Gaussian 09 GINC-KIMIK2026 CBGUSER 000283867 EM64L-G09RevD.01 26-Mar-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 183.13650319999994 0 1 AuxInfo=1/0/N:10,11,7,8,12,9,6,2,5,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SFO1O1O1C3C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;;s1;s6;s6;;s7s9;s8s9;s5s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26591.inp" -scrdir="/scratch/" chk=000283867.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 000283867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 19 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 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 1 1 1 5 6 6 7 7 8 8 9 9 9 10 11 12 2 3 4 6 12 7 8 10 13 11 14 10 11 12 15 16 17 1.5794 1.4302 1.4295 1.7279 1.2095 1.3991 1.3975 1.3976 1.097 1.3988 1.0971 1.4019 1.4004 1.5028 1.0906 1.0955 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 5 5 9 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 6 4 6 6 7 8 8 10 13 13 11 14 14 11 12 12 9 15 15 9 16 16 9 17 17 103.6414 103.7408 101.4868 123.3785 110.7169 110.9439 119.6351 119.8477 120.5157 119.9005 120.3032 119.7945 119.7166 120.5097 119.772 120.3751 120.0247 119.6001 119.6452 119.7535 120.6012 119.8456 120.7948 119.3596 122.0433 122.25 115.7067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 4 1 1 8 8 1 1 7 7 6 6 13 13 6 6 14 14 11 11 12 12 10 10 12 12 10 10 11 11 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 7 8 7 8 7 8 10 13 10 13 11 14 11 14 9 15 9 15 9 16 9 16 7 15 7 15 8 16 8 16 5 17 5 17 -90.1835 90.2559 19.3378 -160.2228 160.1035 -19.4571 -179.9022 -0.3855 -0.3446 179.1721 179.9059 0.3731 0.3493 -179.1836 0.0739 -179.9785 -179.4453 0.5022 -0.084 179.9582 179.4523 -0.5055 0.1898 -179.7573 -179.8994 0.1534 -0.1849 179.7734 179.904 -0.1377 -179.8547 0.1583 0.0567 -179.9303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3741 NPrTT= 19181 LenC2= 3430 LenP2D= 11902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.73D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00729 0.00949 0.01706 0.01827 0.02080 0.02093 0.02094 0.02105 0.02110 0.02115 0.02385 0.07209 0.09057 0.13366 0.15075 0.15798 0.15998 0.16003 0.16019 0.16643 0.20187 0.22033 0.22291 0.23408 0.24402 0.25003 0.25021 0.25118 0.25261 0.27304 0.32361 0.33922 0.34008 0.34212 0.34214 0.34842 0.41728 0.41918 0.44738 0.45688 0.46119 0.50701 0.76464 0.98633 1.05524 RFO step: Lambda=-4.81535107D-07. 1 2 3 0.00178295 0.00000214 0.00000000 0.00000214 0.00000053 0.00000053 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 3.50541 3.03555 3.03454 3.54817 2.37415 2.65353 2.65905 2.66660 2.06766 2.66092 2.06789 2.68111 2.68565 2.82185 2.07162 2.06927 2.11372 1.85301 1.85241 1.69125 2.14381 1.93016 1.93302 2.04852 2.05460 2.18002 2.04057 2.11326 2.12930 2.04410 2.11216 2.12688 2.10434 2.08271 2.09612 2.10026 2.08922 2.09370 2.09706 2.11442 2.07170 2.16311 2.11366 2.00642 -1.60202 1.54945 0.32115 -2.81056 2.75789 -0.37382 -3.12981 0.00116 0.00112 3.13209 3.12987 -0.00179 -0.00102 -3.13268 -0.00360 3.14071 -3.13447 0.00985 0.00339 -3.14099 3.13496 -0.00942 0.00612 -3.13820 -3.14052 -0.00166 -0.00600 3.13831 3.14068 0.00180 -3.13529 0.00609 0.00128 -3.14053 0.00010 -0.00032 -0.00033 0.00013 0.00010 -0.00009 -0.00004 -0.00006 0.00002 -0.00009 0.00002 -0.00001 -0.00003 -0.00010 -0.00002 0.00001 -0.00008 0.00002 -0.00004 0.00000 -0.00006 0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00004 0.00008 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00046 -0.00017 -0.00017 -0.00020 0.00012 0.00000 0.00005 -0.00021 0.00003 -0.00025 0.00003 -0.00014 0.00003 -0.00033 -0.00001 0.00003 0.00016 0.00036 0.00020 0.00021 -0.00053 -0.00002 0.00001 0.00019 0.00018 -0.00037 0.00023 -0.00032 0.00010 0.00021 -0.00032 0.00011 -0.00010 -0.00016 0.00027 0.00002 0.00003 -0.00006 0.00001 -0.00004 0.00002 0.00000 0.00007 -0.00008 -0.00101 -0.00094 -0.00052 -0.00046 -0.00133 -0.00127 0.00010 0.00013 0.00004 0.00007 -0.00005 -0.00005 0.00002 0.00002 -0.00005 -0.00002 -0.00008 -0.00004 -0.00005 -0.00003 -0.00006 -0.00003 0.00001 -0.00002 0.00010 0.00006 0.00004 0.00002 -0.00005 -0.00007 -0.00050 0.00043 -0.00042 0.00051 0.00021 -0.00036 -0.00037 0.00010 0.00008 -0.00007 0.00003 0.00001 0.00005 -0.00005 0.00004 0.00014 -0.00001 -0.00006 -0.00003 -0.00001 -0.00025 0.00013 -0.00027 -0.00010 -0.00004 0.00003 0.00021 -0.00001 -0.00003 0.00003 -0.00005 0.00007 -0.00001 0.00003 0.00004 -0.00007 -0.00006 -0.00003 0.00009 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00005 -0.00035 0.00040 -0.00265 -0.00245 -0.00255 -0.00235 -0.00236 -0.00216 -0.00022 0.00040 -0.00044 0.00019 0.00006 -0.00022 0.00028 -0.00001 0.00061 0.00024 -0.00003 -0.00040 -0.00029 -0.00022 0.00000 0.00006 -0.00065 -0.00028 -0.00015 0.00022 0.00048 0.00042 -0.00002 -0.00008 -0.00015 -0.00074 0.00035 -0.00025 0.00067 -0.00052 -0.00054 -0.00010 0.00019 -0.00006 0.00009 -0.00020 0.00008 -0.00030 0.00007 0.00000 0.00002 -0.00039 -0.00004 0.00001 -0.00009 0.00049 -0.00007 0.00011 -0.00057 0.00001 0.00022 0.00018 0.00016 -0.00034 0.00017 -0.00026 0.00009 0.00024 -0.00028 0.00004 -0.00016 -0.00019 0.00036 0.00008 0.00001 -0.00008 0.00002 -0.00005 0.00003 -0.00004 -0.00028 0.00032 -0.00366 -0.00339 -0.00307 -0.00280 -0.00369 -0.00343 -0.00012 0.00053 -0.00040 0.00025 0.00001 -0.00027 0.00030 0.00001 0.00055 0.00022 -0.00011 -0.00044 -0.00034 -0.00026 -0.00005 0.00003 -0.00063 -0.00030 -0.00005 0.00028 0.00052 0.00044 -0.00006 -0.00014 -0.00065 -0.00031 -0.00007 0.00027 3.50608 3.03503 3.03400 3.54807 2.37435 2.65346 2.65913 2.66640 2.06774 2.66062 2.06796 2.68110 2.68567 2.82146 2.07158 2.06929 2.11363 1.85350 1.85234 1.69136 2.14323 1.93017 1.93323 2.04870 2.05475 2.17968 2.04074 2.11301 2.12939 2.04434 2.11188 2.12692 2.10417 2.08252 2.09648 2.10033 2.08923 2.09362 2.09708 2.11436 2.07174 2.16307 2.11338 2.00673 -1.60568 1.54606 0.31808 -2.81336 2.75420 -0.37725 -3.12993 0.00170 0.00072 3.13234 3.12989 -0.00206 -0.00072 -3.13267 -0.00305 3.14093 -3.13457 0.00941 0.00305 -3.14124 3.13490 -0.00939 0.00548 -3.13850 -3.14057 -0.00137 -0.00548 3.13875 3.14061 0.00166 -3.13594 0.00577 0.00121 -3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000064 0.008975 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.339425e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 5 6 6 7 7 8 8 9 9 9 10 11 12 2 3 4 6 12 7 8 10 13 11 14 10 11 12 15 16 17 1.855 1.6063 1.6058 1.8776 1.2563 1.4042 1.4071 1.4111 1.0942 1.4081 1.0943 1.4188 1.4212 1.4933 1.0963 1.095 1.1185 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 1 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 5 5 9 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 6 4 6 6 7 8 8 10 13 13 11 14 14 11 12 12 9 15 15 9 16 16 9 17 17 106.1697 106.135 96.9017 122.8311 110.5898 110.7538 117.3715 117.7197 124.9061 116.916 121.0811 121.9999 117.1184 121.0179 121.8611 120.5697 119.3307 120.099 120.3359 119.7037 119.9602 120.1529 121.1471 118.6998 123.9369 121.1039 114.9592 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D26 D27 D28 D29 D30 D31 D32 D33 2 2 3 3 4 4 1 1 8 8 1 1 7 7 6 6 13 13 6 6 14 14 11 11 12 12 10 10 12 12 10 10 11 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 7 8 7 8 7 8 10 13 10 13 11 14 11 14 9 15 9 15 9 16 9 16 7 15 7 15 8 16 8 16 5 17 5 -91.7892 88.7771 18.4005 -161.0331 158.0153 -21.4183 -179.3246 0.0667 0.064 179.4554 179.3284 -0.1023 -0.0583 -179.4891 -0.2065 179.9494 -179.5918 0.5641 0.1942 -179.9654 179.6198 -0.5397 0.3505 -179.8059 -179.9385 -0.0949 -0.3437 179.812 179.9475 0.1032 -179.639 0.3487 0.0735 -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 0 183.13650319999994 AuxInfo=1/0/N:10,11,7,8,12,9,6,2,5,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SFO1O1O1C3C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;;s1;s6;s6;;s7s9;s8s9;s5s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.579440 0.000000 1.430210 2.367624 0.000000 1.429510 2.368697 2.517664 0.000000 6.736875 7.217613 7.532538 7.187329 0.000000 1.727950 2.562701 2.603801 2.606763 5.035758 0.000000 2.708195 3.370937 2.959429 3.860586 4.793698 1.399139 0.000000 2.709696 3.373184 3.859001 2.968331 4.239670 1.397489 2.428220 0.000000 4.516422 5.074598 5.195178 5.202940 2.376976 2.788478 2.420098 2.422298 0.000000 4.008350 4.580545 4.345888 5.007925 3.621177 2.420810 1.397575 2.805453 1.401930 0.000000 4.008880 4.581822 5.002608 4.356082 2.842773 2.418181 2.801356 1.398786 1.400422 2.431482 0.000000 6.019238 6.521497 6.659678 6.665740 1.209470 4.291290 3.797935 3.795961 1.502825 2.516410 2.509733 0.000000 2.861403 3.449635 2.579334 4.192119 5.752541 2.170242 1.097013 3.422642 3.414628 2.163395 3.898331 4.678081 0.000000 2.868401 3.457534 4.198000 2.595306 4.912953 2.171047 3.424405 1.097125 3.415850 3.902539 2.164334 4.672794 4.331140 0.000000 4.865835 5.379301 4.964185 5.968359 3.938694 3.408004 2.157668 3.896063 2.170610 1.090623 3.422407 2.733233 2.483933 4.993142 0.000000 4.883339 5.397601 5.978137 4.996137 2.537416 3.417286 3.896719 2.173847 2.159981 3.418692 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74093 1.22755 0.97462 1.00639 1.18817 0.26546 1.80153 1.80208 1.79676 0.20740 0.20651 0.20811 0.77907 0.78115 0.71340 0.44711 0.18985 0.40084 1.13100 0.86130 1.01650 0.95640 1.37953 1.40386 1.15109 0.51682 0.51012 0.39598 1.13254 0.85899 0.96429 1.00650 1.20685 1.02531 1.18346 0.41841 0.30154 0.42223 1.13254 0.85899 0.96458 1.00669 1.23051 1.00384 1.18102 0.43515 0.28474 0.41957 1.13250 0.85917 0.98007 0.84115 1.27431 1.18802 0.92543 0.35026 0.26786 0.32960 1.17421 0.81391 0.75259 0.55890 0.85477 0.96650 0.86228 -0.06875 0.00280 0.25746 1.17437 0.81402 0.75535 0.54159 0.93913 0.93998 0.74101 0.00496 0.09070 0.19805 1.17437 0.81401 0.75496 0.55045 0.93150 0.94981 0.73834 -0.03214 0.12239 0.20143 1.17439 0.81393 0.76436 0.41771 0.91992 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2.183619 1.096255 3.457559 2.720597 2.534262 5.040186 0.000000 5.007106 5.514981 6.235981 5.169815 2.595983 3.411315 3.948833 2.185595 2.171054 3.447157 1.095012 2.716192 5.042762 2.552133 4.345614 0.000000 6.677710 7.156835 7.185288 7.584898 2.069158 4.831814 4.078647 4.662155 2.211456 2.669562 3.493615 1.118531 4.783811 5.641077 2.402046 3.816939 0.000000 2.1213990 0.3898566 0.3623220 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= 136 136 136 136 136 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 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= 3741 NPrTT= 19181 LenC2= 3400 LenP2D= 11677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.87D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -991.774183740898 -991.924063834230 -0.149880093332 -992.090849874257 -0.166786040027 -989.659823247363 2.431026626894 -991.982190818473 -2.322367571111 -992.215412653451 -0.233221834977 -992.264602935029 -0.049190281579 -992.271203808557 -0.006600873528 -992.272424542493 -0.001220733936 -992.272526299109 -0.000101756616 -992.272530752317 -0.000004453208 -992.272635957119 -0.000105204802 -992.272635904206 0.000000052913 -992.272636062419 -0.000000158214 -992.272636130679 -0.000000068260 -992.272636138430 -0.000000007751 -992.272636138795 -0.000000000365 -992.272636138867 -0.000000000072 -992.272636138876 -0.000000000010 -992.272636138872 0.000000000004 -992.272636139 20 9.906411731984e+02 -3.938154873285e+03 1.155412383143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42142657e+00 8.23288879e-01 -1.03633457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 9 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 -0.100075889 0.007722104 0.001952900 0.027385531 -0.002976083 -0.142304260 0.079138778 0.170730469 0.070246452 0.055804610 -0.179403667 0.073147461 -0.045728653 -0.054537603 -0.000858506 -0.056943984 0.005893453 -0.002501815 0.009398271 0.017102228 -0.000443322 0.001898852 -0.018517051 -0.000400211 -0.014510459 0.006653807 -0.001023683 0.000405094 0.004818473 0.000467730 0.001023692 -0.011706140 0.000664671 0.045731180 0.039122197 0.001109035 0.000721314 -0.001516659 0.000154016 0.000804636 0.001478629 0.000139261 -0.001945392 0.002942562 -0.000100347 -0.000284682 0.000881093 -0.000031886 -0.002822899 0.011312191 -0.000217495 0.179403667 0.049578282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.370840878422 -992.370862506382 -0.000021627960 -992.370856532593 0.000005973790 -992.370862905539 -0.000006372946 -992.370863142223 -0.000000236685 -992.370863197051 -0.000000054828 -992.370863206336 -0.000000009285 -992.370863206993 -0.000000000657 -992.370863207171 -0.000000000178 -992.370863207202 -0.000000000031 -992.370863207205 -0.000000000003 -992.370863207 11 9.886431920406e+02 -3.856365220858e+03 1.116308969898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 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 -88.354956 -24.271875 -18.825478 -18.825443 -18.800884 -10.022717 -10.012110 -9.979812 -9.978260 -9.975660 -9.974700 -9.969643 -7.945674 -5.965548 -5.964103 -5.962754 -1.074693 -1.010986 -0.991466 -0.944088 -0.853247 -0.771300 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22.511587 22.581374 22.654070 22.713482 41.379087 41.385285 41.487029 52.836896 191.457509 121.098324 37.171852 29.117762 29.117758 29.117252 15.955625 15.953213 15.954473 15.954466 15.954808 15.954013 15.954490 18.407563 17.469204 17.476738 17.477378 3.341902 3.186029 2.673559 2.882828 1.559371 1.839428 1.637995 2.412178 1.698135 2.026730 1.425818 1.811051 1.660045 2.366860 1.715785 1.479704 2.132299 1.531875 1.858799 1.161927 2.013475 1.548066 1.480152 2.971350 2.971044 2.604070 2.151266 2.084383 1.651074 1.551231 2.484669 2.273578 3.217585 2.319332 2.200252 2.126445 2.120070 2.905988 3.036399 1.795172 1.257623 1.445302 1.316586 1.347307 1.450701 1.513960 0.978039 1.518575 1.219153 1.287100 1.442217 1.636771 2.150175 1.708355 1.336836 1.796661 1.654794 1.939215 1.649739 1.632332 1.529809 2.357026 2.119005 2.152668 1.520902 2.048528 2.549966 1.677767 2.207477 2.614564 2.536603 2.887496 3.146660 2.568407 2.625593 2.588463 2.128648 2.176408 2.541092 2.512520 2.627365 2.603712 2.563161 2.750201 2.650602 2.650773 2.697176 2.713121 2.957634 3.077565 3.114847 3.418157 3.194397 3.154443 2.967828 3.093252 3.077348 2.668573 2.605420 2.594517 2.904399 5.057163 4.620392 3.158346 5.038659 5.689507 13.792888 13.870523 13.883604 29.687846 57.410682 57.409297 57.402347 57.405943 57.390574 57.397039 57.383286 105.854581 105.854555 105.844919 135.458512 495.270268 9.886431920406D+02 PT834.500S 2018-03-26T22:00:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S F O O O C C C C C C C H H H H H 1.263073 -0.322594 -0.520121 -0.517633 -0.148355 -0.174653 -0.199160 -0.205127 0.405473 -0.355814 -0.337588 -0.193364 0.286045 0.287376 0.258082 0.288878 0.185483 0.00000 -10.02272 -10.01211 -9.97981 -9.97826 -9.97566 -9.97470 -9.96964 -7.94567 -5.96555 -5.96410 -5.96275 -1.07469 -1.01099 -0.99147 -0.94409 -0.85325 -0.77130 -0.74650 -0.69011 -0.62265 -0.61248 -0.56448 -0.52597 -0.49346 -0.48276 -0.46883 -0.45339 -0.44619 -0.44113 -0.41114 -0.40872 -0.39168 -0.37439 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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 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 -88.35496 -24.27188 -18.82548 -18.82544 -18.80088 -10.02272 -10.01211 -9.97981 -9.97826 -9.97566 -9.97470 -9.96964 -7.94567 -5.96555 -5.96410 -5.96275 -1.07469 -1.01099 -0.99147 -0.94409 -0.85325 -0.77130 -0.74650 -0.69011 -0.62265 -0.61248 -0.56448 -0.52597 -0.49346 -0.48276 -0.46883 -0.45339 -0.44619 -0.44113 -0.41114 -0.40872 -0.39168 -0.37439 -0.36669 -0.34133 -0.33521 -0.32407 -0.30249 -0.29758 -0.29251 -0.29050 -0.28925 -0.24312 -0.17032 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74109 1.22730 0.97827 1.00469 1.17749 0.52157 1.79812 1.79654 1.79500 0.20872 0.20739 0.20984 0.71797 0.71365 0.66155 0.46026 0.21554 0.46836 1.13116 0.86131 1.02695 0.95742 1.38947 1.39123 1.06528 0.54773 0.54284 0.42529 1.13291 0.85879 0.99061 1.01172 1.19897 0.91616 1.13342 0.46103 0.32500 0.44234 1.13291 0.85879 0.99085 1.01206 1.23005 0.89963 1.11816 0.47667 0.31542 0.43351 1.13259 0.85909 0.98325 0.86316 1.24678 1.18056 0.92213 0.35630 0.29652 0.33992 1.17449 0.81388 0.75808 0.60115 0.75999 0.96032 0.84219 -0.04812 -0.03534 0.26142 1.17438 0.81406 0.75690 0.54556 0.93116 0.93566 0.74828 0.01897 0.08210 0.20094 1.17439 0.81405 0.75688 0.55165 0.92319 0.94502 0.74610 -0.01742 0.11108 0.20365 1.17441 0.81398 0.76356 0.41940 0.91491 0.92027 0.76081 -0.11958 -0.27245 0.22333 1.17441 0.81403 0.75684 0.56513 0.91554 0.94835 0.73661 0.07966 0.12391 0.22884 1.17441 0.81400 0.75843 0.57172 0.92322 0.95114 0.72472 0.08295 0.12306 0.20259 1.17463 0.81395 0.79676 0.49222 0.90468 0.92611 0.65559 0.10682 0.14373 0.16891 0.50482 0.20068 0.50481 0.20144 0.51065 0.23249 0.50613 0.20219 0.51052 0.30873 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S F O O O C C C C C C C H H H H H 1.096659 -0.338659 -0.470943 -0.468045 -0.180307 -0.088046 -0.208017 -0.208569 0.401365 -0.343334 -0.326256 -0.183403 0.294499 0.293753 0.256865 0.291683 0.180754 0.00000 -1.43725354e+00 8.47871859e-01 2.19305242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6531 2.1551 0.5574 4.2779 -104.0258 -70.5846 -80.9413 -7.2037 0.3846 -0.1599 -18.8419 14.5993 4.2426 -7.2037 0.3846 -0.1599 -46.3064 6.0211 0.4444 -40.9666 34.5998 -1.6242 -29.8626 -0.0402 -6.1063 0.7370 -3461.6944 -446.4764 -206.0156 -137.8792 -49.4752 9.3454 1.9904 -11.4254 -0.0971 -602.2118 -547.1295 -123.6136 -3.6893 -23.0365 7.9395 0 -992.3708632 5.248E-9 1.112E-4 -14.0085031,10.85425,3.154253,-5.3557702,0.2859559,-0.1189143 C01 [X(C7H5F1O3S1)] -1.4372535 0.8478719 0.2193052 @ 0.000285347 -0.000014650 0.000319918 0.000016770 -0.000056716 -0.000099689 -0.000109167 -0.000287169 -0.000095180 -0.000062312 0.000307657 -0.000103667 -0.000061833 -0.000073892 -0.000013979 -0.000168626 0.000062030 -0.000059334 -0.000046197 -0.000093020 0.000094994 -0.000091687 0.000061982 0.000001142 -0.000108038 -0.000090017 0.000035365 0.000047531 0.000007204 -0.000051900 0.000095606 0.000038939 -0.000023160 0.000188049 0.000244952 0.000033220 0.000020799 0.000010350 -0.000017919 0.000009569 -0.000012329 0.000001332 0.000009347 -0.000018235 -0.000005425 -0.000003606 -0.000003461 -0.000000894 -0.000021551 -0.000083624 -0.000014824 183.13650319999994 AuxInfo=1/0/N:10,11,7,8,12,9,6,2,5,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SFO1O1O1C3C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;;s1;s6;s6;;s7s9;s8s9;s5s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000283867 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5FO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.13650319999994 0 1 AuxInfo=1/0/N:10,11,7,8,12,9,6,2,5,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SFO1O1O1C3C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;;s1;s6;s6;;s7s9;s8s9;s5s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27147.inp" -scrdir="/scratch/" chk=000283867-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 000283867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 19 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 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| 0.000322 0.000113 0.059262 0.014485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.019673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.0421747135 138 320 138 48 48 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 0 183.13650319999994 AuxInfo=1/0/N:10,11,7,8,12,9,6,2,5,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SFO1O1O1C3C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;;s1;s6;s6;;s7s9;s8s9;s5s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.854983 0.000000 1.606343 2.771447 0.000000 1.605810 2.770413 2.820633 0.000000 6.920491 7.380373 7.813687 7.441294 0.000000 1.877610 2.793465 2.868296 2.870688 5.070776 0.000000 2.814511 3.553971 3.129547 4.104174 4.878817 1.404185 0.000000 2.821913 3.526343 4.116690 3.152929 4.319582 1.407106 2.492582 0.000000 4.641041 5.209607 5.415138 5.421043 2.429599 2.763477 2.454891 2.452125 0.000000 4.123733 4.732521 4.526560 5.242700 3.680336 2.399352 1.411104 2.850071 1.418780 0.000000 4.127878 4.711072 5.249550 4.543625 2.913392 2.401873 2.854296 1.408096 1.421187 2.466513 0.000000 6.134249 6.629444 6.859002 6.870276 1.256348 4.256708 3.813861 3.817929 1.493259 2.513633 2.525498 0.000000 2.924937 3.621118 2.668552 4.407323 5.845342 2.180655 1.094158 3.474007 3.458815 2.196532 3.948043 4.707994 0.000000 2.935135 3.571282 4.429380 2.707982 5.018450 2.182728 3.473226 1.094280 3.456298 3.943939 2.192463 4.715100 4.360418 0.000000 4.988310 5.534867 5.126767 6.215203 3.975889 3.400994 2.173945 3.946269 2.183619 1.096255 3.457560 2.720598 2.534261 5.040187 0.000000 5.007106 5.514981 6.235981 5.169815 2.595982 3.411315 3.948833 2.185595 2.171054 3.447156 1.095012 2.716192 5.042762 2.552133 4.345614 0.000000 6.677710 7.156835 7.185288 7.584898 2.069158 4.831814 4.078648 4.662155 2.211456 2.669561 3.493616 1.118530 4.783811 5.641077 2.402047 3.816938 0.000000 C7H5FO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.13650319999994 AuxInfo=1/0/N:10,11,7,8,12,9,6,2,5,3,4,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1/rA:17SFO1O1O1C3C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;;s1;s6;s6;;s7s9;s8s9;s5s9;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 2.1213987 0.3898566 0.3623220 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= 3741 NPrTT= 19181 LenC2= 3400 LenP2D= 11677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.87D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -991.811892275152 -991.859287832547 -0.047395557394 -989.586586892942 2.272700939604 -991.752633275743 -2.166046382800 -991.120633499962 0.631999775780 -992.350583916115 -1.229950416152 -992.355482310556 -0.004898394441 -992.367318722384 -0.011836411829 -992.369747827959 -0.002429105575 -992.370623263933 -0.000875435974 -992.370763774881 -0.000140510948 -992.370784884700 -0.000021109819 -992.370791581169 -0.000006696469 -992.370793561276 -0.000001980107 -992.370860693916 -0.000067132640 -992.370860658772 0.000000035144 -992.370860721949 -0.000000063177 -992.370860748782 -0.000000026834 -992.370860814356 -0.000000065573 -992.370860818959 -0.000000004603 -992.370860819014 -0.000000000055 -992.370860819116 -0.000000000102 -992.370860819128 -0.000000000012 -992.370860819 23 9.886432044935e+02 -3.856365209773e+03 1.116308969747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 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= 9591 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346478. 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= 9591 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= 8.00D-15 1.85D-09 XBig12= 4.27D+02 8.84D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.00D-15 1.85D-09 XBig12= 2.97D+02 3.75D+00. 51 vectors produced by pass 2 Test12= 8.00D-15 1.85D-09 XBig12= 1.53D+00 2.50D-01. 51 vectors produced by pass 3 Test12= 8.00D-15 1.85D-09 XBig12= 2.23D-03 9.95D-03. 47 vectors produced by pass 4 Test12= 8.00D-15 1.85D-09 XBig12= 1.22D-06 1.28D-04. 10 vectors produced by pass 5 Test12= 8.00D-15 1.85D-09 XBig12= 1.98D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 8.00D-15 1.85D-09 XBig12= 3.99D-14 4.55D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.656 -2.317 109.845 4.549 0.661 55.783 318.389 -24.577 312.774 16.770 2.949 129.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT511S 2018-03-26T22:03:10.000+02:00 -88.35496 -24.27188 -18.82548 -18.82544 -18.80088 -10.02272 -10.01211 -9.97981 -9.97826 -9.97566 -9.97470 -9.96964 -7.94567 -5.96555 -5.96410 -5.96275 -1.07469 -1.01099 -0.99147 -0.94409 -0.85325 -0.77130 -0.74650 -0.69011 -0.62265 -0.61248 -0.56448 -0.52597 -0.49346 -0.48276 -0.46883 -0.45339 -0.44619 -0.44113 -0.41114 -0.40872 -0.39168 -0.37439 -0.36669 -0.34133 -0.33521 -0.32407 -0.30249 -0.29758 -0.29251 -0.29050 -0.28925 -0.24312 -0.17031 -0.14661 -0.10328 -0.10029 -0.05144 -0.03085 -0.01309 0.04879 0.06101 0.08097 0.10542 0.11225 0.11386 0.14283 0.16427 0.17817 0.18590 0.21501 0.24981 0.25193 0.26505 0.27912 0.28231 0.30107 0.30877 0.33007 0.33355 0.33881 0.35479 0.36022 0.36769 0.37053 0.38264 0.38748 0.40638 0.44933 0.45604 0.47362 0.47720 0.50594 0.56210 0.56659 0.57070 0.59333 0.61232 0.62898 0.65939 0.66641 0.68451 0.69632 0.71785 0.73945 0.76985 0.77303 0.79948 0.82406 0.86792 0.89073 0.89202 0.89898 0.92662 0.95403 0.96610 0.99711 1.01306 1.10855 1.14833 1.18825 1.30337 1.33299 1.38726 1.40030 1.63029 1.70998 4.95887 5.01144 5.04702 7.23194 22.20820 22.43541 22.49941 22.51159 22.58137 22.65407 22.71348 41.37909 41.38528 41.48703 52.83690 191.45751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S F O O O C C C C C C C H H H H H 1.096648 -0.338659 -0.470944 -0.468044 -0.180307 -0.088019 -0.208039 -0.208568 0.401372 -0.343333 -0.326257 -0.183405 0.294503 0.293752 0.256864 0.291684 0.180753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S F O O O C C C C C C C 1.096648 -0.338659 -0.470944 -0.468044 -0.180307 -0.088019 0.086464 0.085183 0.401372 -0.086469 -0.034574 -0.002652 0.00000 1.44011939e+00 8.41237142e-01 -2.25993808e-01 1.66656485e+02 -2.31744061e+00 1.09844580e+02 4.54861537e+00 6.60783287e-01 5.57832789e+01 -4.9739 0.0019 0.0022 0.0030 2.9774 7.6126 29.5939 62.8889 116.8552 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 29.5173 62.8856 116.8542 122.4557 181.1725 194.0180 222.5930 243.2802 285.0429 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