Gaussian 09 GINC-KIMIK2080 CBGUSER 000035149 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.0747191999999 0 1 AuxInfo=1/0/N:15,12,10,11,13,14,1,2,3,4,5,6,9,8,7/E:(3,4)(5,6)(7,8,9,10,11,12)(13,14)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:18FFFFFFN2N2N2C3C3C3CCCHHH/rB:;;;;;;;;s7s9;s7s8;s8s9;s1s2s3s10;s4s5s6s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11867.inp" -scrdir="/scratch/" chk=000035149.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 14 14 14 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 2 2 2 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 15 15 15 13 13 13 14 14 14 10 11 11 12 10 12 13 14 15 16 17 18 1.3663 1.3662 1.3651 1.3663 1.3662 1.3651 1.3427 1.3428 1.3427 1.3428 1.3428 1.3428 1.4907 1.4909 1.4909 1.0945 1.0944 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 10 11 10 7 7 9 7 7 8 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 12 12 12 16 16 17 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 12 9 13 13 8 14 14 9 15 15 2 3 10 3 10 10 5 6 11 6 11 11 16 17 18 17 18 18 113.3737 113.366 113.3663 126.6284 116.6873 116.6843 126.6323 116.6823 116.6854 126.6333 116.6834 116.6834 105.0743 105.5215 113.6512 105.535 113.6165 112.6565 105.0786 105.5294 113.6474 105.5327 113.6196 112.6485 110.9531 110.663 109.7293 108.0446 108.6491 108.7384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 12 12 11 11 12 12 10 10 7 7 7 9 9 9 7 7 7 8 8 8 8 8 8 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 11 11 11 11 12 12 10 10 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 13 8 14 7 14 9 15 7 13 8 15 1 2 3 1 2 3 4 5 6 4 5 6 16 17 18 16 17 18 0.009 -179.9781 -0.0094 179.983 0.0056 -179.9868 -0.0007 179.9917 -0.0049 179.9821 0.0004 -179.992 179.9949 -59.915 60.036 0.0065 120.0966 -119.9524 -179.9951 -59.8999 60.0445 -0.0019 120.0933 -119.9623 25.3213 145.249 -94.7513 -154.6855 -34.7578 85.2419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 25077 LenC2= 4147 LenP2D= 14374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.37D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00886 0.00887 0.00888 0.01572 0.01648 0.01659 0.02447 0.02449 0.02451 0.07010 0.07591 0.10822 0.10824 0.11226 0.11230 0.15912 0.16000 0.16074 0.22403 0.24998 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25236 0.30688 0.33328 0.33361 0.34202 0.34304 0.34369 0.36199 0.47116 0.51695 0.51698 0.51719 0.51825 0.51908 0.51925 0.52462 0.55623 0.56582 0.56595 0.58060 RFO step: Lambda=-7.39379672D-05 EMin= 8.86205111D-03 1 2 3 0.00288677 0.00000904 0.00000000 0.00000590 0.00000346 0.00000346 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.64510 2.66019 2.66087 2.64503 2.66027 2.66081 2.57038 2.56990 2.56659 2.59989 2.56564 2.60035 2.89623 2.89628 2.82786 2.08001 2.08179 2.09144 1.98491 2.01389 2.01436 2.20154 2.01990 2.06175 2.20182 2.01990 2.06146 2.14984 2.06823 2.06499 1.87735 1.87765 1.96689 1.87695 1.93170 1.92987 1.87728 1.87776 1.96691 1.87693 1.93124 1.93027 1.92745 1.92697 1.91298 1.93362 1.88568 1.87588 0.00581 -3.13761 -0.00476 3.13958 0.00079 3.13958 0.00281 3.12664 -0.00275 3.14071 -0.00192 -3.12578 -3.13945 -1.03641 1.04161 0.00047 2.10350 -2.10166 -3.14055 -1.03791 1.04006 0.00355 2.10619 -2.09902 0.42491 2.56939 -1.65061 -2.73357 -0.58909 1.47410 -0.00095 0.00104 0.00100 -0.00095 0.00107 0.00097 0.00058 0.00043 -0.00150 0.00060 -0.00164 0.00076 -0.00108 -0.00107 -0.00037 -0.00036 -0.00027 0.00027 -0.00138 -0.00016 -0.00019 0.00108 -0.00057 -0.00051 0.00106 -0.00054 -0.00052 -0.00041 0.00018 0.00023 0.00037 0.00027 -0.00031 0.00027 -0.00034 -0.00021 0.00037 0.00027 -0.00031 0.00027 -0.00036 -0.00017 0.00014 0.00016 0.00004 0.00028 -0.00026 -0.00039 -0.00005 -0.00004 0.00004 0.00002 0.00002 0.00003 -0.00006 0.00004 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00031 0.00025 -0.00010 -0.00022 0.00034 -0.00002 0.00011 0.00057 0.00062 0.00011 0.00057 0.00061 0.00016 0.00015 -0.00044 0.00037 -0.00047 0.00042 0.00085 0.00084 -0.00087 0.00007 0.00009 0.00028 -0.00065 -0.00054 -0.00053 0.00067 -0.00060 -0.00007 0.00069 -0.00059 -0.00010 0.00036 -0.00020 -0.00016 -0.00070 -0.00078 0.00109 -0.00082 0.00039 0.00069 -0.00070 -0.00078 0.00109 -0.00082 0.00038 0.00070 -0.00034 -0.00031 -0.00030 0.00150 -0.00012 -0.00042 0.00014 0.00004 -0.00008 -0.00008 0.00005 0.00005 -0.00006 -0.00037 -0.00015 -0.00005 0.00011 0.00042 0.00012 0.00024 -0.00010 0.00003 0.00014 -0.00019 0.00011 0.00022 -0.00011 0.00011 0.00023 -0.00011 -0.00061 0.00084 -0.00005 -0.00090 0.00055 -0.00034 -0.00179 0.00242 0.00233 -0.00177 0.00247 0.00229 0.00118 0.00089 -0.00277 0.00137 -0.00306 0.00168 -0.00323 -0.00320 -0.00122 -0.00109 -0.00079 0.00092 -0.00611 -0.00056 -0.00065 0.00460 -0.00249 -0.00210 0.00451 -0.00236 -0.00215 -0.00176 0.00084 0.00102 0.00175 0.00119 -0.00131 0.00115 -0.00154 -0.00099 0.00166 0.00121 -0.00128 0.00115 -0.00169 -0.00080 0.00182 0.00162 -0.00124 0.00479 -0.00284 -0.00448 -0.00259 -0.00182 0.00206 0.00100 0.00079 0.00188 -0.00351 0.00279 0.00019 -0.00060 0.00306 -0.00323 -0.00007 0.00018 -0.00001 0.00065 0.00090 0.00071 0.00102 0.00108 0.00091 0.00004 0.00009 -0.00007 -0.00796 0.00045 -0.00482 -0.00200 0.00641 0.00114 -0.00168 0.00299 0.00295 -0.00166 0.00305 0.00290 0.00135 0.00104 -0.00322 0.00174 -0.00352 0.00209 -0.00238 -0.00236 -0.00208 -0.00102 -0.00071 0.00120 -0.00675 -0.00111 -0.00119 0.00527 -0.00309 -0.00218 0.00520 -0.00296 -0.00224 -0.00141 0.00063 0.00086 0.00105 0.00040 -0.00023 0.00033 -0.00116 -0.00030 0.00095 0.00043 -0.00019 0.00032 -0.00130 -0.00011 0.00147 0.00130 -0.00154 0.00627 -0.00296 -0.00490 -0.00245 -0.00178 0.00198 0.00092 0.00084 0.00192 -0.00356 0.00242 0.00004 -0.00065 0.00316 -0.00281 0.00005 0.00042 -0.00010 0.00067 0.00104 0.00052 0.00113 0.00130 0.00079 0.00015 0.00032 -0.00019 -0.00857 0.00129 -0.00487 -0.00290 0.00697 0.00080 2.64342 2.66318 2.66382 2.64338 2.66331 2.66370 2.57172 2.57094 2.56338 2.60164 2.56212 2.60244 2.89385 2.89392 2.82577 2.07899 2.08108 2.09265 1.97816 2.01278 2.01317 2.20681 2.01680 2.05957 2.20702 2.01695 2.05921 2.14843 2.06886 2.06584 1.87840 1.87805 1.96666 1.87728 1.93054 1.92957 1.87823 1.87819 1.96672 1.87725 1.92994 1.93016 1.92892 1.92827 1.91144 1.93988 1.88272 1.87098 0.00336 -3.13939 -0.00278 3.14049 0.00163 3.14150 -0.00076 3.12906 -0.00271 3.14007 0.00125 -3.12859 -3.13940 -1.03600 1.04151 0.00114 2.10454 -2.10113 -3.13942 -1.03661 1.04086 0.00370 2.10651 -2.09921 0.41633 2.57068 -1.65548 -2.73647 -0.58212 1.47491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001644 0.000537 0.009084 0.002891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.915784e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 15 15 15 13 13 13 14 14 14 10 11 11 12 10 12 13 14 15 16 17 18 1.3997 1.4077 1.4081 1.3997 1.4078 1.408 1.3602 1.3599 1.3582 1.3758 1.3577 1.376 1.5326 1.5326 1.4964 1.1007 1.1016 1.1067 -DE/DX = -0.001|-DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = -0.0009|-DE/DX = 0.0011|-DE/DX = 0.001|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0015|-DE/DX = 0.0006|-DE/DX = -0.0016|-DE/DX = 0.0008|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 10 11 10 7 7 9 7 7 8 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 12 12 12 16 16 17 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 12 9 13 13 8 14 14 9 15 15 2 3 10 3 10 10 5 6 11 6 11 11 16 17 18 17 18 18 113.727 115.3873 115.4142 126.1389 115.7315 118.1296 126.155 115.732 118.1129 123.1768 118.5006 118.315 107.5643 107.5812 112.6944 107.5413 110.6781 110.5733 107.5603 107.5877 112.6959 107.5403 110.652 110.5966 110.4347 110.4075 109.6059 110.7881 108.0415 107.4802 -DE/DX = -0.0014|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0011|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0011|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004 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 11 11 10 10 12 12 11 11 12 12 10 10 7 7 7 9 9 9 7 7 7 8 8 8 8 8 8 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 10 10 11 11 11 11 12 12 10 10 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 9 13 8 14 7 14 9 15 7 13 8 15 1 2 3 1 2 3 4 5 6 4 5 6 16 17 18 16 17 0.3331 -179.7718 -0.2725 179.8846 0.045 179.8846 0.1608 179.1434 -0.1575 179.9496 -0.1099 -179.0942 -179.8773 -59.3822 59.68 0.0267 120.5218 -120.416 -179.9404 -59.468 59.5912 0.2034 120.6758 -120.265 24.3455 147.2151 -94.5727 -156.6218 -33.7523 -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 = 0.0|-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 = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0747191999999 AuxInfo=1/0/N:15,12,10,11,13,14,1,2,3,4,5,6,9,8,7/E:(3,4)(5,6)(7,8,9,10,11,12)(13,14)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:18FFFFFFN2N2N2C3C3C3CCCHHH/rB:;;;;;;;;s7s9;s7s8;s8s9;s1s2s3s10;s4s5s6s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.168926 0.000000 2.174546 2.174611 0.000000 7.027200 6.393252 6.373299 0.000000 6.392812 5.583859 5.126816 2.168925 0.000000 6.373765 5.127616 5.554698 2.174620 2.174604 0.000000 3.603924 2.911336 2.894650 3.603924 2.911346 2.894663 0.000000 4.883116 4.882523 4.863523 2.642415 3.389458 3.376176 2.399501 0.000000 2.642415 3.389407 3.376145 4.883116 4.882363 4.863742 2.399501 2.399600 0.000000 2.392367 2.391761 2.377735 4.636147 4.155754 4.137278 1.342709 2.681124 1.342850 0.000000 4.636146 4.155953 4.137118 2.392364 2.391921 2.377766 1.342764 1.342750 2.681074 2.244200 0.000000 3.984567 4.482077 4.465410 3.984567 4.481998 4.465565 2.681000 1.342806 1.342806 2.244257 2.244170 0.000000 1.366337 1.366175 1.365108 5.981768 5.167521 5.149428 2.413113 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-1.37393 -0.02100 0.19347 -0.09637 -0.08174 0.10316 0.01414 -0.07217 0.00911 -1.75100 -0.94938 -0.97286 -0.04875 -0.61964 0.09804 -1.27185 -0.02652 0.61272 -0.61497 0.01719 0.01523 0.07747 -0.01591 0.13068 0.00695 -0.18336 -0.00134 -0.06909 -0.00094 -0.07708 0.00098 -0.03081 -0.12051 0.00757 -0.00040 -0.00117 0.00893 -0.00075 0.00481 -0.00061 0.01881 -0.00022 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 F 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13099 0.86122 1.03259 0.89908 1.19404 1.32482 1.40994 0.34973 0.42257 0.49378 1.13100 0.86124 1.03128 0.90525 1.41103 1.29371 1.22318 0.48838 0.41454 0.36563 1.13100 0.86124 1.03127 0.90499 1.41292 1.29601 1.21946 0.48930 0.41578 0.36279 1.13099 0.86122 1.03260 0.89904 1.19409 1.32480 1.40993 0.34974 0.42252 0.49375 1.13100 0.86124 1.03128 0.90527 1.41101 1.29368 1.22323 0.48837 0.41451 0.36564 1.13100 0.86124 1.03127 0.90498 1.41296 1.29601 1.21943 0.48928 0.41582 0.36278 1.15974 0.83020 0.89726 0.73737 0.93512 1.17656 0.82993 -0.16217 0.24799 0.25246 1.15982 0.83011 0.90520 0.73605 1.11570 0.99350 0.81951 0.16939 -0.02906 0.25731 1.15981 0.83012 0.90458 0.73735 1.11608 0.99346 0.82006 0.16739 -0.03145 0.25645 1.17429 0.81409 0.78922 0.29023 0.91501 0.90302 0.78145 0.05255 0.15836 0.20808 1.17429 0.81409 0.78913 0.29182 0.91495 0.90301 0.78115 0.05197 0.16049 0.20808 1.17445 0.81399 0.79473 0.30338 0.86704 0.96854 0.71045 0.18069 -0.05570 0.18313 1.17467 0.81373 0.81792 0.28713 0.86961 0.76897 0.72188 0.10035 0.07445 0.05869 1.17467 0.81373 0.81787 0.28720 0.86958 0.76896 0.72186 0.10023 0.07446 0.05861 1.17412 0.81428 0.72874 0.70173 0.96951 0.85556 0.94275 0.20901 0.13245 0.21109 0.50716 0.23185 0.50664 0.23410 0.50507 0.23208 -0.0128 -4.1660 -0.0475 4.1663 -99.0973 -78.9713 -81.4991 0.0342 0.0063 0.1514 -12.5748 7.5513 5.0235 0.0342 0.0063 0.1514 0.2154 -19.9815 -0.8866 -0.0906 9.4642 0.8626 -0.2254 -0.0504 -0.5384 0.0417 -2369.3217 -1067.0144 -211.4972 -0.8518 0.5294 0.1689 1.7788 -0.1221 3.5135 -598.8348 -413.4923 -229.8590 -3.4085 0.1470 0.8740 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0747191999999 AuxInfo=1/0/N:15,12,10,11,13,14,1,2,3,4,5,6,9,8,7/E:(3,4)(5,6)(7,8,9,10,11,12)(13,14)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:18FFFFFFN2N2N2C3C3C3CCCHHH/rB:;;;;;;;;s7s9;s7s8;s8s9;s1s2s3s10;s4s5s6s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.264980 0.000000 2.265514 2.271374 0.000000 7.161343 6.434049 6.429047 0.000000 6.430357 5.543779 5.056304 2.264927 0.000000 6.432889 5.063040 5.548437 2.265553 2.271366 0.000000 3.664168 2.908224 2.908951 3.663939 2.908363 2.908513 0.000000 4.970212 4.915266 4.911407 2.714300 3.450332 3.447011 2.423525 0.000000 2.714385 3.449304 3.447501 4.969794 4.913712 4.912107 2.423130 2.420395 0.000000 2.442025 2.419558 2.418319 4.719673 4.167965 4.169030 1.360186 2.712610 1.357680 0.000000 4.719660 4.169886 4.166887 2.442041 2.419233 2.418654 1.359932 1.358183 2.712157 2.277747 0.000000 4.090356 4.570522 4.567951 4.090025 4.571073 4.567080 2.754174 1.375803 1.376046 2.310916 2.310792 0.000000 1.399726 1.407713 1.408071 6.087728 5.173324 5.177022 2.451354 4.245034 2.480780 1.532617 3.676016 3.723503 0.000000 6.087790 5.176490 5.173827 1.399692 1.407754 1.408038 2.451173 2.481010 4.244608 3.676108 1.532644 3.723300 4.901544 0.000000 4.986758 5.833873 5.823090 4.990231 5.829355 5.831960 4.250530 2.469200 2.467029 3.686572 3.688141 1.496437 4.947667 4.950118 0.000000 5.960940 6.563889 6.694614 4.697377 5.946026 5.788329 4.752261 2.586667 3.353112 4.435754 3.923346 2.144994 5.801757 4.943693 1.100695 0.000000 4.753215 5.795631 6.001608 5.916040 6.694958 6.503817 4.751595 3.326199 2.621267 3.944278 4.416268 2.145366 4.980032 5.769625 1.101637 1.812689 0.000000 5.285995 6.391696 5.998876 5.413481 6.084428 6.464131 4.730172 3.020244 2.943378 4.141091 4.193342 2.139078 5.324922 5.412653 1.106743 1.786328 1.780713 0.000000 0.8285699 0.3914371 0.2969642 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= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 4656 NPrTT= 25077 LenC2= 4118 LenP2D= 14217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.71D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -992.417306861537 -992.512269128788 -0.094962267251 -992.674886428748 -0.162617299960 -992.677743630481 -0.002857201733 -992.687762256860 -0.010018626379 -992.689451815948 -0.001689559089 -992.689495590068 -0.000043774120 -992.689499169155 -0.000003579086 -992.689346853359 0.000152315795 -992.689347005509 -0.000000152149 -992.689346998960 0.000000006549 -992.689347069284 -0.000000070324 -992.689347077353 -0.000000008069 -992.689347077414 -0.000000000062 -992.689347077402 0.000000000012 -992.689347077431 -0.000000000029 -992.689347077 16 9.898861778143e+02 -4.497116592831e+03 1.437995668996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04195327e-03 -1.63902034e+00 -1.86783769e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 9 9 9 7 7 7 6 6 6 6 6 6 1 1 1 -0.021911263 -0.028761073 -0.000544006 0.007232829 0.020612800 0.035573382 0.006043946 0.020972850 -0.036406525 0.021947332 -0.028764516 0.000513424 -0.007278102 0.020596258 -0.035583853 -0.005977597 0.020970351 0.036384349 0.000170412 0.015583660 0.000598212 0.014884526 0.008054713 -0.000325788 -0.014915739 0.008160078 -0.000357141 -0.005182758 0.000155609 0.000451401 0.005003045 0.000821497 -0.001858320 0.000705775 -0.051832235 0.002111095 -0.012526646 0.001082530 0.000375534 0.012417288 0.001074828 -0.000168369 0.001528064 -0.003261014 0.008262746 0.005450546 -0.000270089 -0.001452835 -0.006317600 -0.001192897 -0.000855829 -0.001274059 -0.004003351 -0.006717478 0.051832235 0.015987529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.707576921837 -992.708089119551 -0.000512197714 -992.708034979834 0.000054139717 -992.708108755249 -0.000073775414 -992.708110199054 -0.000001443806 -992.707975974889 0.000134224165 -992.707975929752 0.000000045137 -992.707976135398 -0.000000205645 -992.707976191807 -0.000000056409 -992.707976207580 -0.000000015773 -992.707976208633 -0.000000001053 -992.707976208644 -0.000000000010 -992.707976208667 -0.000000000023 -992.707976209 13 9.887139602370e+02 -4.454868880314e+03 1.417821572762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -24.330557 -24.330499 -24.329264 -24.329240 -24.329233 -24.329134 -14.088920 -14.083591 -14.083549 -10.186142 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13104 0.86120 1.03456 0.90761 1.19263 1.30778 1.40717 0.36147 0.42921 0.49532 1.13105 0.86121 1.03331 0.91350 1.41580 1.29048 1.19855 0.49532 0.42447 0.37488 1.13105 0.86121 1.03330 0.91352 1.41594 1.29525 1.19356 0.49552 0.42738 0.37215 1.13104 0.86120 1.03457 0.90759 1.19235 1.30806 1.40717 0.36132 0.42934 0.49530 1.13105 0.86121 1.03330 0.91349 1.41592 1.29358 1.19535 0.49537 0.42628 0.37306 1.13105 0.86121 1.03331 0.91354 1.41588 1.29210 1.19676 0.49545 0.42555 0.37393 1.15980 0.83017 0.89869 0.75254 0.92481 1.16904 0.82395 -0.14790 0.25324 0.25846 1.15984 0.83015 0.90140 0.75376 1.11171 0.98060 0.81537 0.19093 -0.02154 0.26723 1.15984 0.83015 0.90085 0.75485 1.11189 0.98104 0.81575 0.18888 -0.02285 0.26631 1.17438 0.81415 0.78807 0.31888 0.89819 0.88807 0.77448 0.03185 0.14656 0.21108 1.17438 0.81415 0.78797 0.32047 0.89821 0.88787 0.77423 0.03148 0.14803 0.21113 1.17457 0.81403 0.79617 0.32782 0.84196 0.95404 0.70137 0.16660 -0.06445 0.19036 1.17484 0.81372 0.81195 0.35172 0.83960 0.75229 0.70094 0.09633 0.07353 0.05764 1.17484 0.81372 0.81189 0.35186 0.83941 0.75245 0.70094 0.09617 0.07359 0.05757 1.17415 0.81431 0.72725 0.71858 0.96836 0.84671 0.93876 0.20931 0.12746 0.20792 0.50356 0.23474 0.50266 0.23674 0.49924 0.23949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F N N N C C C C C C H H H -0.127990 -0.138560 -0.138891 -0.127930 -0.138616 -0.138773 0.077202 0.010558 0.013292 -0.045700 -0.047899 0.097535 0.327457 0.327556 -0.732803 0.261697 0.260597 0.261267 0.00000 -7.89410681e-03 -1.75217104e+00 -2.52040088e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0201 -4.4536 -0.0641 4.4541 -98.0364 -77.9833 -82.1700 0.0679 -0.0239 0.2995 -11.9732 8.0799 3.8932 0.0679 -0.0239 0.2995 0.0217 -30.1047 -1.4057 -0.3222 9.3624 0.6486 -0.2901 -1.0815 -1.2759 -0.0141 -2388.5728 -1104.9875 -224.7294 -1.3642 -1.3874 0.4526 5.2262 -1.3672 5.2207 -612.4716 -421.6031 -243.5981 -2.9876 -0.4265 0.7928 0 -992.7079762 4.033E-9 9.503E-4 -8.9017465,6.0072387,2.8945078,0.0505063,-0.0177788,0.2226999 C01 [X(C6H3F6N3)] -0.0078941 -1.752171 -0.025204 @ 0.000917258 0.000362002 -0.000038540 0.000187260 0.000566242 0.000891761 0.000111749 0.000515403 -0.000864625 -0.000908703 0.000363185 0.000027381 -0.000193572 0.000564788 -0.000922879 -0.000098600 0.000518572 0.000836025 0.000114805 0.002502521 -0.000134127 0.001049060 0.001964328 0.000117028 -0.001190573 0.002192735 0.000033809 -0.000177330 -0.002444263 0.000140756 0.000052186 -0.002191371 0.000038776 0.000093146 -0.001319147 -0.000477134 -0.000274294 -0.001978687 -0.000011234 0.000274024 -0.001987384 0.000106120 0.000380153 0.000537692 0.001676014 -0.000124723 0.000076681 -0.000593798 -0.000080741 0.000007610 -0.000639953 -0.000131105 -0.000250906 -0.000185381 228.0747191999999 AuxInfo=1/0/N:15,12,10,11,13,14,1,2,3,4,5,6,9,8,7/E:(3,4)(5,6)(7,8,9,10,11,12)(13,14)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:18FFFFFFN2N2N2C3C3C3CCCHHH/rB:;;;;;;;;s7s9;s7s8;s8s9;s1s2s3s10;s4s5s6s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000035149 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H3F6N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.0747191999999 0 1 AuxInfo=1/0/N:15,12,10,11,13,14,1,2,3,4,5,6,9,8,7/E:(3,4)(5,6)(7,8,9,10,11,12)(13,14)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:18FFFFFFN2N2N2C3C3C3CCCHHH/rB:;;;;;;;;s7s9;s7s8;s8s9;s1s2s3s10;s4s5s6s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12891.inp" -scrdir="/scratch/" chk=000035149-Freq.chk nprocshared=4 mem=3GB #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 000035149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 14 14 14 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 2 2 2 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002502 0.000950 0.179593 0.040568 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.249088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.6253252441 156 372 156 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0747191999999 AuxInfo=1/0/N:15,12,10,11,13,14,1,2,3,4,5,6,9,8,7/E:(3,4)(5,6)(7,8,9,10,11,12)(13,14)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:18FFFFFFN2N2N2C3C3C3CCCHHH/rB:;;;;;;;;s7s9;s7s8;s8s9;s1s2s3s10;s4s5s6s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.264980 0.000000 2.265514 2.271375 0.000000 7.161343 6.434049 6.429048 0.000000 6.430357 5.543779 5.056304 2.264928 0.000000 6.432889 5.063040 5.548438 2.265554 2.271366 0.000000 3.664168 2.908224 2.908952 3.663939 2.908363 2.908513 0.000000 4.970212 4.915265 4.911407 2.714300 3.450331 3.447010 2.423525 0.000000 2.714384 3.449304 3.447501 4.969795 4.913712 4.912107 2.423130 2.420395 0.000000 2.442025 2.419558 2.418319 4.719674 4.167965 4.169030 1.360186 2.712611 1.357680 0.000000 4.719660 4.169887 4.166887 2.442041 2.419233 2.418654 1.359933 1.358183 2.712158 2.277748 0.000000 4.090356 4.570522 4.567951 4.090025 4.571074 4.567080 2.754175 1.375804 1.376046 2.310916 2.310793 0.000000 1.399725 1.407713 1.408071 6.087728 5.173324 5.177022 2.451354 4.245034 2.480780 1.532617 3.676017 3.723503 0.000000 6.087790 5.176490 5.173827 1.399692 1.407753 1.408038 2.451173 2.481010 4.244609 3.676108 1.532643 3.723301 4.901544 0.000000 4.986758 5.833873 5.823090 4.990231 5.829355 5.831961 4.250531 2.469201 2.467029 3.686573 3.688142 1.496437 4.947668 4.950118 0.000000 5.960939 6.563888 6.694614 4.697376 5.946026 5.788329 4.752261 2.586667 3.353112 4.435754 3.923346 2.144994 5.801757 4.943692 1.100694 0.000000 4.753215 5.795631 6.001607 5.916039 6.694957 6.503817 4.751595 3.326199 2.621266 3.944278 4.416267 2.145365 4.980032 5.769625 1.101636 1.812689 0.000000 5.285994 6.391696 5.998876 5.413481 6.084428 6.464132 4.730173 3.020244 2.943377 4.141092 4.193342 2.139078 5.324922 5.412654 1.106743 1.786329 1.780712 0.000000 C6H3F6N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.0747191999999 AuxInfo=1/0/N:15,12,10,11,13,14,1,2,3,4,5,6,9,8,7/E:(3,4)(5,6)(7,8,9,10,11,12)(13,14)/CRV:2.3,3.3,4.3,13.2,14.2,15.2/rA:18FFFFFFN2N2N2C3C3C3CCCHHH/rB:;;;;;;;;s7s9;s7s8;s8s9;s1s2s3s10;s4s5s6s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.8285699 0.3914371 0.2969642 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= 4656 NPrTT= 25077 LenC2= 4118 LenP2D= 14217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.71D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -992.418099179737 -992.515494496761 -0.097395317024 -992.693875637988 -0.178381141227 -992.698393387403 -0.004517749414 -992.705802527638 -0.007409140236 -992.708063068619 -0.002260540980 -992.708106765056 -0.000043696437 -992.708110888483 -0.000004123428 -992.707975964164 0.000134924319 -992.707976044329 -0.000000080165 -992.707976107844 -0.000000063515 -992.707976162856 -0.000000055012 -992.707976176283 -0.000000013427 -992.707976176343 -0.000000000060 -992.707976176365 -0.000000000023 -992.707976176359 0.000000000006 -992.707976176 16 9.887139588033e+02 -4.454868777769e+03 1.417821517546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016967. IVT= 93718 IEndB= 93718 NGot= 402653184 MDV= 327571086 LenX= 327571086 LenY= 327546309 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76928920. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.90D-15 1.75D-09 XBig12= 1.77D+02 8.10D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.90D-15 1.75D-09 XBig12= 1.04D+02 2.55D+00. 54 vectors produced by pass 2 Test12= 9.90D-15 1.75D-09 XBig12= 4.17D-01 1.07D-01. 54 vectors produced by pass 3 Test12= 9.90D-15 1.75D-09 XBig12= 6.94D-04 4.27D-03. 50 vectors produced by pass 4 Test12= 9.90D-15 1.75D-09 XBig12= 2.42D-07 7.51D-05. 14 vectors produced by pass 5 Test12= 9.90D-15 1.75D-09 XBig12= 2.53D-11 6.83D-07. 3 vectors produced by pass 6 Test12= 9.90D-15 1.75D-09 XBig12= 1.44D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 283 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.243 -0.262 103.961 0.012 0.789 55.590 176.641 -0.660 199.948 0.048 1.570 98.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT603.200S Mon May 8 12:07:21 2017 -24.33056 -24.33050 -24.32926 -24.32924 -24.32923 -24.32913 -14.08892 -14.08359 -14.08355 -10.18614 -10.18610 -10.06291 -10.06290 -10.05561 -9.93875 -1.21922 -1.21909 -1.14123 -1.14116 -1.13945 -1.13938 -1.02263 -0.90902 -0.90594 -0.74631 -0.74607 -0.70640 -0.62973 -0.62541 -0.58579 -0.56851 -0.54728 -0.54467 -0.53813 -0.53383 -0.52267 -0.47746 -0.43919 -0.42219 -0.41357 -0.41299 -0.41243 -0.41007 -0.39710 -0.39339 -0.38957 -0.38249 -0.38239 -0.38164 -0.37178 -0.36747 -0.36740 -0.36590 -0.35838 -0.34029 -0.27875 -0.27532 -0.16224 -0.15322 -0.03664 0.00273 0.01434 0.02443 0.02867 0.05709 0.06803 0.06982 0.09915 0.10681 0.10955 0.13053 0.15157 0.15321 0.16052 0.17074 0.19238 0.22137 0.22361 0.23074 0.23198 0.25545 0.26806 0.27212 0.28198 0.30460 0.30637 0.33336 0.34298 0.36062 0.36971 0.38501 0.41628 0.41761 0.43427 0.43528 0.49068 0.49163 0.50472 0.52734 0.55667 0.60558 0.62879 0.64934 0.68482 0.69213 0.71735 0.74046 0.74777 0.75339 0.78523 0.80809 0.83088 0.83337 0.84851 0.85662 0.89344 0.92079 0.93226 0.94187 0.94956 0.98224 1.01255 1.04235 1.04697 1.05391 1.06075 1.08550 1.13545 1.14863 1.15366 1.18790 1.25126 1.26346 1.40179 1.40955 1.74725 1.76345 1.83482 1.86584 2.16681 2.19187 22.21765 22.33208 22.37618 22.40650 22.43989 22.58338 31.39806 31.46697 31.47446 52.87013 52.87932 52.90409 52.91759 53.03867 53.03983 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F N N N C C C C C C H H H -0.127990 -0.138560 -0.138891 -0.127930 -0.138615 -0.138773 0.077202 0.010558 0.013291 -0.045699 -0.047898 0.097535 0.327457 0.327556 -0.732803 0.261697 0.260597 0.261267 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F F N N N C C C C C C -0.127990 -0.138560 -0.138891 -0.127930 -0.138615 -0.138773 0.077202 0.010558 0.013291 -0.045699 -0.047898 0.097535 0.327457 0.327556 0.050757 0.00000 -9.48973178e-03 1.75209855e+00 2.93659521e-02 9.62425047e+01 -2.62018546e-01 1.03960912e+02 1.19229193e-02 7.88968536e-01 5.55895587e+01 -28.5432 -28.0642 -15.9742 -4.7852 -0.0010 -0.0009 0.0006 3.2115 10.9412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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