Gaussian 09 GINC-KIMIK2073 CBGUSER 000270898 EM64L-G09RevD.01 16-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 159.09680319999995 0 1 AuxInfo=1/0/N:10,7,11,12,5,8,9,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17FO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s1s6;s2s5;s7;s8s10;s4s9;s7;s3;s11;s10;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20652.inp" -scrdir="/scratch/" chk=000270898.chk nprocshared=4 mem=3GB #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 000270898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 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 R18 1 2 3 3 3 4 5 5 5 6 7 7 8 9 10 10 11 12 8 9 4 6 14 12 6 7 9 8 10 13 11 12 11 16 15 17 1.3358 1.212 1.345 1.412 1.0247 1.3095 1.4132 1.4103 1.4845 1.4215 1.3874 1.0963 1.3854 1.4892 1.409 1.0901 1.0922 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 6 6 7 3 3 5 5 5 10 1 1 6 2 2 5 7 7 11 8 8 10 4 4 9 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 14 14 12 7 9 9 5 8 8 10 13 13 6 11 11 5 12 12 11 16 16 10 15 15 9 17 17 123.1874 115.2167 121.596 119.9187 119.8907 119.6621 120.4472 119.1198 122.9633 117.9169 120.7494 118.1367 121.1139 118.9925 118.9135 122.094 123.962 122.9534 113.0847 120.3419 120.3702 119.2879 119.0072 120.8672 120.1256 125.0273 118.0459 116.9269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D37 D38 D39 D40 6 14 4 4 14 14 3 3 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 13 13 1 1 6 6 2 2 5 5 7 7 16 16 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 6 6 6 6 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 5 8 5 8 9 17 3 8 3 8 10 13 10 13 2 12 2 12 1 11 1 11 11 16 11 16 10 15 10 15 4 17 4 17 8 15 8 15 0.0171 179.9812 -0.0234 179.9886 -179.9852 0.0268 0.0114 179.9707 -179.992 -0.0034 0.0017 179.9903 0.0073 179.9921 -179.9864 -0.0015 -179.9828 0.0218 0.0109 -179.9845 -0.002 179.99 -179.9901 0.0019 -0.0095 179.9902 -179.9939 0.0058 179.988 0.0024 -0.004 -179.9896 179.9746 0.0149 -0.0299 -179.9896 0.0078 179.9935 -179.9919 -0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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= 3403 NPrTT= 18033 LenC2= 3230 LenP2D= 11860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.16D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00940 0.01179 0.01498 0.01621 0.01672 0.01714 0.01824 0.02001 0.02029 0.02083 0.02116 0.02134 0.02182 0.02212 0.15333 0.15913 0.16000 0.16018 0.16024 0.19153 0.22166 0.23434 0.23692 0.24160 0.24808 0.24992 0.25133 0.31416 0.33510 0.33847 0.34103 0.34572 0.34819 0.39076 0.40283 0.41566 0.43053 0.43646 0.44879 0.46343 0.46588 0.49940 0.55508 0.63095 0.91653 RFO step: Lambda=-3.34406620D-06. 1 2 0.00080292 0.00000060 0.00000044 0.00000022 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 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 D37 D38 D39 D40 2.67175 2.41091 2.59367 2.63235 1.92831 2.52808 2.69707 2.68423 2.80848 2.68099 2.65486 2.06791 2.62970 2.79024 2.69392 2.06729 2.06746 2.06767 2.17474 2.00502 2.10343 2.04068 2.08277 2.06697 2.13345 2.09172 2.11854 2.07293 2.10305 2.05257 2.12756 2.04029 2.10930 2.13359 2.15507 2.13700 1.99111 2.10297 2.10194 2.07827 2.07106 2.08891 2.12321 2.20115 2.01197 2.07007 -0.00007 -3.14155 0.00005 -3.14158 3.14151 -0.00011 0.00006 3.14123 3.14159 0.00003 0.00000 -3.14156 0.00000 3.14158 3.14159 -0.00002 -3.14155 -0.00001 0.00005 3.14159 0.00006 -3.14159 -3.14156 -0.00003 -0.00004 3.14156 3.14157 -0.00002 3.14153 -0.00004 0.00000 -3.14157 3.14152 0.00036 -0.00002 -3.14118 0.00004 -3.14158 -3.14156 0.00000 0.00003 -0.00036 -0.00001 -0.00007 -0.00004 -0.00054 0.00004 -0.00015 -0.00045 -0.00011 -0.00037 0.00001 -0.00031 0.00007 0.00010 -0.00001 -0.00012 -0.00002 0.00004 -0.00020 0.00016 -0.00012 0.00007 -0.00014 0.00006 0.00000 0.00038 -0.00038 0.00014 -0.00003 -0.00010 -0.00006 -0.00036 0.00042 0.00008 -0.00018 0.00010 -0.00005 -0.00003 0.00007 -0.00020 0.00027 -0.00007 0.00011 -0.00001 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00091 0.00058 0.00055 -0.00026 0.00011 0.00040 0.00027 -0.00014 -0.00075 -0.00001 -0.00035 0.00002 -0.00038 -0.00090 0.00001 -0.00006 -0.00013 0.00004 -0.00034 0.00006 0.00028 -0.00006 0.00004 -0.00027 0.00022 0.00025 0.00037 -0.00062 0.00015 0.00003 -0.00018 -0.00038 -0.00039 0.00077 -0.00008 -0.00047 0.00055 0.00014 -0.00015 0.00002 -0.00048 0.00045 0.00004 -0.00013 -0.00006 0.00018 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00007 -0.00003 0.00008 0.00001 0.00000 0.00001 0.00000 -0.00031 -0.00058 -0.00034 -0.00003 -0.00022 -0.00113 0.00005 -0.00024 -0.00081 -0.00026 -0.00052 0.00001 -0.00036 0.00084 0.00034 0.00002 -0.00028 -0.00010 0.00056 -0.00138 0.00082 -0.00070 0.00024 -0.00033 0.00009 -0.00004 0.00115 -0.00112 0.00052 -0.00014 -0.00038 -0.00011 -0.00119 0.00130 0.00045 -0.00043 -0.00001 -0.00035 -0.00010 0.00045 -0.00059 0.00122 -0.00062 0.00052 0.00002 -0.00054 0.00008 -0.00002 -0.00001 0.00002 0.00009 0.00012 -0.00012 0.00081 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00004 -0.00026 -0.00002 -0.00026 -0.00002 -0.00009 0.00002 -0.00006 0.00005 0.00007 0.00007 0.00002 0.00001 0.00012 0.00005 0.00001 -0.00006 0.00033 -0.00063 0.00009 -0.00087 -0.00007 0.00000 -0.00006 0.00001 0.00060 0.00000 0.00021 -0.00029 -0.00011 -0.00073 0.00032 -0.00038 -0.00156 -0.00027 -0.00087 0.00003 -0.00074 -0.00006 0.00035 -0.00003 -0.00041 -0.00006 0.00022 -0.00132 0.00110 -0.00077 0.00028 -0.00059 0.00031 0.00021 0.00152 -0.00173 0.00066 -0.00010 -0.00056 -0.00049 -0.00158 0.00207 0.00037 -0.00091 0.00054 -0.00021 -0.00025 0.00047 -0.00107 0.00166 -0.00059 0.00039 -0.00003 -0.00036 0.00008 -0.00003 -0.00002 0.00001 0.00009 0.00012 -0.00010 0.00073 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00003 -0.00024 0.00000 -0.00025 -0.00001 -0.00008 0.00001 -0.00005 0.00004 0.00006 0.00005 0.00002 0.00002 0.00010 0.00004 0.00000 -0.00005 0.00029 -0.00056 0.00006 -0.00079 -0.00005 0.00000 -0.00005 0.00001 2.67235 2.41091 2.59388 2.63206 1.92821 2.52736 2.69739 2.68385 2.80692 2.68072 2.65399 2.06794 2.62896 2.79018 2.69427 2.06726 2.06705 2.06760 2.17496 2.00370 2.10453 2.03992 2.08305 2.06638 2.13376 2.09193 2.12006 2.07120 2.10371 2.05247 2.12700 2.03980 2.10772 2.13566 2.15544 2.13609 1.99165 2.10276 2.10169 2.07874 2.06999 2.09057 2.12262 2.20154 2.01194 2.06971 0.00000 -3.14158 0.00002 -3.14157 -3.14158 0.00001 -0.00004 -3.14122 3.14159 -0.00001 -0.00001 3.14158 -0.00001 -3.14158 3.14159 0.00001 3.14140 -0.00002 -0.00020 3.14157 -0.00002 -3.14158 3.14158 0.00001 0.00002 -3.14158 -3.14159 0.00000 -3.14156 0.00001 0.00000 3.14157 -3.14137 -0.00020 0.00004 3.14121 -0.00002 -3.14159 3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000539 0.000147 0.003625 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.242941e-06 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 3 3 4 5 5 5 6 7 7 8 9 10 10 11 12 8 9 4 6 14 12 6 7 9 8 10 13 11 12 11 16 15 17 1.4138 1.2758 1.3725 1.393 1.0204 1.3378 1.4272 1.4204 1.4862 1.4187 1.4049 1.0943 1.3916 1.4765 1.4256 1.094 1.0941 1.0942 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 6 3 6 6 7 3 3 5 5 5 10 1 1 6 2 2 5 7 7 11 8 8 10 4 4 9 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 14 14 12 7 9 9 5 8 8 10 13 13 6 11 11 5 12 12 11 16 16 10 15 15 9 17 17 124.6032 114.8792 120.5176 116.9225 119.3338 118.4287 122.2375 119.8467 121.3832 118.77 120.496 117.6038 121.9002 116.9002 120.8542 122.2456 123.4766 122.4409 114.0824 120.4914 120.4324 119.0762 118.6632 119.6859 121.6509 126.1164 115.2774 118.6063 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D34 D35 D36 D37 D38 D39 6 14 4 4 14 14 3 3 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 13 13 1 1 6 6 2 2 5 5 7 7 16 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 6 6 6 6 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 12 12 5 8 5 8 9 17 3 8 3 8 10 13 10 13 2 12 2 12 1 11 1 11 11 16 11 16 10 15 10 15 4 17 4 17 8 15 8 -0.0042 -179.9975 0.0026 -179.9994 -180.0045 -0.0065 0.0035 -180.0206 179.9998 0.0017 0.0 180.002 0.0003 -180.0008 180.0 -0.001 180.0025 -0.0007 0.0028 179.9996 0.0037 -179.9999 180.0017 -0.0019 -0.0022 -180.0019 -180.0011 -0.0009 -180.0037 -0.0022 0.0 180.0015 -180.0043 0.0205 -0.0011 180.0237 0.002 -179.9995 180.0018 -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|-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 0 159.09680319999995 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 1.13091 0.86137 1.02335 0.90879 1.35582 1.19451 1.39757 0.44967 0.35446 0.49405 1.13243 0.85924 0.97217 0.83865 1.26602 1.15399 0.98941 0.36794 0.26432 0.34753 1.15912 0.83115 0.82538 0.74491 0.92051 1.00473 1.17667 0.11136 0.23484 0.43422 1.15986 0.83021 0.90457 0.73446 0.86718 1.17518 0.84324 -0.05981 0.19658 0.26824 1.17430 0.81384 0.75411 0.44809 0.92541 0.90991 0.79836 -0.08101 -0.17157 0.24133 1.17428 0.81391 0.75762 0.35298 0.90534 0.87246 0.83266 -0.04638 -0.03612 0.21508 1.17435 0.81402 0.75356 0.55608 0.93206 0.94851 0.74664 0.08681 0.15674 0.20901 1.17435 0.81395 0.77934 0.23904 0.89772 0.77457 0.87736 -0.00673 0.01651 0.19129 1.17444 0.81388 0.78494 0.28224 0.91762 0.89967 0.73080 0.06930 0.05472 0.16960 1.17437 0.81414 0.75543 0.51438 0.93384 0.93174 0.75924 -0.00203 0.07221 0.23795 1.17433 0.81413 0.75267 0.54184 0.95198 0.91330 0.77618 0.16007 0.02645 0.24507 1.17436 0.81410 0.76488 0.55250 0.95593 0.86397 0.78682 0.16262 0.13850 0.23168 0.50818 0.21036 0.48558 0.16356 0.50940 0.22745 0.51609 0.23936 0.50678 0.22883 3.6575 1.1409 0.0001 3.8313 -70.0959 -67.0862 -69.1377 -7.9813 -0.0003 -0.0004 -1.3226 1.6871 -0.3645 -7.9813 -0.0003 -0.0004 28.0993 9.7269 0.0274 27.8875 0.1312 0.0123 -2.5252 4.5367 0.0063 -0.0024 -1290.6034 -766.3444 -69.2545 -73.1563 -0.0426 -6.3653 -0.0393 -0.0454 -0.0489 -433.7212 -249.3417 -157.0773 -0.0227 -0.0211 13.7970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.09680319999995 AuxInfo=1/0/N:10,7,11,12,5,8,9,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17FO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s1s6;s2s5;s7;s8s10;s4s9;s7;s3;s11;s10;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.092080 0.000000 2.784716 4.104287 0.000000 4.154141 3.654265 1.372510 0.000000 3.721063 2.434775 2.440545 2.884751 0.000000 2.413853 3.689483 1.392980 2.448602 1.427228 0.000000 4.219187 2.950805 3.730592 4.304156 1.420433 2.457829 0.000000 1.413827 4.879111 2.451827 3.735636 2.449250 1.418718 2.805920 0.000000 4.916347 1.275799 2.829732 2.509674 1.486181 2.503058 2.545295 3.800528 0.000000 3.730521 4.352880 4.225755 5.129266 2.452906 2.832778 1.404891 2.423178 3.827736 0.000000 2.439967 5.168289 3.732442 4.908259 2.849076 2.460890 2.457311 1.391579 4.334758 1.425560 0.000000 4.961387 2.414294 2.310035 1.337803 2.485905 2.769693 3.821221 4.187679 1.476531 4.934751 5.093820 0.000000 5.312786 2.631265 4.595014 4.934148 2.157672 3.435262 1.094290 3.899894 2.735386 2.189976 3.461165 4.182577 0.000000 2.447657 5.123076 1.020418 2.025701 3.369518 2.103628 4.556791 2.670691 3.849335 4.826200 4.056775 3.206937 5.494770 0.000000 2.671496 6.248567 4.605076 5.861275 3.942990 3.444142 3.456235 2.154396 5.428426 2.205898 1.094052 6.147524 4.380985 4.753365 0.000000 4.612964 5.038816 5.319677 6.202903 3.446484 3.926696 2.174264 3.410117 4.716412 1.093964 2.178241 5.928164 2.537315 5.903622 2.531412 0.000000 6.010115 2.687290 3.284171 2.058392 3.487988 3.863047 4.737971 5.280343 2.219091 5.937542 6.174927 1.094163 4.929968 4.076133 7.235250 6.890310 0.000000 1.5152054 0.9004471 0.5648007 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= 128 128 128 128 128 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 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= 3403 NPrTT= 18033 LenC2= 3229 LenP2D= 11833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.47D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -591.457929729559 -590.760135862485 0.697793867074 -591.317222369132 -0.557086506647 -591.652337273617 -0.335114904485 -591.668353908592 -0.016016634975 -591.675982684450 -0.007628775858 -591.677569240907 -0.001586556457 -591.677936607423 -0.000367366516 -591.677972513390 -0.000035905966 -591.677973708162 -0.000001194772 -591.677891292307 0.000082415855 -591.677891417653 -0.000000125346 -591.677891357075 0.000000060577 -591.677891473042 -0.000000115966 -591.677891491734 -0.000000018692 -591.677891492075 -0.000000000341 -591.677891492099 -0.000000000024 -591.677891492109 -0.000000000009 -591.677891492 18 5.895601353381e+02 -2.692644715777e+03 8.573151115040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43896301e+00 4.48876130e-01 3.94012446e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.023515010 0.054617726 0.000012547 -0.045897830 -0.074400967 0.000010111 0.023940529 -0.008162638 -0.000030089 -0.011873852 0.028343234 0.000005873 -0.003943504 -0.003761093 -0.000003017 0.001358457 0.011130112 0.000013637 -0.009015256 -0.009803313 0.000016282 -0.023169554 -0.036459150 -0.000010737 0.036916235 0.073463962 -0.000030897 0.007529620 -0.008236698 -0.000012378 0.005302281 -0.003778609 0.000013656 -0.008339205 -0.024854217 0.000040610 -0.000847772 0.001800923 -0.000004897 -0.000693088 -0.004482472 0.000007536 0.000953277 0.003463723 -0.000004442 0.001525920 -0.002323189 -0.000002896 0.002738730 0.003442666 -0.000020899 0.074400967 0.021069289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.689778892139 -591.689788775085 -0.000009882946 -591.689755457094 0.000033317991 -591.689824649006 -0.000069191912 -591.689834442813 -0.000009793807 -591.689834753552 -0.000000310738 -591.689834788760 -0.000000035208 -591.689834791749 -0.000000002989 -591.689834791812 -0.000000000063 -591.689834791847 -0.000000000035 -591.689834791848 -0.000000000001 -591.689834792 11 5.889817849249e+02 -2.678565926300e+03 8.506340954080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 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 O O O O O O O O O O O O O O O O O O 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 -24.309703 -18.748464 -14.105215 -14.077444 -10.021984 -9.998004 -9.994220 -9.954457 -9.950171 -9.949850 -9.941839 -9.935803 -1.136891 -0.986281 -0.940052 -0.834183 -0.795599 -0.736893 -0.710778 -0.631649 -0.623459 -0.589967 -0.539711 -0.531699 -0.503338 -0.468659 -0.448752 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-0.69627 -0.54698 -0.00012 0.86487 0.00142 0.75895 0.66461 0.00015 -0.97873 0.75417 -0.49421 -0.00066 -1.41751 -0.27072 0.11254 -0.00094 0.15088 -0.00024 -0.71851 0.00060 -0.65219 1.62591 0.96650 -0.00012 0.70049 -0.34073 1.03334 -0.50558 -1.54851 0.00303 -0.39025 0.43479 -1.81353 1.48872 0.00608 0.46375 -0.04547 0.03803 0.00005 0.98773 -2.21187 1.05428 -0.50107 -0.21354 0.14687 -0.59722 -0.62262 0.37931 1.58884 0.53857 -2.39084 -0.00264 2.02979 0.96590 2.12110 -0.01141 0.04713 -0.07890 -0.09528 -0.01649 -0.10995 -0.00044 0.10568 0.03529 0.00815 -0.11395 0.13390 -0.01131 0.00510 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 1.13099 0.86132 1.02548 0.92033 1.36008 1.15411 1.40048 0.47020 0.37626 0.50679 1.13255 0.85914 0.97628 0.86775 1.24774 1.12424 0.98704 0.38567 0.29317 0.36376 1.15914 0.83113 0.82701 0.74863 0.92245 1.00897 1.16565 0.12563 0.22836 0.43261 1.16003 0.83004 0.91498 0.77376 0.84008 1.15271 0.83874 -0.04923 0.20418 0.27199 1.17433 0.81386 0.75396 0.45564 0.91837 0.90281 0.79715 -0.09127 -0.16904 0.24010 1.17428 0.81391 0.76001 0.34375 0.90748 0.87599 0.82716 -0.07558 -0.03805 0.21085 1.17438 0.81404 0.75471 0.56614 0.92459 0.94734 0.73944 0.08779 0.15437 0.20911 1.17444 0.81394 0.77519 0.30385 0.89101 0.74325 0.87575 -0.00442 0.00686 0.20044 1.17451 0.81392 0.78304 0.30822 0.90366 0.88510 0.72508 0.06087 0.04509 0.18591 1.17440 0.81417 0.75530 0.52787 0.92555 0.92303 0.75821 0.00285 0.07500 0.24224 1.17436 0.81414 0.75349 0.55186 0.95315 0.90408 0.76868 0.14892 0.02278 0.24305 1.17440 0.81408 0.76782 0.55124 0.95792 0.85856 0.77560 0.15777 0.13101 0.23417 0.50793 0.20710 0.48609 0.15816 0.50775 0.22889 0.51338 0.24212 0.50765 0.22165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O N N C C C C C C C C H H H H H -0.206042 -0.237352 -0.449587 0.062725 0.204096 0.200192 -0.371909 0.219692 0.114598 -0.198612 -0.334515 -0.422571 0.284971 0.355751 0.263368 0.244499 0.270697 0.00000 1.48781151e+00 3.94213012e-01 3.24988548e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7816 1.0020 0.0008 3.9121 -70.5667 -68.0430 -69.5000 -9.5494 -0.0027 -0.0006 -1.1968 1.3269 -0.1301 -9.5494 -0.0027 -0.0006 32.1159 6.8624 0.0297 28.8016 2.0815 0.0180 -1.9758 4.7541 0.0127 0.0036 -1306.1854 -795.9091 -69.8544 -93.1875 -0.0858 -17.2831 -0.0397 -0.0620 -0.0485 -444.7148 -253.2012 -161.7038 -0.0326 -0.0348 11.3324 0 -591.6898348 4.972E-9 2.842E-4 -0.8898031,0.9865295,-0.0967264,-7.0997407,-0.0020284,-0.0004558 C01 [X(C8H5F1N2O1)] 1.4878115 0.394213 0.000325 @ 0.000106994 -0.000013715 -0.000002211 0.000105603 0.000357347 -0.000000980 0.000117963 -0.000299370 -0.000002185 -0.000326956 -0.000294383 0.000003569 -0.000239543 -0.000385740 -0.000005535 -0.000033842 0.000719859 -0.000005755 0.000310018 0.000301805 0.000003126 -0.000438374 -0.000966883 0.000004932 0.000406778 -0.000331268 0.000001539 -0.000369213 -0.000182873 -0.000001917 0.000385389 0.000788211 0.000002273 0.000271787 0.000510607 0.000023583 0.000030461 -0.000026260 -0.000000045 -0.000189657 0.000045012 -0.000002228 -0.000107059 -0.000163556 -0.000000071 -0.000041294 -0.000009109 -0.000001216 0.000010945 -0.000049685 -0.000016879 159.09680319999995 AuxInfo=1/0/N:10,7,11,12,5,8,9,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17FO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s1s6;s2s5;s7;s8s10;s4s9;s7;s3;s11;s10;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000270898 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H5FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.09680319999995 0 1 AuxInfo=1/0/N:10,7,11,12,5,8,9,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17FO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s1s6;s2s5;s7;s8s10;s4s9;s7;s3;s11;s10;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10324.inp" -scrdir="/scratch/" chk=000270898-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 000270898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 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| 0.000888 0.000279 0.003670 0.001071 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.735935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.2602069528 130 308 130 42 42 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 0 159.09680319999995 AuxInfo=1/0/N:10,7,11,12,5,8,9,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17FO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s1s6;s2s5;s7;s8s10;s4s9;s7;s3;s11;s10;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.092080 0.000000 2.784717 4.104287 0.000000 4.154142 3.654265 1.372511 0.000000 3.721063 2.434775 2.440544 2.884751 0.000000 2.413853 3.689483 1.392980 2.448603 1.427228 0.000000 4.219187 2.950805 3.730591 4.304156 1.420433 2.457829 0.000000 1.413828 4.879110 2.451827 3.735636 2.449249 1.418718 2.805919 0.000000 4.916347 1.275799 2.829732 2.509674 1.486182 2.503058 2.545295 3.800528 0.000000 3.730521 4.352879 4.225754 5.129267 2.452906 2.832779 1.404892 2.423179 3.827736 0.000000 2.439967 5.168288 3.732441 4.908259 2.849075 2.460890 2.457310 1.391579 4.334758 1.425560 0.000000 4.961387 2.414294 2.310035 1.337803 2.485905 2.769693 3.821220 4.187678 1.476531 4.934751 5.093819 0.000000 5.312787 2.631264 4.595014 4.934149 2.157673 3.435262 1.094291 3.899895 2.735387 2.189977 3.461165 4.182577 0.000000 2.447657 5.123076 1.020418 2.025701 3.369517 2.103627 4.556790 2.670691 3.849335 4.826200 4.056775 3.206936 5.494769 0.000000 2.671496 6.248567 4.605076 5.861275 3.942989 3.444141 3.456234 2.154395 5.428426 2.205897 1.094052 6.147523 4.380985 4.753365 0.000000 4.612964 5.038816 5.319677 6.202904 3.446485 3.926697 2.174265 3.410118 4.716413 1.093964 2.178241 5.928165 2.537316 5.903623 2.531412 0.000000 6.010115 2.687289 3.284171 2.058391 3.487988 3.863047 4.737970 5.280343 2.219090 5.937542 6.174927 1.094163 4.929967 4.076133 7.235249 6.890311 0.000000 C8H5FN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.09680319999995 AuxInfo=1/0/N:10,7,11,12,5,8,9,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:17FO1NN2C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;;s3s5;s5;s1s6;s2s5;s7;s8s10;s4s9;s7;s3;s11;s10;s12;/rC:;;;;;;;;;;;;;;;;; 1.5152053 0.9004471 0.5648007 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= 3403 NPrTT= 18033 LenC2= 3229 LenP2D= 11833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.47D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -591.469769563868 -591.398764575013 0.071004988855 -591.494536872814 -0.095772297801 -589.347233335217 2.147303537597 -591.540232757398 -2.192999422181 -591.665672395643 -0.125439638244 -591.684400825689 -0.018728430046 -591.688574105417 -0.004173279729 -591.689551681005 -0.000977575588 -591.689705672740 -0.000153991735 -591.689749472709 -0.000043799969 -591.689751174677 -0.000001701967 -591.689802946596 -0.000051771919 -591.689802863859 0.000000082737 -591.689803064317 -0.000000200458 -591.689803062453 0.000000001864 -591.689803109985 -0.000000047533 -591.689803111200 -0.000000001215 -591.689803111271 -0.000000000071 -591.689803111271 0.000000000000 -591.689803111273 -0.000000000001 -591.689803111 21 5.889819276087e+02 -2.678566248667e+03 8.506343109946e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 402653184 MDV= 366325259 LenX= 366325259 LenY= 366307918 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= 8515 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 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= 6.84D-15 1.85D-09 XBig12= 5.17D+02 1.76D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.84D-15 1.85D-09 XBig12= 1.29D+02 2.23D+00. 51 vectors produced by pass 2 Test12= 6.84D-15 1.85D-09 XBig12= 8.69D-01 1.09D-01. 51 vectors produced by pass 3 Test12= 6.84D-15 1.85D-09 XBig12= 5.58D-04 3.72D-03. 46 vectors produced by pass 4 Test12= 6.84D-15 1.85D-09 XBig12= 1.62D-07 4.97D-05. 11 vectors produced by pass 5 Test12= 6.84D-15 1.85D-09 XBig12= 2.16D-11 7.21D-07. 2 vectors produced by pass 6 Test12= 6.84D-15 1.85D-09 XBig12= 4.28D-15 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.851 -3.015 119.348 -0.011 -0.008 40.725 341.044 49.449 303.784 -0.037 -0.032 59.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT491.500S 2018-03-16T11:28:33.000+01:00 -24.30971 -18.74846 -14.10521 -14.07744 -10.02198 -9.99800 -9.99421 -9.95445 -9.95017 -9.94985 -9.94184 -9.93580 -1.13689 -0.98628 -0.94005 -0.83418 -0.79560 -0.73689 -0.71078 -0.63165 -0.62345 -0.58997 -0.53971 -0.53170 -0.50333 -0.46866 -0.44875 -0.44086 -0.44051 -0.40716 -0.40637 -0.37519 -0.37318 -0.35576 -0.35074 -0.34335 -0.33918 -0.28521 -0.27363 -0.25337 -0.22035 -0.20291 -0.11391 -0.08352 -0.05002 -0.00097 0.01234 0.06110 0.09161 0.10142 0.10289 0.12019 0.12723 0.13821 0.15664 0.17573 0.18602 0.20855 0.22032 0.23584 0.23750 0.26170 0.26462 0.27375 0.28858 0.29934 0.30127 0.31697 0.32467 0.33888 0.34902 0.35407 0.35839 0.36223 0.38243 0.39059 0.39221 0.41350 0.43027 0.44172 0.46590 0.48097 0.48904 0.51648 0.52762 0.53717 0.55120 0.58011 0.59912 0.61087 0.62047 0.65911 0.70664 0.73320 0.76761 0.77661 0.79654 0.82489 0.83268 0.88642 0.89464 0.92979 0.93895 0.96173 0.96941 0.97185 1.04776 1.09693 1.10498 1.11670 1.13863 1.17621 1.22623 1.35149 1.41170 1.47030 1.68077 1.90479 22.21093 22.47785 22.51004 22.55047 22.58406 22.63484 22.65270 22.73804 31.39486 31.48180 41.55453 52.95616 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O N N C C C C C C C C H H H H H -0.206057 -0.237343 -0.449633 0.062737 0.204213 0.200339 -0.372070 0.219688 0.114595 -0.198602 -0.334554 -0.422610 0.284966 0.355746 0.263390 0.244491 0.270706 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O N N C C C C C C C C -0.206057 -0.237343 -0.093887 0.062737 0.204213 0.200339 -0.087104 0.219688 0.114595 0.045888 -0.071164 -0.151904 0.00000 -1.52033164e+00 -2.39964121e-01 3.25073666e-04 1.44851141e+02 -3.01529254e+00 1.19347849e+02 -1.09315196e-02 -8.14539309e-03 4.07247535e+01 -8.2878 0.0004 0.0008 0.0009 5.9663 8.3826 95.9892 154.6980 208.8527 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 95.9863 154.6957 208.8526 218.6065 273.5373 327.9043 433.5536 464.7899 480.6479 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