Gaussian 09 GINC-KIMIK2030 CBGUSER 000292998 EM64L-G09RevD.01 24-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 239.89359999999994 0 1 AuxInfo=1/0/N:12,6,9,7,11,10,8,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s5s7;s2s6;s3s8;s4s9s10;s6;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-335.inp" -scrdir="/scratch/" chk=000292998.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 000292998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 8 9 10 12 12 12 7 9 10 11 8 16 17 7 9 12 8 10 11 11 13 14 15 1.7188 1.7106 1.7099 1.7083 1.3863 1.0085 1.009 1.3986 1.4122 1.4865 1.4238 1.4193 1.3958 1.3954 1.1038 1.1042 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 16 7 7 9 1 1 6 5 5 7 2 2 6 3 3 8 4 4 9 6 6 6 13 13 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 16 17 17 9 12 12 6 8 8 7 10 10 6 11 11 8 11 11 9 10 10 13 14 15 14 15 15 120.0771 119.7754 115.1142 118.0007 123.2753 118.7239 119.7208 117.9193 122.3595 121.4885 120.8079 117.6333 119.6055 119.3875 121.0069 120.2237 119.2969 120.4791 119.9222 119.5648 120.5127 110.9904 110.9342 114.7256 106.4532 106.7033 106.5759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 9 9 12 12 7 7 12 12 7 7 7 9 9 9 1 1 6 6 5 5 7 7 2 2 6 6 3 3 8 8 5 5 5 5 6 6 6 6 6 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 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 7 10 7 10 1 8 1 8 2 11 2 11 13 14 15 13 14 15 5 10 5 10 3 11 3 11 4 10 4 10 4 9 4 9 -15.0361 168.0849 -168.7268 14.3942 179.6833 -0.5621 -0.1773 179.5773 -179.9189 0.0015 -0.0519 179.8686 120.8592 -121.0042 -0.1779 -59.0004 59.1362 179.9625 3.8197 -179.206 -175.9391 1.0352 -3.7458 176.0343 179.2582 -0.9617 0.1609 179.9719 -179.7597 0.0513 0.041 -179.7707 -179.7411 0.4472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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= 4851 NPrTT= 22841 LenC2= 4246 LenP2D= 13488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.58D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00918 0.01032 0.01563 0.01840 0.01873 0.01882 0.01938 0.01998 0.02010 0.02055 0.02096 0.02150 0.07246 0.07487 0.14504 0.15990 0.16001 0.16007 0.16149 0.19793 0.24903 0.25000 0.25000 0.25000 0.25038 0.25104 0.25992 0.27399 0.31415 0.32254 0.33240 0.33311 0.33998 0.34187 0.34664 0.34743 0.40659 0.41282 0.44351 0.45727 0.46181 0.46454 0.47663 0.49418 0.52775 RFO step: Lambda=-4.74786335D-07. 1 2 0.00042303 0.00000017 0.00000207 0.00000207 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.46699 3.43103 3.43406 3.40486 2.60855 1.92132 1.92149 2.66466 2.68737 2.86011 2.69685 2.69332 2.66818 2.65925 2.08721 2.08730 2.07719 2.09214 2.09261 2.09843 2.03442 2.14810 2.10066 2.09382 2.01938 2.16998 2.13308 2.12229 2.02782 2.06908 2.09046 2.12365 2.04860 2.11131 2.12328 2.10453 2.09144 2.08722 1.92832 1.92826 1.94818 1.86420 1.89636 1.89614 -0.00083 3.14082 -3.14061 0.00105 3.14139 -0.00044 -0.00038 3.14097 -3.14120 0.00028 0.00057 -3.14113 2.11503 -2.10909 0.00280 -1.02675 1.03232 -3.13898 0.00010 -3.14156 -3.14127 0.00026 0.00009 -3.14158 -3.14144 0.00007 -0.00028 3.14151 3.14142 0.00003 -0.00010 3.14130 3.14158 -0.00021 -0.00005 -0.00017 -0.00011 -0.00013 0.00010 0.00006 0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00012 0.00015 0.00018 0.00001 0.00002 0.00005 0.00001 0.00002 -0.00003 0.00009 -0.00007 -0.00001 0.00001 0.00008 -0.00009 -0.00005 -0.00010 0.00015 0.00005 -0.00001 -0.00004 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00005 0.00003 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00019 -0.00050 -0.00043 -0.00063 0.00007 0.00005 0.00006 0.00011 0.00003 -0.00011 0.00004 -0.00007 0.00005 0.00010 0.00005 0.00005 -0.00002 0.00006 0.00011 -0.00020 0.00004 0.00024 -0.00027 0.00014 -0.00007 -0.00008 0.00006 -0.00013 0.00007 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00011 0.00015 0.00013 -0.00012 -0.00014 -0.00015 0.00116 0.00112 -0.00095 -0.00099 0.00023 0.00011 0.00018 0.00006 0.00003 0.00009 0.00008 0.00014 0.00014 0.00015 0.00015 0.00008 0.00010 0.00010 -0.00046 -0.00042 -0.00035 -0.00031 0.00049 0.00036 0.00045 0.00032 -0.00020 -0.00001 -0.00026 -0.00007 -0.00009 -0.00028 0.00005 -0.00014 -0.00031 -0.00043 -0.00030 -0.00021 0.00019 0.00008 0.00003 -0.00022 0.00007 0.00003 -0.00016 -0.00022 0.00034 0.00036 0.00001 0.00001 0.00020 0.00004 0.00008 -0.00013 0.00038 -0.00056 0.00019 -0.00009 0.00055 -0.00046 -0.00030 -0.00028 0.00058 0.00021 -0.00007 -0.00014 0.00016 0.00008 -0.00024 -0.00001 0.00013 -0.00012 0.00012 0.00014 -0.00022 -0.00004 0.00002 -0.00001 -0.00019 -0.00015 0.00034 0.00039 -0.00019 0.00007 0.00002 0.00027 0.00034 0.00018 0.00015 -0.00001 0.00042 0.00053 0.00046 0.00063 0.00074 0.00067 0.00009 0.00005 -0.00016 -0.00020 -0.00026 0.00004 -0.00022 0.00009 0.00006 -0.00046 0.00022 -0.00029 -0.00004 0.00047 -0.00036 0.00015 -0.00050 -0.00093 -0.00073 -0.00084 0.00026 0.00013 0.00010 -0.00011 0.00010 -0.00008 -0.00012 -0.00029 0.00039 0.00046 0.00005 0.00006 0.00018 0.00011 0.00021 -0.00032 0.00042 -0.00033 -0.00009 0.00005 0.00048 -0.00053 -0.00023 -0.00041 0.00064 0.00024 -0.00008 -0.00016 0.00016 0.00008 -0.00024 -0.00006 0.00018 -0.00013 0.00023 0.00028 -0.00010 -0.00016 -0.00012 -0.00016 0.00096 0.00097 -0.00061 -0.00060 0.00004 0.00018 0.00019 0.00033 0.00037 0.00027 0.00022 0.00012 0.00056 0.00068 0.00061 0.00071 0.00084 0.00077 -0.00037 -0.00037 -0.00050 -0.00051 0.00023 0.00040 0.00023 0.00040 -0.00014 -0.00047 -0.00004 -0.00037 -0.00013 0.00019 -0.00031 0.00001 3.46649 3.43010 3.43334 3.40402 2.60881 1.92144 1.92159 2.66455 2.68747 2.86003 2.69674 2.69303 2.66857 2.65971 2.08726 2.08737 2.07737 2.09225 2.09282 2.09812 2.03484 2.14778 2.10057 2.09387 2.01986 2.16945 2.13284 2.12188 2.02846 2.06932 2.09038 2.12349 2.04876 2.11139 2.12304 2.10447 2.09162 2.08710 1.92856 1.92854 1.94808 1.86404 1.89624 1.89598 0.00013 -3.14139 -3.14122 0.00044 3.14144 -0.00025 -0.00019 3.14131 -3.14083 0.00055 0.00079 -3.14101 2.11559 -2.10840 0.00342 -1.02604 1.03316 -3.13821 -0.00027 3.14125 3.14141 -0.00024 0.00032 -3.14118 -3.14121 0.00048 -0.00042 3.14104 3.14138 -0.00034 -0.00023 3.14149 3.14127 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000055 0.001405 0.000423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.288906e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 6 6 7 8 9 10 12 12 12 7 9 10 11 8 16 17 7 9 12 8 10 11 11 13 14 15 1.8347 1.8156 1.8172 1.8018 1.3804 1.0167 1.0168 1.4101 1.4221 1.5135 1.4271 1.4252 1.4119 1.4072 1.1045 1.1046 1.0992 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 8 8 16 7 7 9 1 1 6 5 5 7 2 2 6 3 3 8 4 4 9 6 6 6 13 13 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 16 17 17 9 12 12 6 8 8 7 10 10 6 11 11 8 11 11 9 10 10 13 14 15 14 15 15 119.8707 119.8978 120.2314 116.5637 123.0773 120.359 119.9673 115.7019 124.3308 122.2163 121.5982 116.1855 118.5494 119.7747 121.6759 117.3761 120.969 121.6549 120.5804 119.8304 119.5892 110.4849 110.4809 111.6224 106.8107 108.6536 108.6406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0 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 16 16 17 17 9 9 12 12 7 7 12 12 7 7 7 9 9 9 1 1 6 6 5 5 7 7 2 2 6 6 3 3 8 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 7 10 7 10 1 8 1 8 2 11 2 11 13 14 15 13 14 15 5 10 5 10 3 11 3 11 4 10 4 10 4 9 4 -0.0477 -180.0441 -179.9436 0.06 179.9887 -0.025 -0.0219 179.9645 -179.9777 0.0161 0.0325 -179.9737 121.1823 -120.8417 0.1607 -58.8286 59.1474 -179.8502 0.0055 180.0021 180.0186 0.0152 0.0053 -179.9993 -179.9913 0.0041 -0.016 179.9952 179.9902 0.0015 -0.0057 179.9832 179.9992 -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 0 239.89359999999994 AuxInfo=1/0/N:12,6,9,7,11,10,8,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s5s7;s2s6;s3s8;s4s9s10;s6;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.398883 0.000000 5.408743 5.357981 0.000000 6.215039 3.087369 3.074964 0.000000 2.973151 5.919093 3.005002 5.123325 0.000000 2.700723 2.703175 4.541477 4.011814 3.737545 0.000000 1.718773 3.987586 4.018321 4.496415 2.451746 1.398619 0.000000 2.696867 4.534537 2.716863 4.011184 1.386311 2.472858 1.423805 0.000000 3.999386 1.710564 3.987995 2.691732 4.208906 1.412205 2.409366 2.824059 0.000000 4.005064 3.989393 1.709883 2.686559 2.439615 2.831781 2.432320 1.419301 2.423454 0.000000 4.506761 2.686560 2.684358 1.708296 3.710761 2.444071 2.788140 2.443467 1.395812 1.395369 0.000000 3.076484 2.977323 6.026568 5.179222 4.989935 1.486476 2.539114 3.852048 2.494324 4.317365 3.787769 0.000000 3.833425 2.868296 6.483551 5.337471 5.676537 2.145550 3.268615 4.493597 2.799555 4.809802 4.123356 1.103773 0.000000 3.837185 2.868838 6.486635 5.340684 5.648136 2.145152 3.269090 4.490161 2.799795 4.810805 4.124425 1.104169 1.768582 0.000000 2.576241 4.075160 6.595865 6.134005 5.054457 2.186348 2.718507 4.139348 3.447524 4.904079 4.626314 1.097863 1.766407 1.765263 0.000000 2.558326 6.494560 3.993503 6.025122 1.008511 4.062432 2.671075 2.083343 4.801332 3.344677 4.520144 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-0.00103 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 N 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 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 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 N 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 0.74381 1.22405 0.97445 1.00944 1.08657 0.92944 1.78392 1.80265 1.80256 0.22821 0.22686 0.22743 0.69093 0.92715 0.92026 0.54063 0.91432 0.95804 0.74381 1.22404 0.97447 1.00943 1.09081 0.91611 1.80142 1.78538 1.80226 0.22670 0.22815 0.22750 0.91528 0.70939 0.91591 0.85108 0.56238 0.95531 0.74381 1.22404 0.97448 1.00955 1.08961 0.92099 1.79460 1.79175 1.80262 0.22733 0.22766 0.22742 0.82712 0.79008 0.92113 0.74063 0.68208 0.95550 0.74382 1.22403 0.97459 1.00938 1.09263 0.91289 1.78292 1.80382 1.80215 0.22836 0.22661 0.22742 0.67807 0.94493 0.91549 0.51119 0.89648 0.94873 1.15905 0.83134 0.81671 0.75594 0.99808 0.95099 1.20860 0.20968 0.18499 0.55471 1.17433 0.81394 0.75706 0.27832 0.90394 0.91372 0.78978 -0.35009 -0.28394 0.18114 1.17423 0.81392 0.72997 0.73574 0.77691 0.94315 0.91217 -0.02279 0.39702 0.28903 1.17434 0.81401 0.76328 0.23587 0.91199 0.85396 0.82008 -0.45392 -0.08910 0.15891 1.17422 0.81390 0.73157 0.68274 0.92741 0.80778 0.90227 0.12979 -0.00452 0.26217 1.17419 0.81398 0.72898 0.68162 0.87141 0.85275 0.92132 0.03643 0.06949 0.27153 1.17427 0.81388 0.73973 0.60934 0.81308 0.94219 0.87321 -0.05519 -0.02969 0.24018 1.17413 0.81432 0.72045 0.71967 0.92684 0.89775 0.93370 0.22312 0.17637 0.23344 0.50575 0.24100 0.50551 0.24074 0.50953 0.24716 0.49454 0.18981 0.49459 0.19042 -2.2781 -1.6696 0.4838 2.8655 -97.9108 -86.7233 -98.8728 0.3013 -0.7241 -1.7857 -3.4085 7.7790 -4.3705 0.3013 -0.7241 -1.7857 -53.3083 -46.8299 -1.8454 -35.5225 -6.3049 -0.1860 -14.1955 1.1307 4.2233 1.8799 -2230.6282 -1746.1039 -114.2255 -1.7589 -28.3833 9.1365 -32.6493 -29.9535 -18.4696 -660.2963 -405.9815 -347.7074 -7.4888 -14.9257 -10.6458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.89359999999994 AuxInfo=1/0/N:12,6,9,7,11,10,8,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s5s7;s2s6;s3s8;s4s9s10;s6;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.600966 0.000000 5.533125 5.600588 0.000000 6.430166 3.230304 3.238583 0.000000 2.998222 6.048406 3.016096 5.228875 0.000000 2.817569 2.790481 4.670606 4.133190 3.767083 0.000000 1.834652 4.084828 4.090598 4.596509 2.458163 1.410075 0.000000 2.770130 4.668027 2.777690 4.125397 1.380385 2.508937 1.427114 0.000000 4.118667 1.815621 4.123136 2.797942 4.232785 1.422095 2.409179 2.852408 0.000000 4.090175 4.109558 1.817229 2.783724 2.449173 2.853586 2.421382 1.425246 2.436392 0.000000 4.628585 2.799308 2.813244 1.801775 3.737487 2.474813 2.794736 2.473194 1.411942 1.407214 0.000000 3.168834 3.068391 6.184043 5.337462 5.027892 1.513503 2.570703 3.903053 2.547295 4.366924 3.855371 0.000000 3.924343 2.941866 6.647799 5.493178 5.699657 2.163481 3.295351 4.541186 2.849561 4.859198 4.189585 1.104502 0.000000 3.920853 2.947031 6.647173 5.495408 5.697089 2.163469 3.293454 4.539472 2.851646 4.858795 4.190790 1.104553 1.773590 0.000000 2.582376 4.166219 6.675518 6.256877 5.017061 2.173707 2.692862 4.119322 3.465988 4.891027 4.647371 1.099202 1.790195 1.790091 0.000000 2.516877 6.611688 4.027737 6.145001 1.016718 4.074242 2.667540 2.082583 4.818310 3.365556 4.552463 5.117456 5.827619 5.824619 4.885055 0.000000 4.009374 6.616353 2.540074 5.288182 1.016810 4.587374 3.372765 2.082934 4.823044 2.654887 4.054968 5.933813 6.571270 6.569143 5.996959 1.763136 0.000000 0.6084616 0.4929389 0.2727869 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= 153 153 153 153 153 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 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= 4851 NPrTT= 22841 LenC2= 4214 LenP2D= 13315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.00D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 152 152 152 152 152 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2163.73910819355 -2163.77441950325 -0.035311309696 -2163.92253947536 -0.148119972110 -2163.93036547531 -0.007825999951 -2163.94534128613 -0.014975810824 -2163.94632641886 -0.000985132725 -2163.94639533584 -0.000068916986 -2163.94640531853 -0.000009982685 -2163.94640562829 -0.000000309762 -2163.94639356695 0.000012061343 -2163.94639383126 -0.000000264307 -2163.94639359910 0.000000232159 -2163.94639390267 -0.000000303576 -2163.94639391091 -0.000000008235 -2163.94639391104 -0.000000000136 -2163.94639391112 -0.000000000077 -2163.94639391109 0.000000000034 -2163.94639391112 -0.000000000035 -2163.94639391 18 2.158173722765e+03 -7.347655952935e+03 1.914978117098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.96273805e-01 -6.56865319e-01 1.90333289e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.049369300 -0.012375382 -0.001301077 0.016055476 0.049167545 0.001072464 0.028178953 -0.043688353 0.000080551 0.049513660 0.008625527 0.001536411 0.000117727 -0.000788940 0.006073096 0.004514745 -0.000537633 0.000655167 0.040874381 0.002175287 0.000979810 -0.000429998 -0.002776664 -0.004112329 -0.018576703 -0.031460445 -0.001133769 -0.031743970 0.025478566 -0.000331264 -0.028225106 -0.004763711 -0.000332521 -0.012219403 0.015310741 -0.000289644 0.001356543 0.001261036 0.000586962 0.001475198 0.001123642 -0.000292296 -0.000422297 -0.004584276 0.000021202 -0.010307040 0.002518494 -0.001722444 0.009207134 -0.004685433 -0.001490319 0.049513660 0.018100385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2163.96856985225 -2163.96858938715 -0.000019534902 -2163.96858679406 0.000002593089 -2163.96859022232 -0.000003428254 -2163.96859024275 -0.000000020433 -2163.96859026840 -0.000000025649 -2163.96859026874 -0.000000000344 -2163.96859026882 -0.000000000075 -2163.96859026880 0.000000000017 -2163.96859026879 0.000000000006 -2163.96859027 10 2.157208449715e+03 -7.286092936396e+03 1.884739958151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.729340 -100.728051 -100.720683 -100.716366 -14.033048 -9.994996 -9.994409 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562.095124 2.157208449715D+03 PT598.600S 2018-04-24T10:12:50.000+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 N C C C C C C C H H H H H 0.009285 0.060564 0.049578 0.076482 -0.670102 0.821805 -0.749357 0.810588 -0.427333 -0.421686 -0.120990 -0.819782 0.253253 0.253751 0.243318 0.315641 0.314985 0.00000 -9.99500 -9.99441 -9.98834 -9.98448 -9.98176 -9.95751 -9.90738 -9.20817 -9.20700 -9.19956 -9.19528 -7.03417 -7.03257 -7.02605 -7.02142 -7.01995 -7.01984 -7.01913 -7.01881 -7.01144 -7.01058 -7.00719 -7.00666 -0.88707 -0.84305 -0.81726 -0.79836 -0.78211 -0.75548 -0.70946 -0.66953 -0.63706 -0.56918 -0.56262 -0.51378 -0.49170 -0.45162 -0.44682 -0.41590 -0.41116 -0.40202 -0.38407 -0.37747 -0.35858 -0.35067 -0.34669 -0.32395 -0.30379 -0.30012 -0.29498 -0.29404 -0.28921 -0.26554 -0.26532 -0.22918 -0.19731 -0.08168 -0.06322 -0.04922 -0.03269 -0.00790 0.01829 0.06272 0.07438 0.09963 0.10381 0.14052 0.15275 0.17243 0.19645 0.20416 0.20982 0.23370 0.23519 0.24089 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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 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 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 N 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 0.74383 1.22402 0.97481 1.00983 1.08745 0.93668 1.78275 1.80196 1.80273 0.22893 0.22725 0.22775 0.66792 0.91391 0.91843 0.59143 0.93526 0.97749 0.74384 1.22401 0.97485 1.00977 1.09292 0.92230 1.80112 1.78362 1.80258 0.22706 0.22881 0.22777 0.90707 0.67997 0.91645 0.88171 0.59686 0.97342 0.74384 1.22401 0.97486 1.00986 1.09158 0.92706 1.79494 1.78944 1.80288 0.22774 0.22827 0.22769 0.82566 0.75501 0.92093 0.79363 0.69532 0.97346 0.74385 1.22399 0.97499 1.00958 1.09635 0.91617 1.78098 1.80367 1.80251 0.22901 0.22686 0.22762 0.64665 0.94008 0.91723 0.54236 0.91976 0.96355 1.15902 0.83140 0.81239 0.75016 0.99877 0.94979 1.21181 0.23706 0.18888 0.54709 1.17438 0.81397 0.75804 0.31980 0.89608 0.90773 0.77996 -0.30152 -0.25128 0.18908 1.17438 0.81392 0.72758 0.77706 0.72317 0.92948 0.90660 -0.00367 0.30478 0.28490 1.17435 0.81404 0.76552 0.23344 0.90701 0.86106 0.81493 -0.47181 -0.08734 0.16699 1.17436 0.81395 0.72690 0.73506 0.90499 0.76776 0.89405 0.07773 0.00297 0.26160 1.17432 0.81401 0.72477 0.73445 0.84350 0.81902 0.91377 -0.00050 0.05234 0.26923 1.17440 0.81395 0.73540 0.66393 0.78145 0.92322 0.85755 -0.04889 -0.03507 0.23869 1.17416 0.81432 0.72248 0.72141 0.91654 0.88918 0.93630 0.21258 0.17420 0.22903 0.50496 0.24125 0.50494 0.24121 0.50842 0.24925 0.48618 0.18507 0.48638 0.18630 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl N C C C C C C C H H H H H -0.052455 0.005869 -0.006179 0.034798 -0.686357 0.713758 -0.638197 0.821815 -0.359365 -0.344914 -0.104626 -0.790205 0.253790 0.253856 0.242329 0.328755 0.327328 0.00000 -9.86511789e-01 -6.97966547e-01 -3.05751122e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5075 -1.7741 -0.0777 3.0726 -99.2930 -86.8867 -99.4314 0.2065 -0.0199 0.1217 -4.0893 8.3170 -4.2277 0.2065 -0.0199 0.1217 -56.0021 -46.8468 -3.9892 -38.8063 -5.2371 -1.5910 -15.9304 1.3191 -2.2979 -0.3997 -2353.8189 -1850.2838 -114.2770 -4.0438 -25.4579 1.0444 -9.2882 -28.0797 -12.4169 -699.8303 -428.1925 -366.9958 -2.7609 -7.8209 -12.5941 0 -2163.9685903 4.31E-9 1.176E-4 -3.0403118,6.1834925,-3.1431807,0.1535599,-0.014826,0.0904489 C01 [X(C7H5Cl4N1)] -0.9865118 -0.6979665 -0.0305751 @ 0.000046440 0.000031290 -0.000004130 -0.000042188 -0.000164032 0.000004915 -0.000074772 0.000080791 -0.000000588 -0.000134322 -0.000006379 0.000001031 0.000028595 -0.000029161 0.000034199 0.000077404 -0.000130882 0.000000243 -0.000225208 -0.000091222 -0.000019184 0.000197536 0.000352781 0.000009854 -0.000042279 0.000350227 0.000014971 -0.000085761 -0.000390862 -0.000014990 0.000301813 0.000061935 -0.000001457 0.000062189 -0.000014864 0.000004968 -0.000003493 0.000025684 0.000000153 -0.000013836 0.000023469 -0.000007213 -0.000046422 -0.000024364 0.000001607 -0.000054487 -0.000025130 -0.000016277 0.000008790 -0.000049280 -0.000008100 239.89359999999994 AuxInfo=1/0/N:12,6,9,7,11,10,8,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s5s7;s2s6;s3s8;s4s9s10;s6;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000292998 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5Cl4N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.89359999999994 0 1 AuxInfo=1/0/N:12,6,9,7,11,10,8,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s5s7;s2s6;s3s8;s4s9s10;s6;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-751.inp" -scrdir="/scratch/" chk=000292998-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 000292998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 35 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 0 0 0 0 0 0 0 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 (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| 0.000380 0.000128 0.006722 0.001827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.517830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.1759267857 162 356 162 61 61 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 0 239.89359999999994 AuxInfo=1/0/N:12,6,9,7,11,10,8,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s5s7;s2s6;s3s8;s4s9s10;s6;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.600966 0.000000 5.533126 5.600588 0.000000 6.430167 3.230304 3.238582 0.000000 2.998222 6.048405 3.016096 5.228874 0.000000 2.817569 2.790481 4.670606 4.133190 3.767084 0.000000 1.834652 4.084828 4.090599 4.596509 2.458163 1.410075 0.000000 2.770130 4.668027 2.777690 4.125397 1.380385 2.508937 1.427114 0.000000 4.118667 1.815621 4.123136 2.797942 4.232784 1.422095 2.409178 2.852408 0.000000 4.090176 4.109558 1.817229 2.783724 2.449173 2.853586 2.421383 1.425247 2.436392 0.000000 4.628586 2.799308 2.813244 1.801775 3.737486 2.474813 2.794736 2.473195 1.411941 1.407214 0.000000 3.168834 3.068390 6.184043 5.337462 5.027891 1.513503 2.570703 3.903052 2.547294 4.366924 3.855370 0.000000 3.924343 2.941865 6.647799 5.493177 5.699657 2.163481 3.295351 4.541186 2.849560 4.859198 4.189585 1.104502 0.000000 3.920853 2.947031 6.647173 5.495408 5.697089 2.163469 3.293453 4.539471 2.851645 4.858794 4.190789 1.104553 1.773590 0.000000 2.582375 4.166219 6.675518 6.256877 5.017061 2.173706 2.692862 4.119321 3.465988 4.891027 4.647370 1.099202 1.790195 1.790091 0.000000 2.516877 6.611688 4.027738 6.145001 1.016718 4.074243 2.667540 2.082583 4.818310 3.365556 4.552464 5.117456 5.827619 5.824619 4.885055 0.000000 4.009374 6.616353 2.540074 5.288182 1.016810 4.587374 3.372766 2.082934 4.823044 2.654887 4.054969 5.933812 6.571270 6.569143 5.996959 1.763136 0.000000 C7H5Cl4N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.89359999999994 AuxInfo=1/0/N:12,6,9,7,11,10,8,2,1,4,3,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClClClNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s5s7;s2s6;s3s8;s4s9s10;s6;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.6084616 0.4929389 0.2727869 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= 4851 NPrTT= 22841 LenC2= 4214 LenP2D= 13315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.00D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 152 152 152 152 152 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2163.78458376493 -2163.80943764761 -0.024853882675 -2163.94185910696 -0.132421459351 -2163.95540576048 -0.013546653518 -2163.96716936782 -0.011763607342 -2163.96845624470 -0.001286876882 -2163.96855421860 -0.000097973896 -2163.96855853305 -0.000004314448 -2163.96855913250 -0.000000599449 -2163.96861820064 -0.000059068140 -2163.96861852296 -0.000000322329 -2163.96861838864 0.000000134323 -2163.96861855717 -0.000000168524 -2163.96861856222 -0.000000005055 -2163.96861856262 -0.000000000405 -2163.96861856265 -0.000000000027 -2163.96861856267 -0.000000000019 -2163.96861856267 0.000000000005 -2163.96861856 18 2.157208715074e+03 -7.286093930950e+03 1.884740670528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431018. IVT= 99520 IEndB= 99520 NGot= 939524096 MDV= 852258371 LenX= 852258371 LenY= 852231686 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= 13203 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89336932. 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= 13203 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= 1.14D-14 1.85D-09 XBig12= 3.35D+02 1.08D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.14D-14 1.85D-09 XBig12= 6.63D+01 1.39D+00. 51 vectors produced by pass 2 Test12= 1.14D-14 1.85D-09 XBig12= 6.86D-01 1.57D-01. 51 vectors produced by pass 3 Test12= 1.14D-14 1.85D-09 XBig12= 1.81D-03 6.27D-03. 48 vectors produced by pass 4 Test12= 1.14D-14 1.85D-09 XBig12= 3.79D-07 9.20D-05. 16 vectors produced by pass 5 Test12= 1.14D-14 1.85D-09 XBig12= 6.08D-11 1.38D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.85D-09 XBig12= 9.49D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 270 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.509 -4.137 157.339 0.003 0.005 49.100 309.187 -20.369 303.404 0.005 0.002 71.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT612.900S 2018-04-24T10:15:27.000+02:00 -100.72931 -100.72804 -100.72069 -100.71634 -14.03305 -9.99499 -9.99441 -9.98833 -9.98448 -9.98176 -9.95750 -9.90738 -9.20814 -9.20699 -9.19957 -9.19526 -7.03415 -7.03256 -7.02606 -7.02140 -7.01992 -7.01982 -7.01912 -7.01880 -7.01145 -7.01059 -7.00717 -7.00664 -0.88707 -0.84305 -0.81726 -0.79836 -0.78211 -0.75547 -0.70945 -0.66952 -0.63705 -0.56918 -0.56261 -0.51377 -0.49170 -0.45161 -0.44681 -0.41590 -0.41116 -0.40202 -0.38407 -0.37747 -0.35857 -0.35067 -0.34669 -0.32395 -0.30378 -0.30012 -0.29497 -0.29403 -0.28921 -0.26554 -0.26531 -0.22918 -0.19731 -0.08167 -0.06322 -0.04922 -0.03268 -0.00789 0.01830 0.06273 0.07439 0.09964 0.10382 0.14053 0.15275 0.17244 0.19640 0.20418 0.20984 0.23371 0.23521 0.24089 0.25818 0.26561 0.30366 0.32771 0.33769 0.35199 0.35862 0.35885 0.36467 0.36542 0.38625 0.39934 0.41138 0.41634 0.42859 0.47144 0.47244 0.50444 0.51193 0.51414 0.53266 0.55171 0.56882 0.61709 0.64014 0.64932 0.66550 0.67753 0.68783 0.68867 0.69178 0.72569 0.72781 0.77243 0.77636 0.77738 0.83957 0.85082 0.89740 0.92446 0.94009 0.94804 1.00576 1.03561 1.05847 1.07561 1.09539 1.13085 1.15638 1.17006 1.19955 1.24955 1.29453 1.43052 5.83576 5.83697 5.86038 5.86504 5.86816 5.88900 5.89149 5.89604 5.90687 5.91715 5.92899 5.98963 8.69073 8.84620 8.85560 8.93458 22.21265 22.52585 22.54024 22.61132 22.63647 22.65956 22.77638 31.47159 217.57731 217.75536 217.76765 217.85136 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 N C C C C C C C H H H H H -0.052400 0.005940 -0.006189 0.034821 -0.686398 0.713877 -0.638290 0.821893 -0.359547 -0.344975 -0.104582 -0.790204 0.253789 0.253857 0.242314 0.328762 0.327331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl N C C C C C C C -0.052400 0.005940 -0.006189 0.034821 -0.030305 0.713877 -0.638290 0.821893 -0.359547 -0.344975 -0.104582 -0.040244 0.00000 1.08883775e+00 -5.24912083e-01 -5.26922822e-04 1.61508590e+02 -4.13737847e+00 1.57338746e+02 2.80260304e-03 5.45372326e-03 4.91001342e+01 -0.0019 0.0007 0.0020 4.4019 4.4341 8.4391 70.8879 88.3839 98.2714 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 70.8877 88.3799 98.2583 114.8381 177.0613 201.6624 206.0398 212.4318 302.3699 307.8528 316.9091 331.2997 335.2854 346.6920 373.2315 471.7865 486.3736 497.6850 565.4411 603.8530 624.9854 657.2019 700.2669 780.5315 858.9014 1011.6648 1037.4420 1042.6312 1068.4254 1091.4603 1297.1818 1357.1587 1392.8882 1410.6749 1437.7479 1469.1704 1479.1819 1542.4154 1587.4815 1629.6413 2999.9581 3076.8187 3128.7029 3546.0382 3691.5166 21.4945 3.5854 1.4043 3.5878 4.9304 28.9288 33.4765 20.8842 6.1194 5.8855 5.8704 8.1523 4.7082 15.3171 7.8431 1.0585 1.2070 6.5892 6.8438 4.1264 8.4910 5.9784 10.2975 8.7969 10.0110 1.7715 3.8719 1.4985 6.4267 1.7453 8.5850 6.9638 2.4949 1.7047 2.9434 1.0436 1.4464 8.3423 2.5176 1.7762 1.0384 1.0974 1.0980 1.0447 1.1045 0.0636 0.0165 0.0080 0.0279 0.0911 0.6932 0.8373 0.5553 0.3296 0.3286 0.3474 0.5272 0.3118 1.0847 0.6437 0.1388 0.1682 0.9616 1.2892 0.8865 1.9541 1.5214 2.9752 3.1576 4.3513 1.0682 2.4553 0.9598 4.3224 1.2250 8.5112 7.5572 2.8520 1.9987 3.5848 1.3272 1.8646 11.6933 3.7382 2.7793 5.5063 6.1209 6.3324 7.7398 8.8676 0.2403 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