Gaussian 09 GINC-KIMIK2027 CBGUSER 000258898 EM64L-G09RevD.01 21-Feb-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 253.05452239999994 0 1 AuxInfo=1/0/N:14,16,13,12,15,3,4,1,2,5,6,7,11,10,9,8/E:(6,7)(8,9)(10,11,12)/CRV:1.3,2.3,13.2,15.1/rA:17FFFFFFFOO1NN2CCC3CC3H/rB:;;;;;;;;s8;;s1s2;s3s4s12;s10s11s13;s5s6s7s12;s8s9s11;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13338.inp" -scrdir="/scratch/" chk=000258898.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 000258898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 8 8 9 10 10 11 11 12 12 13 12 12 13 13 15 15 15 10 16 16 14 17 14 16 13 15 14 1.3483 1.351 1.3539 1.3516 1.338 1.3356 1.3371 1.4039 1.4753 1.1834 1.4332 1.0221 1.3188 1.4357 1.5691 1.5653 1.5165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 14 14 1 1 1 2 2 13 3 3 3 4 4 12 10 10 11 5 5 5 6 6 7 8 8 9 8 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 14 17 17 16 2 13 15 13 15 15 4 12 14 12 14 14 11 13 13 6 7 12 7 12 12 9 11 11 107.124 105.51 107.8963 122.8576 108.2114 102.5651 109.9161 109.7035 109.6039 109.3237 115.0013 101.7809 109.8212 110.6936 110.5243 108.9763 114.3204 112.3023 122.5921 124.7087 105.0681 104.9394 113.4693 105.1241 113.7683 113.5653 118.8392 105.9166 135.2378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 16 16 10 10 8 8 17 17 16 16 14 14 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 13 13 13 3 3 4 4 12 12 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 16 16 14 14 14 14 14 14 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 17 9 11 11 13 11 13 10 13 8 9 3 4 14 3 4 14 3 4 14 5 6 7 5 6 7 5 6 7 10 11 10 11 10 11 -8.9773 -141.9228 -173.7303 5.4905 9.9768 -176.9445 133.9554 -52.9658 -6.5142 -179.4198 0.5795 179.6101 166.7282 55.2176 -68.1649 54.7245 -56.7861 179.8314 -68.8949 179.5945 56.212 178.2248 -61.7165 58.4897 -70.0317 50.027 170.2333 53.7362 173.7949 -65.9988 16.9649 -170.8298 128.1071 -59.6875 -107.6801 64.5252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 26445 LenC2= 4339 LenP2D= 15041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.99D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00299 0.00454 0.00718 0.01426 0.01659 0.03496 0.04983 0.05424 0.06591 0.07123 0.08064 0.08190 0.08987 0.13551 0.13876 0.14946 0.16185 0.19372 0.19733 0.21879 0.23330 0.23949 0.24952 0.25108 0.25486 0.26013 0.26564 0.26876 0.27384 0.30841 0.33247 0.36307 0.38009 0.40079 0.43448 0.44814 0.51085 0.53383 0.55031 0.55599 0.57734 0.59316 0.59720 1.12746 RFO step: Lambda=-2.89009031D-07. 1 2 0.00125717 0.00000087 0.00000284 0.00000274 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 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.65818 2.67024 2.71567 2.67372 2.64324 2.62901 2.66485 2.66007 3.08911 2.30600 2.56624 1.92881 2.53049 2.62024 2.97304 2.96961 2.85346 1.76713 1.92206 2.05265 2.30837 1.90124 1.88815 1.90197 1.89362 1.88648 1.87499 2.01502 1.86722 1.87136 1.88054 1.86951 1.91814 2.04906 2.00064 2.10090 2.18099 1.89480 1.88210 1.94140 1.89287 1.92859 1.92271 2.05521 1.83367 2.39430 0.00728 3.13551 3.13580 -0.00531 -0.00742 -3.11222 -3.13301 0.04537 0.00340 3.10626 0.00142 -3.13954 3.13503 1.13583 -1.03035 1.08687 -0.91233 -3.07851 -1.01263 -3.01184 1.10518 -2.90146 -0.79556 1.29570 -0.86400 1.24190 -2.95003 1.24176 -2.93553 -0.84427 -0.07029 3.11211 1.95837 -1.14241 -2.18333 0.99908 0.00001 -0.00006 0.00003 -0.00019 -0.00006 0.00001 0.00022 0.00000 -0.00005 0.00009 -0.00005 0.00003 -0.00003 0.00004 0.00009 0.00005 -0.00002 0.00000 0.00000 0.00006 -0.00006 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00001 0.00004 -0.00006 -0.00003 0.00005 0.00000 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00032 0.00003 -0.00043 -0.00040 -0.00023 0.00036 -0.00010 -0.00030 -0.00005 -0.00003 -0.00001 -0.00007 0.00009 0.00046 0.00035 0.00001 0.00005 0.00002 0.00029 -0.00034 0.00000 0.00027 0.00009 -0.00025 -0.00004 0.00001 -0.00005 0.00012 -0.00013 -0.00007 0.00006 0.00024 -0.00020 -0.00007 0.00029 -0.00026 0.00017 0.00016 0.00024 0.00011 -0.00020 -0.00045 0.00012 -0.00001 -0.00011 0.00029 0.00015 -0.00024 -0.00009 -0.00043 0.00045 -0.00030 0.00058 0.00036 -0.00056 -0.00014 0.00006 0.00117 0.00107 0.00084 0.00082 0.00072 0.00049 0.00088 0.00078 0.00054 -0.00009 0.00015 -0.00014 0.00010 0.00034 0.00005 0.00002 0.00026 -0.00003 -0.00068 0.00029 -0.00045 0.00052 -0.00031 0.00066 0.00003 -0.00003 0.00017 -0.00026 -0.00009 0.00007 0.00036 0.00003 -0.00012 0.00011 -0.00010 0.00006 0.00003 0.00007 0.00005 0.00004 -0.00006 0.00004 -0.00008 0.00015 -0.00009 -0.00013 -0.00018 0.00004 0.00002 -0.00001 0.00012 0.00000 0.00005 -0.00010 0.00004 -0.00002 0.00002 0.00001 0.00012 -0.00021 0.00009 0.00006 -0.00005 0.00001 -0.00003 0.00000 0.00001 0.00010 0.00004 -0.00014 0.00005 -0.00110 0.00014 0.00019 -0.00030 -0.00065 0.00107 0.00072 0.00044 0.00080 -0.00036 -0.00029 0.00073 0.00073 0.00071 0.00093 0.00093 0.00091 0.00079 0.00079 0.00078 0.00086 0.00094 0.00091 0.00072 0.00080 0.00077 0.00079 0.00087 0.00084 0.00043 0.00004 0.00052 0.00013 0.00052 0.00013 0.00001 -0.00034 0.00020 -0.00068 -0.00049 -0.00016 0.00072 -0.00007 -0.00042 0.00005 -0.00013 0.00006 -0.00003 0.00016 0.00051 0.00038 -0.00005 0.00009 -0.00005 0.00045 -0.00042 -0.00013 0.00009 0.00013 -0.00023 -0.00005 0.00012 -0.00005 0.00017 -0.00023 -0.00003 0.00003 0.00026 -0.00018 0.00005 0.00009 -0.00016 0.00023 0.00011 0.00025 0.00007 -0.00020 -0.00044 0.00022 0.00004 -0.00025 0.00033 -0.00094 -0.00010 0.00011 -0.00073 -0.00020 0.00078 0.00131 0.00079 0.00025 -0.00051 -0.00024 0.00190 0.00180 0.00155 0.00175 0.00165 0.00140 0.00167 0.00157 0.00132 0.00077 0.00109 0.00077 0.00082 0.00114 0.00082 0.00081 0.00113 0.00081 -0.00025 0.00033 0.00007 0.00065 0.00021 0.00078 2.65818 2.66990 2.71587 2.67304 2.64276 2.62885 2.66557 2.66001 3.08869 2.30605 2.56610 1.92887 2.53046 2.62040 2.97354 2.96999 2.85342 1.76722 1.92201 2.05311 2.30795 1.90111 1.88824 1.90210 1.89340 1.88643 1.87511 2.01497 1.86738 1.87113 1.88051 1.86954 1.91840 2.04888 2.00069 2.10099 2.18083 1.89504 1.88220 1.94165 1.89294 1.92839 1.92226 2.05543 1.83371 2.39404 0.00761 3.13457 3.13569 -0.00521 -0.00815 -3.11242 -3.13223 0.04668 0.00419 3.10650 0.00091 -3.13978 3.13693 1.13763 -1.02879 1.08862 -0.91068 -3.07710 -1.01097 -3.01027 1.10650 -2.90069 -0.79447 1.29647 -0.86318 1.24304 -2.94921 1.24257 -2.93440 -0.84346 -0.07054 3.11244 1.95845 -1.14176 -2.18312 0.99986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000042 0.005455 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.562468e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 8 8 9 10 10 11 11 12 12 13 12 12 13 13 15 15 15 10 16 16 14 17 14 16 13 15 14 1.4066 1.413 1.4371 1.4149 1.3987 1.3912 1.4102 1.4077 1.6347 1.2203 1.358 1.0207 1.3391 1.3866 1.5733 1.5714 1.51 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A24 A25 A26 A27 A28 A29 10 8 8 14 14 1 1 1 2 2 13 3 3 3 4 4 12 10 10 11 5 5 5 6 6 7 8 8 9 8 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 14 17 17 16 2 13 15 13 15 15 4 12 14 12 14 14 11 13 13 6 7 12 7 12 12 9 11 11 101.2492 110.1258 117.6084 132.26 108.9331 108.1831 108.9746 108.4966 108.0876 107.4291 115.4522 106.9837 107.221 107.7472 107.115 109.9013 117.4026 114.6283 120.3729 124.9617 108.5643 107.8363 111.2342 108.4534 110.4999 110.1629 117.7551 105.0618 137.1831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 16 16 10 10 8 8 17 17 16 16 14 14 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 13 13 13 3 3 4 4 12 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 10 10 16 16 14 14 14 14 14 14 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 17 9 11 11 13 11 13 10 13 8 9 3 4 14 3 4 14 3 4 14 5 6 7 5 6 7 5 6 7 10 11 10 11 10 0.4171 179.6514 179.6679 -0.3043 -0.4253 -178.3172 -179.5085 2.5996 0.1947 177.9754 0.0816 -179.8822 179.6239 65.0781 -59.0344 62.273 -52.2728 -176.3854 -58.0197 -172.5655 63.322 -166.2413 -45.5824 74.238 -49.5034 71.1555 -169.0242 71.1477 -168.1934 -48.373 -4.0275 178.3109 112.2064 -65.4552 -125.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.05452239999994 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0.89282 1.23567 1.31164 1.39224 0.35863 0.42114 0.46187 1.13097 0.86124 1.03187 0.89511 1.24334 1.28163 1.41726 0.36128 0.40234 0.48653 1.13266 0.85890 0.98164 0.91236 0.97850 1.26317 1.09900 0.25039 0.43233 0.27368 1.13250 0.85914 0.98698 0.80911 1.10674 1.05340 1.24162 0.22673 0.31077 0.36101 1.15951 0.83068 0.86606 0.77247 0.88270 1.09064 1.00786 0.15463 0.31834 0.15039 1.15986 0.83016 0.89714 0.78383 0.88922 0.88715 1.12162 0.02535 0.21905 0.26468 1.17452 0.81385 0.79808 0.37157 0.79054 0.89202 0.76397 0.06424 0.08025 0.06348 1.17451 0.81378 0.79408 0.37248 0.94164 0.79709 0.71207 0.07519 0.05725 0.02714 1.17440 0.81407 0.78498 0.33399 0.89326 0.83259 0.83230 0.01794 0.14661 0.05317 1.17460 0.81394 0.83161 0.20463 0.74099 0.87715 0.77230 0.07446 0.09403 0.08551 1.17452 0.81405 0.80702 0.22140 0.88648 0.82424 0.77977 0.10595 0.13949 0.15060 0.48352 0.16050 1.0244 1.8015 -3.4425 4.0182 -101.1116 -89.9737 -87.9373 -7.0713 7.3411 -3.1726 -8.1041 3.0339 5.0702 -7.0713 7.3411 -3.1726 56.5529 -0.9311 -12.9365 -1.8475 24.6061 -15.3709 -1.2089 7.4631 -0.8369 3.1114 -2423.4762 -732.4579 -471.0317 -88.1824 39.6313 -6.5802 -8.8905 27.5683 -23.8496 -492.9927 -458.7834 -201.7286 1.0715 3.8310 -18.7548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.05452239999994 AuxInfo=1/0/N:14,16,13,12,15,3,4,1,2,5,6,7,11,10,9,8/E:(6,7)(8,9)(10,11,12)/CRV:1.3,2.3,13.2,15.1/rA:17FFFFFFFOO1NN2CCC3CC3H/rB:;;;;;;;;s8;;s1s2;s3s4s12;s10s11s13;s5s6s7s12;s8s9s11;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.283813 0.000000 3.652086 2.813137 0.000000 2.840762 2.703103 2.292349 0.000000 3.637318 2.736946 2.842860 4.350966 0.000000 2.705355 2.922418 4.321000 4.840992 2.265176 0.000000 2.973445 3.637029 3.358413 4.298119 2.270114 2.272897 0.000000 5.094991 6.010227 4.046055 4.467574 5.502978 6.134035 4.032525 0.000000 5.241843 6.911076 5.773059 5.351899 6.880924 6.710610 4.934367 2.453407 0.000000 4.308954 4.804600 2.643527 3.390250 4.360781 5.282561 3.335350 1.407651 3.491747 0.000000 3.025255 4.509535 3.667909 3.061542 4.889431 4.807977 3.327160 2.402666 2.427746 2.269999 0.000000 1.406646 1.413028 2.424671 2.405656 2.453185 2.436426 2.446575 4.786102 5.586311 3.706178 3.241119 0.000000 2.427536 2.419131 1.437069 1.414873 3.179050 3.849562 2.957166 3.698187 4.866156 2.489546 2.527948 1.573262 0.000000 3.026611 3.810884 2.380781 2.395083 3.970510 4.460931 2.876669 2.267403 3.430861 1.357994 1.339079 2.634752 1.509988 0.000000 2.418808 2.407548 2.997502 3.840463 1.398745 1.391213 1.410177 4.982352 5.922824 3.997863 3.901145 1.571447 2.658869 3.281306 0.000000 4.346382 5.809341 4.552805 4.256366 5.786913 5.820375 4.003347 1.634689 1.220282 2.356153 1.386574 4.502299 3.679754 2.218243 4.898288 0.000000 4.946850 5.016726 2.458531 3.775261 4.277863 5.605900 3.691151 2.086850 4.416066 1.020682 3.265581 4.095014 2.861090 2.179497 4.248592 3.335680 0.000000 0.8312625 0.3760221 0.3499155 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= 156 156 156 156 156 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 26445 LenC2= 4316 LenP2D= 14892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.16D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1148.38866448510 -1148.42995744805 -0.041292962948 -1148.47663873659 -0.046681288539 -1147.71923165756 0.757407079032 -1148.66185754809 -0.942625890532 -1148.67365172990 -0.011794181809 -1148.70428582000 -0.030634090098 -1148.71922171287 -0.014935892870 -1148.71976700924 -0.000545296372 -1148.71981233433 -0.000045325095 -1148.71982286909 -0.000010534761 -1148.71982652663 -0.000003657532 -1148.71982653043 -0.000000003803 -1148.71982661303 -0.000000082606 -1148.71982679363 -0.000000180596 -1148.71982683900 -0.000000045369 -1148.71982684062 -0.000000001622 -1148.71982684080 -0.000000000184 -1148.71982684082 -0.000000000019 -1148.71982684080 0.000000000028 -1148.71982684 20 1.145653363035e+03 -5.344257152769e+03 1.736118234537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.03021114e-01 7.08758745e-01 -1.35439634e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 1 -0.025771507 -0.018160256 0.049955096 0.048027331 0.028304873 -0.019811818 0.018049350 0.000780125 -0.063043069 -0.003740499 0.037592283 0.046948459 0.009089966 0.025498599 -0.064346709 0.052475842 -0.016411694 0.035441266 -0.062221175 -0.027224362 0.017471338 -0.016264249 -0.011592946 -0.014598765 -0.054051272 -0.026877395 0.039327222 0.021860581 0.022986221 0.010778044 -0.000592123 0.000732506 0.007937308 -0.014600275 -0.008960220 -0.019417970 -0.020242812 -0.032430758 0.008092319 -0.015504223 -0.019226207 -0.012912096 -0.000197385 0.015093557 0.007295920 0.054924818 0.027583207 -0.020470294 0.008757633 0.002312469 -0.008646251 0.064346709 0.029235330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.76532281007 -1148.76534520629 -0.000022396220 -1148.76534110350 0.000004102798 -1148.76534578291 -0.000004679412 -1148.76534602295 -0.000000240045 -1148.76534604764 -0.000000024692 -1148.76534605022 -0.000000002578 -1148.76534605033 -0.000000000112 -1148.76534605038 -0.000000000046 -1148.76534605036 0.000000000020 -1148.76534605 10 1.144223423448e+03 -5.293017709171e+03 1.711658667936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.367981 -24.365573 -24.365141 -24.362232 -24.356452 -24.355920 -24.353095 -18.881786 -18.811166 -14.163187 -14.069318 -10.221515 -10.170886 -10.170053 -10.080982 -10.071670 -1.260332 -1.226233 -1.208558 -1.179944 -1.179458 -1.165049 -1.162762 -1.097834 -1.018620 -0.932635 -0.857000 -0.808647 -0.739747 -0.677510 -0.642203 -0.623102 -0.607379 -0.593132 -0.588703 -0.576231 -0.560361 -0.548633 -0.541814 -0.521690 -0.482097 -0.456605 -0.451137 -0.446848 -0.442230 -0.431765 -0.429856 -0.428182 -0.422370 -0.415887 -0.415144 -0.411687 -0.405622 -0.401549 -0.399658 -0.395754 -0.392528 -0.367001 -0.341538 -0.300568 -0.290935 -0.260993 -0.141565 -0.098389 -0.071085 -0.043481 -0.038715 -0.019459 -0.014807 -0.005471 0.017018 0.022439 0.036340 0.065237 0.098928 0.104551 0.120403 0.170207 0.171799 0.193465 0.209660 0.219979 0.231606 0.250334 0.260673 0.274447 0.277703 0.300522 0.318088 0.330009 0.352113 0.375825 0.381477 0.393622 0.414227 0.428836 0.447216 0.490455 0.496519 0.525361 0.564914 0.585573 0.614479 0.631969 0.649428 0.672981 0.695114 0.710935 0.736099 0.740192 0.750961 0.755099 0.765530 0.792155 0.797142 0.816067 0.854362 0.857588 0.888187 0.893542 0.930170 0.941325 0.969200 0.978381 1.004843 1.010722 1.018616 1.049767 1.058069 1.073653 1.089345 1.132287 1.134557 1.179349 1.240333 1.307168 1.428147 1.595800 1.610269 1.766316 1.812906 1.854437 1.906302 1.985091 2.019992 2.076239 22.133171 22.291178 22.360848 22.385747 22.474746 31.343089 31.470272 41.419056 41.466990 52.851389 52.870028 52.906064 52.928692 52.943939 52.951970 52.987585 37.166489 37.166344 37.166157 37.166879 37.166356 37.166545 37.166548 29.117281 29.116563 22.044841 22.045278 15.964870 15.961043 15.960675 15.956315 15.953488 3.235286 3.344838 3.541710 3.825562 3.859637 3.878888 3.902156 2.248847 2.733134 2.281366 2.290791 2.354335 2.427750 2.298598 2.372142 2.038903 2.053100 2.576544 2.654747 2.487653 2.635859 2.837020 2.742197 2.225221 1.589507 2.975422 3.080219 3.150208 3.087780 2.795352 3.086075 2.998224 3.310810 3.091820 3.277594 3.031721 3.453355 3.408197 3.502067 2.793146 2.176632 3.078317 2.101489 2.155674 2.489347 2.346799 2.432015 3.190809 3.200937 3.116756 2.659244 3.303594 4.214798 3.291054 1.693391 3.354988 4.036656 3.469779 3.075603 2.975207 2.941123 2.209234 1.791252 1.633004 2.069934 1.616097 1.614593 1.969427 1.648277 1.739135 1.735589 1.651814 1.988996 2.120651 2.588710 2.113565 2.924343 2.509745 2.077532 2.243207 2.012579 2.130588 3.588772 1.972328 2.178157 2.243781 2.780079 2.734643 2.601120 2.295103 3.105291 3.105479 2.990784 2.954053 2.986209 3.093328 3.003958 3.055235 2.975631 3.148363 2.944538 3.120772 3.081031 3.282575 3.202227 3.341920 3.224862 3.339910 3.377217 3.465961 3.298704 3.215290 3.522611 3.452688 3.344832 3.606519 3.529846 3.464122 3.459383 4.029167 4.243695 5.046060 5.092069 6.342909 6.322033 6.403717 6.509516 6.393917 6.507336 6.500817 57.409646 57.396360 57.387215 57.397270 57.386369 80.070968 80.071065 105.844619 105.846777 135.440149 135.438247 135.435409 135.429441 135.436230 135.431660 135.433766 1.144223423448D+03 PT1633.600S 2018-02-21T17:37:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F F O O N N C C C C C H -0.092004 -0.104846 -0.119098 -0.102858 -0.110003 -0.099822 -0.111565 -0.182606 -0.087998 -0.233286 -0.078057 0.187487 0.234754 0.116692 0.330765 0.096467 0.355980 0.00000 -24.35592 -24.35310 -18.88179 -18.81117 -14.16319 -14.06932 -10.22152 -10.17089 -10.17005 -10.08098 -10.07167 -1.26033 -1.22623 -1.20856 -1.17994 -1.17946 -1.16505 -1.16276 -1.09783 -1.01862 -0.93264 -0.85700 -0.80865 -0.73975 -0.67751 -0.64220 -0.62310 -0.60738 -0.59313 -0.58870 -0.57623 -0.56036 -0.54863 -0.54181 -0.52169 -0.48210 -0.45660 -0.45114 -0.44685 -0.44223 -0.43177 -0.42986 -0.42818 -0.42237 -0.41589 -0.41514 -0.41169 -0.40562 -0.40155 -0.39966 -0.39575 -0.39253 -0.36700 -0.34154 -0.30057 -0.29094 -0.26099 -0.14157 -0.09839 -0.07109 -0.04348 -0.03872 -0.01946 -0.01481 -0.00547 0.01702 0.02244 0.03634 0.06524 0.09893 0.10455 0.12040 0.17021 0.17180 0.19347 0.20966 0.21998 0.23161 0.25033 0.26067 0.27445 0.27770 0.30052 0.31809 0.33001 0.35211 0.37583 0.38148 0.39362 0.41423 0.42884 0.44722 0.49046 0.49652 0.52536 0.56491 0.58557 0.61448 0.63197 0.64943 0.67298 0.69511 0.71094 0.73610 0.74019 0.75096 0.75510 0.76553 0.79215 0.79714 0.81607 0.85436 0.85759 0.88819 0.89354 0.93017 0.94133 0.96920 0.97838 1.00484 1.01072 1.01862 1.04977 1.05807 1.07365 1.08935 1.13229 1.13456 1.17935 1.24033 1.30717 1.42815 1.59580 1.61027 1.76632 1.81291 1.85444 1.90630 1.98509 2.01999 2.07624 22.13317 22.29118 22.36085 22.38575 22.47475 31.34309 31.47027 41.41906 41.46699 52.85139 52.87003 52.90606 52.92869 52.94394 52.95197 52.98759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.36798 -24.36557 -24.36514 -24.36223 -24.35645 -24.35592 -24.35310 -18.88179 -18.81117 -14.16319 -14.06932 -10.22152 -10.17089 -10.17005 -10.08098 -10.07167 -1.26033 -1.22623 -1.20856 -1.17994 -1.17946 -1.16505 -1.16276 -1.09783 -1.01862 -0.93264 -0.85700 -0.80865 -0.73975 -0.67751 -0.64220 -0.62310 -0.60738 -0.59313 -0.58870 -0.57623 -0.56036 -0.54863 -0.54181 -0.52169 -0.48210 -0.45660 -0.45114 -0.44685 -0.44223 -0.43177 -0.42986 -0.42818 -0.42237 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-0.47265 0.10166 0.01016 0.21789 -0.28666 -0.73915 -0.59998 0.10956 -1.05630 -0.00592 0.21877 -0.02795 -0.01897 -0.09610 -0.10795 0.01655 -0.01969 -0.01601 0.01426 -0.02131 -0.03578 0.04109 -0.03651 -0.08434 -0.01624 -0.00484 0.01436 0.01072 0.00260 0.00802 0.00071 0.00086 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S 1.13105 0.86118 1.03487 0.91937 1.40205 1.40783 1.09100 0.47755 0.47039 0.31535 1.13105 0.86119 1.03389 0.91811 1.17720 1.31484 1.40946 0.36258 0.42469 0.49249 1.13103 0.86123 1.03007 0.92091 1.40290 1.39205 1.10911 0.47877 0.49475 0.34103 1.13105 0.86119 1.03386 0.92316 1.43101 1.13795 1.33046 0.47903 0.34615 0.44622 1.13106 0.86118 1.03612 0.90751 1.34444 1.41134 1.14820 0.45455 0.49064 0.33941 1.13105 0.86117 1.03690 0.90782 1.28604 1.30224 1.31616 0.41801 0.42349 0.43009 1.13105 0.86120 1.03413 0.91122 1.18139 1.32223 1.40100 0.36778 0.44379 0.48807 1.13282 0.85876 0.98951 0.94748 0.94487 1.21127 1.11599 0.23820 0.41893 0.32387 1.13258 0.85906 0.99109 0.82949 1.10881 1.06297 1.19428 0.24222 0.33241 0.35793 1.15923 0.83103 0.84426 0.71272 0.90454 1.12261 1.02757 0.12756 0.36118 0.18999 1.15980 0.83023 0.89470 0.75337 0.90725 0.92565 1.08934 0.00598 0.23663 0.26590 1.17468 0.81383 0.79515 0.41603 0.78502 0.85672 0.74367 0.05875 0.05798 0.06321 1.17469 0.81371 0.78945 0.44693 0.93847 0.76200 0.68300 0.06656 0.06975 0.02565 1.17431 0.81420 0.78121 0.26183 0.88661 0.85707 0.84359 -0.04209 0.15066 0.04097 1.17483 0.81393 0.82521 0.26771 0.71470 0.83924 0.74621 0.07523 0.08659 0.08041 1.17467 0.81399 0.80609 0.28841 0.87799 0.80424 0.75171 0.09250 0.15259 0.15251 0.47162 0.14657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F F O O N N C C C C C H -0.110657 -0.125512 -0.161854 -0.120075 -0.124431 -0.112975 -0.141853 -0.181701 -0.110856 -0.280716 -0.068825 0.234978 0.229790 0.231649 0.375931 0.085297 0.381812 0.00000 6.32312051e-01 4.34631213e-01 -1.52499492e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6072 1.1047 -3.8762 4.3391 -104.1216 -90.2983 -86.8481 -6.4226 7.2251 -1.0811 -10.3656 3.4577 6.9079 -6.4226 7.2251 -1.0811 70.6558 -3.4238 -19.3567 0.1389 19.5085 -13.1554 -0.3428 5.6016 -0.6431 -0.1279 -2607.7055 -695.2383 -492.8422 -62.8781 71.5240 13.4147 9.6290 60.0266 -0.7202 -510.5197 -499.4296 -203.0609 17.2857 10.4336 -8.6111 0 -1148.7653461 5.272E-9 8.061E-5 -7.7065732,2.5707347,5.1358385,-4.7750109,5.3716753,-0.8037479 C01 [X(C5H1F7N2O2)] 0.6323121 0.4346312 -1.5249949 @ 0.000002357 -0.000024469 0.000009057 -0.000053995 -0.000024171 -0.000005403 0.000010205 -0.000011240 -0.000028000 0.000019955 -0.000170807 -0.000078432 -0.000029603 0.000010726 0.000046999 0.000005257 0.000019890 0.000033758 -0.000195794 -0.000095768 -0.000027662 0.000022208 -0.000012224 0.000079527 -0.000050443 -0.000031521 0.000079653 -0.000072977 0.000043922 0.000040823 0.000050404 0.000060315 0.000031370 0.000098178 0.000033826 0.000061223 -0.000113379 0.000262930 0.000052168 -0.000005718 -0.000091563 -0.000025591 0.000232383 0.000029919 -0.000085787 0.000011991 -0.000008760 -0.000169122 0.000068970 0.000008994 -0.000014581 253.05452239999994 AuxInfo=1/0/N:14,16,13,12,15,3,4,1,2,5,6,7,11,10,9,8/E:(6,7)(8,9)(10,11,12)/CRV:1.3,2.3,13.2,15.1/rA:17FFFFFFFOO1NN2CCC3CC3H/rB:;;;;;;;;s8;;s1s2;s3s4s12;s10s11s13;s5s6s7s12;s8s9s11;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000258898 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5HF7N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.05452239999994 0 1 AuxInfo=1/0/N:14,16,13,12,15,3,4,1,2,5,6,7,11,10,9,8/E:(6,7)(8,9)(10,11,12)/CRV:1.3,2.3,13.2,15.1/rA:17FFFFFFFOO1NN2CCC3CC3H/rB:;;;;;;;;s8;;s1s2;s3s4s12;s10s11s13;s5s6s7s12;s8s9s11;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14040.inp" -scrdir="/scratch/" chk=000258898-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 000258898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000083 0.112297 0.029364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.092162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.3702453004 162 388 162 62 62 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 0 253.05452239999994 AuxInfo=1/0/N:14,16,13,12,15,3,4,1,2,5,6,7,11,10,9,8/E:(6,7)(8,9)(10,11,12)/CRV:1.3,2.3,13.2,15.1/rA:17FFFFFFFOO1NN2CCC3CC3H/rB:;;;;;;;;s8;;s1s2;s3s4s12;s10s11s13;s5s6s7s12;s8s9s11;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.283813 0.000000 3.652086 2.813138 0.000000 2.840762 2.703104 2.292350 0.000000 3.637318 2.736947 2.842860 4.350966 0.000000 2.705355 2.922418 4.321000 4.840992 2.265176 0.000000 2.973445 3.637029 3.358413 4.298119 2.270114 2.272897 0.000000 5.094990 6.010227 4.046055 4.467574 5.502978 6.134035 4.032524 0.000000 5.241843 6.911076 5.773060 5.351899 6.880924 6.710610 4.934366 2.453407 0.000000 4.308954 4.804601 2.643528 3.390249 4.360781 5.282561 3.335349 1.407651 3.491747 0.000000 3.025255 4.509535 3.667909 3.061542 4.889430 4.807977 3.327159 2.402665 2.427746 2.269998 0.000000 1.406646 1.413029 2.424672 2.405657 2.453185 2.436426 2.446574 4.786101 5.586311 3.706178 3.241118 0.000000 2.427536 2.419132 1.437070 1.414873 3.179050 3.849562 2.957166 3.698187 4.866156 2.489546 2.527948 1.573263 0.000000 3.026611 3.810885 2.380781 2.395083 3.970510 4.460932 2.876669 2.267402 3.430861 1.357994 1.339079 2.634752 1.509989 0.000000 2.418808 2.407548 2.997503 3.840463 1.398745 1.391213 1.410177 4.982352 5.922823 3.997863 3.901145 1.571447 2.658869 3.281306 0.000000 4.346382 5.809342 4.552806 4.256367 5.786913 5.820375 4.003347 1.634688 1.220282 2.356153 1.386574 4.502299 3.679755 2.218243 4.898288 0.000000 4.946849 5.016726 2.458532 3.775261 4.277862 5.605899 3.691150 2.086850 4.416066 1.020682 3.265580 4.095014 2.861090 2.179496 4.248591 3.335679 0.000000 C5HF7N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.05452239999994 AuxInfo=1/0/N:14,16,13,12,15,3,4,1,2,5,6,7,11,10,9,8/E:(6,7)(8,9)(10,11,12)/CRV:1.3,2.3,13.2,15.1/rA:17FFFFFFFOO1NN2CCC3CC3H/rB:;;;;;;;;s8;;s1s2;s3s4s12;s10s11s13;s5s6s7s12;s8s9s11;s10;/rC:;;;;;;;;;;;;;;;;; 0.8312624 0.3760221 0.3499155 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 26445 LenC2= 4316 LenP2D= 14892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.16D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1148.40605111178 -1148.30529658217 0.100754529610 -1148.40727489467 -0.101978312503 -1147.32398900273 1.083285891942 -1148.70793166856 -1.383942665836 -1148.74979891397 -0.041867245407 -1148.76336174404 -0.013562830073 -1148.76485518821 -0.001493444169 -1148.76523993210 -0.000384743887 -1148.76527802047 -0.000038088369 -1148.76528762789 -0.000009607424 -1148.76534956678 -0.000061938892 -1148.76534842116 0.000001145624 -1148.76534995392 -0.000001532765 -1148.76534989594 0.000000057981 -1148.76535004826 -0.000000152321 -1148.76535005590 -0.000000007636 -1148.76535005601 -0.000000000112 -1148.76535005601 -0.000000000002 -1148.76535005602 -0.000000000005 -1148.76535006 20 1.144223337607e+03 -5.293017522373e+03 1.711658589410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431018. IVT= 99520 IEndB= 99520 NGot= 939524096 MDV= 852258371 LenX= 852258371 LenY= 852231686 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89336953. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.15D-14 1.85D-09 XBig12= 1.83D+02 9.37D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.15D-14 1.85D-09 XBig12= 1.25D+02 2.08D+00. 51 vectors produced by pass 2 Test12= 1.15D-14 1.85D-09 XBig12= 8.52D-01 1.03D-01. 51 vectors produced by pass 3 Test12= 1.15D-14 1.85D-09 XBig12= 1.97D-03 4.51D-03. 51 vectors produced by pass 4 Test12= 1.15D-14 1.85D-09 XBig12= 1.01D-06 1.34D-04. 18 vectors produced by pass 5 Test12= 1.15D-14 1.85D-09 XBig12= 1.75D-10 1.63D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.85D-09 XBig12= 6.02D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 276 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.902 -16.578 61.148 -4.754 8.079 77.068 167.852 -46.958 108.051 -16.204 32.568 196.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT720.300S 2018-02-21T17:40:43.000+01:00 -24.36798 -24.36557 -24.36514 -24.36223 -24.35645 -24.35592 -24.35310 -18.88179 -18.81117 -14.16319 -14.06933 -10.22151 -10.17089 -10.17005 -10.08099 -10.07167 -1.26033 -1.22623 -1.20856 -1.17994 -1.17946 -1.16505 -1.16276 -1.09784 -1.01862 -0.93264 -0.85700 -0.80865 -0.73975 -0.67751 -0.64220 -0.62310 -0.60738 -0.59313 -0.58870 -0.57623 -0.56036 -0.54863 -0.54181 -0.52169 -0.48210 -0.45660 -0.45114 -0.44685 -0.44223 -0.43177 -0.42986 -0.42818 -0.42237 -0.41589 -0.41514 -0.41169 -0.40562 -0.40155 -0.39966 -0.39575 -0.39253 -0.36700 -0.34154 -0.30057 -0.29094 -0.26100 -0.14157 -0.09839 -0.07109 -0.04348 -0.03872 -0.01946 -0.01481 -0.00547 0.01702 0.02244 0.03634 0.06524 0.09893 0.10455 0.12040 0.17021 0.17182 0.19346 0.20965 0.21997 0.23161 0.25032 0.26068 0.27445 0.27766 0.30050 0.31809 0.33001 0.35210 0.37584 0.38146 0.39361 0.41422 0.42882 0.44721 0.49046 0.49652 0.52535 0.56493 0.58557 0.61446 0.63196 0.64942 0.67299 0.69511 0.71094 0.73609 0.74018 0.75096 0.75511 0.76552 0.79216 0.79713 0.81608 0.85438 0.85760 0.88817 0.89356 0.93016 0.94133 0.96919 0.97838 1.00483 1.01072 1.01860 1.04975 1.05807 1.07366 1.08934 1.13229 1.13457 1.17935 1.24033 1.30717 1.42812 1.59581 1.61027 1.76630 1.81292 1.85443 1.90629 1.98506 2.01996 2.07623 22.13317 22.29118 22.36085 22.38574 22.47474 31.34309 31.47026 41.41905 41.46699 52.85139 52.87003 52.90606 52.92869 52.94394 52.95197 52.98759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F F O O N N C C C C C H -0.110651 -0.125506 -0.161850 -0.120063 -0.124434 -0.112965 -0.141847 -0.181687 -0.110842 -0.280738 -0.068805 0.234913 0.229832 0.231641 0.375956 0.085235 0.381811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F F F F O O N N C C C C C -0.110651 -0.125506 -0.161850 -0.120063 -0.124434 -0.112965 -0.141847 -0.181687 -0.110842 0.101073 -0.068805 0.234913 0.229832 0.231641 0.375956 0.085235 0.00000 -6.44715358e-01 5.84591123e-01 1.46864429e+00 9.49019322e+01 -1.65779134e+01 6.11484064e+01 -4.75432782e+00 8.07944311e+00 7.70684562e+01 -4.4261 -0.0013 -0.0010 -0.0006 3.0410 5.6201 17.2126 35.6685 52.2881 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 17.1135 35.6379 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