Gaussian 09 GINC-KIMIK2030 CBGUSER 000244865 EM64L-G09RevD.01 23-Jan-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 229.97480959999996 0 1 AuxInfo=1/0/N:10,12,13,9,11,1,2,3,4,5,8,6,7/E:(2,3)(6,7)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:15ClClFFFN2N2NC3C3CC3C3HH/rB:;;;;;;;s6s7;s8;s3s4s5s9;s1s6s10;s2s7s10;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14246.inp" -scrdir="/scratch/" chk=000244865.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 000244865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 19 19 19 14 14 14 12 12 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 1 2 2 2 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 7 7 8 8 8 9 10 10 12 13 11 11 11 9 12 9 13 10 14 15 11 12 13 1.7122 1.7122 1.3384 1.3401 1.3403 1.3635 1.3445 1.366 1.3435 1.3758 1.0099 1.0099 1.521 1.434 1.4349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 14 6 6 7 8 8 12 3 3 3 4 4 5 1 1 6 2 2 7 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 13 14 15 15 7 11 11 12 13 13 4 5 9 5 9 9 6 10 10 7 10 10 117.3617 117.3535 119.8205 119.8137 115.7412 124.7491 118.3942 116.8566 122.9666 122.9404 113.9788 104.3406 104.31 115.4301 104.8966 113.3786 113.3754 117.6123 119.0983 123.2894 117.6652 119.0691 123.2658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 13 13 9 9 14 14 15 15 6 6 6 7 7 7 8 8 13 13 8 8 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 9 12 12 9 9 13 13 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 7 11 1 10 6 11 2 10 12 13 12 13 3 4 5 3 4 5 1 6 1 6 2 7 2 7 0.1485 -179.9502 -179.7873 0.18 -0.1524 179.945 179.7872 -0.1721 169.4748 -14.6465 14.5978 -169.5234 -0.305 119.9822 -120.5482 179.6041 -60.1087 59.3609 -4.2713 175.7619 179.5136 -0.4533 4.274 -175.7672 -179.5097 0.449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 74 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 4095 NPrTT= 20780 LenC2= 3577 LenP2D= 12052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00488 0.01254 0.01352 0.01817 0.01822 0.01870 0.02011 0.02182 0.02195 0.02997 0.10454 0.10822 0.15457 0.16000 0.19775 0.23925 0.25000 0.25000 0.25000 0.25000 0.25005 0.25067 0.25206 0.26519 0.31296 0.34454 0.36115 0.38211 0.39740 0.44490 0.45989 0.46550 0.50339 0.50752 0.51126 0.53988 0.55733 0.57178 0.57410 RFO step: Lambda=-8.17654629D-07. 1 2 3 0.00136704 0.00000221 0.00000000 0.00000429 0.00000400 0.00000400 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.44818 3.44770 2.64716 2.67637 2.67605 2.56588 2.51242 2.57209 2.50764 2.58089 1.92586 1.92583 2.86235 2.71162 2.71528 2.04640 2.04869 2.09338 2.09295 2.09684 2.17185 2.07725 2.03408 2.16325 2.16128 1.95865 1.87138 1.87148 1.96761 1.85688 1.94515 1.94557 2.06606 2.04554 2.17158 2.06818 2.04581 2.16919 0.00069 3.14135 3.13873 0.00071 -0.00062 -3.14130 -3.13859 -0.00087 -3.13958 0.00232 -0.00237 3.13953 -0.00185 2.10360 -2.10773 3.13888 -1.03886 1.03300 0.00188 3.13994 -3.13998 -0.00193 -0.00210 -3.13986 3.13977 0.00201 -0.00004 -0.00003 -0.00023 -0.00015 -0.00013 -0.00014 -0.00001 -0.00017 0.00001 0.00005 0.00003 0.00003 0.00018 0.00000 -0.00003 0.00002 0.00003 0.00002 0.00002 -0.00004 0.00005 -0.00004 -0.00002 -0.00002 -0.00002 0.00004 0.00006 0.00007 -0.00005 0.00005 -0.00003 -0.00008 0.00004 0.00002 -0.00007 0.00004 0.00003 -0.00008 -0.00003 0.00001 0.00011 -0.00002 0.00003 -0.00001 -0.00011 0.00003 -0.00003 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00005 0.00008 -0.00006 0.00007 0.00006 -0.00008 0.00007 -0.00007 0.00025 0.00024 0.00031 0.00026 0.00025 0.00008 0.00012 0.00012 0.00011 -0.00011 -0.00007 -0.00007 -0.00020 -0.00002 -0.00001 0.00005 0.00005 -0.00008 -0.00008 0.00021 -0.00017 0.00011 0.00006 0.00007 0.00007 -0.00013 -0.00004 -0.00009 0.00015 -0.00014 0.00005 0.00005 -0.00003 -0.00008 0.00011 -0.00002 -0.00009 0.00010 -0.00009 0.00050 0.00132 -0.00039 0.00007 -0.00051 -0.00138 0.00043 0.00038 0.00068 -0.00069 -0.00039 -0.00020 -0.00011 -0.00023 0.00034 0.00043 0.00031 -0.00063 0.00106 -0.00090 0.00079 0.00071 -0.00108 0.00098 -0.00081 -0.00070 -0.00064 -0.00102 -0.00081 -0.00078 -0.00030 -0.00021 -0.00043 -0.00016 0.00025 0.00015 0.00015 0.00078 0.00006 0.00000 -0.00001 0.00003 0.00029 0.00028 -0.00056 0.00034 -0.00026 -0.00008 -0.00021 -0.00020 0.00041 0.00032 0.00036 -0.00041 0.00039 -0.00019 -0.00038 0.00017 0.00021 -0.00037 0.00016 0.00024 -0.00039 -0.00127 -0.00005 0.00192 -0.00039 0.00118 -0.00002 -0.00203 0.00059 -0.00157 -0.00205 0.00213 0.00165 -0.00037 -0.00038 -0.00027 0.00076 0.00074 0.00086 -0.00087 0.00141 -0.00043 0.00185 0.00107 -0.00152 0.00064 -0.00196 -0.00045 -0.00041 -0.00071 -0.00056 -0.00053 -0.00023 -0.00009 -0.00032 -0.00005 0.00014 0.00008 0.00008 0.00058 0.00004 -0.00001 0.00004 0.00007 0.00019 0.00019 -0.00037 0.00017 -0.00016 -0.00001 -0.00014 -0.00013 0.00027 0.00028 0.00027 -0.00026 0.00025 -0.00014 -0.00033 0.00014 0.00013 -0.00026 0.00014 0.00016 -0.00029 -0.00136 0.00045 0.00324 -0.00078 0.00124 -0.00053 -0.00341 0.00102 -0.00119 -0.00137 0.00144 0.00126 -0.00057 -0.00050 -0.00050 0.00110 0.00117 0.00117 -0.00150 0.00247 -0.00133 0.00264 0.00178 -0.00260 0.00162 -0.00277 3.44773 3.44730 2.64645 2.67581 2.67552 2.56566 2.51233 2.57178 2.50758 2.58103 1.92594 1.92591 2.86294 2.71166 2.71527 2.04643 2.04877 2.09358 2.09314 2.09647 2.17203 2.07709 2.03407 2.16311 2.16115 1.95893 1.87166 1.87175 1.96734 1.85713 1.94501 1.94524 2.06620 2.04567 2.17131 2.06831 2.04597 2.16890 -0.00067 -3.14139 -3.14122 -0.00006 0.00062 3.14136 3.14119 0.00015 -3.14076 0.00095 -0.00092 3.14079 -0.00242 2.10310 -2.10823 3.13998 -1.03769 1.03417 0.00039 -3.14077 -3.14131 0.00071 -0.00031 3.14073 3.14139 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000068 0.005130 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.587789e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 6 7 7 8 8 8 9 10 10 12 13 11 11 11 9 12 9 13 10 14 15 11 12 13 1.8247 1.8244 1.4008 1.4163 1.4161 1.3578 1.3295 1.3611 1.327 1.3657 1.0191 1.0191 1.5147 1.4349 1.4369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 9 9 10 10 14 6 6 7 8 8 12 3 3 3 4 4 5 1 1 6 2 2 7 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 13 14 15 15 7 11 11 12 13 13 4 5 9 5 9 9 6 10 10 7 10 10 117.2499 117.3816 119.9421 119.9171 120.1403 124.4381 119.0176 116.5443 123.945 123.8324 112.2226 107.2223 107.2278 112.7357 106.3914 111.449 111.4729 118.3765 117.2011 124.4221 118.4977 117.2163 124.2856 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 12 12 9 9 13 13 9 9 14 14 15 15 6 6 6 7 7 7 8 8 13 13 8 8 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 9 9 12 12 9 9 13 13 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 7 11 1 10 6 11 2 10 12 13 12 13 3 4 5 3 4 5 1 6 1 6 2 7 2 0.0398 -180.0138 -180.1639 0.0408 -0.0354 180.017 180.1722 -0.0498 -179.8845 0.1331 -0.1355 179.882 -0.1061 120.5274 -120.7639 179.8444 -59.5221 59.1866 0.1079 -180.0946 -179.9078 -0.1104 -0.1201 180.0993 179.8956 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.97480959999996 AuxInfo=1/0/N:10,12,13,9,11,1,2,3,4,5,8,6,7/E:(2,3)(6,7)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:15ClClFFFN2N2NC3C3CC3C3HH/rB:;;;;;;;s6s7;s8;s3s4s5s9;s1s6s10;s2s7s10;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 5.431994 0.000000 5.124379 6.253664 0.000000 5.972178 5.359419 2.115574 0.000000 5.975338 5.350509 2.115278 2.125009 0.000000 2.621735 4.473498 2.744158 3.423848 3.427629 0.000000 4.472956 2.621662 3.640322 2.938120 2.932406 2.418349 0.000000 3.036228 3.035870 6.354684 6.284853 6.315909 3.703154 3.702533 0.000000 3.884177 3.886340 2.419334 2.393120 2.393223 1.363484 1.366036 4.132462 0.000000 2.715912 2.716287 5.011235 4.959851 4.962345 2.445542 2.445196 1.375837 2.758314 0.000000 5.095019 5.075412 1.338399 1.340095 1.340276 2.478920 2.461077 5.653114 1.521030 4.279252 0.000000 1.712218 3.999789 4.088598 4.550041 4.553316 1.344537 2.760994 2.469105 2.313444 1.434008 3.705061 0.000000 4.000201 1.712249 4.733181 4.198006 4.194551 2.761492 1.343534 2.469594 2.314674 1.434908 3.692630 2.405786 0.000000 4.030078 2.635858 7.056788 6.787645 6.765092 4.512439 4.027461 1.009899 4.723272 2.072374 6.222220 3.369697 2.691235 0.000000 2.636407 4.029813 6.764312 6.946990 6.928201 4.028239 4.511992 1.009907 4.722949 2.072310 6.227526 2.690956 3.370339 1.710471 0.000000 0.7449697 0.4527505 0.2957858 -14.06858 -14.05692 -14.05690 -10.15641 -10.03698 -10.03623 -10.02692 -10.01839 -9.23430 -9.23391 -7.05962 -7.05922 -7.04631 -7.04592 -7.04542 -7.04503 -1.24173 -1.13387 -1.13325 -0.97437 -0.90965 -0.90124 -0.84496 -0.82112 -0.74812 -0.68880 -0.62191 -0.61380 -0.57138 -0.54919 -0.53533 -0.53498 -0.52694 -0.49093 -0.46445 -0.45274 -0.43345 -0.40154 -0.39984 -0.38494 -0.37334 -0.36516 -0.35725 -0.35055 -0.33950 -0.32756 -0.32485 -0.31587 -0.30058 -0.29246 -0.24922 -0.23865 -0.11082 -0.10347 -0.03058 0.00741 0.02473 0.03345 0.07077 0.07867 0.13042 0.13217 0.14652 0.16614 0.16838 0.18273 0.20382 0.21656 0.23102 0.24642 0.26610 0.29023 0.31180 0.32159 0.32397 0.33999 0.34737 0.35861 0.36332 0.38053 0.38815 0.40583 0.43091 0.46270 0.47445 0.48491 0.50635 0.51722 0.53025 0.59334 0.60708 0.63661 0.64781 0.66117 0.67520 0.68263 0.69019 0.70921 0.74520 0.75214 0.75546 0.77797 0.80256 0.81604 0.84630 0.87892 0.89352 0.96384 0.97526 0.99026 1.00535 1.01228 1.07385 1.08769 1.09959 1.12984 1.18099 1.23534 1.33855 1.39993 1.43739 1.79773 1.89450 2.21276 5.82855 5.83500 5.85509 5.86416 5.86622 5.87713 8.79818 8.88874 22.23694 22.34430 22.46907 22.49696 22.60612 31.43201 31.46315 31.49972 52.91680 52.95510 53.07502 217.70781 217.81895 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 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2.428301 2.422604 2.422811 1.357807 1.361093 4.128210 0.000000 2.789672 2.791244 5.004430 4.964272 4.964704 2.446119 2.444096 1.365747 2.762464 0.000000 5.190877 5.157656 1.400814 1.416271 1.416103 2.476533 2.447349 5.642624 1.514693 4.276912 0.000000 1.824696 4.077455 4.046228 4.555085 4.556397 1.329517 2.736921 2.472432 2.294424 1.434929 3.685059 0.000000 4.078025 1.824445 4.724958 4.166175 4.164416 2.739878 1.326983 2.472857 2.296695 1.436862 3.664869 2.383937 0.000000 4.086979 2.616279 7.050345 6.751474 6.752538 4.515146 4.014204 1.019122 4.720140 2.072028 6.209438 3.385048 2.692372 0.000000 2.617437 4.086613 6.730861 6.935682 6.938150 4.017370 4.512730 1.019104 4.719957 2.071760 6.218900 2.692849 3.385813 1.766402 0.000000 0.7039790 0.4479237 0.2890444 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= 143 143 143 143 143 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 4095 NPrTT= 20780 LenC2= 3557 LenP2D= 11965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.76D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1574.52307604727 -1574.48901284878 0.034063198489 -1574.71117248764 -0.222159638864 -1574.71058404159 0.000588446055 -1574.72778182312 -0.017197781531 -1574.72843998123 -0.000658158105 -1574.72856869014 -0.000128708919 -1574.72857979195 -0.000011101810 -1574.72873817304 -0.000158381089 -1574.72873828393 -0.000000110886 -1574.72873813982 0.000000144105 -1574.72873847991 -0.000000340084 -1574.72873849820 -0.000000018288 -1574.72873849909 -0.000000000897 -1574.72873849914 -0.000000000046 -1574.72873849911 0.000000000025 -1574.72873849913 -0.000000000017 -1574.72873850 17 1.570344279332e+03 -5.756477547836e+03 1.597082514853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 939524096 MDV= 875302742 LenX= 875302742 LenY= 875279801 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92197687e+00 1.59922127e-02 -1.92368097e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 9 9 9 7 7 7 6 6 6 6 6 1 1 -0.023494557 0.040539434 -0.000015220 -0.023084256 -0.040675247 -0.000099852 0.010653226 0.068078547 -0.000324706 0.012396646 -0.037447713 0.061609216 0.011889114 -0.038019701 -0.061264054 0.004065523 -0.006247980 -0.000605830 0.004066500 0.006723259 -0.000559838 0.004323714 -0.000078205 -0.007831502 -0.011678466 0.002478518 -0.000044473 -0.000507675 0.000417285 0.005362625 -0.035163128 0.004725912 0.000205568 0.025176087 -0.038385832 -0.000300640 0.025744414 0.037916138 -0.000219474 -0.002171304 -0.010233616 0.002030926 -0.002215838 0.010209199 0.002057253 0.068078547 0.023984385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1574.75482660368 -1574.75485936940 -0.000032765721 -1574.75485902447 0.000000344932 -1574.75486003220 -0.000001007727 -1574.75486010883 -0.000000076633 -1574.75486013249 -0.000000023662 -1574.75486013469 -0.000000002200 -1574.75486013488 -0.000000000192 -1574.75486013489 -0.000000000008 -1574.75486013489 0.000000000000 -1574.75486013 10 1.569478055216e+03 -5.720970803807e+03 1.579924450184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 939524096 MDV= 875302742 LenX= 875302742 LenY= 875279801 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= 11325 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 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 -100.747830 -100.747449 -24.310574 -24.305659 -24.305598 -14.075151 -14.067427 -14.066758 -10.163401 -10.045481 -10.044793 -10.036554 -10.027880 -9.226610 -9.226230 -7.052364 -7.051978 -7.038721 -7.038338 -7.038278 -7.037908 -1.194922 -1.119151 -1.113454 -0.984969 -0.912967 -0.897559 -0.821405 -0.807400 -0.754848 -0.695631 -0.630104 -0.616769 -0.576562 -0.541304 -0.538043 -0.522459 -0.516969 -0.493575 -0.455894 -0.450794 -0.423198 -0.392989 -0.391176 -0.377674 -0.375725 -0.362411 -0.361777 -0.354460 -0.345728 -0.320351 -0.319139 -0.311726 -0.310106 -0.297956 -0.258700 -0.244831 -0.115649 -0.111961 -0.076354 -0.035753 0.015453 0.027969 0.033752 0.046394 0.069659 0.087253 0.128552 0.157107 0.172166 0.174803 0.197364 0.214038 0.224608 0.241899 0.264713 0.283317 0.307851 0.315327 0.329260 0.333976 0.342414 0.361322 0.363726 0.373489 0.382690 0.402151 0.424214 0.467333 0.478766 0.480166 0.512439 0.514352 0.532344 0.587208 0.608582 0.637587 0.644983 0.665969 0.684554 0.685545 0.689086 0.710324 0.741213 0.749834 0.766711 0.768890 0.803556 0.808226 0.841346 0.878752 0.889503 0.959538 0.963485 0.990688 1.005774 1.020829 1.073758 1.082849 1.105178 1.116448 1.174548 1.220805 1.331983 1.393226 1.437404 1.766592 1.867892 2.195998 5.833546 5.838756 5.861378 5.868148 5.873904 5.882656 8.754236 8.840202 22.225570 22.341491 22.464475 22.489134 22.597039 31.426659 31.453648 31.491511 52.894073 52.932065 53.060032 217.650220 217.753968 137.016822 137.016819 37.166311 37.166847 37.166970 22.046037 22.044589 22.044420 15.965112 15.955510 15.955658 15.956051 15.954691 21.398425 21.398430 20.479358 20.479371 20.497863 20.497866 20.497861 20.497850 3.288355 3.867188 3.874458 1.847838 1.931881 2.172880 2.622502 2.825400 2.269525 2.094325 2.154480 2.631439 1.525908 1.655589 2.115441 2.663237 2.645180 1.803785 1.252455 2.299026 2.131252 2.976432 3.116760 2.084157 1.638027 3.195032 3.110422 2.808322 3.515946 2.241797 2.403216 2.440034 2.175244 2.245033 2.096227 1.817377 1.976818 2.047423 2.963244 2.938089 2.489295 1.615384 3.326742 4.277318 1.387248 3.113711 2.204204 2.611722 1.406271 1.660475 2.018655 1.296177 1.126189 1.970203 2.021516 1.562719 1.450149 2.107262 2.452816 2.398756 1.567556 2.609789 2.543459 1.987281 1.577344 2.450921 1.619572 3.163495 2.016245 2.581758 3.620899 2.176100 2.992056 2.399023 2.657129 2.908075 2.866756 3.185800 2.426646 3.006713 3.092847 2.489506 2.700930 2.887060 2.887308 3.337420 2.884451 2.864971 2.799629 3.347594 2.928897 3.437412 2.716750 3.208968 3.214237 3.034552 3.699757 3.429327 2.975250 3.696617 3.240559 3.545234 3.897050 3.758826 4.199508 6.301675 6.376583 6.488960 16.515791 16.514861 16.580190 16.517161 16.571724 16.511857 34.845270 34.905310 57.404300 57.412870 57.384407 57.402822 57.385573 80.071764 80.070786 80.067846 135.443189 135.437098 135.431836 561.903935 562.017964 1.569478055216D+03 PT484.300S 2018-01-23T22:03:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl F F F N N N C C C C C H H 0.068775 0.069286 -0.116408 -0.127233 -0.127417 0.080470 0.100776 -0.604650 -0.183922 0.486189 0.331851 -0.317916 -0.312414 0.326252 0.326361 0.00000 -14.07515 -14.06743 -14.06676 -10.16340 -10.04548 -10.04479 -10.03655 -10.02788 -9.22661 -9.22623 -7.05236 -7.05198 -7.03872 -7.03834 -7.03828 -7.03791 -1.19492 -1.11915 -1.11345 -0.98497 -0.91297 -0.89756 -0.82141 -0.80740 -0.75485 -0.69563 -0.63010 -0.61677 -0.57656 -0.54130 -0.53804 -0.52246 -0.51697 -0.49358 -0.45589 -0.45079 -0.42320 -0.39299 -0.39118 -0.37767 -0.37573 -0.36241 -0.36178 -0.35446 -0.34573 -0.32035 -0.31914 -0.31173 -0.31011 -0.29796 -0.25870 -0.24483 -0.11565 -0.11196 -0.07635 -0.03575 0.01545 0.02797 0.03375 0.04639 0.06966 0.08725 0.12855 0.15711 0.17217 0.17480 0.19736 0.21404 0.22461 0.24190 0.26471 0.28332 0.30785 0.31533 0.32926 0.33398 0.34241 0.36132 0.36373 0.37349 0.38269 0.40215 0.42421 0.46733 0.47877 0.48017 0.51244 0.51435 0.53234 0.58721 0.60858 0.63759 0.64498 0.66597 0.68455 0.68554 0.68909 0.71032 0.74121 0.74983 0.76671 0.76889 0.80356 0.80823 0.84135 0.87875 0.88950 0.95954 0.96348 0.99069 1.00577 1.02083 1.07376 1.08285 1.10518 1.11645 1.17455 1.22080 1.33198 1.39323 1.43740 1.76659 1.86789 2.19600 5.83355 5.83876 5.86138 5.86815 5.87390 5.88266 8.75424 8.84020 22.22557 22.34149 22.46448 22.48913 22.59704 31.42666 31.45365 31.49151 52.89407 52.93206 53.06003 217.65022 217.75397 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 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 -100.74783 -100.74745 -24.31057 -24.30566 -24.30560 -14.07515 -14.06743 -14.06676 -10.16340 -10.04548 -10.04479 -10.03655 -10.02788 -9.22661 -9.22623 -7.05236 -7.05198 -7.03872 -7.03834 -7.03828 -7.03791 -1.19492 -1.11915 -1.11345 -0.98497 -0.91297 -0.89756 -0.82141 -0.80740 -0.75485 -0.69563 -0.63010 -0.61677 -0.57656 -0.54130 -0.53804 -0.52246 -0.51697 -0.49358 -0.45589 -0.45079 -0.42320 -0.39299 -0.39118 -0.37767 -0.37573 -0.36241 -0.36178 -0.35446 -0.34573 -0.32035 -0.31914 -0.31173 -0.31011 -0.29796 -0.25870 -0.24483 -0.11565 -0.11196 -0.07635 -0.03575 0.01545 0.02797 0.03375 0.04639 0.06966 0.08725 0.12855 0.15711 0.17217 0.17480 0.19736 0.21404 0.22461 0.24190 0.26471 0.28332 0.30785 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0.00105 0.16878 0.00142 0.12935 -0.12145 -0.00537 -0.08804 -0.45739 -0.33930 0.26180 -0.00348 -0.00385 -0.02347 0.30994 -0.39614 -1.00970 0.25515 0.13257 -2.17964 0.05415 0.14220 -1.29494 0.17342 0.01759 -0.86028 0.00845 0.19258 -1.31591 -0.03290 0.63112 0.20085 0.00486 0.15507 -0.09475 0.11032 0.16328 -0.29131 0.77561 -0.25777 0.00058 -0.01436 -0.11497 0.00008 -0.00045 -0.04817 -0.08772 0.00923 0.18130 -0.15719 -0.07137 -0.01864 -0.01391 0.01036 0.02024 0.01909 -0.01190 -0.00371 -0.02006 -0.00002 -0.00249 0.01069 -0.03124 -0.01489 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 15 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|15 H 1S|2S 0.74386 1.22398 0.97518 1.00950 1.09645 0.91830 1.79817 1.78665 1.80210 0.22734 0.22846 0.22765 0.86801 0.71903 0.91168 0.84930 0.64756 0.96062 0.74386 1.22398 0.97517 1.00954 1.09658 0.91830 1.79842 1.78640 1.80209 0.22731 0.22848 0.22764 0.87129 0.71586 0.91169 0.85377 0.64257 0.96004 1.13104 0.86120 1.03413 0.90600 1.36276 1.13924 1.40709 0.45521 0.34010 0.49693 1.13104 0.86123 1.03230 0.91331 1.37270 1.33345 1.19883 0.46899 0.45768 0.38250 1.13104 0.86123 1.03231 0.91327 1.37273 1.33248 1.19982 0.46894 0.45706 0.38297 1.15969 0.83035 0.88765 0.71885 0.99335 1.11129 0.84421 -0.06066 0.14550 0.26237 1.15968 0.83036 0.88709 0.71759 0.99926 1.10653 0.84635 -0.06887 0.13432 0.26025 1.15903 0.83137 0.81696 0.74769 0.95044 1.01634 1.19095 0.17059 0.21622 0.51587 1.17424 0.81436 0.77158 0.32974 0.89157 0.84291 0.86756 -0.03467 0.24326 0.23357 1.17437 0.81413 0.76923 0.22514 0.86041 0.91497 0.80440 -0.02032 -0.26282 0.17329 1.17486 0.81376 0.81674 0.33123 0.89874 0.69014 0.69863 0.11345 0.06192 0.06106 1.17432 0.81414 0.74513 0.61072 0.88539 0.81255 0.85975 0.11184 0.06153 0.23905 1.17433 0.81413 0.74633 0.60981 0.88921 0.81205 0.85643 0.11026 0.05949 0.23701 0.48263 0.17944 0.48263 0.17939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl F F F N N N C C C C C H H 0.006165 0.007009 -0.133693 -0.152042 -0.151844 0.107404 0.127448 -0.615459 -0.134107 0.547212 0.339458 -0.314418 -0.309042 0.337933 0.337976 0.00000 -2.81425381e+00 3.93988887e-02 3.90635758e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1531 0.1001 0.0099 7.1538 -74.5451 -93.6170 -87.5365 0.5527 -0.0469 -0.0024 10.6878 -8.3842 -2.3036 0.5527 -0.0469 -0.0024 1.1156 -2.4345 -0.1078 23.2346 0.5782 0.1715 35.3914 1.4568 0.0131 -0.0043 -2026.1996 -1514.0860 -158.2994 9.5710 -0.0192 4.5575 -0.2803 0.8399 -0.2905 -618.0130 -439.0554 -282.0167 -0.0690 0.1850 6.2631 0 -1574.7548601 5.788E-9 1.363E-4 7.9461086,-6.2334221,-1.7126865,0.4109243,-0.0348384,-0.0017815 C01 [X(C5H2Cl2F3N3)] -2.8142538 0.0393989 0.0039064 @ 0.000016871 -0.000036266 -0.000070517 0.000008308 0.000025319 -0.000077842 -0.000134720 -0.000195219 -0.000001622 -0.000084490 0.000051034 -0.000113304 -0.000097132 0.000048866 0.000093023 0.000080349 -0.000156025 0.000010806 0.000101475 0.000209621 0.000005884 0.000037920 0.000001472 0.000062563 -0.000364616 -0.000049793 -0.000214953 0.000166260 -0.000013517 -0.000143188 0.000500023 0.000094195 0.000064941 -0.000054505 0.000114345 0.000210317 -0.000089586 -0.000098938 0.000235422 -0.000043372 -0.000009628 -0.000029909 -0.000042785 0.000014535 -0.000031621 229.97480959999996 AuxInfo=1/0/N:10,12,13,9,11,1,2,3,4,5,8,6,7/E:(2,3)(6,7)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:15ClClFFFN2N2NC3C3CC3C3HH/rB:;;;;;;;s6s7;s8;s3s4s5s9;s1s6s10;s2s7s10;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244865 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H2Cl2F3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.97480959999996 0 1 AuxInfo=1/0/N:10,12,13,9,11,1,2,3,4,5,8,6,7/E:(2,3)(6,7)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:15ClClFFFN2N2NC3C3CC3C3HH/rB:;;;;;;;s6s7;s8;s3s4s5s9;s1s6s10;s2s7s10;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14645.inp" -scrdir="/scratch/" chk=000244865-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 000244865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 19 19 19 14 14 14 12 12 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 1 2 2 2 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000503 0.000134 0.004884 0.001846 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.464926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.8134310569 150 344 150 57 57 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.97480959999996 AuxInfo=1/0/N:10,12,13,9,11,1,2,3,4,5,8,6,7/E:(2,3)(6,7)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:15ClClFFFN2N2NC3C3CC3C3HH/rB:;;;;;;;s6s7;s8;s3s4s5s9;s1s6s10;s2s7s10;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 5.578548 0.000000 5.162601 6.370865 0.000000 6.096402 5.406728 2.267798 0.000000 6.100323 5.405539 2.267743 2.267845 0.000000 2.720860 4.564318 2.716737 3.461241 3.463019 0.000000 4.561611 2.720244 3.660152 2.926786 2.924375 2.405509 0.000000 3.070983 3.070696 6.336360 6.289731 6.290724 3.697140 3.694399 0.000000 3.981713 3.984868 2.428301 2.422604 2.422811 1.357807 1.361093 4.128210 0.000000 2.789673 2.791243 5.004430 4.964271 4.964704 2.446119 2.444095 1.365747 2.762464 0.000000 5.190878 5.157656 1.400814 1.416271 1.416103 2.476533 2.447349 5.642625 1.514693 4.276912 0.000000 1.824696 4.077456 4.046228 4.555085 4.556397 1.329517 2.736920 2.472432 2.294425 1.434929 3.685060 0.000000 4.078025 1.824446 4.724958 4.166174 4.164416 2.739877 1.326983 2.472856 2.296694 1.436861 3.664869 2.383937 0.000000 4.086979 2.616280 7.050345 6.751474 6.752538 4.515146 4.014204 1.019121 4.720140 2.072028 6.209438 3.385048 2.692372 0.000000 2.617437 4.086613 6.730860 6.935681 6.938150 4.017369 4.512729 1.019105 4.719957 2.071760 6.218900 2.692848 3.385813 1.766402 0.000000 C5H2Cl2F3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.97480959999996 AuxInfo=1/0/N:10,12,13,9,11,1,2,3,4,5,8,6,7/E:(2,3)(6,7)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:15ClClFFFN2N2NC3C3CC3C3HH/rB:;;;;;;;s6s7;s8;s3s4s5s9;s1s6s10;s2s7s10;s8;s8;/rC:;;;;;;;;;;;;;;; 0.7039789 0.4479237 0.2890443 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= 4095 NPrTT= 20780 LenC2= 3557 LenP2D= 11965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.76D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1574.54854649227 -1574.48261267970 0.065933812564 -1574.74233759821 -0.259724918506 -1574.73137149667 0.010966101539 -1574.75270526611 -0.021333769444 -1574.75445033714 -0.001745071022 -1574.75468571565 -0.000235378512 -1574.75470376983 -0.000018054187 -1574.75485893407 -0.000155164233 -1574.75485882790 0.000000106170 -1574.75485897153 -0.000000143628 -1574.75485924036 -0.000000268833 -1574.75485926855 -0.000000028188 -1574.75485927006 -0.000000001512 -1574.75485927012 -0.000000000062 -1574.75485927012 0.000000000000 -1574.75485927014 -0.000000000016 -1574.75485927 17 1.569478052295e+03 -5.720970793112e+03 1.579924450490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65942995. IVT= 88120 IEndB= 88120 NGot= 939524096 MDV= 875302502 LenX= 875302502 LenY= 875279561 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= 11325 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65859745. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.10D-14 2.08D-09 XBig12= 3.54D+02 1.46D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.10D-14 2.08D-09 XBig12= 1.31D+02 2.65D+00. 45 vectors produced by pass 2 Test12= 1.10D-14 2.08D-09 XBig12= 8.38D-01 2.64D-01. 45 vectors produced by pass 3 Test12= 1.10D-14 2.08D-09 XBig12= 1.38D-03 6.37D-03. 43 vectors produced by pass 4 Test12= 1.10D-14 2.08D-09 XBig12= 5.73D-07 1.27D-04. 18 vectors produced by pass 5 Test12= 1.10D-14 2.08D-09 XBig12= 1.40D-10 1.51D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 2.08D-09 XBig12= 2.67D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 244 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.557 -0.499 123.432 0.023 0.001 42.863 279.059 -0.560 256.284 0.034 0.002 67.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471.500S 2018-01-23T22:05:18.000+01:00 -100.74783 -100.74745 -24.31057 -24.30566 -24.30560 -14.07515 -14.06743 -14.06676 -10.16340 -10.04548 -10.04479 -10.03655 -10.02788 -9.22661 -9.22623 -7.05236 -7.05198 -7.03872 -7.03834 -7.03828 -7.03791 -1.19492 -1.11915 -1.11345 -0.98497 -0.91297 -0.89756 -0.82141 -0.80740 -0.75485 -0.69563 -0.63010 -0.61677 -0.57656 -0.54130 -0.53804 -0.52246 -0.51697 -0.49358 -0.45589 -0.45079 -0.42320 -0.39299 -0.39118 -0.37767 -0.37573 -0.36241 -0.36178 -0.35446 -0.34573 -0.32035 -0.31914 -0.31173 -0.31011 -0.29796 -0.25870 -0.24483 -0.11565 -0.11196 -0.07635 -0.03575 0.01545 0.02797 0.03375 0.04639 0.06966 0.08725 0.12855 0.15711 0.17217 0.17480 0.19736 0.21404 0.22461 0.24190 0.26471 0.28332 0.30785 0.31532 0.32926 0.33398 0.34242 0.36132 0.36373 0.37349 0.38269 0.40215 0.42421 0.46733 0.47877 0.48016 0.51244 0.51435 0.53235 0.58721 0.60858 0.63759 0.64498 0.66597 0.68455 0.68554 0.68908 0.71032 0.74122 0.74983 0.76671 0.76889 0.80356 0.80822 0.84135 0.87875 0.88950 0.95954 0.96348 0.99069 1.00578 1.02083 1.07375 1.08285 1.10518 1.11646 1.17455 1.22080 1.33198 1.39322 1.43740 1.76660 1.86789 2.19600 5.83355 5.83875 5.86138 5.86814 5.87390 5.88265 8.75423 8.84020 22.22557 22.34149 22.46448 22.48913 22.59704 31.42666 31.45365 31.49151 52.89407 52.93206 53.06003 217.65022 217.75397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl F F F N N N C C C C C H H 0.006155 0.007015 -0.133696 -0.152042 -0.151844 0.107395 0.127454 -0.615457 -0.134117 0.547207 0.339468 -0.314413 -0.309033 0.337935 0.337975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl F F F N N N C C C C C 0.006155 0.007015 -0.133696 -0.152042 -0.151844 0.107395 0.127454 0.060452 -0.134117 0.547207 0.339468 -0.314413 -0.309033 0.00000 2.81452464e+00 3.63303466e-03 1.71907775e-03 1.29557100e+02 -4.99311718e-01 1.23431661e+02 2.31748906e-02 9.75296056e-04 4.28634515e+01 -5.9936 -5.7131 -0.0018 -0.0015 -0.0008 6.2537 15.6819 74.8641 98.3034 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 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 15.1895 74.8605 98.3030 125.7947 185.9776 210.8118 258.3621 265.8754 293.6551 303.7112 356.2195 386.9499 406.7121 476.8973 491.3495 500.3402 549.6031 554.2611 574.9725 608.6721 670.8872 727.7210 737.1433 783.8031 799.7166 1001.4103 1044.6263 1062.5715 1085.6474 1100.8314 1277.9341 1343.6077 1368.7110 1445.1276 1464.3265 1559.7472 1629.2508 3519.4734 3663.7373 19.7027 6.5221 18.0815 20.2558 25.9488 14.1278 10.8059 7.3548 11.9754 8.4703 14.5409 10.0392 16.3118 7.9987 10.6412 1.0616 7.9439 1.2792 7.4622 13.5061 12.4065 10.9255 9.2047 12.5526 12.0495 13.0230 6.6213 1.9467 11.3939 10.2348 6.4133 12.5098 11.2923 7.5621 8.8240 2.4708 1.7934 1.0452 1.1048 0.0027 0.0215 0.1029 0.1889 0.5288 0.3699 0.4250 0.3063 0.6084 0.4603 1.0871 0.8856 1.5897 1.0718 1.5136 0.1566 1.4138 0.2315 1.4535 2.9481 3.2900 3.4090 2.9469 4.5436 4.5404 7.6946 4.2571 1.2950 7.9122 7.3075 6.1709 13.3060 12.4639 9.3047 11.1479 3.5416 2.8048 7.6276 8.7372 0.0369 3.9380 0.2498 0.0622 0.3350 0.0538 2.9900 0.9932 2.3861 4.3443 3.8312 3.4440 9.7523 0.0591 0.5816 0.2111 0.6614 279.1213 1.0184 54.5643 11.1379 14.6375 93.4453 0.0601 63.7088 249.7030 72.6453 241.4764 108.3886 123.1187 36.7448 15.9684 277.5921 170.0432 95.6500 3.4329 245.7783 127.6301 57.6846 17 17 9 9 9 7 7 7 6 6 6 6 6 1 1 0.00 0.00 -0.19 0.00 0.00 0.17 0.00 0.00 0.52 -0.04 0.47 -0.29 0.04 -0.47 -0.29 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 -0.08 -0.12 -0.02 -0.05 0.12 0.02 -0.05 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.48 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.56 0.00 0.00 -0.56 0.00 0.00 0.27 0.00 0.00 0.30 0.00 0.00 0.14 0.36 0.04 0.07 -0.35 -0.04 0.07 0.00 0.00 -0.33 0.00 0.00 -0.34 0.00 0.00 -0.13 0.00 0.00 -0.40 0.00 0.00 -0.22 0.00 0.00 -0.08 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.30 0.02 0.00 0.33 0.03 0.00 0.44 -0.26 0.00 -0.25 -0.26 0.00 -0.26 -0.26 0.00 -0.05 0.25 0.00 0.05 0.24 0.00 0.01 -0.03 0.00 0.00 0.26 0.00 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