Gaussian 09 GINC-KIMIK2076 CBGUSER 000223086 EM64L-G09RevD.01 3-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 201.08230959999992 0 1 AuxInfo=1/0/N:14,11,13,8,10,9,12,1,2,3,7,6,4,5/E:(8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:19FFFO1O1NNC3C3C3C3CC3C3HHHHH/rB:;;;;s4s5;;;s6s8;s7s9;s8;s1s2s3s8;s10;s11s13;s11;s13;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19680.inp" -scrdir="/scratch/" chk=000223086.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 000223086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 0 0 2 2 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 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 R19 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 13 13 14 12 12 12 6 6 9 10 18 19 9 11 12 10 13 14 15 14 16 17 1.3468 1.3396 1.3396 1.2171 1.2325 1.4559 1.3687 1.006 1.0255 1.4286 1.3757 1.5241 1.4268 1.4396 1.4224 1.0915 1.3694 1.0895 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 5 10 10 18 9 9 11 6 6 8 7 7 9 8 8 14 1 1 1 2 2 3 10 10 14 11 11 13 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 9 9 18 19 19 11 12 12 8 10 10 9 13 13 14 15 15 2 3 8 3 8 8 14 16 16 13 17 17 123.3851 118.4191 118.1959 121.2527 121.5381 117.2092 121.0522 119.8459 119.1019 119.8507 121.3473 118.8021 122.9611 118.1075 118.9314 120.0051 122.1419 117.853 103.2993 103.2991 114.8582 105.5911 114.2477 114.2479 120.4115 118.9615 120.6271 120.7977 118.5392 120.6631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 18 18 19 19 11 11 12 12 9 9 12 12 9 9 9 11 11 11 6 6 8 8 7 7 9 9 8 8 15 15 10 10 16 16 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 8 10 8 10 9 13 9 13 6 10 6 10 14 15 14 15 1 2 3 1 2 3 7 13 7 13 14 16 14 16 13 17 13 17 11 17 11 17 -0.0032 179.9973 179.9955 -0.0041 179.9752 -0.0337 0.0275 -179.9814 -179.9958 0.0037 0.0031 -179.9974 0.0047 -179.9961 -179.9942 0.005 179.9987 -60.8751 60.8725 -0.0024 119.1239 -119.1286 -0.0215 179.9874 179.9789 -0.0121 -179.979 0.0209 0.0125 -179.9876 -0.0045 179.9938 179.9962 -0.0055 -0.0042 179.9976 179.9959 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4155 LenP2D= 14693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.81D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00481 0.00952 0.01369 0.01470 0.01673 0.01777 0.01938 0.01978 0.02098 0.02102 0.02105 0.02161 0.02275 0.09660 0.09979 0.10958 0.11965 0.15997 0.16001 0.16015 0.16047 0.22101 0.23017 0.23538 0.24977 0.24991 0.25000 0.25154 0.26056 0.28188 0.31034 0.31934 0.34383 0.34759 0.34876 0.37008 0.38755 0.39812 0.41878 0.42978 0.46551 0.48437 0.49276 0.50197 0.51390 0.54524 0.57311 0.63303 0.78480 0.92068 1.05193 RFO step: Lambda=-4.64292229D-05 EMin= 4.80629070D-03 1 2 3 0.00238123 0.00000841 0.00000000 0.00000800 0.00000298 0.00000298 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.70002 2.66507 2.66507 2.42719 2.48242 2.76934 2.59097 1.92321 1.94268 2.72320 2.65454 2.88763 2.73673 2.71179 2.68223 2.06009 2.62530 2.07082 2.06770 2.11075 2.09115 2.08127 2.08909 2.05407 2.14003 2.08131 2.19512 2.00675 2.11300 2.07553 2.09465 2.16119 2.05971 2.06229 2.11050 2.08306 2.08962 1.81332 1.81334 1.93104 1.89982 1.99459 1.99454 2.11450 2.06359 2.10509 2.10313 2.08466 2.09540 -0.00328 3.13814 -3.13817 0.00325 3.14156 -0.00005 0.00004 -3.14157 3.14148 0.00006 -0.00008 -3.14149 -0.00002 3.14158 3.14154 -0.00005 3.14108 -1.10290 1.10188 -0.00048 2.03872 -2.03968 0.00009 -3.14149 3.14150 -0.00007 -3.14154 0.00001 0.00003 3.14158 -0.00002 -3.14159 3.14157 0.00000 0.00001 3.14158 -3.14154 0.00003 0.00038 -0.00027 -0.00029 -0.00027 0.00139 -0.00041 0.00068 0.00011 0.00011 0.00110 0.00005 0.00025 0.00050 0.00058 0.00027 0.00012 0.00023 0.00000 0.00005 0.00163 -0.00019 -0.00144 0.00012 0.00018 -0.00030 0.00017 0.00016 -0.00033 0.00094 -0.00046 -0.00048 -0.00061 0.00043 0.00018 0.00013 0.00014 -0.00027 0.00105 0.00096 -0.00144 0.00088 -0.00065 -0.00052 0.00003 0.00003 -0.00006 -0.00004 -0.00008 0.00012 0.00033 0.00037 -0.00035 -0.00030 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00005 0.00015 0.00004 -0.00005 0.00015 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 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 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 -0.00075 -0.00073 -0.00042 0.00116 -0.00082 0.00106 0.00019 0.00038 0.00238 0.00015 0.00100 0.00187 0.00118 0.00037 0.00014 0.00014 -0.00003 0.00013 0.00472 -0.00133 -0.00333 0.00047 0.00093 -0.00140 0.00082 -0.00048 -0.00034 0.00113 0.00068 -0.00181 -0.00074 0.00013 0.00061 0.00035 0.00111 -0.00146 0.00315 0.00333 -0.00367 0.00228 -0.00197 -0.00217 0.00028 0.00019 -0.00047 -0.00024 -0.00037 0.00060 0.00415 0.00361 -0.00615 -0.00669 0.00012 -0.00014 0.00008 -0.00018 -0.00126 -0.00072 -0.00117 -0.00063 0.00055 0.00021 0.00047 0.00013 -0.00362 -0.00343 -0.00390 -0.00353 -0.00334 -0.00381 0.00069 0.00095 0.00016 0.00042 0.00029 0.00015 0.00005 -0.00010 -0.00008 -0.00022 0.00026 0.00011 -0.00022 -0.00008 -0.00007 0.00007 0.00051 -0.00074 -0.00073 -0.00042 0.00116 -0.00082 0.00106 0.00019 0.00038 0.00238 0.00015 0.00100 0.00187 0.00118 0.00037 0.00014 0.00014 -0.00003 0.00013 0.00470 -0.00134 -0.00335 0.00047 0.00093 -0.00140 0.00082 -0.00048 -0.00034 0.00113 0.00068 -0.00181 -0.00074 0.00013 0.00061 0.00035 0.00111 -0.00146 0.00315 0.00333 -0.00367 0.00228 -0.00197 -0.00217 0.00028 0.00019 -0.00047 -0.00024 -0.00037 0.00060 0.00414 0.00360 -0.00614 -0.00668 0.00012 -0.00014 0.00009 -0.00018 -0.00126 -0.00072 -0.00117 -0.00063 0.00055 0.00021 0.00047 0.00013 -0.00362 -0.00343 -0.00390 -0.00354 -0.00335 -0.00382 0.00069 0.00095 0.00016 0.00042 0.00029 0.00015 0.00005 -0.00010 -0.00008 -0.00022 0.00026 0.00011 -0.00022 -0.00008 -0.00008 0.00007 2.70053 2.66433 2.66434 2.42677 2.48357 2.76853 2.59203 1.92340 1.94306 2.72558 2.65468 2.88863 2.73860 2.71297 2.68260 2.06024 2.62544 2.07078 2.06783 2.11545 2.08981 2.07792 2.08956 2.05500 2.13862 2.08213 2.19464 2.00642 2.11414 2.07622 2.09283 2.16045 2.05984 2.06290 2.11085 2.08417 2.08816 1.81647 1.81667 1.92737 1.90209 1.99262 1.99237 2.11478 2.06378 2.10462 2.10289 2.08429 2.09600 0.00086 -3.14145 3.13887 -0.00343 -3.14150 -0.00019 0.00013 3.14144 3.14022 -0.00065 -0.00125 3.14106 0.00053 -3.14139 -3.14117 0.00009 3.13746 -1.10633 1.09798 -0.00401 2.03538 -2.04349 0.00078 -3.14053 -3.14152 0.00035 -3.14125 0.00015 0.00008 3.14148 -0.00010 3.14138 -3.14136 0.00011 -0.00021 3.14150 3.14157 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001634 0.000457 0.007234 0.002382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.322271e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 13 13 14 12 12 12 6 6 9 10 18 19 9 11 12 10 13 14 15 14 16 17 1.4288 1.4103 1.4103 1.2844 1.3136 1.4655 1.3711 1.0177 1.028 1.4411 1.4047 1.5281 1.4482 1.435 1.4194 1.0902 1.3892 1.0958 1.0942 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0014|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 A26 A27 A28 A29 A30 4 4 5 10 10 18 9 9 11 6 6 8 7 7 9 8 8 14 1 1 1 2 2 3 10 10 14 11 11 13 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 9 9 18 19 19 11 12 12 8 10 10 9 13 13 14 15 15 2 3 8 3 8 8 14 16 16 13 17 17 120.9369 119.814 119.2479 119.6958 117.6898 122.6144 119.2502 125.7713 114.9785 121.0663 118.9194 120.0144 123.8271 118.0125 118.1604 120.9227 119.3508 119.7265 103.8957 103.8969 110.6403 108.8515 114.2815 114.279 121.152 118.2352 120.6128 120.5003 119.4422 120.0575 -DE/DX = 0.0016|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = -0.0014|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 5 5 18 18 19 19 11 11 12 12 9 9 12 12 9 9 9 11 11 11 6 6 8 8 7 7 9 9 8 8 15 15 10 10 16 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 8 10 8 10 9 13 9 13 6 10 6 10 14 15 14 15 1 2 3 1 2 3 7 13 7 13 14 16 14 16 13 17 13 17 11 17 11 -0.188 -180.1981 180.1962 0.1861 -180.0016 -0.0026 0.0025 180.0015 179.9934 0.0036 -0.0045 180.0057 -0.0011 -180.0008 -180.0029 -0.0027 179.9707 -63.1917 63.1331 -0.0273 116.8103 -116.8649 0.005 -179.994 -180.005 -0.004 -179.9971 0.0004 0.0019 179.9995 -0.0011 180.0003 -180.0013 0.0001 0.0006 179.9992 180.0031 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 0 0 201.08230959999992 AuxInfo=1/0/N:14,11,13,8,10,9,12,1,2,3,7,6,4,5/E:(8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:19FFFO1O1NNC3C3C3C3CC3C3HHHHH/rB:;;;;s4s5;;;s6s8;s7s9;s8;s1s2s3s8;s10;s11s13;s11;s13;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.106744 0.000000 2.106739 2.133957 0.000000 3.775046 2.302110 2.302119 0.000000 5.485450 4.137166 4.137205 2.156681 0.000000 4.253837 2.993253 2.993263 1.217127 1.232476 0.000000 6.138134 5.384008 5.383797 4.144602 2.578543 2.930473 0.000000 2.421249 2.407180 2.407180 2.751413 3.600798 2.496224 3.733625 0.000000 3.728805 3.051499 3.051481 2.299514 2.309615 1.455913 2.456507 1.428607 0.000000 4.878985 4.388745 4.388706 3.599142 2.783670 2.513358 1.368732 2.457836 1.426848 0.000000 2.759407 3.448437 3.448467 4.126324 4.749201 3.762421 4.194249 1.375657 2.441475 2.826543 0.000000 1.346760 1.339614 1.339611 2.472455 4.144828 2.912384 5.011201 1.524120 2.555597 3.857430 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2.473498 1.435016 2.438495 4.368776 0.000000 4.037504 4.715230 4.715492 5.077531 5.065348 4.303845 3.685615 2.457042 2.838523 2.460061 1.419377 3.807805 1.389248 0.000000 2.152303 3.617110 3.617775 4.920310 5.823162 4.685673 5.311361 2.159372 3.443789 3.942098 1.090155 2.620678 3.420225 2.176602 0.000000 6.023213 6.216600 6.216536 5.812890 4.890167 4.684398 2.608924 3.942172 3.461347 2.178994 3.436331 5.464144 1.095829 2.163641 4.329995 0.000000 4.603024 5.570761 5.571175 6.148858 6.137019 5.398009 4.560899 3.440069 3.932645 3.451319 2.176843 4.650773 2.156378 1.094178 2.497787 2.495324 0.000000 6.989159 6.508290 6.507792 5.224864 3.505731 3.941209 1.017718 4.575381 3.397987 2.073196 4.777673 5.998437 2.577818 3.963057 5.846364 2.332259 4.658145 0.000000 6.482262 5.568681 5.567918 3.787102 1.773180 2.545923 1.028022 4.097594 2.671087 2.060739 4.816927 5.249722 3.332339 4.512734 5.896272 3.633283 5.461894 1.794544 0.000000 0.9904272 0.6303720 0.4169840 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4119 LenP2D= 14522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.88D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -827.845519594064 -827.968912774407 -0.123393180342 -828.142792106570 -0.173879332163 -827.638384038197 0.504408068373 -828.148907722752 -0.510523684555 -828.191493206938 -0.042585484186 -828.202314716528 -0.010821509590 -828.203767141158 -0.001452424630 -828.203873816630 -0.000106675471 -828.203877201706 -0.000003385076 -828.203948776236 -0.000071574531 -828.203948645144 0.000000131093 -828.203948815169 -0.000000170025 -828.203948915108 -0.000000099939 -828.203948984023 -0.000000068915 -828.203948986764 -0.000000002741 -828.203948986826 -0.000000000062 -828.203948986835 -0.000000000010 -828.203948986825 0.000000000011 -828.203948987 19 8.260267706046e+02 -3.882066714589e+03 1.261935550995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58018777e+00 1.71560465e+00 2.73058499e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 9 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.028207738 0.066136678 -0.000001516 0.014425987 -0.023479491 0.069082530 0.014319502 -0.023440817 -0.069119982 0.071254070 -0.040902884 -0.000067787 -0.073986265 -0.063938128 0.000041085 -0.017310471 0.063024937 0.000026617 -0.004440424 -0.012355783 0.000017553 0.011722569 -0.018720141 -0.000012124 -0.001384188 0.019249224 0.000007288 -0.010231342 -0.003216816 -0.000004502 -0.002879027 0.021248526 0.000007410 -0.032308460 0.006406759 0.000027070 -0.007527148 -0.014291705 0.000001864 0.013228787 0.014215927 -0.000001573 0.003931741 -0.003071917 -0.000002339 -0.004264267 -0.000207235 -0.000001202 -0.001087057 0.000348669 0.000000659 -0.008913298 0.008970779 0.000006100 0.007241552 0.004023417 -0.000007151 0.073986265 0.026629701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.244305141725 -828.244305216201 -0.000000074476 -828.244308095499 -0.000002879298 -828.244306719694 0.000001375805 -828.244308310688 -0.000001590994 -828.244308308117 0.000000002572 -828.244308447850 -0.000000139733 -828.244308450454 -0.000000002603 -828.244308450504 -0.000000000050 -828.244308450569 -0.000000000065 -828.244308450556 0.000000000013 -828.244308451 11 8.247170994845e+02 -3.825120049216e+03 1.234332738536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.302509 -24.300111 -24.300051 -18.803639 -18.803509 -14.219053 -14.048452 -10.161344 -10.013249 -10.001709 -9.981250 -9.954494 -9.952677 -9.946114 -1.188547 -1.115504 -1.111309 -1.107093 -0.957080 -0.893544 -0.825663 -0.764538 -0.737146 -0.670400 -0.643269 -0.592757 -0.583565 -0.542850 -0.521706 -0.516103 -0.501603 -0.491002 -0.482084 -0.476579 -0.461534 -0.451476 -0.421731 -0.389877 -0.389538 -0.387047 -0.380598 -0.372973 -0.360673 -0.352991 -0.343349 -0.340052 -0.323156 -0.280296 -0.271042 -0.266247 -0.243707 -0.226749 -0.145824 -0.084452 -0.059421 0.012628 0.030997 0.038091 0.042455 0.057997 0.076503 0.101687 0.106774 0.124326 0.133580 0.143575 0.161388 0.167283 0.185799 0.209830 0.221278 0.227005 0.232349 0.252404 0.274149 0.278232 0.298640 0.302696 0.324062 0.339159 0.344954 0.346322 0.351263 0.367429 0.367588 0.372287 0.393369 0.403510 0.421957 0.435455 0.459062 0.465548 0.477270 0.496487 0.550879 0.576804 0.582164 0.586172 0.608684 0.629723 0.641923 0.648115 0.677846 0.701165 0.702745 0.760007 0.767992 0.802492 0.815220 0.846551 0.859284 0.886085 0.916312 0.934780 0.944260 0.980786 1.003213 1.010024 1.015404 1.067200 1.086117 1.090151 1.099603 1.132050 1.144423 1.174854 1.203187 1.271579 1.377523 1.383503 1.447237 1.574758 1.741308 1.789543 1.905393 2.199219 22.181147 22.398773 22.517884 22.551025 22.612824 22.636800 22.728668 31.339641 31.461991 41.454939 41.552164 52.909037 52.955498 53.066496 37.166570 37.166468 37.166609 29.116734 29.116104 22.046988 22.045203 15.965871 15.956710 15.954846 15.954294 15.954946 15.954350 15.953953 3.283649 2.538671 3.860336 3.830379 2.770906 1.887011 1.697738 1.812014 1.890508 1.988284 2.164709 1.973409 1.855950 1.753722 2.196570 2.737614 1.950946 2.308533 1.789440 1.671224 1.773918 1.706037 2.024622 3.092987 1.236002 2.537105 1.917290 2.210102 3.066415 2.991696 2.776763 3.478510 1.497953 1.383019 2.471444 2.421430 2.675563 1.616433 2.371592 1.869587 1.778440 2.996135 3.018393 2.350100 1.761208 3.837142 2.023473 1.519257 2.826648 1.775007 2.132148 1.696730 2.031938 2.904436 1.266256 1.113120 1.550190 1.925889 1.349834 2.070580 1.515871 1.689152 1.413077 2.047115 2.393035 2.282808 1.773325 1.586677 2.600071 1.839342 1.604075 1.922897 2.209896 1.674041 2.038562 2.416019 2.281837 1.719918 2.534913 1.971848 2.318717 3.034433 2.281220 1.991597 2.372082 2.385363 2.772203 2.774824 2.415824 2.453658 2.659435 2.905868 2.780304 2.694689 3.251993 2.744620 2.888987 3.333349 2.810919 2.942420 2.855593 2.953521 3.071410 3.463078 2.982985 2.869667 3.004370 3.422926 3.074556 2.923079 2.883663 3.463918 3.029189 3.023042 3.765956 3.364299 3.507465 4.829548 5.405539 6.324182 6.394728 6.476765 57.411627 57.391986 57.406502 57.408892 57.395196 57.396546 57.383162 80.066222 80.071577 105.851678 105.838612 135.442053 135.434211 135.432222 8.247170994845D+02 PT1031.500S Sun Dec 3 22:50:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F O O N N C C C C C C C H H H H H -0.139085 -0.123071 -0.123070 -0.153823 -0.243472 0.042660 -0.670529 0.184919 0.118961 0.380146 -0.403337 0.259528 -0.391203 -0.186531 0.274516 0.239282 0.243094 0.313193 0.377823 0.00000 -14.21905 -14.04845 -10.16134 -10.01325 -10.00171 -9.98125 -9.95449 -9.95268 -9.94611 -1.18855 -1.11550 -1.11131 -1.10709 -0.95708 -0.89354 -0.82566 -0.76454 -0.73715 -0.67040 -0.64327 -0.59276 -0.58357 -0.54285 -0.52171 -0.51610 -0.50160 -0.49100 -0.48208 -0.47658 -0.46153 -0.45148 -0.42173 -0.38988 -0.38954 -0.38705 -0.38060 -0.37297 -0.36067 -0.35299 -0.34335 -0.34005 -0.32316 -0.28030 -0.27104 -0.26625 -0.24371 -0.22675 -0.14582 -0.08445 -0.05942 0.01263 0.03100 0.03809 0.04246 0.05800 0.07650 0.10169 0.10677 0.12433 0.13358 0.14357 0.16139 0.16728 0.18580 0.20983 0.22128 0.22701 0.23235 0.25240 0.27415 0.27823 0.29864 0.30270 0.32406 0.33916 0.34495 0.34632 0.35126 0.36743 0.36759 0.37229 0.39337 0.40351 0.42196 0.43546 0.45906 0.46555 0.47727 0.49649 0.55088 0.57680 0.58216 0.58617 0.60868 0.62972 0.64192 0.64811 0.67785 0.70117 0.70275 0.76001 0.76799 0.80249 0.81522 0.84655 0.85928 0.88609 0.91631 0.93478 0.94426 0.98079 1.00321 1.01002 1.01540 1.06720 1.08612 1.09015 1.09960 1.13205 1.14442 1.17485 1.20319 1.27158 1.37752 1.38350 1.44724 1.57476 1.74131 1.78954 1.90539 2.19922 22.18115 22.39877 22.51788 22.55103 22.61282 22.63680 22.72867 31.33964 31.46199 41.45494 41.55216 52.90904 52.95550 53.06650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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0.36307 0.41171 1.15964 0.83050 0.89004 0.65202 0.94481 0.98871 0.98148 0.03779 0.17981 0.31300 1.15909 0.83126 0.82171 0.76998 0.95964 1.02683 1.15661 0.18014 0.24766 0.50921 1.17430 0.81399 0.75489 0.42924 0.86075 0.93340 0.81891 -0.14098 -0.07059 0.22785 1.17427 0.81395 0.75035 0.40510 0.91306 0.77319 0.90567 -0.10400 -0.03339 0.22699 1.17442 0.81400 0.77073 0.32119 0.87594 0.91807 0.76586 -0.11933 -0.06405 0.17670 1.17434 0.81408 0.75067 0.58178 0.94488 0.91855 0.76308 0.09675 0.07907 0.23503 1.17489 0.81373 0.81204 0.35664 0.88574 0.68884 0.70106 0.10483 0.09265 0.07725 1.17434 0.81412 0.75144 0.54775 0.94580 0.89335 0.79053 0.16802 0.04808 0.24966 1.17442 0.81410 0.75988 0.52781 0.91874 0.95514 0.73072 -0.02239 0.12072 0.22419 0.50989 0.20560 0.51295 0.25087 0.51352 0.24094 0.49311 0.18905 0.46298 0.15973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F O O N N C C C C C C C H H H H H -0.175045 -0.144447 -0.144336 -0.174876 -0.269913 0.022205 -0.662132 0.198229 0.174796 0.366455 -0.358228 0.292336 -0.383083 -0.203327 0.284508 0.236182 0.245541 0.317845 0.377292 0.00000 -2.65665197e+00 1.88267077e+00 5.30464573e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7525 4.7853 0.0135 8.2762 -68.7535 -81.0884 -81.5193 -1.1935 -0.0156 -0.0239 8.3669 -3.9680 -4.3989 -1.1935 -0.0156 -0.0239 -76.6640 52.8442 -0.0121 -4.2942 1.0815 0.0855 8.6328 -6.2475 0.0873 0.0088 -1375.4868 -1152.1124 -152.1903 -31.4993 0.2118 -55.8873 -0.4687 0.5521 -0.3198 -450.2560 -324.1509 -223.7242 -0.1140 0.1161 -2.7227 0 -828.2443085 6.481E-9 6.419E-4 6.2205886,-2.9500988,-3.2704898,-0.8873395,-0.0116212,-0.0177732 C01 [X(C7H5F3N2O2)] -2.656652 1.8826708 0.0053046 @ -0.000586122 0.000834739 0.000003553 -0.000696141 0.000114471 0.000003275 -0.000622444 0.000219678 -0.000007140 -0.000005577 0.000804413 0.000339248 -0.001854583 0.000049058 0.000299983 0.001742620 -0.000461363 -0.000816590 0.000136576 -0.000437858 0.000030667 0.000087472 0.001293996 0.000038680 0.000050937 -0.001951126 0.000180550 -0.000092596 0.000603763 0.000030678 0.000425276 -0.000349834 -0.000005840 0.002109052 -0.001394985 -0.000052220 -0.000138087 0.000312075 -0.000015428 -0.000194754 0.000358524 0.000003312 -0.000047996 0.000231052 -0.000007499 0.000010876 0.000038926 0.000002593 0.000078817 0.000069210 0.000002271 -0.000182085 -0.000172347 -0.000000755 -0.000221240 -0.000162392 -0.000029339 201.08230959999992 AuxInfo=1/0/N:14,11,13,8,10,9,12,1,2,3,7,6,4,5/E:(8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:19FFFO1O1NNC3C3C3C3CC3C3HHHHH/rB:;;;;s4s5;;;s6s8;s7s9;s8;s1s2s3s8;s10;s11s13;s11;s13;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000223086 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H5F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.08230959999992 0 1 AuxInfo=1/0/N:14,11,13,8,10,9,12,1,2,3,7,6,4,5/E:(8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:19FFFO1O1NNC3C3C3C3CC3C3HHHHH/rB:;;;;s4s5;;;s6s8;s7s9;s8;s1s2s3s8;s10;s11s13;s11;s13;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20167.inp" -scrdir="/scratch/" chk=000223086-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 000223086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 0 0 2 2 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 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| 0.002131 0.000644 0.008095 0.002602 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.902720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.8259613715 150 356 150 52 52 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.08230959999992 AuxInfo=1/0/N:14,11,13,8,10,9,12,1,2,3,7,6,4,5/E:(8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:19FFFO1O1NNC3C3C3C3CC3C3HHHHH/rB:;;;;s4s5;;;s6s8;s7s9;s8;s1s2s3s8;s10;s11s13;s11;s13;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.235667 0.000000 2.235685 2.294163 0.000000 4.130809 2.623131 2.618552 0.000000 5.793128 4.502740 4.499724 2.260570 0.000000 4.486616 3.271605 3.270595 1.284414 1.313637 0.000000 6.213123 5.593681 5.593099 4.207596 2.558892 2.923689 0.000000 2.432211 2.469070 2.469036 2.850221 3.714123 2.530569 3.780913 0.000000 3.813377 3.220031 3.219562 2.380970 2.398839 1.465474 2.487558 1.441053 0.000000 4.918700 4.560421 4.560048 3.679500 2.810259 2.509495 1.371083 2.502364 1.448217 0.000000 2.625674 3.470883 3.471255 4.252378 4.854018 3.803988 4.221597 1.404720 2.455217 2.851997 0.000000 1.428789 1.410296 1.410296 2.715254 4.403566 3.090554 5.126242 1.528068 2.643109 3.946497 2.474081 0.000000 4.970721 5.146032 5.145986 4.853393 4.243759 3.811038 2.405680 2.846352 2.473498 1.435016 2.438494 4.368775 0.000000 4.037504 4.715230 4.715492 5.077531 5.065348 4.303845 3.685614 2.457042 2.838523 2.460060 1.419377 3.807806 1.389248 0.000000 2.152304 3.617110 3.617775 4.920311 5.823162 4.685674 5.311361 2.159373 3.443789 3.942098 1.090155 2.620678 3.420225 2.176602 0.000000 6.023213 6.216600 6.216535 5.812889 4.890167 4.684398 2.608924 3.942171 3.461348 2.178994 3.436331 5.464143 1.095828 2.163640 4.329994 0.000000 4.603024 5.570760 5.571175 6.148858 6.137019 5.398009 4.560899 3.440068 3.932646 3.451319 2.176843 4.650773 2.156377 1.094178 2.497786 2.495324 0.000000 6.989159 6.508290 6.507793 5.224864 3.505731 3.941209 1.017719 4.575381 3.397987 2.073197 4.777673 5.998437 2.577819 3.963057 5.846364 2.332260 4.658146 0.000000 6.482262 5.568680 5.567918 3.787102 1.773180 2.545923 1.028022 4.097593 2.671087 2.060739 4.816927 5.249721 3.332339 4.512734 5.896272 3.633283 5.461894 1.794543 0.000000 C7H5F3N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.08230959999992 AuxInfo=1/0/N:14,11,13,8,10,9,12,1,2,3,7,6,4,5/E:(8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:19FFFO1O1NNC3C3C3C3CC3C3HHHHH/rB:;;;;s4s5;;;s6s8;s7s9;s8;s1s2s3s8;s10;s11s13;s11;s13;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.9904273 0.6303721 0.4169840 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= 4465 NPrTT= 23745 LenC2= 4119 LenP2D= 14522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.88D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -827.849454450287 -827.974413367525 -0.124958917238 -828.182659872256 -0.208246504731 -827.724286149587 0.458373722669 -828.198713412903 -0.474427263315 -828.241221918719 -0.042508505816 -828.243769558100 -0.002547639381 -828.244172786025 -0.000403227925 -828.244199327451 -0.000026541426 -828.244197508761 0.000001818690 -828.244201537590 -0.000004028829 -828.244388163402 -0.000186625813 -828.244388356286 -0.000000192884 -828.244388297246 0.000000059040 -828.244388477348 -0.000000180102 -828.244388534027 -0.000000056679 -828.244388543036 -0.000000009009 -828.244388543511 -0.000000000474 -828.244388543565 -0.000000000054 -828.244388543564 0.000000000001 -828.244388544 20 8.247167559339e+02 -3.825119894270e+03 1.234332788421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860769. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.49D-15 1.67D-09 XBig12= 5.50D+02 1.50D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.49D-15 1.67D-09 XBig12= 6.48D+02 7.60D+00. 57 vectors produced by pass 2 Test12= 8.49D-15 1.67D-09 XBig12= 1.46D+00 1.38D-01. 57 vectors produced by pass 3 Test12= 8.49D-15 1.67D-09 XBig12= 9.61D-04 3.90D-03. 53 vectors produced by pass 4 Test12= 8.49D-15 1.67D-09 XBig12= 2.68D-07 8.65D-05. 14 vectors produced by pass 5 Test12= 8.49D-15 1.67D-09 XBig12= 3.59D-11 1.24D-06. 3 vectors produced by pass 6 Test12= 8.49D-15 1.67D-09 XBig12= 9.16D-15 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 298 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.831 -4.028 133.314 -0.014 -0.002 46.129 351.351 -25.652 316.329 -0.071 0.025 72.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT722.900S Sun Dec 3 22:54:43 2017 -24.30250 -24.30011 -24.30005 -18.80365 -18.80356 -14.21907 -14.04845 -10.16134 -10.01325 -10.00172 -9.98124 -9.95449 -9.95267 -9.94610 -1.18854 -1.11552 -1.11130 -1.10709 -0.95709 -0.89354 -0.82566 -0.76454 -0.73715 -0.67040 -0.64327 -0.59275 -0.58357 -0.54285 -0.52170 -0.51610 -0.50160 -0.49100 -0.48208 -0.47659 -0.46154 -0.45148 -0.42173 -0.38987 -0.38953 -0.38704 -0.38059 -0.37297 -0.36067 -0.35298 -0.34335 -0.34005 -0.32315 -0.28029 -0.27106 -0.26626 -0.24374 -0.22674 -0.14583 -0.08445 -0.05941 0.01263 0.03101 0.03809 0.04246 0.05800 0.07651 0.10169 0.10678 0.12433 0.13358 0.14357 0.16139 0.16725 0.18583 0.20985 0.22129 0.22701 0.23250 0.25244 0.27422 0.27829 0.29860 0.30268 0.32406 0.33916 0.34497 0.34636 0.35122 0.36741 0.36754 0.37232 0.39337 0.40352 0.42190 0.43548 0.45906 0.46550 0.47719 0.49648 0.55085 0.57676 0.58213 0.58619 0.60858 0.62972 0.64190 0.64811 0.67782 0.70116 0.70273 0.76003 0.76800 0.80249 0.81524 0.84658 0.85928 0.88606 0.91631 0.93476 0.94426 0.98085 1.00321 1.01003 1.01548 1.06730 1.08618 1.09015 1.09966 1.13207 1.14442 1.17490 1.20321 1.27158 1.37751 1.38352 1.44719 1.57477 1.74121 1.78956 1.90538 2.19922 22.18115 22.39878 22.51789 22.55103 22.61283 22.63681 22.72868 31.33962 31.46199 41.45491 41.55213 52.90904 52.95551 53.06650 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F O O N N C C C C C C C H H H H H -0.175098 -0.144449 -0.144338 -0.174722 -0.269902 0.022109 -0.662085 0.198302 0.174914 0.366324 -0.358251 0.292298 -0.383095 -0.203359 0.284510 0.236165 0.245543 0.317839 0.377296 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F O O N N C C C C C C C -0.175098 -0.144449 -0.144338 -0.174722 -0.269902 0.022109 0.033051 0.198302 0.174914 0.366324 -0.073742 0.292298 -0.146930 0.042184 0.00000 -2.36832184e+00 2.23460005e+00 2.15872092e-03 1.33831158e+02 -4.02820609e+00 1.33313900e+02 -1.36109964e-02 -2.48108110e-03 4.61289426e+01 -43.2173 -12.2492 -4.7775 -0.0006 0.0005 0.0008 10.5911 79.0120 117.6510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -43.1343 79.0082 117.6436 175.9235 196.1025 232.7826 255.7305 313.0512 322.6211 346.3997 387.5057 413.0767 456.2602 484.5264 493.8081 511.6725 539.4273 569.1365 616.4990 627.8401 658.5660 715.2688 715.4001 764.3386 796.6045 802.1756 886.0413 901.5850 976.2929 986.0810 1020.6300 1022.3979 1070.6878 1119.3519 1137.1798 1171.9148 1202.0997 1275.3778 1341.5185 1363.9236 1407.7236 1444.0480 1499.7746 1561.6144 1578.7597 1630.3677 3137.0639 3167.3558 3208.3620 3382.8686 3635.3686 11.6968 7.7461 9.9091 6.2468 14.0428 4.9810 14.1428 9.7912 8.0762 11.7286 4.2985 8.7846 6.2153 11.5337 5.1692 1.1670 4.7665 6.9126 5.1425 13.1594 4.9995 9.5801 4.3595 1.2531 9.2187 1.3973 7.4191 1.3921 7.1265 1.3430 11.8276 2.5549 4.3203 3.5692 2.4150 3.2610 1.3404 2.0630 3.9571 3.8654 4.4948 2.8823 3.4977 1.5513 3.7345 6.1071 1.0889 1.0959 1.0941 1.0556 1.0947 0.0128 0.0285 0.0808 0.1139 0.3182 0.1590 0.5449 0.5654 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