0.205501 0.218155 0.233718 0.248281 0.271099 0.276706 0.284585 0.292983 0.297820 0.310748 0.320566 0.334563 0.345526 0.356076 0.364729 0.369761 0.376392 0.385345 0.391799 0.416119 0.424669 0.472510 0.483153 0.490855 0.493965 0.505895 0.518907 0.523397 0.534774 0.574620 0.583181 0.595060 0.613493 0.619025 0.623484 0.636752 0.657190 0.681109 0.687061 0.701531 0.709128 0.714699 0.728443 0.730972 0.763246 0.765651 0.774110 0.784898 0.804125 0.815194 0.853779 0.860089 0.885710 0.886478 0.914354 0.925914 0.942938 0.974553 0.995836 1.036177 1.037465 1.081677 1.113349 1.157301 1.179060 1.254903 1.331553 1.585567 1.664244 1.707289 5.799439 5.803676 5.829402 5.835943 5.844589 5.850613 5.863538 5.865823 5.880581 5.886589 5.908644 5.967694 8.648673 8.811498 8.877469 8.927715 22.155558 22.445521 22.480946 22.519473 22.521688 22.628479 22.635171 22.752012 31.402808 41.415157 41.501289 41.525645 217.537789 217.720953 217.796529 217.844363 137.016731 137.016884 137.016781 137.016812 29.118258 29.116500 29.116755 22.045343 15.954322 15.956865 15.956079 15.955230 15.953789 15.956274 15.951816 15.951070 21.398474 21.398427 21.398560 21.398551 20.478328 20.478392 20.478381 20.478387 20.497943 20.498050 20.498830 20.499075 20.497864 20.497872 20.499285 20.499308 2.369260 2.675018 2.727589 1.863260 2.120139 2.398552 2.584000 3.031400 2.529614 2.273113 2.401969 2.102245 2.047703 1.810328 1.974382 1.793985 1.587403 1.904933 1.686504 1.870948 2.258718 1.544953 2.270811 2.248611 2.424074 2.223374 1.981549 1.597082 1.756781 1.931694 2.263923 2.352623 2.337341 2.147147 2.467453 2.484772 2.677187 2.266854 2.437477 2.055192 2.065720 2.550453 2.009631 1.909235 2.792547 2.035718 2.840454 2.758708 3.184774 2.536334 2.615718 2.319720 2.180875 2.583060 1.623654 1.975568 2.382625 1.977559 1.784433 1.977542 1.240990 1.779130 1.511510 1.284096 1.416037 2.436576 2.088890 2.386984 1.818601 2.180788 2.232134 1.477912 1.526366 2.018366 2.465287 2.132814 2.278918 3.005791 1.669060 1.550876 1.897200 3.009768 2.711319 2.943811 2.954571 2.819493 2.524815 2.386883 1.763688 3.030415 2.331227 3.224288 3.079393 2.972302 2.938218 3.059259 3.167570 2.937087 2.934887 2.738580 3.044732 2.896762 2.661778 2.601181 2.643572 2.406130 2.848862 2.612300 2.841991 3.160033 2.619694 2.414543 2.715898 2.829236 2.905975 3.075831 3.276752 2.928286 3.049162 2.995936 2.992378 3.522037 3.604458 3.520698 4.085323 4.316528 4.077180 4.933424 5.124055 5.237876 16.521976 16.518217 16.515017 16.574029 16.519904 16.512223 16.511959 16.576278 16.563966 16.590655 16.523185 16.495183 34.807240 34.886315 34.928011 34.934830 57.411373 57.402619 57.410407 57.403613 57.401041 57.392168 57.400702 57.390604 80.072798 105.850616 105.842340 105.841323 561.785173 561.983142 562.065679 562.119890 2.417382741191D+03 PT1148.800S 2018-04-15T12:30:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl O O O N C C C C C C C C H 0.141231 0.141231 0.128494 0.128493 -0.349415 -0.115899 -0.115899 -0.200301 0.408722 0.408726 0.135036 0.135035 -0.454750 -0.454751 -0.159932 -0.159928 0.383908 0.00000 -18.80027 -18.80027 -14.12613 -10.06183 -10.06180 -10.03458 -10.03430 -10.03181 -10.03178 -9.99042 -9.99015 -9.23163 -9.23159 -9.22570 -9.22570 -7.05818 -7.05818 -7.05230 -7.05230 -7.04362 -7.04362 -7.04241 -7.04240 -7.03782 -7.03782 -7.03634 -7.03633 -1.06180 -1.00302 -0.99756 -0.90471 -0.88063 -0.85351 -0.83144 -0.80911 -0.79245 -0.73012 -0.71584 -0.65838 -0.62907 -0.60292 -0.56797 -0.52175 -0.51006 -0.50202 -0.47126 -0.45873 -0.44671 -0.43146 -0.42336 -0.42223 -0.40286 -0.39773 -0.39293 -0.39254 -0.36608 -0.34608 -0.32817 -0.32363 -0.32173 -0.31085 -0.30537 -0.30218 -0.28848 -0.27686 -0.27417 -0.26454 -0.26205 -0.24697 -0.15559 -0.11547 -0.10523 -0.06192 -0.05623 -0.03808 -0.01981 -0.01498 -0.01077 0.04280 0.05827 0.10037 0.12699 0.14345 0.15402 0.18269 0.18905 0.19694 0.20550 0.21815 0.23372 0.24828 0.27110 0.27671 0.28458 0.29298 0.29782 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5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S 0.74386 1.22397 0.97533 1.00899 1.10375 0.91296 1.80469 1.78006 1.80204 0.22636 0.22900 0.22738 0.95732 0.63589 0.91394 0.91308 0.51135 0.93973 0.74386 1.22397 0.97533 1.00899 1.10375 0.91296 1.80469 1.78006 1.80204 0.22636 0.22900 0.22738 0.95732 0.63589 0.91394 0.91308 0.51135 0.93972 0.74386 1.22397 0.97523 1.00928 1.10107 0.91621 1.78622 1.79847 1.80217 0.22838 0.22715 0.22748 0.71604 0.87503 0.91463 0.61216 0.81137 0.94704 0.74386 1.22397 0.97523 1.00928 1.10107 0.91621 1.78623 1.79846 1.80217 0.22838 0.22715 0.22748 0.71609 0.87497 0.91463 0.61222 0.81130 0.94704 1.13254 0.85916 0.96981 0.94088 0.84220 1.40467 1.12662 0.18599 0.50856 0.35968 1.13258 0.85906 0.98518 0.85453 1.29105 1.08253 0.98458 0.38934 0.22887 0.34392 1.13258 0.85906 0.98518 0.85453 1.29102 1.08256 0.98457 0.38931 0.22890 0.34392 1.15936 0.83085 0.84034 0.71272 0.82727 0.99524 1.18750 0.10018 0.08969 0.44087 1.17427 0.81382 0.74725 0.48049 0.90601 0.90813 0.81605 -0.07871 -0.36270 0.21969 1.17427 0.81382 0.74726 0.48049 0.90601 0.90813 0.81605 -0.07866 -0.36276 0.21969 1.17450 0.81395 0.79084 0.19462 0.89236 0.85158 0.75344 0.15096 0.07548 0.15846 1.17450 0.81395 0.79084 0.19462 0.89238 0.85157 0.75344 0.15095 0.07550 0.15846 1.17440 0.81385 0.73292 0.76006 0.93296 0.79674 0.82896 0.14087 -0.04183 0.23359 1.17440 0.81385 0.73292 0.76006 0.93295 0.79674 0.82896 0.14088 -0.04184 0.23359 1.17442 0.81393 0.73818 0.66957 0.82164 0.88666 0.84403 -0.02884 -0.05210 0.23775 1.17442 0.81393 0.73818 0.66957 0.82166 0.88663 0.84403 -0.02885 -0.05210 0.23775 0.47584 0.13939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl O O O N C C C C C C C C H 0.090310 0.090310 0.084243 0.084243 -0.330109 -0.151632 -0.151627 -0.184010 0.375703 0.375708 0.143803 0.143795 -0.372516 -0.372518 -0.105235 -0.105234 0.384768 0.00000 4.76331452e-01 -2.35780055e-05 -6.69869623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2107 -0.0001 -1.7026 2.0892 -113.9918 -129.7705 -114.0348 -0.0018 7.9461 -0.0006 5.2739 -10.5048 5.2309 -0.0018 7.9461 -0.0006 -211.3530 -0.0004 -0.4138 -23.0529 0.0148 -34.9645 -72.0989 0.0048 0.4422 0.0035 -3565.6914 -2688.3026 -118.7471 -0.0013 136.6276 0.0730 -0.0118 -17.3928 -0.0141 -1158.9931 -641.7267 -469.5582 -0.0200 -7.1281 0.0149 0 -2425.0064911 3.867E-9 1.42E-4 3.9209907,-7.8100343,3.8890435,-0.0013112,5.9077141,-0.0004662 C01 [X(C8H1Cl4N1O3)] 0.4763315 -0.0000236 -0.6698696 @ 0.000042039 -0.000066967 0.000020864 0.000041998 0.000066941 0.000021050 -0.000066317 -0.000057089 0.000016783 -0.000066286 0.000057129 0.000017107 0.000097678 -0.000000528 -0.000218683 -0.000100593 0.000106455 0.000028030 -0.000099886 -0.000106658 0.000014477 -0.000312602 -0.000000336 0.000086753 0.000040974 -0.000328888 0.000005940 0.000041368 0.000328699 -0.000003370 0.000284654 -0.000017850 -0.000008877 0.000282970 0.000018507 0.000026841 -0.000275098 0.000269526 -0.000043030 -0.000275173 -0.000269327 -0.000046821 0.000210298 -0.000035783 -0.000019550 0.000210308 0.000035781 -0.000019190 -0.000056332 0.000000391 0.000121677 299.9024999999999 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1/rA:17ClClClClOO1O1NC3C3C3C3C3C3C3C3H/rB:;;;;;;s5;;s9;s6s8s9;s7s8s10;s1s9;s2s10;s3s13;s4s14s15;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000287359 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8HCl4NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.9024999999999 0 1 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1/rA:17ClClClClOO1O1NC3C3C3C3C3C3C3C3H/rB:;;;;;;s5;;s9;s6s8s9;s7s8s10;s1s9;s2s10;s3s13;s4s14s15;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17104.inp" -scrdir="/scratch/" chk=000287359-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 000287359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000330 0.000142 0.002715 0.000924 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.438845e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.6418122628 194 436 194 74 74 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.9024999999999 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1/rA:17ClClClClOO1O1NC3C3C3C3C3C3C3C3H/rB:;;;;;;s5;;s9;s6s8s9;s7s8s10;s1s9;s2s10;s3s13;s4s14s15;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.449742 0.000000 3.218009 5.569067 0.000000 5.569068 3.218007 3.203065 0.000000 5.777877 5.777872 7.738202 7.738198 0.000000 3.204469 6.383278 5.913880 7.078823 2.918152 0.000000 6.383277 3.204474 7.078824 5.913882 2.918135 4.725397 0.000000 4.684605 4.684608 6.380620 6.380621 1.416806 2.384670 2.384672 0.000000 2.786998 4.116364 4.080890 4.605560 3.660852 2.503842 3.604555 2.306722 0.000000 4.116364 2.786997 4.605561 4.080890 3.660850 3.604556 2.503843 2.306723 1.422863 0.000000 3.313072 5.150040 5.419313 6.090125 2.484647 1.245756 3.597500 1.432114 1.505445 2.386637 0.000000 5.150042 3.313072 6.090127 5.419313 2.484648 3.597504 1.245756 1.432114 2.386638 1.505446 2.410403 0.000000 1.792849 4.656914 2.786871 4.115880 5.000157 3.220465 4.889304 3.684508 1.400540 2.456969 2.632883 3.719631 0.000000 4.656914 1.792849 4.115879 2.786870 5.000154 4.889304 3.220468 3.684510 2.456969 1.400540 3.719630 2.632884 2.864074 0.000000 2.797299 4.119672 1.793397 2.785455 6.057515 4.615542 5.291942 4.674949 2.427066 2.812207 3.881069 4.298961 1.423403 2.467350 0.000000 4.119674 2.797298 2.785455 1.793396 6.057514 5.291941 4.615544 4.674949 2.812207 2.427066 4.298960 3.881070 2.467351 1.423402 1.418169 0.000000 6.191185 6.191203 8.207217 8.207225 0.998063 3.276200 3.276235 1.947137 4.156734 4.156740 2.960048 2.960042 5.473339 5.473351 6.539206 6.539211 0.000000 C8HCl4NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.9024999999999 AuxInfo=1/0/N:9,10,13,14,15,16,11,12,1,2,3,4,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1/rA:17ClClClClOO1O1NC3C3C3C3C3C3C3C3H/rB:;;;;;;s5;;s9;s6s8s9;s7s8s10;s1s9;s2s10;s3s13;s4s14s15;s5;/rC:;;;;;;;;;;;;;;;;; 0.4230085 0.3144665 0.1805210 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= 6555 NPrTT= 32213 LenC2= 5437 LenP2D= 17327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.93D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 184 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2424.70356953886 -2423.87335659793 0.830212940928 -2424.50445191361 -0.631095315686 -2424.95088854303 -0.446436629414 -2424.94597346654 0.004915076485 -2424.94098386550 0.004989601040 -2425.00530418590 -0.064320320394 -2425.00612797557 -0.000823789670 -2425.00621742070 -0.000089445138 -2425.00623657239 -0.000019151685 -2425.00623739220 -0.000000819815 -2425.00649260425 -0.000255212050 -2425.00649302029 -0.000000416038 -2425.00649291292 0.000000107367 -2425.00649305726 -0.000000144338 -2425.00649306095 -0.000000003685 -2425.00649306191 -0.000000000964 -2425.00649306199 -0.000000000079 -2425.00649306198 0.000000000010 -2425.00649306198 -0.000000000004 -2425.00649306 20 2.417382733878e+03 -8.816761475676e+03 2.435730436473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739538. IVT= 134128 IEndB= 134128 NGot= 939524096 MDV= 760491899 LenX= 760491899 LenY= 760453822 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= 18915 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182611006. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.64D-14 1.85D-09 XBig12= 6.38D+02 1.68D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.64D-14 1.85D-09 XBig12= 3.66D+02 5.13D+00. 51 vectors produced by pass 2 Test12= 1.64D-14 1.85D-09 XBig12= 2.12D+00 3.16D-01. 51 vectors produced by pass 3 Test12= 1.64D-14 1.85D-09 XBig12= 5.78D-03 1.14D-02. 51 vectors produced by pass 4 Test12= 1.64D-14 1.85D-09 XBig12= 4.50D-06 2.91D-04. 28 vectors produced by pass 5 Test12= 1.64D-14 1.85D-09 XBig12= 8.61D-10 3.66D-06. 3 vectors produced by pass 6 Test12= 1.64D-14 1.85D-09 XBig12= 2.49D-13 7.61D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.85D-09 XBig12= 7.63D-16 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 288 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.653 0.000 196.150 1.884 0.000 52.509 398.240 0.000 481.645 1.617 0.003 77.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT900.100S 2018-04-15T12:34:40.000+02:00 -100.75283 -100.75283 -100.74698 -100.74698 -18.85553 -18.80027 -18.80027 -14.12613 -10.06183 -10.06180 -10.03458 -10.03430 -10.03181 -10.03178 -9.99042 -9.99015 -9.23163 -9.23159 -9.22570 -9.22570 -7.05818 -7.05818 -7.05230 -7.05230 -7.04362 -7.04362 -7.04241 -7.04240 -7.03783 -7.03782 -7.03634 -7.03633 -1.06180 -1.00302 -0.99756 -0.90471 -0.88063 -0.85351 -0.83144 -0.80911 -0.79245 -0.73012 -0.71584 -0.65838 -0.62907 -0.60292 -0.56797 -0.52175 -0.51006 -0.50202 -0.47126 -0.45873 -0.44671 -0.43146 -0.42336 -0.42223 -0.40286 -0.39773 -0.39294 -0.39255 -0.36608 -0.34608 -0.32817 -0.32363 -0.32173 -0.31085 -0.30538 -0.30218 -0.28848 -0.27686 -0.27417 -0.26454 -0.26205 -0.24697 -0.15559 -0.11547 -0.10523 -0.06192 -0.05623 -0.03808 -0.01981 -0.01498 -0.01077 0.04280 0.05827 0.10037 0.12699 0.14344 0.15402 0.18269 0.18905 0.19694 0.20550 0.21815 0.23372 0.24828 0.27110 0.27671 0.28459 0.29298 0.29782 0.31075 0.32057 0.33456 0.34552 0.35608 0.36473 0.36976 0.37639 0.38534 0.39180 0.41612 0.42467 0.47251 0.48315 0.49085 0.49396 0.50590 0.51891 0.52340 0.53477 0.57462 0.58318 0.59506 0.61349 0.61903 0.62348 0.63675 0.65719 0.68111 0.68706 0.70153 0.70913 0.71470 0.72844 0.73097 0.76325 0.76565 0.77411 0.78490 0.80413 0.81519 0.85378 0.86009 0.88571 0.88648 0.91435 0.92591 0.94294 0.97455 0.99583 1.03618 1.03747 1.08167 1.11335 1.15730 1.17906 1.25490 1.33155 1.58557 1.66424 1.70729 5.79944 5.80368 5.82940 5.83594 5.84459 5.85061 5.86354 5.86582 5.88058 5.88659 5.90864 5.96769 8.64867 8.81150 8.87747 8.92772 22.15556 22.44552 22.48095 22.51947 22.52169 22.62848 22.63517 22.75201 31.40281 41.41516 41.50129 41.52564 217.53779 217.72095 217.79653 217.84436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl O O O N C C C C C C C C H 0.090310 0.090310 0.084242 0.084243 -0.330108 -0.151629 -0.151623 -0.184007 0.375706 0.375708 0.143794 0.143787 -0.372519 -0.372518 -0.105233 -0.105233 0.384770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl O O O N C C C C C C C C 0.090310 0.090310 0.084242 0.084243 0.054662 -0.151629 -0.151623 -0.184007 0.375706 0.375708 0.143794 0.143787 -0.372519 -0.372518 -0.105233 -0.105233 0.00000 -4.67549553e-01 1.09697879e-05 6.76017122e-01 2.04652978e+02 -2.41459489e-05 1.96149662e+02 1.88371992e+00 2.76673795e-04 5.25086190e+01 0.0004 0.0012 0.0014 4.2034 4.3137 5.7089 56.2557 63.0908 83.1998 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 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 56.2546 63.0900 83.1994 102.7844 139.5329 156.1593 167.4997 194.5560 201.2033 202.9382 215.9306 281.1422 281.2407 305.0278 313.2485 324.0295 338.4378 360.6692 377.7578 531.5000 574.4316 589.2186 594.6227 648.7047 686.9007 716.7348 718.6623 758.7940 804.1249 828.4853 909.7390 987.3353 1083.7972 1116.0000 1187.4548 1228.1052 1327.2499 1347.5927 1384.2755 1390.0030 1559.2281 1571.8883 1655.9709 1694.1752 3470.0974 20.7709 19.5880 25.8086 9.9141 14.4496 16.5647 1.0517 23.2615 8.9263 28.1093 34.7467 19.7896 15.8490 11.9262 20.1640 26.3404 12.5077 23.3295 13.2016 11.9760 13.8078 12.9476 12.0893 13.8072 13.6932 12.0924 11.8526 12.2000 11.9868 12.9590 12.3517 12.0182 13.6771 12.1910 7.9956 3.5614 10.7423 12.0322 2.9312 2.6792 11.9492 12.0074 12.9629 12.7839 1.0686 0.0387 0.0459 0.1053 0.0617 0.1658 0.2380 0.0174 0.5188 0.2129 0.6821 0.9545 0.9216 0.7386 0.6538 1.1657 1.6295 0.8441 1.7880 1.1099 1.9933 2.6844 2.6485 2.5185 3.4233 3.8066 3.6600 3.6067 4.1386 4.5667 5.2407 6.0230 6.9027 9.4654 8.9458 6.6426 3.1648 11.1494 12.8740 3.3093 3.0499 17.1163 17.4800 20.9438 21.6187 7.5817 0.1925 0.2671 0.2368 3.2058 3.5595 0.0582 99.5111 0.4986 2.1205 0.3373 0.0001 0.6930 3.8710 4.9461 0.0015 0.0332 0.0029 0.1126 16.6878 0.1408 0.0277 0.6021 4.3292 36.8559 108.6333 12.7783 0.0091 7.2134 0.5074 1.8048 1.2602 116.5715 54.9005 28.2180 176.0372 68.3678 17.5072 186.3206 139.8955 14.3654 0.0611 8.9842 431.3432 83.6515 44.1756 17 17 17 17 8 8 8 7 6 6 6 6 6 6 6 6 1 0.00 0.00 0.40 0.00 0.00 0.40 0.00 0.00 -0.27 0.00 0.00 -0.27 -0.04 0.00 -0.41 0.00 0.00 -0.12 0.00 0.00 -0.12 0.01 0.00 -0.14 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 -0.03 0.13 0.00 -0.49 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.34 0.00 0.00 -0.34 0.00 -0.04 0.00 0.00 0.00 -0.56 0.00 0.00 0.56 0.00 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.23 0.00 0.01 0.23 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.16 0.00 0.00 0.00 -0.35 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