Gaussian 09 GINC-KIMIK2073 CBGUSER 000220636 EM64L-G09RevD.01 5-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 167.04290959999992 0 1 AuxInfo=1/0/N:11,8,9,10,1,2,3,7,4,5,6/E:(5,6,7)(10,11)/CRV:10.1,11.1/rA:17FFFOO1O1NCCCCHHHHHH/rB:;;;;;s5s6;s7;s4s8;s1s2s3s9;s8;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26971.inp" -scrdir="/scratch/" chk=000220636.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 000220636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 16 16 16 14 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 1 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 1 2 3 4 4 5 6 7 8 8 8 9 9 11 11 11 10 10 10 9 17 7 7 8 9 11 12 10 13 14 15 16 1.3413 1.3375 1.3424 1.4257 0.9882 1.2118 1.2171 1.5429 1.5431 1.5183 1.1294 1.553 1.1222 1.1004 1.0997 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 7 7 7 9 9 11 4 4 4 8 8 10 1 1 1 2 2 3 8 8 8 14 14 15 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 17 6 8 8 9 11 12 11 12 12 8 10 13 10 13 13 2 3 9 3 9 9 14 15 16 15 16 16 111.2194 126.3432 116.2866 117.3559 108.2469 107.193 106.741 114.4879 108.934 110.9111 104.1366 105.7798 111.2416 114.1345 111.1954 110.0838 104.3707 104.0065 111.8096 104.4681 116.231 114.6975 111.984 112.8951 111.6703 107.4534 105.3088 107.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 7 7 7 9 9 9 12 12 12 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 10 13 9 11 12 9 11 12 4 10 13 4 10 13 4 10 13 14 15 16 14 15 16 14 15 16 1 2 3 1 2 3 1 2 3 -146.269 93.1114 -26.4066 -145.491 90.531 -28.365 35.8003 -88.1777 152.9263 74.3105 -170.846 -45.5831 -166.2062 -51.3628 73.9002 -41.3948 73.4486 -161.2884 -168.4467 70.1136 -50.6207 71.4815 -49.9582 -170.6925 -52.2789 -173.7185 65.5471 -47.7208 71.9617 -165.8182 -161.5946 -41.912 80.3081 72.5567 -167.7608 -45.5407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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= 3081 NPrTT= 16180 LenC2= 2898 LenP2D= 10484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.27D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00338 0.00417 0.00439 0.00578 0.03556 0.04546 0.04722 0.05401 0.05603 0.05851 0.06228 0.06491 0.07487 0.08086 0.08461 0.15116 0.15848 0.16013 0.16360 0.17155 0.17708 0.18029 0.21957 0.23145 0.24937 0.25129 0.25879 0.27700 0.28931 0.29571 0.30948 0.31165 0.31799 0.33384 0.33646 0.34025 0.35833 0.43704 0.50380 0.51183 0.52498 0.57440 0.83169 0.98039 RFO step: Lambda=-1.31735595D-06. 1 2 3 0.00228956 0.00000503 0.00000000 0.00000426 0.00000054 0.00000054 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 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 2.67238 2.66212 2.67751 2.74907 1.87131 2.41959 2.42991 2.92623 2.90864 2.91017 2.08223 2.91705 2.09434 2.08184 2.08433 2.08400 1.93011 2.18943 2.03571 2.05671 1.86393 1.87753 1.82408 2.03251 1.90641 1.94561 1.83554 1.91859 1.96306 1.96912 1.90987 1.86957 1.86848 1.85802 1.92159 1.86867 1.98528 1.95524 1.92388 1.94738 1.91006 1.89629 1.88368 1.90128 -2.87282 1.28598 -0.79554 -2.47226 1.61684 -0.45309 0.72184 -1.47226 2.74100 1.17597 -3.01605 -0.93655 -3.00997 -0.91880 1.16070 -0.78734 1.30383 -2.89986 -3.01196 1.16266 -0.94287 1.18127 -0.92730 -3.03283 -1.02192 -3.13049 1.04717 -0.84379 1.25318 -2.90780 -2.88641 -0.78945 1.33276 1.29404 -2.89218 -0.76997 0.00039 0.00006 -0.00021 -0.00023 0.00007 0.00003 0.00022 0.00005 -0.00012 -0.00011 0.00012 -0.00021 0.00010 -0.00001 -0.00005 -0.00005 -0.00005 0.00019 0.00010 -0.00028 -0.00017 0.00014 -0.00001 -0.00003 0.00010 -0.00003 0.00001 -0.00001 -0.00002 -0.00005 0.00004 0.00003 0.00003 0.00000 -0.00009 -0.00003 -0.00002 0.00011 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00001 -0.00002 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00004 -0.00004 -0.00005 -0.00006 0.00009 0.00009 0.00008 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00005 0.00000 0.00004 0.00001 -0.00003 0.00000 0.00044 0.00000 -0.00044 0.00037 -0.00002 -0.00018 -0.00011 0.00105 -0.00016 -0.00025 -0.00019 0.00049 -0.00010 0.00010 0.00003 0.00012 -0.00084 0.00003 0.00018 -0.00021 -0.00043 0.00000 -0.00042 -0.00021 0.00033 0.00064 0.00029 -0.00017 0.00023 -0.00011 0.00020 -0.00042 -0.00010 -0.00009 0.00005 0.00017 -0.00010 0.00006 -0.00021 0.00002 0.00020 0.00025 -0.00011 -0.00015 0.00079 0.00084 0.00133 0.00177 0.00229 0.00177 0.00179 0.00230 0.00178 -0.00105 -0.00113 -0.00159 -0.00150 -0.00159 -0.00204 -0.00049 -0.00058 -0.00103 0.00352 0.00334 0.00338 0.00421 0.00403 0.00408 0.00335 0.00317 0.00321 0.00039 0.00023 0.00043 0.00021 0.00005 0.00025 0.00031 0.00015 0.00034 0.00081 0.00010 -0.00040 -0.00049 0.00021 0.00008 0.00027 0.00002 -0.00038 -0.00023 0.00040 -0.00071 0.00034 -0.00007 -0.00018 -0.00018 0.00035 0.00082 0.00040 -0.00120 -0.00123 0.00041 0.00006 -0.00063 0.00093 0.00042 -0.00022 0.00001 -0.00031 -0.00048 0.00025 0.00071 -0.00019 0.00007 -0.00057 -0.00002 0.00011 0.00058 -0.00017 0.00021 0.00008 0.00006 -0.00013 -0.00005 -0.00398 -0.00328 -0.00399 -0.00105 0.00021 -0.00050 -0.00156 -0.00030 -0.00100 0.00032 -0.00008 0.00068 -0.00048 -0.00088 -0.00012 0.00042 0.00002 0.00078 0.00090 0.00081 0.00068 0.00259 0.00250 0.00237 0.00143 0.00134 0.00121 -0.00011 -0.00069 -0.00018 0.00046 -0.00012 0.00038 -0.00003 -0.00061 -0.00011 0.00124 0.00010 -0.00084 -0.00012 0.00019 -0.00010 0.00016 0.00106 -0.00054 -0.00048 0.00021 -0.00022 0.00024 0.00003 -0.00015 -0.00006 -0.00049 0.00085 0.00058 -0.00141 -0.00167 0.00041 -0.00036 -0.00084 0.00127 0.00106 0.00007 -0.00016 -0.00008 -0.00058 0.00045 0.00029 -0.00029 -0.00002 -0.00052 0.00015 0.00001 0.00064 -0.00038 0.00022 0.00028 0.00030 -0.00024 -0.00020 -0.00319 -0.00245 -0.00265 0.00072 0.00249 0.00127 0.00023 0.00200 0.00077 -0.00073 -0.00121 -0.00091 -0.00198 -0.00246 -0.00216 -0.00007 -0.00055 -0.00025 0.00442 0.00415 0.00406 0.00680 0.00653 0.00645 0.00478 0.00451 0.00442 0.00029 -0.00046 0.00025 0.00067 -0.00007 0.00063 0.00027 -0.00047 0.00024 2.67363 2.66222 2.67667 2.74895 1.87150 2.41949 2.43006 2.92730 2.90810 2.90969 2.08244 2.91683 2.09458 2.08187 2.08418 2.08394 1.92962 2.19028 2.03629 2.05530 1.86227 1.87794 1.82372 2.03168 1.90768 1.94667 1.83561 1.91842 1.96298 1.96853 1.91032 1.86986 1.86819 1.85800 1.92107 1.86882 1.98529 1.95589 1.92350 1.94761 1.91034 1.89660 1.88344 1.90108 -2.87601 1.28353 -0.79819 -2.47153 1.61933 -0.45182 0.72206 -1.47026 2.74177 1.17523 -3.01726 -0.93746 -3.01195 -0.92126 1.15854 -0.78741 1.30328 -2.90011 -3.00754 1.16680 -0.93881 1.18807 -0.92077 -3.02638 -1.01714 -3.12598 1.05159 -0.84350 1.25272 -2.90755 -2.88574 -0.78952 1.33339 1.29432 -2.89265 -0.76973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000093 0.009772 0.002290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.940454e-06 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 4 5 6 7 8 8 8 9 9 11 11 11 10 10 10 9 17 7 7 8 9 11 12 10 13 14 15 16 1.4142 1.4087 1.4169 1.4547 0.9903 1.2804 1.2859 1.5485 1.5392 1.54 1.1019 1.5436 1.1083 1.1017 1.103 1.1028 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-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 9 5 5 6 7 7 7 9 9 11 4 4 4 8 8 10 1 1 1 2 2 3 8 8 8 14 14 15 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 17 6 8 8 9 11 12 11 12 12 8 10 13 10 13 13 2 3 9 3 9 9 14 15 16 15 16 16 110.5872 125.445 116.6376 117.8407 106.7955 107.5743 104.5123 116.4543 109.2295 111.4753 105.1686 109.9269 112.4751 112.822 109.4276 107.1183 107.0562 106.4565 110.0991 107.067 113.7482 112.0272 110.2301 111.5769 109.4384 108.6497 107.9271 108.9354 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 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 17 17 17 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 7 7 7 9 9 9 12 12 12 4 4 4 8 8 8 13 13 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 8 10 13 9 11 12 9 11 12 4 10 13 4 10 13 4 10 13 14 15 16 14 15 16 14 15 16 1 2 3 1 2 3 1 2 -164.6005 73.681 -45.5811 -141.6498 92.6379 -25.9602 41.3581 -84.3542 157.0477 67.3779 -172.8071 -53.6606 -172.4584 -52.6434 66.5032 -45.111 74.704 -166.1495 -172.5725 66.6154 -54.0224 67.6817 -53.1304 -173.7682 -58.5516 -179.3637 59.9985 -48.3454 71.8019 -166.6045 -165.3794 -45.2321 76.3615 74.1432 -165.7096 -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 = -0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.04290959999992 AuxInfo=1/0/N:11,8,9,10,1,2,3,7,4,5,6/E:(5,6,7)(10,11)/CRV:10.1,11.1/rA:17FFFOO1O1NCCCCHHHHHH/rB:;;;;;s5s6;s7;s4s8;s1s2s3s9;s8;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.116299 0.000000 2.114907 2.118531 0.000000 2.661405 2.951714 3.587775 0.000000 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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 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13095 0.86128 1.02901 0.89353 1.25366 1.30111 1.39327 0.38534 0.40753 0.48011 1.13095 0.86128 1.02970 0.89047 1.39534 1.39885 1.15462 0.47703 0.48205 0.30532 1.13095 0.86128 1.02830 0.89385 1.39205 1.21108 1.34575 0.47548 0.34944 0.44789 1.13230 0.85950 0.94305 0.91129 1.34128 0.95904 1.15928 0.52054 0.20077 0.39185 1.13262 0.85890 0.98544 0.91048 1.12671 1.05249 1.16580 0.27584 0.34418 0.31157 1.13260 0.85892 0.98201 0.91125 1.35706 1.05424 0.93923 0.43075 0.35013 0.17484 1.15956 0.83061 0.91252 0.51697 1.02306 0.97430 0.96804 0.15513 0.27216 0.03082 1.17441 0.81399 0.74433 0.57463 0.74737 0.90343 0.92737 0.03514 0.03235 0.15474 1.17437 0.81411 0.74242 0.60284 0.86970 0.75122 0.95660 0.11271 0.03717 0.20247 1.17467 0.81384 0.83062 0.20493 0.91536 0.73256 0.71882 0.08345 0.07679 0.07152 1.17415 0.81439 0.72144 0.70604 0.95322 0.84408 0.94838 0.23090 0.09660 0.21918 0.49475 0.20678 0.49811 0.21451 0.50664 0.23731 0.50831 0.24900 0.50702 0.23964 0.48112 0.13990 -0.8846 -0.6804 0.8339 1.3932 -79.2274 -56.7108 -63.7903 -4.6045 -1.9960 4.0939 -12.6513 9.8654 2.7859 -4.6045 -1.9960 4.0939 -25.1097 23.2864 -9.9209 2.2264 -1.5326 -4.1159 -7.0642 5.1628 3.4477 -3.1941 -1465.0834 -367.1660 -226.0950 -18.0093 19.2489 -18.6680 4.3819 -5.7712 -19.4171 -285.1813 -284.0684 -103.2541 -7.0042 -0.5957 -6.6543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.04290959999992 AuxInfo=1/0/N:11,8,9,10,1,2,3,7,4,5,6/E:(5,6,7)(10,11)/CRV:10.1,11.1/rA:17FFFOO1O1NCCCCHHHHHH/rB:;;;;;s5s6;s7;s4s8;s1s2s3s9;s8;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.270032 0.000000 2.267743 2.272376 0.000000 2.756358 3.037575 3.701322 0.000000 5.934995 5.131697 5.533545 3.656652 0.000000 5.056136 5.070728 4.623177 3.205340 2.280872 0.000000 4.901264 4.392050 4.443465 2.858636 1.280393 1.285850 0.000000 3.784388 2.903766 3.162098 2.378478 2.411453 2.431262 1.548497 0.000000 2.425488 2.473624 2.455792 1.454746 3.566143 2.770666 2.478780 1.539186 0.000000 1.414165 1.408733 1.416879 2.455563 4.895327 4.231373 3.884750 2.568076 1.543635 0.000000 4.466435 3.324471 2.999364 3.808031 3.211742 3.154791 2.491886 1.539993 2.617741 3.085358 0.000000 4.081398 2.766067 3.762070 2.490554 2.450723 3.247396 2.113548 1.101869 2.168032 2.929137 2.197304 0.000000 2.768893 3.372143 2.572053 2.139450 3.894365 2.403377 2.645947 2.175351 1.108278 2.149001 2.927858 3.072869 0.000000 4.242691 2.764532 2.589665 4.156208 4.127821 4.162258 3.461072 2.181408 2.946195 2.841747 1.101661 2.533072 3.415999 0.000000 4.606214 3.930789 2.907383 4.197834 3.722889 3.005403 2.802273 2.199420 2.859826 3.340313 1.102979 3.118422 2.742488 1.790910 0.000000 5.512183 4.174353 4.075502 4.550105 2.965098 3.472350 2.663735 2.172125 3.542824 4.123802 1.102804 2.530693 3.868833 1.782624 1.795039 0.000000 2.564902 3.540081 3.961274 0.990254 4.490544 3.687966 3.628300 3.253725 2.027311 2.762944 4.594318 3.469498 2.353104 4.910503 4.828466 5.412950 0.000000 1.8806907 0.6846062 0.6202331 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= 120 121 121 121 121 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 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= 3081 NPrTT= 16180 LenC2= 2890 LenP2D= 10420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.60D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -734.761266675063 -734.880212918940 -0.118946243877 -735.057384184441 -0.177171265501 -734.972820132879 0.084564051562 -735.079141368488 -0.106321235609 -735.089280612292 -0.010139243804 -735.089430263177 -0.000149650885 -735.089453394658 -0.000023131482 -735.089325511357 0.000127883301 -735.089325538059 -0.000000026701 -735.089325460302 0.000000077757 -735.089325666489 -0.000000206187 -735.089325690920 -0.000000024431 -735.089325691444 -0.000000000524 -735.089325691502 -0.000000000058 -735.089325691505 -0.000000000003 -735.089325692 16 7.331657161037e+02 -3.166848583981e+03 9.828151039742e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29186618. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48047681e-01 -2.67688106e-01 3.28090513e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 9 8 8 8 7 6 6 6 6 1 1 1 1 1 1 -0.034840980 0.056763412 0.024672057 0.003537044 -0.009793703 -0.072023956 -0.000264853 -0.060738648 0.042048531 0.005406614 0.027000355 -0.003625065 0.071600619 0.004222314 -0.065818727 0.006103145 0.017019920 0.094709087 -0.069478079 -0.013813236 -0.027295284 -0.016534194 -0.002299545 -0.012521861 0.001783371 -0.005461602 0.002480672 0.034085737 0.006899094 0.011642006 0.002015081 -0.018227487 -0.001552095 0.002705882 -0.002185704 0.016464984 -0.003369472 -0.007205443 -0.009100118 -0.003127155 0.002747077 -0.000478959 -0.000457851 0.001316195 0.003417041 0.002301485 0.002637874 -0.001023003 -0.001466394 0.001119126 -0.001995309 0.094709087 0.029287319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -735.120994986173 -735.121271891332 -0.000276905158 -735.121271035313 0.000000856019 -735.121273446607 -0.000002411294 -735.121274120457 -0.000000673850 -735.121288440468 -0.000014320012 -735.121288307997 0.000000132472 -735.121288391066 -0.000000083069 -735.121288456872 -0.000000065806 -735.121288599872 -0.000000143000 -735.121288601455 -0.000000001583 -735.121288601487 -0.000000000033 -735.121288601485 0.000000000003 -735.121288601 13 7.321235723741e+02 -3.138363462553e+03 9.693429250800e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185760. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 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 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 -24.332957 -24.332742 -24.332728 -18.822838 -18.822532 -18.813850 -14.224754 -10.177976 -10.025402 -9.999855 -9.931645 -1.218818 -1.142439 -1.141387 -1.131369 -0.989705 -0.978307 -0.803359 -0.724392 -0.662645 -0.629333 -0.568592 -0.550371 -0.544289 -0.528795 -0.513503 -0.488768 -0.477923 -0.461581 -0.432259 -0.420034 -0.416643 -0.396400 -0.389789 -0.381375 -0.380908 -0.378235 -0.372246 -0.362478 -0.332522 -0.289734 -0.280137 -0.269436 -0.258795 -0.142542 -0.027843 0.003198 0.015289 0.023713 0.042112 0.084919 0.085681 0.103952 0.113544 0.123910 0.133967 0.136096 0.150899 0.186603 0.202760 0.224377 0.231752 0.253372 0.266116 0.290175 0.296668 0.321111 0.333901 0.353345 0.374572 0.392491 0.407435 0.457997 0.477845 0.519504 0.554967 0.578201 0.589299 0.613829 0.662715 0.687515 0.699479 0.730196 0.735480 0.747208 0.763307 0.782941 0.831718 0.840444 0.877541 0.891887 0.923070 0.931880 0.949471 0.969421 1.022732 1.049250 1.070432 1.085483 1.112569 1.115981 1.164547 1.191342 1.252963 1.342789 1.597418 1.672589 1.688387 1.833895 1.853801 2.112517 22.238946 22.458743 22.548165 22.592436 31.242438 41.433283 41.464395 41.519285 52.903605 52.914904 53.013758 37.166717 37.166501 37.166732 29.116725 29.116617 29.117865 22.047967 15.964979 15.957782 15.956823 15.956095 3.293657 3.870329 3.872470 2.518039 2.530198 2.831679 1.724197 2.152357 1.672236 2.706665 2.060524 2.531786 2.554577 1.953219 1.934119 1.945892 1.918852 2.359051 1.727746 2.949275 3.069402 2.429351 3.095176 2.647094 2.599010 1.606103 3.398971 1.380962 2.160605 2.465433 2.401992 2.380201 2.585818 2.820749 2.700678 2.901708 4.024635 2.524756 2.582690 1.542268 1.696347 1.992422 1.708077 1.820094 2.091761 1.829212 1.611161 2.315805 2.238502 2.033151 1.912364 2.405292 1.660970 1.603957 1.774142 2.077542 2.269393 1.913484 1.965690 2.068753 2.316794 1.925730 2.462469 2.536344 2.073440 2.435240 2.426652 2.481782 2.652125 2.334041 2.704633 2.986557 2.860376 2.830453 2.882381 2.716745 2.757958 3.292358 2.899928 2.969964 3.209904 3.006036 3.264911 3.264556 3.008953 2.983887 2.788063 3.343713 2.890271 3.233098 2.959912 3.466610 3.268249 3.275402 4.760588 5.000226 5.345363 6.345088 6.370126 6.443915 57.398819 57.406412 57.397210 57.379604 80.071919 105.850680 105.847760 105.840106 135.437651 135.435685 135.434214 7.321235723741D+02 PT804.900S 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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 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13103 0.86123 1.03167 0.91107 1.26553 1.26836 1.37464 0.41331 0.42380 0.48326 1.13103 0.86122 1.03254 0.90926 1.40445 1.39805 1.10627 0.48805 0.49179 0.32691 1.13103 0.86122 1.03162 0.91136 1.40133 1.17332 1.33338 0.48646 0.36504 0.46190 1.13235 0.85944 0.94673 0.92078 1.28135 0.94959 1.20839 0.48123 0.21665 0.42296 1.13278 0.85880 0.99463 0.93292 1.10749 1.04052 1.13341 0.30035 0.35920 0.32374 1.13276 0.85881 0.99153 0.93527 1.34614 1.04936 0.89062 0.44710 0.36780 0.18922 1.15975 0.83053 0.90978 0.58750 0.99500 0.95058 0.94080 0.15465 0.28294 0.02897 1.17442 0.81396 0.74581 0.57366 0.73627 0.89890 0.93975 0.03149 0.03591 0.15577 1.17438 0.81410 0.74463 0.58105 0.86085 0.74712 0.96899 0.07894 0.02996 0.20640 1.17493 0.81376 0.82561 0.28592 0.88200 0.70046 0.68659 0.08006 0.08030 0.06600 1.17419 0.81438 0.72339 0.71060 0.95367 0.82690 0.94920 0.21785 0.09800 0.20873 0.50560 0.19039 0.50307 0.21167 0.50598 0.24308 0.50641 0.25306 0.50681 0.24260 0.47983 0.14397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F O O O N C C C C H H H H H H -0.163909 -0.149576 -0.156666 -0.419477 -0.183840 -0.208618 0.159504 -0.105959 -0.206422 0.404359 -0.676911 0.304010 0.285254 0.250939 0.240530 0.250587 0.376198 0.00000 -6.54878275e-01 -3.82799496e-01 2.33519872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6645 -0.9730 0.5935 2.0173 -79.1131 -57.2724 -64.2781 -5.9495 -2.2247 3.6652 -12.2252 9.6154 2.6098 -5.9495 -2.2247 3.6652 -30.2031 20.2688 -8.9120 -1.8829 -2.5494 -4.3590 -7.7690 3.7972 2.6957 -2.7939 -1460.8313 -391.3830 -241.9581 -17.6112 16.9306 -23.5327 3.0127 -5.9832 -19.0867 -286.2099 -286.2829 -109.8396 -5.3522 -1.1725 -6.1552 0 -735.1212886 8.245E-9 1.461E-4 -9.0891396,7.1488459,1.9402937,-4.4232951,-1.6540019,2.7249618 C01 [X(C4H6F3N1O3)] -0.6548783 -0.3827995 0.2335199 @ -0.000237077 0.000284442 0.000124692 -0.000008894 -0.000010051 -0.000063831 -0.000001846 0.000179738 -0.000115343 -0.000003976 -0.000246261 -0.000017494 -0.000009769 0.000017581 -0.000049337 -0.000173146 0.000015783 0.000243962 0.000210233 0.000093974 -0.000228687 -0.000286360 -0.000162890 -0.000049414 0.000017463 0.000093054 0.000020062 0.000470617 -0.000473286 0.000047905 -0.000004890 0.000070314 0.000094007 0.000052698 0.000030942 -0.000121640 0.000017782 0.000036208 0.000108062 0.000029374 0.000021786 -0.000029915 -0.000007633 0.000004785 -0.000056196 -0.000020682 0.000025767 0.000031348 -0.000043894 0.000018116 0.000061819 167.04290959999992 AuxInfo=1/0/N:11,8,9,10,1,2,3,7,4,5,6/E:(5,6,7)(10,11)/CRV:10.1,11.1/rA:17FFFOO1O1NCCCCHHHHHH/rB:;;;;;s5s6;s7;s4s8;s1s2s3s9;s8;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000220636 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H6F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.04290959999992 0 1 AuxInfo=1/0/N:11,8,9,10,1,2,3,7,4,5,6/E:(5,6,7)(10,11)/CRV:10.1,11.1/rA:17FFFOO1O1NCCCCHHHHHH/rB:;;;;;s5s6;s7;s4s8;s1s2s3s9;s8;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27577.inp" -scrdir="/scratch/" chk=000220636-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 000220636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 16 16 16 14 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 1 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| 0.000480 0.000161 0.020913 0.006757 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.762296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.7757189626 122 288 122 44 44 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 0 167.04290959999992 AuxInfo=1/0/N:11,8,9,10,1,2,3,7,4,5,6/E:(5,6,7)(10,11)/CRV:10.1,11.1/rA:17FFFOO1O1NCCCCHHHHHH/rB:;;;;;s5s6;s7;s4s8;s1s2s3s9;s8;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.270032 0.000000 2.267743 2.272376 0.000000 2.756358 3.037575 3.701321 0.000000 5.934995 5.131696 5.533544 3.656652 0.000000 5.056136 5.070727 4.623176 3.205340 2.280871 0.000000 4.901263 4.392049 4.443464 2.858636 1.280393 1.285850 0.000000 3.784388 2.903766 3.162097 2.378479 2.411453 2.431261 1.548497 0.000000 2.425488 2.473624 2.455792 1.454746 3.566143 2.770666 2.478780 1.539186 0.000000 1.414165 1.408733 1.416879 2.455563 4.895326 4.231372 3.884749 2.568076 1.543634 0.000000 4.466435 3.324471 2.999364 3.808032 3.211741 3.154790 2.491885 1.539993 2.617741 3.085358 0.000000 4.081398 2.766066 3.762069 2.490555 2.450723 3.247395 2.113547 1.101868 2.168032 2.929136 2.197303 0.000000 2.768894 3.372143 2.572053 2.139450 3.894365 2.403376 2.645947 2.175352 1.108278 2.149002 2.927858 3.072869 0.000000 4.242691 2.764532 2.589665 4.156209 4.127820 4.162257 3.461072 2.181408 2.946195 2.841747 1.101661 2.533071 3.416000 0.000000 4.606213 3.930788 2.907383 4.197834 3.722888 3.005402 2.802272 2.199419 2.859825 3.340313 1.102978 3.118420 2.742488 1.790909 0.000000 5.512183 4.174353 4.075502 4.550105 2.965098 3.472350 2.663735 2.172125 3.542824 4.123801 1.102803 2.530693 3.868833 1.782624 1.795039 0.000000 2.564903 3.540081 3.961274 0.990253 4.490544 3.687966 3.628300 3.253725 2.027311 2.762944 4.594318 3.469498 2.353103 4.910503 4.828465 5.412950 0.000000 C4H6F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.04290959999992 AuxInfo=1/0/N:11,8,9,10,1,2,3,7,4,5,6/E:(5,6,7)(10,11)/CRV:10.1,11.1/rA:17FFFOO1O1NCCCCHHHHHH/rB:;;;;;s5s6;s7;s4s8;s1s2s3s9;s8;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 1.8806908 0.6846063 0.6202332 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= 3081 NPrTT= 16180 LenC2= 2890 LenP2D= 10420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.60D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -734.761184171092 -734.884826783647 -0.123642612555 -735.078811440871 -0.193984657224 -734.429838677514 0.648972763357 -735.040837815830 -0.610999138316 -735.118443686976 -0.077605871146 -735.120810277650 -0.002366590674 -735.121217532296 -0.000407254646 -735.121228897801 -0.000011365505 -735.121233145801 -0.000004247999 -735.121250492259 -0.000017346458 -735.121249679707 0.000000812552 -735.121250623633 -0.000000943926 -735.121250615524 0.000000008109 -735.121250630198 -0.000000014674 -735.121250630740 -0.000000000542 -735.121250630759 -0.000000000019 -735.121250630755 0.000000000004 -735.121250631 18 7.321237667512e+02 -3.138363814515e+03 9.693430781706e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29185960. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29176117. 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= 7503 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= 6.36D-15 1.85D-09 XBig12= 1.22D+02 6.71D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.36D-15 1.85D-09 XBig12= 6.31D+01 2.29D+00. 51 vectors produced by pass 2 Test12= 6.36D-15 1.85D-09 XBig12= 4.10D-01 1.63D-01. 51 vectors produced by pass 3 Test12= 6.36D-15 1.85D-09 XBig12= 3.84D-04 2.20D-03. 39 vectors produced by pass 4 Test12= 6.36D-15 1.85D-09 XBig12= 7.52D-08 2.50D-05. 5 vectors produced by pass 5 Test12= 6.36D-15 1.85D-09 XBig12= 5.98D-12 3.49D-07. 3 vectors produced by pass 6 Test12= 6.36D-15 1.85D-09 XBig12= 2.16D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 251 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.544 -0.645 60.265 5.437 -3.273 60.810 107.241 -2.960 95.366 29.811 -16.719 159.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT413.200S Tue Dec 5 14:57:28 2017 -24.33295 -24.33274 -24.33271 -18.82284 -18.82253 -18.81386 -14.22476 -10.17797 -10.02540 -9.99985 -9.93164 -1.21881 -1.14244 -1.14138 -1.13137 -0.98971 -0.97831 -0.80336 -0.72439 -0.66264 -0.62933 -0.56859 -0.55037 -0.54429 -0.52879 -0.51350 -0.48877 -0.47792 -0.46158 -0.43226 -0.42002 -0.41664 -0.39640 -0.38979 -0.38137 -0.38091 -0.37824 -0.37224 -0.36248 -0.33253 -0.28973 -0.28014 -0.26944 -0.25879 -0.14254 -0.02783 0.00320 0.01529 0.02372 0.04211 0.08492 0.08568 0.10395 0.11355 0.12391 0.13396 0.13609 0.15090 0.18660 0.20276 0.22438 0.23177 0.25337 0.26613 0.29018 0.29668 0.32113 0.33393 0.35336 0.37457 0.39249 0.40744 0.45797 0.47787 0.51952 0.55500 0.57822 0.58929 0.61382 0.66272 0.68750 0.69947 0.73020 0.73550 0.74722 0.76331 0.78294 0.83172 0.84044 0.87753 0.89189 0.92307 0.93188 0.94949 0.96942 1.02274 1.04925 1.07044 1.08551 1.11256 1.11599 1.16455 1.19135 1.25296 1.34280 1.59741 1.67259 1.68840 1.83391 1.85382 2.11253 22.23895 22.45875 22.54817 22.59244 31.24243 41.43328 41.46440 41.51929 52.90361 52.91491 53.01377 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 O O O N C C C C H H H H H H -0.163904 -0.149596 -0.156697 -0.419447 -0.183833 -0.208614 0.159453 -0.105768 -0.206606 0.404467 -0.676957 0.304010 0.285273 0.250904 0.240527 0.250587 0.376199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F F O O O N C C C C -0.163904 -0.149596 -0.156697 -0.043248 -0.183833 -0.208614 0.159453 0.198242 0.078667 0.404467 0.065062 0.00000 6.62052055e-01 3.27551120e-01 2.90313798e-01 6.75444256e+01 -6.45374074e-01 6.02654495e+01 5.43720234e+00 -3.27341374e+00 6.08099067e+01 -13.8256 -0.0008 -0.0006 0.0007 4.7544 8.0487 37.4864 56.5064 72.7440 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 37.3580 56.3393 72.5816 133.1339 193.4154 212.7416 227.0005 256.9557 276.1103 295.0416 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