Gaussian 09 GINC-KIMIK2064 CBGUSER 000233891 EM64L-G09RevD.01 19-Dec-2017 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 175.06820959999993 0 1 AuxInfo=1/0/N:10,8,12,11,9,1,2,3,7,5,6,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,11.2,12.1/rA:16FFFO1NN2NC3CC3C3C3HHHH/rB:;;;;;;s5;s1s2s3s8;s8;s5s6s7;s4s6s10;s5;s10;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20468.inp" -scrdir="/scratch/" chk=000233891.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 000233891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 16 14 14 14 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 7 8 8 10 10 9 9 9 12 8 11 13 11 12 11 15 16 9 10 12 14 1.3372 1.3434 1.3433 1.206 1.4129 1.4355 1.0162 1.3246 1.4252 1.3857 1.0141 1.0012 1.5231 1.3479 1.497 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 11 11 15 5 5 9 1 1 1 2 2 3 8 8 12 5 5 6 4 4 6 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 11 13 13 12 15 16 16 9 10 10 2 3 8 3 8 8 12 14 14 6 7 7 6 10 10 117.1952 120.5464 122.2584 121.6444 118.4385 123.3285 118.2327 115.5407 121.2749 123.1845 104.2819 104.2911 115.2986 104.1281 113.8165 113.7931 121.2534 124.0334 114.7132 123.2273 116.3419 120.4309 121.146 123.4491 115.4049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 13 13 12 12 11 11 15 15 16 16 5 5 5 10 10 10 5 5 9 9 8 8 14 14 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 9 10 9 10 6 7 6 7 5 7 4 10 5 6 5 6 1 2 3 1 2 3 12 14 12 14 4 6 4 6 -179.9869 -0.0067 0.0431 -179.9767 0.0057 -179.9689 179.9751 0.0006 -0.0088 179.9647 -179.9883 0.0117 -179.9515 0.0732 -0.1699 179.8548 -179.8127 -59.3555 59.7363 0.2075 120.6647 -120.2434 0.0107 -179.9928 179.9894 -0.0142 179.9872 -0.0128 -0.0096 179.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 3240 NPrTT= 17284 LenC2= 2999 LenP2D= 10794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.89D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.00982 0.01172 0.01360 0.01442 0.01718 0.01803 0.01880 0.01880 0.01955 0.02250 0.10279 0.10612 0.15008 0.16000 0.16004 0.16034 0.21353 0.23759 0.23897 0.25000 0.25000 0.25000 0.25027 0.25086 0.27820 0.31771 0.34613 0.37689 0.38481 0.39181 0.43027 0.44951 0.45292 0.47454 0.48531 0.50699 0.53490 0.56460 0.58022 0.59028 0.94611 RFO step: Lambda=-1.89813805D-05 EMin= 4.60233756D-03 1 2 3 0.00139585 0.00000231 0.00000000 0.00000168 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.64528 2.69226 2.69217 2.38638 2.64709 2.65826 1.93046 2.50384 2.69315 2.60393 1.92351 1.92161 2.84003 2.58396 2.81707 2.06256 2.06474 2.09634 2.12210 2.10484 2.02793 2.16484 2.09041 2.00740 2.11007 2.16572 1.87547 1.87533 1.97135 1.83350 1.95023 1.95047 2.09394 2.11932 2.06993 2.16017 2.03356 2.08946 2.12817 2.12240 2.03262 -3.14090 0.00025 0.00186 -3.14018 -0.00018 -3.14159 3.14023 -0.00118 -0.00008 3.14133 -3.14105 0.00024 3.14137 -0.00005 -0.00202 3.13974 -3.13862 -1.02149 1.02744 0.00343 2.12056 -2.11369 -0.00008 3.14151 3.14103 -0.00056 3.14113 -0.00016 -0.00046 3.14143 -0.00194 0.00036 0.00034 0.00050 0.00067 -0.00034 -0.00005 0.00118 -0.00104 -0.00053 -0.00002 -0.00021 -0.00024 0.00021 0.00005 -0.00010 -0.00004 -0.00011 0.00015 -0.00005 -0.00009 0.00003 0.00006 0.00034 -0.00032 -0.00003 0.00019 0.00019 0.00020 0.00013 -0.00034 -0.00034 0.00023 -0.00011 -0.00013 0.00002 0.00032 -0.00034 0.00009 -0.00025 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00014 0.00000 0.00015 -0.00014 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00031 0.00105 0.00104 0.00087 0.00012 -0.00053 0.00001 0.00086 -0.00118 0.00014 0.00000 -0.00031 -0.00304 0.00019 -0.00098 0.00000 -0.00003 -0.00004 0.00007 -0.00037 -0.00053 0.00029 0.00024 0.00013 0.00020 -0.00033 -0.00030 -0.00031 0.00017 -0.00032 0.00034 0.00035 -0.00062 -0.00069 0.00132 -0.00018 0.00076 -0.00059 -0.00024 -0.00077 0.00101 0.00001 0.00001 0.00006 0.00006 -0.00001 -0.00001 -0.00006 -0.00006 0.00002 0.00002 0.00005 -0.00002 -0.00005 -0.00005 0.00004 0.00004 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00001 -0.00006 0.00001 -0.00323 0.00063 0.00059 0.00048 0.00162 -0.00078 -0.00011 0.00171 -0.00227 -0.00132 -0.00002 -0.00023 0.00097 0.00044 0.00048 -0.00034 0.00026 -0.00099 0.00072 -0.00021 -0.00050 0.00011 0.00039 0.00145 -0.00166 0.00020 0.00118 0.00119 0.00188 -0.00098 -0.00164 -0.00165 0.00119 -0.00027 -0.00092 0.00039 0.00100 -0.00140 0.00067 -0.00069 0.00002 0.00034 0.00024 0.00015 0.00005 -0.00031 -0.00042 -0.00011 -0.00023 -0.00035 -0.00023 -0.00150 0.00099 0.00009 -0.00002 0.00023 0.00011 0.00008 0.00177 -0.00162 0.00018 0.00188 -0.00152 0.00044 0.00026 0.00033 0.00015 0.00144 -0.00104 0.00162 -0.00086 -0.00354 0.00167 0.00164 0.00135 0.00174 -0.00130 -0.00009 0.00256 -0.00344 -0.00118 -0.00001 -0.00054 -0.00207 0.00064 -0.00050 -0.00033 0.00023 -0.00103 0.00080 -0.00059 -0.00103 0.00040 0.00063 0.00158 -0.00146 -0.00012 0.00088 0.00088 0.00205 -0.00130 -0.00130 -0.00131 0.00056 -0.00096 0.00040 0.00022 0.00176 -0.00198 0.00043 -0.00146 0.00103 0.00035 0.00025 0.00021 0.00011 -0.00032 -0.00043 -0.00017 -0.00029 -0.00034 -0.00022 -0.00145 0.00098 0.00004 -0.00007 0.00027 0.00016 0.00006 0.00173 -0.00162 0.00016 0.00183 -0.00151 0.00043 0.00025 0.00032 0.00014 0.00138 -0.00103 0.00156 -0.00086 2.64174 2.69394 2.69381 2.38773 2.64884 2.65696 1.93036 2.50640 2.68971 2.60274 1.92350 1.92107 2.83796 2.58460 2.81657 2.06223 2.06497 2.09532 2.12290 2.10425 2.02690 2.16525 2.09104 2.00898 2.10861 2.16559 1.87635 1.87621 1.97340 1.83219 1.94893 1.94916 2.09450 2.11835 2.07033 2.16038 2.03532 2.08748 2.12860 2.12094 2.03365 -3.14055 0.00050 0.00207 -3.14007 -0.00049 3.14116 3.14006 -0.00147 -0.00041 3.14111 3.14069 0.00122 3.14141 -0.00013 -0.00175 3.13990 -3.13856 -1.01976 1.02583 0.00360 2.12240 -2.11520 0.00035 -3.14142 3.14135 -0.00042 -3.14067 -0.00119 0.00109 3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001939 0.000353 0.006196 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215041e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 5 6 6 7 7 7 8 8 10 10 9 9 9 12 8 11 13 11 12 11 15 16 9 10 12 14 1.3998 1.4247 1.4246 1.2628 1.4008 1.4067 1.0216 1.325 1.4252 1.3779 1.0179 1.0169 1.5029 1.3674 1.4907 1.0915 -DE/DX = -0.0019|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0012|-DE/DX = -0.001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 8 8 11 11 11 11 15 5 5 9 1 1 1 2 2 3 8 8 12 5 5 6 4 4 6 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 11 13 13 12 15 16 16 9 10 10 2 3 8 3 8 8 12 14 14 6 7 7 6 10 10 118.3012 120.1116 121.5872 120.5983 116.1918 124.0365 119.7717 115.0157 120.8979 124.0864 107.4565 107.4483 112.9498 105.0516 111.7398 111.7535 119.9738 121.4279 118.5983 123.7684 116.5141 119.7175 121.9353 121.6043 116.4604 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002 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 13 13 8 8 13 13 12 12 11 11 15 15 16 16 5 5 5 10 10 10 5 5 9 9 8 8 14 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 9 10 9 10 6 7 6 7 5 7 4 10 5 6 5 6 1 2 3 1 2 3 12 14 12 14 4 6 4 -179.9603 0.0143 0.1065 -179.9189 -0.0101 180.0003 179.9221 -0.0675 -0.0044 179.9849 180.031 0.0138 179.9871 -0.0029 -0.1159 179.8941 -179.8296 -58.5269 58.8683 0.1967 121.4994 -121.1054 -0.0046 -180.0045 179.9676 -0.0323 -180.0265 -0.0093 -0.0266 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.06820959999993 AuxInfo=1/0/N:10,8,12,11,9,1,2,3,7,5,6,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,11.2,12.1/rA:16FFFO1NN2NC3CC3C3C3HHHH/rB:;;;;;;s5;s1s2s3s8;s8;s5s6s7;s4s6s10;s5;s10;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.116369 0.000000 2.116483 2.119000 0.000000 5.098382 5.772219 5.769064 0.000000 3.671372 2.948311 2.950931 4.064877 0.000000 5.103086 4.996593 4.996181 2.294258 2.428800 0.000000 6.047684 5.186197 5.189386 4.646550 2.397149 2.352503 0.000000 2.418404 2.403530 2.403193 3.583971 1.412859 2.810969 3.675816 0.000000 1.337199 1.343365 1.343340 4.908838 2.484283 4.330777 4.880701 1.523111 0.000000 2.833449 3.472120 3.469278 2.384450 2.406295 2.470366 4.155564 1.347887 2.526659 0.000000 4.848155 4.299245 4.300795 3.491970 1.435500 1.324597 1.385749 2.431185 3.802260 2.771474 0.000000 4.330412 4.744288 4.742023 1.206005 2.858944 1.425196 3.673603 2.480214 3.908479 1.496977 2.401374 0.000000 3.954129 2.790056 2.795523 5.081006 1.016239 3.343783 2.620859 2.118576 2.633756 3.319906 2.156537 3.875124 0.000000 2.581241 3.795939 3.791481 2.618139 3.421968 3.431033 5.244859 2.157636 2.816905 1.091611 3.859686 2.190645 4.261413 0.000000 6.903065 6.137937 6.140300 4.754788 3.320043 2.551898 1.014099 4.493326 5.795011 4.754330 2.070540 3.974376 3.630546 5.816573 0.000000 6.245056 5.122526 5.126207 5.549324 2.611852 3.272632 1.001180 4.013239 4.979988 4.749898 2.108845 4.504367 2.431179 5.836299 1.729548 0.000000 1.4681625 0.6485377 0.4867938 -14.05399 -13.99964 -10.18374 -10.05644 -10.01299 -10.00734 -9.94086 -1.27075 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AuxInfo=1/0/N:10,8,12,11,9,1,2,3,7,5,6,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,11.2,12.1/rA:16FFFO1NN2NC3CC3C3C3HHHH/rB:;;;;;;s5;s1s2s3s8;s8;s5s6s7;s4s6s10;s5;s10;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.277220 0.000000 2.277064 2.261299 0.000000 5.096401 5.831322 5.828678 0.000000 3.677025 2.913449 2.916613 4.095687 0.000000 5.095482 4.972229 4.972205 2.351537 2.409628 0.000000 6.025685 5.086686 5.090054 4.688740 2.368144 2.337602 0.000000 2.420488 2.423733 2.423891 3.626104 1.400781 2.810377 3.646535 0.000000 1.399822 1.424684 1.424638 4.939210 2.449749 4.307931 4.815707 1.502879 0.000000 2.819391 3.524546 3.522193 2.406254 2.408120 2.479236 4.147189 1.367374 2.536093 0.000000 4.830100 4.234300 4.236249 3.543038 1.406691 1.324974 1.377938 2.410267 3.750959 2.770630 0.000000 4.309991 4.751183 4.749360 1.262820 2.832872 1.425152 3.653062 2.475631 3.893589 1.490728 2.389342 0.000000 3.970810 2.726481 2.733251 5.117123 1.021553 3.325714 2.582524 2.107500 2.593270 3.327437 2.127850 3.854305 0.000000 2.506456 3.834759 3.830832 2.677523 3.406521 3.464733 5.238558 2.148810 2.796376 1.091461 3.861670 2.229621 4.244257 0.000000 6.861873 6.033781 6.036574 4.753537 3.278102 2.495341 1.017879 4.446673 5.720325 4.715512 2.042773 3.917599 3.592566 5.788228 0.000000 6.243172 5.017762 5.021809 5.612278 2.608474 3.279324 1.016873 4.001675 4.924878 4.763977 2.121624 4.504828 2.406104 5.842994 1.760117 0.000000 1.4059991 0.6554609 0.4890802 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 2992 LenP2D= 10769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.02D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -730.827438882650 -729.828567112910 0.998871769740 -730.692545025651 -0.863977912741 -731.124116835100 -0.431571809449 -731.130267922681 -0.006151087580 -731.133877714147 -0.003609791466 -731.135030298809 -0.001152584663 -731.135376432200 -0.000346133391 -731.135484693667 -0.000108261467 -731.135492730909 -0.000008037242 -731.135494171384 -0.000001440475 -731.135467925638 0.000026245746 -731.135468034737 -0.000000109099 -731.135467994811 0.000000039926 -731.135468069977 -0.000000075166 -731.135468079371 -0.000000009394 -731.135468079770 -0.000000000399 -731.135468079804 -0.000000000033 -731.135468079812 -0.000000000009 -731.135468080 19 7.287943505632e+02 -3.171925320606e+03 9.869699118946e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.10495438e-01 2.70988356e+00 2.71738702e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 9 9 8 7 7 7 6 6 6 6 6 1 1 1 1 -0.010029590 -0.067780733 0.000172524 -0.012025927 0.039579918 0.062243216 -0.012083467 0.039199618 -0.062467025 0.042096538 -0.070021688 -0.000047409 0.014257186 -0.010954047 -0.000020818 0.000578878 0.012635538 0.000005653 -0.001361799 -0.014149778 -0.000035956 -0.012037307 0.017829066 0.000046820 0.040485805 -0.007827092 0.000001614 0.013673293 -0.019487887 -0.000013071 -0.008484512 0.000441286 0.000029833 -0.041737019 0.067071226 0.000039705 -0.001907875 0.003903006 0.000023966 -0.005506712 0.001813163 0.000011755 0.002907630 -0.004467053 0.000013769 -0.008825121 0.012215458 -0.000004578 0.070021688 0.026051261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.157717521722 -731.157768790129 -0.000051268407 -731.157515852604 0.000252937524 -731.157835337259 -0.000319484655 -731.157853410169 -0.000018072910 -731.157869599103 -0.000016188934 -731.157869589507 0.000000009596 -731.157869680051 -0.000000090544 -731.157869725950 -0.000000045899 -731.157869750565 -0.000000024615 -731.157869752194 -0.000000001629 -731.157869752279 -0.000000000085 -731.157869752290 -0.000000000010 -731.157869752 13 7.280864061365e+02 -3.156834988259e+03 9.799076296305e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 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 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 -24.339759 -24.333015 -24.332944 -18.737735 -14.100346 -14.057904 -14.006012 -10.188741 -10.058417 -10.018197 -10.009912 -9.949415 -1.220899 -1.148131 -1.138528 -0.976064 -0.940038 -0.885307 -0.836088 -0.771222 -0.693165 -0.637077 -0.614961 -0.579823 -0.557651 -0.546837 -0.544464 -0.505226 -0.489628 -0.481057 -0.441354 -0.421106 -0.418443 -0.418349 -0.390990 -0.390687 -0.383525 -0.374167 -0.353122 -0.352110 -0.339005 -0.249644 -0.240353 -0.229883 -0.203391 -0.106774 -0.060122 -0.015713 0.008259 0.015171 0.028075 0.046693 0.074616 0.077167 0.107102 0.130312 0.147939 0.150882 0.176926 0.212655 0.221646 0.222190 0.241006 0.255733 0.272379 0.287308 0.297999 0.322352 0.326618 0.331265 0.346427 0.377122 0.382676 0.392476 0.393085 0.400942 0.436375 0.483612 0.488409 0.504788 0.516797 0.522906 0.587552 0.642222 0.645103 0.689937 0.717309 0.723353 0.740597 0.753598 0.758092 0.768083 0.784229 0.803733 0.843736 0.853619 0.887095 0.899366 0.924752 0.929901 0.955800 0.990727 1.018351 1.058476 1.067183 1.076745 1.106202 1.151707 1.278774 1.310237 1.376658 1.417463 1.699155 1.735258 1.850926 2.166826 22.205438 22.386126 22.404473 22.486193 22.653928 31.400231 31.447087 31.512041 41.562670 52.863996 52.906438 53.031397 37.166395 37.166913 37.167033 29.117276 22.044566 22.046148 22.045144 15.964991 15.959376 15.954776 15.957744 15.953321 3.294315 3.856496 3.883606 1.900037 2.533060 1.991232 2.083584 1.951456 2.183105 1.973340 2.159941 1.638577 1.944949 2.697023 2.427743 1.837050 1.824858 1.681550 1.373434 2.204570 2.407703 3.062145 3.131488 3.297944 2.961911 3.508382 1.487081 2.444139 1.689652 1.688606 1.982848 2.009288 2.388405 2.067191 2.038596 2.534399 2.430998 3.643854 2.878904 1.729085 2.569169 1.562369 1.647004 2.159888 2.450558 1.955385 1.721335 1.486143 1.261526 1.876755 1.681734 1.439976 1.656255 1.601854 1.622047 1.440726 2.103756 1.636580 2.448051 2.734602 1.692680 2.315209 1.467868 2.534448 2.876639 2.074364 2.264486 1.992291 2.888226 3.478633 2.602871 2.287196 2.169973 2.549755 2.745282 2.910326 3.333417 2.811027 2.584495 2.691835 2.625013 2.816816 2.894465 3.310339 2.819318 3.125499 3.459230 3.160163 2.952408 3.021073 2.957767 3.428354 2.540124 2.993488 3.231348 3.246414 3.470058 2.866790 4.042795 3.848121 5.187521 6.294084 6.346079 6.479522 57.402865 57.399282 57.396009 57.391560 57.396046 80.072330 80.073550 80.072320 105.843721 135.443351 135.436689 135.431533 7.280864061365D+02 PT305.900S 2017-12-19T01:28:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F O N N N C C C C C H H H H -0.116713 -0.131683 -0.131549 -0.169050 -0.465459 -0.032350 -0.617648 0.324291 0.264903 -0.402114 0.165208 0.026222 0.327936 0.280242 0.362135 0.315628 0.00000 -14.05790 -14.00601 -10.18874 -10.05842 -10.01820 -10.00991 -9.94942 -1.22090 -1.14813 -1.13853 -0.97606 -0.94004 -0.88531 -0.83609 -0.77122 -0.69317 -0.63708 -0.61496 -0.57982 -0.55765 -0.54684 -0.54446 -0.50523 -0.48963 -0.48106 -0.44135 -0.42111 -0.41844 -0.41835 -0.39099 -0.39069 -0.38353 -0.37417 -0.35312 -0.35211 -0.33900 -0.24964 -0.24035 -0.22988 -0.20339 -0.10677 -0.06012 -0.01571 0.00826 0.01517 0.02808 0.04669 0.07462 0.07717 0.10710 0.13031 0.14794 0.15088 0.17693 0.21266 0.22165 0.22219 0.24101 0.25573 0.27238 0.28731 0.29800 0.32235 0.32662 0.33127 0.34643 0.37712 0.38268 0.39248 0.39308 0.40094 0.43637 0.48361 0.48841 0.50479 0.51680 0.52291 0.58755 0.64222 0.64510 0.68994 0.71731 0.72335 0.74060 0.75360 0.75809 0.76808 0.78423 0.80373 0.84374 0.85362 0.88710 0.89937 0.92475 0.92990 0.95580 0.99073 1.01835 1.05848 1.06718 1.07675 1.10620 1.15171 1.27877 1.31024 1.37666 1.41746 1.69915 1.73526 1.85093 2.16683 22.20544 22.38613 22.40447 22.48619 22.65393 31.40023 31.44709 31.51204 41.56267 52.86400 52.90644 53.03140 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 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 -24.33976 -24.33302 -24.33294 -18.73774 -14.10035 -14.05790 -14.00601 -10.18874 -10.05842 -10.01820 -10.00991 -9.94942 -1.22090 -1.14813 -1.13853 -0.97606 -0.94004 -0.88531 -0.83609 -0.77122 -0.69317 -0.63708 -0.61496 -0.57982 -0.55765 -0.54684 -0.54446 -0.50523 -0.48963 -0.48106 -0.44135 -0.42111 -0.41844 -0.41835 -0.39099 -0.39069 -0.38353 -0.37417 -0.35312 -0.35211 -0.33900 -0.24964 -0.24035 -0.22988 -0.20339 -0.10677 -0.06012 -0.01571 0.00826 0.01517 0.02808 0.04669 0.07462 0.07717 0.10710 0.13031 0.14794 0.15088 0.17693 0.21266 0.22165 0.22219 0.24101 0.25573 0.27238 0.28731 0.29800 0.32235 0.32662 0.33127 0.34643 0.37712 0.38268 0.39248 0.39308 0.40094 0.43637 0.48361 0.48841 0.50479 0.51680 0.52291 0.58755 0.64222 0.64510 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 1.13103 0.86121 1.03381 0.90811 1.35687 1.14310 1.40896 0.45408 0.34282 0.49488 1.13105 0.86123 1.03171 0.91457 1.37411 1.32369 1.20597 0.47195 0.45872 0.38680 1.13105 0.86123 1.03174 0.91454 1.37405 1.32501 1.20468 0.47187 0.45940 0.38605 1.13255 0.85913 0.97872 0.85642 1.24775 1.12634 0.98978 0.37693 0.28370 0.36377 1.15905 0.83124 0.82068 0.73154 0.97514 0.98292 1.18533 0.11904 0.17093 0.46507 1.15968 0.83042 0.88208 0.71563 1.12886 0.90351 0.92188 0.30012 -0.12456 0.31206 1.15904 0.83139 0.81889 0.73028 0.99578 0.95148 1.21374 0.23385 0.15094 0.53714 1.17430 0.81418 0.76681 0.26258 0.86926 0.87557 0.85897 -0.12212 -0.08664 0.22426 1.17486 0.81376 0.81505 0.34695 0.90356 0.69146 0.69558 0.11130 0.09724 0.07691 1.17437 0.81404 0.75493 0.57827 0.91371 0.94623 0.75788 0.06590 0.15273 0.21919 1.17443 0.81444 0.78548 0.15676 0.83038 0.90054 0.80222 0.21087 -0.00893 0.17069 1.17452 0.81415 0.79057 0.27843 0.88691 0.85735 0.75381 0.17366 0.04598 0.18801 0.48804 0.17684 0.50371 0.21335 0.48116 0.15378 0.49128 0.18798 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F O N N N C C C C C H H H H -0.134850 -0.159798 -0.159599 -0.215091 -0.440927 -0.029668 -0.622541 0.362836 0.273309 -0.377248 0.163117 0.036610 0.335115 0.282942 0.365057 0.320736 0.00000 -6.90448993e-01 2.78039892e+00 1.73023600e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7549 7.0671 0.0044 7.2817 -83.0675 -57.5348 -69.8624 16.0920 0.0044 -0.0024 -12.9126 12.6201 0.2925 16.0920 0.0044 -0.0024 -18.9832 60.2692 0.0475 -3.0688 42.0507 0.0406 -2.1242 -7.5369 0.0141 -0.0287 -1626.6914 -640.2111 -137.8797 124.6653 0.1985 113.6781 -0.1995 0.0918 -0.1660 -381.7647 -292.9265 -158.7249 -0.1111 0.0689 -9.0081 0 -731.1578698 9.049E-9 7.16E-4 -9.6001805,9.3827225,0.2174579,11.9639996,0.003298,-0.0017877 C01 [X(C5H4F3N3O1)] -0.690449 2.7803989 0.0017302 @ 0.000818038 0.001758950 -0.000003627 0.000055272 0.000325327 0.000274873 0.000062899 0.000315489 -0.000262971 0.000155905 -0.000494541 -0.000019203 0.000969252 0.000554909 -0.000010321 0.000418586 -0.001836412 -0.000015896 -0.000114600 -0.000304843 -0.000007760 -0.001086912 -0.000020888 0.000000363 -0.000715089 -0.002797973 -0.000005160 0.000221704 -0.000145175 -0.000017579 -0.001110402 0.001470563 0.000005159 0.000279548 0.001472552 0.000055512 -0.000082489 -0.000113908 0.000005048 0.000048934 0.000081557 -0.000002999 -0.000016771 -0.000078656 0.000000047 0.000096124 -0.000186951 0.000004514 175.06820959999993 AuxInfo=1/0/N:10,8,12,11,9,1,2,3,7,5,6,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,11.2,12.1/rA:16FFFO1NN2NC3CC3C3C3HHHH/rB:;;;;;;s5;s1s2s3s8;s8;s5s6s7;s4s6s10;s5;s10;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000233891 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H4F3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.06820959999993 0 1 AuxInfo=1/0/N:10,8,12,11,9,1,2,3,7,5,6,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,11.2,12.1/rA:16FFFO1NN2NC3CC3C3C3HHHH/rB:;;;;;;s5;s1s2s3s8;s8;s5s6s7;s4s6s10;s5;s10;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11133.inp" -scrdir="/scratch/" chk=000233891-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 000233891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 16 14 14 14 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 0 0 0 0 0 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 (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| 0.002819 0.000725 0.008499 0.002778 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.109014e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.6830408027 128 304 128 45 45 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.06820959999993 AuxInfo=1/0/N:10,8,12,11,9,1,2,3,7,5,6,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,11.2,12.1/rA:16FFFO1NN2NC3CC3C3C3HHHH/rB:;;;;;;s5;s1s2s3s8;s8;s5s6s7;s4s6s10;s5;s10;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.277220 0.000000 2.277065 2.261300 0.000000 5.096402 5.831323 5.828678 0.000000 3.677025 2.913449 2.916613 4.095688 0.000000 5.095483 4.972229 4.972205 2.351537 2.409628 0.000000 6.025685 5.086686 5.090054 4.688739 2.368144 2.337602 0.000000 2.420488 2.423733 2.423892 3.626104 1.400781 2.810377 3.646535 0.000000 1.399822 1.424684 1.424638 4.939210 2.449749 4.307931 4.815707 1.502878 0.000000 2.819391 3.524546 3.522193 2.406254 2.408121 2.479237 4.147190 1.367374 2.536093 0.000000 4.830100 4.234300 4.236248 3.543038 1.406691 1.324974 1.377938 2.410267 3.750958 2.770630 0.000000 4.309991 4.751184 4.749361 1.262819 2.832873 1.425153 3.653063 2.475632 3.893590 1.490729 2.389343 0.000000 3.970811 2.726481 2.733251 5.117123 1.021553 3.325714 2.582524 2.107500 2.593270 3.327437 2.127850 3.854306 0.000000 2.506456 3.834759 3.830833 2.677523 3.406521 3.464734 5.238559 2.148810 2.796376 1.091461 3.861670 2.229621 4.244257 0.000000 6.861873 6.033781 6.036574 4.753537 3.278102 2.495340 1.017879 4.446673 5.720325 4.715512 2.042773 3.917599 3.592565 5.788228 0.000000 6.243172 5.017762 5.021809 5.612277 2.608474 3.279323 1.016872 4.001675 4.924878 4.763977 2.121624 4.504828 2.406104 5.842994 1.760116 0.000000 C5H4F3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.06820959999993 AuxInfo=1/0/N:10,8,12,11,9,1,2,3,7,5,6,4/E:(6,7,8)/CRV:1.3,2.3,3.3,4.3,11.2,12.1/rA:16FFFO1NN2NC3CC3C3C3HHHH/rB:;;;;;;s5;s1s2s3s8;s8;s5s6s7;s4s6s10;s5;s10;s7;s7;/rC:;;;;;;;;;;;;;;;; 1.4059989 0.6554608 0.4890802 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= 3240 NPrTT= 17284 LenC2= 2992 LenP2D= 10769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.02D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -730.831418498677 -729.668285584074 1.163132914603 -730.637871526639 -0.969585942565 -731.138734659176 -0.500863132537 -731.148973976123 -0.010239316947 -731.155502330406 -0.006528354283 -731.157112658554 -0.001610328148 -731.157765587039 -0.000652928485 -731.157866139191 -0.000100552152 -731.157873321145 -0.000007181954 -731.157874826498 -0.000001505352 -731.157863799061 0.000011027437 -731.157863908027 -0.000000108967 -731.157863847462 0.000000060565 -731.157863932341 -0.000000084878 -731.157863943417 -0.000000011076 -731.157863943684 -0.000000000267 -731.157863943717 -0.000000000033 -731.157863943726 -0.000000000009 -731.157863944 19 7.280864117559e+02 -3.156834897320e+03 9.799075808180e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163181. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.32D-15 1.96D-09 XBig12= 2.77D+02 8.87D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.32D-15 1.96D-09 XBig12= 5.28D+01 1.36D+00. 48 vectors produced by pass 2 Test12= 7.32D-15 1.96D-09 XBig12= 3.14D-01 7.54D-02. 48 vectors produced by pass 3 Test12= 7.32D-15 1.96D-09 XBig12= 5.28D-04 3.96D-03. 46 vectors produced by pass 4 Test12= 7.32D-15 1.96D-09 XBig12= 1.29D-07 4.30D-05. 12 vectors produced by pass 5 Test12= 7.32D-15 1.96D-09 XBig12= 1.33D-11 5.19D-07. 3 vectors produced by pass 6 Test12= 7.32D-15 1.96D-09 XBig12= 3.89D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 253 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.373 6.444 108.352 0.001 0.001 40.199 161.444 52.829 267.530 0.003 0.000 63.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT435S 2017-12-19T01:30:18.000+01:00 -24.33976 -24.33302 -24.33295 -18.73774 -14.10035 -14.05790 -14.00601 -10.18874 -10.05841 -10.01820 -10.00991 -9.94942 -1.22090 -1.14813 -1.13853 -0.97606 -0.94004 -0.88531 -0.83609 -0.77122 -0.69317 -0.63708 -0.61496 -0.57982 -0.55765 -0.54684 -0.54446 -0.50523 -0.48963 -0.48106 -0.44136 -0.42111 -0.41844 -0.41835 -0.39099 -0.39069 -0.38353 -0.37417 -0.35312 -0.35211 -0.33900 -0.24964 -0.24035 -0.22988 -0.20339 -0.10677 -0.06012 -0.01571 0.00826 0.01517 0.02807 0.04669 0.07462 0.07717 0.10710 0.13031 0.14794 0.15087 0.17692 0.21265 0.22165 0.22219 0.24100 0.25573 0.27237 0.28731 0.29800 0.32235 0.32660 0.33127 0.34642 0.37712 0.38267 0.39248 0.39309 0.40094 0.43638 0.48362 0.48841 0.50479 0.51680 0.52290 0.58754 0.64222 0.64511 0.68994 0.71730 0.72336 0.74059 0.75360 0.75809 0.76808 0.78424 0.80373 0.84374 0.85361 0.88710 0.89937 0.92475 0.92990 0.95579 0.99073 1.01834 1.05847 1.06719 1.07676 1.10621 1.15171 1.27877 1.31024 1.37667 1.41748 1.69914 1.73524 1.85093 2.16682 22.20544 22.38613 22.40447 22.48619 22.65392 31.40023 31.44709 31.51204 41.56267 52.86399 52.90644 53.03140 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F O N N N C C C C C H H H H -0.134845 -0.159794 -0.159595 -0.215078 -0.440929 -0.029639 -0.622490 0.362977 0.273247 -0.377321 0.163042 0.036592 0.335124 0.282937 0.365050 0.320722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F O N N N C C C C C -0.134845 -0.159794 -0.159595 -0.215078 -0.105805 -0.029639 0.063282 0.362977 0.273247 -0.094384 0.163042 0.036592 0.00000 -5.83410052e-01 -2.80479126e+00 -2.05780190e-04 9.03727069e+01 6.44388048e+00 1.08352372e+02 8.60092831e-04 5.15651835e-04 4.01986072e+01 -12.3785 -5.2270 -0.0013 -0.0011 -0.0008 8.9714 17.3405 90.0676 104.2806 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 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 8.6997 90.0352 104.2782 148.1500 194.5938 259.8454 281.1898 290.2548 321.2843 357.8020 447.2037 465.9334 514.8112 537.1356 545.1883 560.3700 581.0837 636.0402 641.1243 687.7885 732.3652 816.1470 888.0776 922.1001 944.8923 977.1025 1024.4187 1084.1619 1105.4154 1202.9922 1239.6058 1331.0525 1408.3528 1435.5079 1577.0938 1601.2877 1646.3952 1655.7693 3204.2231 3542.3958 3549.8054 3698.3960 10.5684 3.5165 9.8653 8.9961 5.6014 1.3541 9.7264 5.3875 8.2264 5.5286 15.8177 10.5020 1.1945 9.6956 6.5256 1.1667 5.6800 13.8558 8.9232 5.8151 5.2906 7.3004 1.5376 5.7536 3.0817 9.2940 4.8924 6.8910 1.9512 7.7658 1.9494 1.6517 4.9474 4.7556 6.4730 1.4030 3.2622 6.2664 1.0942 1.0695 1.0544 1.1053 0.0005 0.0168 0.0632 0.1163 0.1250 0.0539 0.4531 0.2674 0.5003 0.4170 1.8638 1.3433 0.1865 1.6481 1.1428 0.2158 1.1300 3.3026 2.1610 1.6208 1.6719 2.8650 0.7145 2.8824 1.6211 5.2280 3.0250 4.7722 1.4048 6.6216 1.7649 1.7241 5.7816 5.7739 9.4857 2.1196 5.2100 10.1220 6.6192 7.9073 7.8279 8.9073 3.4226 0.4841 4.1269 10.0540 7.6953 23.1905 3.5472 13.5737 0.5058 4.2619 0.1485 2.7408 299.8521 3.5002 2.0582 60.6265 8.4746 6.4390 12.4951 11.6086 6.9939 27.0899 88.1113 34.4498 31.8173 236.7239 86.0431 79.0701 56.3315 255.5779 55.0897 58.0358 126.2968 130.6049 566.3485 0.9785 165.1733 369.1227 3.7052 50.5646 116.8287 50.1969 9 9 9 8 7 7 7 6 6 6 6 6 1 1 1 1 0.00 0.00 0.33 -0.01 0.32 -0.20 0.01 -0.32 -0.20 0.00 0.00 -0.22 0.00 0.00 0.20 0.00 0.00 -0.05 0.00 0.00 0.23 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 0.52 0.00 0.00 -0.26 0.00 0.00 0.20 0.00 0.00 0.19 0.00 0.00 -0.05 0.04 -0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.19 0.00 0.00 0.27 0.00 0.00 -0.18 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.00 -0.37 0.00 0.00 -0.21 0.00 0.00 -0.35 0.00 0.00 -0.09 0.30 -0.01 -0.06 -0.31 0.01 -0.06 0.00 0.00 -0.30 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.19 0.00 0.00 0.33 0.00 0.00 0.08 0.00 0.00 0.39 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.48 0.00 0.00 -0.37 0.00 0.00 0.00 0.31 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