Gaussian 09 GINC-KIMIK2034 CBGUSER 000182906 EM64L-G09RevD.01 16-Oct-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 197.09360959999992 0 1 AuxInfo=1/0/N:14,11,12,8,9,7,13,10,1,2,3,6,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFO1NNC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s7;s1s2s3s5;s8;s9;s4s5s6;s11s12;s8;s9;s11;s12;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18633.inp" -scrdir="/scratch/" chk=000182906.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 1 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 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 R20 R21 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 14 10 10 10 13 7 10 13 13 20 21 8 9 11 15 12 16 14 17 14 18 19 1.3409 1.3361 1.3455 1.2142 1.4608 1.4476 1.4504 1.3924 1.0045 1.0129 1.4037 1.4024 1.397 1.0886 1.3973 1.0921 1.3992 1.0898 1.3987 1.0901 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 7 7 10 13 13 20 5 5 8 7 7 11 7 7 12 1 1 1 2 2 3 8 8 14 9 9 14 4 4 5 11 11 12 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 13 13 20 21 21 8 9 9 11 15 15 12 16 16 2 3 5 3 5 5 14 17 17 14 18 18 5 6 6 12 19 19 117.7702 117.8546 124.0216 124.5995 117.4104 116.0443 118.6672 119.8013 121.5282 118.7073 121.0501 120.2422 118.7759 120.415 120.7864 104.8588 104.1847 114.0957 104.5352 114.5463 113.5081 120.4434 119.5866 119.9695 120.4055 119.5382 120.0563 120.4909 122.2943 117.2146 120.1346 119.9197 119.9453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 10 10 13 13 7 7 7 13 13 13 7 7 10 10 20 20 21 21 5 5 9 9 5 5 8 8 7 7 15 15 7 7 16 16 8 8 17 17 9 9 18 18 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 8 9 8 9 1 2 3 1 2 3 4 6 4 6 4 5 4 5 11 15 11 15 12 16 12 16 14 17 14 17 14 18 14 18 12 19 12 19 11 19 11 19 -63.4506 117.1946 123.0978 -56.2571 -136.1102 -15.2411 104.7283 36.9024 157.7714 -82.2591 22.1329 -158.0263 -150.8742 28.9667 -166.7462 13.416 -3.2905 176.8717 179.9194 -0.3313 -0.7373 179.0119 179.6346 1.3543 0.2987 -177.9816 0.5288 -179.7144 -179.2225 0.5342 0.3536 -179.6312 178.6273 -1.3575 0.1061 179.8818 -179.6498 0.126 -0.5567 179.6676 179.428 -0.3477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4512 LenP2D= 15741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.95D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00569 0.01061 0.01155 0.01761 0.01776 0.01823 0.02066 0.02086 0.02094 0.02103 0.02110 0.02115 0.02116 0.02122 0.05304 0.09829 0.11149 0.15591 0.15820 0.15991 0.15999 0.16000 0.16010 0.16078 0.19178 0.21872 0.22016 0.22648 0.23779 0.24475 0.24951 0.25211 0.25304 0.27691 0.32516 0.34570 0.34810 0.34862 0.34945 0.35124 0.36553 0.36767 0.41437 0.41807 0.44496 0.45365 0.45550 0.45815 0.45821 0.46078 0.46831 0.47457 0.53213 0.55732 0.57204 0.89644 RFO step: Lambda=-2.99181795D-07. 1 2 3 0.00259964 0.00000312 0.00000000 0.00000496 0.00000429 0.00000429 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.71103 2.63683 2.74251 2.37210 2.76643 2.65246 2.75846 2.60307 1.92546 1.92285 2.66624 2.66573 2.66921 2.06915 2.66817 2.06774 2.67227 2.06948 2.67267 2.06939 2.07012 2.08496 2.04937 2.13918 2.16173 2.02870 2.08918 2.08105 2.08626 2.11574 2.08142 2.09139 2.11037 2.08038 2.09123 2.11148 1.86278 1.79521 1.99410 1.85360 1.96721 1.97656 2.09567 2.09009 2.09742 2.09720 2.08948 2.09650 2.09698 2.16644 2.01974 2.09590 2.09351 2.09376 -1.46292 1.69572 1.82387 -1.30068 -1.97824 0.15216 2.25706 1.01037 3.14077 -1.03752 0.16404 -2.97089 -2.82751 0.32074 -2.98551 0.14913 0.06468 -3.08387 -3.13564 0.00533 -0.01139 3.12958 3.12961 0.00330 0.00541 -3.12090 0.00869 -3.13752 -3.13227 0.00470 0.00327 -3.13587 3.12940 -0.00975 -0.00019 3.13681 -3.13715 -0.00014 -0.00585 3.14033 3.13328 -0.00372 0.00007 -0.00003 0.00008 -0.00011 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00014 0.00003 -0.00017 -0.00005 0.00006 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00011 0.00010 -0.00021 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00006 0.00000 0.00002 -0.00005 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00009 0.00046 -0.00025 -0.00002 -0.00030 0.00022 -0.00005 0.00003 -0.00001 0.00000 -0.00008 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00071 -0.00024 -0.00036 -0.00022 0.00032 -0.00004 0.00008 -0.00014 0.00006 -0.00005 0.00005 0.00000 0.00001 -0.00010 0.00009 0.00037 -0.00031 -0.00016 -0.00006 0.00004 0.00011 -0.00002 0.00005 -0.00003 -0.00005 0.00005 0.00000 0.00006 0.00048 -0.00054 0.00005 -0.00003 -0.00001 0.00075 0.00120 -0.00044 0.00001 -0.00314 -0.00273 -0.00270 -0.00191 -0.00149 -0.00146 0.00182 0.00177 0.00053 0.00048 0.00001 0.00006 0.00064 0.00069 0.00033 0.00040 -0.00013 -0.00006 -0.00033 -0.00016 0.00013 0.00030 0.00008 0.00004 0.00001 -0.00003 -0.00007 0.00007 -0.00025 -0.00011 -0.00003 -0.00006 0.00001 -0.00002 0.00002 0.00006 -0.00011 -0.00008 0.00020 0.00005 -0.00021 -0.00004 -0.00003 0.00012 0.00014 0.00005 0.00002 0.00000 -0.00002 0.00007 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00014 0.00003 0.00004 -0.00012 0.00017 -0.00009 -0.00011 0.00016 -0.00005 0.00003 -0.00007 0.00003 0.00004 0.00001 -0.00004 -0.00009 -0.00009 0.00016 0.00007 -0.00009 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00015 -0.00009 -0.00006 0.00002 -0.00001 -0.00001 -0.00346 -0.00379 -0.00297 -0.00330 0.00003 -0.00003 0.00001 -0.00049 -0.00055 -0.00051 -0.00129 -0.00122 -0.00076 -0.00070 0.00041 0.00035 -0.00002 -0.00008 -0.00007 -0.00015 0.00026 0.00019 0.00024 0.00005 -0.00009 -0.00029 -0.00023 -0.00013 -0.00015 -0.00006 -0.00011 -0.00015 0.00008 0.00004 0.00003 0.00012 -0.00007 0.00003 0.00015 0.00005 0.00019 0.00009 0.00016 -0.00003 0.00024 -0.00029 -0.00005 -0.00018 0.00036 0.00000 0.00005 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00059 -0.00019 -0.00031 -0.00034 0.00049 -0.00014 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00005 -0.00009 0.00005 0.00029 -0.00040 0.00001 0.00001 -0.00004 0.00013 -0.00003 0.00007 -0.00003 -0.00008 0.00008 -0.00001 0.00021 0.00040 -0.00061 0.00006 -0.00004 -0.00002 -0.00273 -0.00261 -0.00340 -0.00328 -0.00312 -0.00277 -0.00270 -0.00240 -0.00204 -0.00197 0.00054 0.00055 -0.00024 -0.00022 0.00043 0.00041 0.00062 0.00061 0.00025 0.00025 0.00013 0.00013 -0.00009 -0.00011 0.00003 0.00001 -0.00015 -0.00009 -0.00015 -0.00009 -0.00018 -0.00009 -0.00016 -0.00007 0.00000 0.00006 -0.00006 0.00001 0.00017 0.00010 0.00007 0.00001 2.71119 2.63679 2.74276 2.37181 2.76638 2.65228 2.75882 2.60307 1.92551 1.92284 2.66623 2.66571 2.66926 2.06916 2.66817 2.06776 2.67229 2.06949 2.67269 2.06939 2.07013 2.08555 2.04918 2.13887 2.16139 2.02919 2.08904 2.08103 2.08627 2.11576 2.08141 2.09138 2.11040 2.08043 2.09113 2.11153 1.86307 1.79480 1.99411 1.85361 1.96717 1.97669 2.09564 2.09015 2.09738 2.09713 2.08957 2.09649 2.09719 2.16684 2.01913 2.09596 2.09347 2.09374 -1.46564 1.69312 1.82047 -1.30396 -1.98136 0.14939 2.25436 1.00797 3.13873 -1.03949 0.16459 -2.97033 -2.82775 0.32052 -2.98508 0.14954 0.06530 -3.08327 -3.13538 0.00558 -0.01126 3.12971 3.12952 0.00319 0.00544 -3.12088 0.00854 -3.13761 -3.13242 0.00461 0.00309 -3.13596 3.12923 -0.00982 -0.00019 3.13687 -3.13721 -0.00014 -0.00569 3.14043 3.13335 -0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000042 0.009058 0.002600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.681721e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 14 10 10 10 13 7 10 13 13 20 21 8 9 11 15 12 16 14 17 14 18 19 1.4346 1.3953 1.4513 1.2553 1.4639 1.4036 1.4597 1.3775 1.0189 1.0175 1.4109 1.4106 1.4125 1.0949 1.4119 1.0942 1.4141 1.0951 1.4143 1.0951 1.0955 -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|-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 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 A31 A32 A33 7 7 10 13 13 20 5 5 8 7 7 11 7 7 12 1 1 1 2 2 3 8 8 14 9 9 14 4 4 5 11 11 12 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 13 13 20 21 21 8 9 9 11 15 15 12 16 16 2 3 5 3 5 5 14 17 17 14 18 18 5 6 6 12 19 19 119.4593 117.4202 122.5659 123.8578 116.2358 119.7011 119.2356 119.5339 121.2231 119.2567 119.8281 120.9152 119.1969 119.8184 120.9788 106.7295 102.8577 114.2537 106.2036 112.713 113.2485 120.073 119.7532 120.1733 120.1609 119.7186 120.1204 120.1483 124.1281 115.7225 120.0861 119.9495 119.9638 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 D36 D37 D38 D39 D40 D41 10 10 13 13 7 7 7 13 13 13 7 7 10 10 20 20 21 21 5 5 9 9 5 5 8 8 7 7 15 15 7 7 16 16 8 8 17 17 9 9 18 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 8 9 8 9 1 2 3 1 2 3 4 6 4 6 4 5 4 5 11 15 11 15 12 16 12 16 14 17 14 17 14 18 14 18 12 19 12 19 11 19 11 -83.8189 97.1577 104.4998 -74.5235 -113.3448 8.7181 129.3198 57.89 179.9529 -59.4454 9.3991 -170.2193 -162.0044 18.3773 -171.0571 8.5442 3.7059 -176.6928 -179.6588 0.3054 -0.6525 179.3117 179.3134 0.1892 0.31 -178.8142 0.4978 -179.7668 -179.466 0.2693 0.1875 -179.6723 179.3012 -0.5586 -0.0111 179.726 -179.7454 -0.0083 -0.3354 179.9275 179.5238 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.09360959999992 AuxInfo=1/0/N:14,11,12,8,9,7,13,10,1,2,3,6,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFO1NNC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s7;s1s2s3s5;s8;s9;s4s5s6;s11s12;s8;s9;s11;s12;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.121820 0.000000 2.119619 2.120878 0.000000 3.921593 4.555510 4.389262 0.000000 2.340629 2.342606 2.336653 2.316227 0.000000 2.958575 4.273863 3.190229 2.284616 2.426826 0.000000 3.550895 2.704921 3.332583 2.795764 1.460826 3.720062 0.000000 4.385076 3.043892 3.501604 3.972502 2.464135 4.611068 1.403742 0.000000 4.320292 3.614010 4.599842 2.844428 2.477305 4.448007 1.402390 2.448676 0.000000 1.340906 1.336121 1.345547 3.605701 1.447605 2.960803 2.490013 3.104225 3.545153 0.000000 5.649653 4.108677 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13095 0.86126 1.03009 0.89048 1.22383 1.33646 1.38748 0.35691 0.44477 0.46234 1.13096 0.86125 1.03105 0.89223 1.34769 1.24490 1.35369 0.42944 0.37862 0.44516 1.13095 0.86127 1.02780 0.89497 1.36815 1.34751 1.23360 0.46388 0.44748 0.37184 1.13244 0.85925 0.97196 0.83449 1.20713 1.13908 1.07138 0.36706 0.38469 0.24922 1.15909 0.83112 0.80404 0.75515 0.94576 1.11180 1.05188 0.16289 0.34820 0.24634 1.15908 0.83134 0.82327 0.72435 0.99897 1.13615 1.02218 0.23700 0.46031 0.23810 1.17437 0.81406 0.76103 0.33323 0.77196 0.85386 0.95023 -0.15860 0.15093 -0.11800 1.17436 0.81403 0.75502 0.52709 0.93231 0.78765 0.91156 0.07780 0.22337 0.15961 1.17438 0.81402 0.75842 0.52773 0.93385 0.76870 0.92019 0.04427 0.21088 0.16116 1.17459 0.81417 0.82573 0.15226 0.77638 0.79443 0.80644 0.09725 0.10917 0.10753 1.17438 0.81414 0.75665 0.50970 0.92161 0.78371 0.91690 0.00103 0.21681 0.11240 1.17438 0.81413 0.75690 0.51628 0.92491 0.78131 0.91647 0.00862 0.22321 0.10242 1.17447 0.81440 0.79527 0.11605 0.85269 0.80177 0.84867 0.07957 0.14343 0.10300 1.17439 0.81415 0.75702 0.52230 0.94732 0.77637 0.89503 0.14776 0.20052 0.00494 0.51622 0.22932 0.51067 0.21731 0.51805 0.24817 0.51769 0.24704 0.51845 0.24584 0.49611 0.16924 0.48951 0.16320 0.2257 1.4916 -0.8206 1.7174 -63.8300 -80.4341 -81.9146 8.4778 2.6601 -5.5303 11.5629 -5.0412 -6.5217 8.4778 2.6601 -5.5303 3.7075 8.3254 0.0089 19.6329 28.1195 14.0529 -9.0687 -3.6862 6.2450 12.3219 -1765.7208 -405.7386 -752.7145 80.2424 48.8610 -5.1318 -86.5429 21.9468 -124.5510 -382.9946 -424.2519 -189.1860 -25.5265 19.3048 -0.8489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.09360959999992 AuxInfo=1/0/N:14,11,12,8,9,7,13,10,1,2,3,6,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFO1NNC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s7;s1s2s3s5;s8;s9;s4s5s6;s11s12;s8;s9;s11;s12;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271028 0.000000 2.256313 2.276703 0.000000 4.094140 4.672319 4.272392 0.000000 2.383821 2.330150 2.384214 2.355199 0.000000 3.080382 4.212666 2.793522 2.326659 2.402830 0.000000 3.466514 2.669495 3.581555 2.779407 1.463931 3.724149 0.000000 4.532678 3.135664 4.039541 3.690574 2.480190 4.577743 1.410913 0.000000 3.944759 3.481922 4.705322 3.132078 2.483731 4.515956 1.410642 2.458457 0.000000 1.434616 1.395349 1.451276 3.621859 1.403620 2.840167 2.476766 3.281763 3.390283 0.000000 5.717695 4.184879 5.407111 4.658413 3.772257 5.895680 2.435928 1.412487 2.832619 4.562490 0.000000 5.266673 4.452281 5.920080 4.226325 3.773502 5.845477 2.434472 2.830906 1.411935 4.641866 2.450548 0.000000 3.038833 3.712088 3.041926 1.255259 1.459714 1.377485 2.498403 3.460571 3.217762 2.511298 4.683485 4.504590 0.000000 6.024089 4.743998 6.212571 4.880717 4.274563 6.431469 2.810675 2.448802 2.449588 5.118841 1.414106 1.414316 5.107990 0.000000 4.684916 3.199335 3.644268 4.017958 2.690548 4.469707 2.174035 1.094948 3.444973 3.289540 2.187058 3.925738 3.595631 3.446889 0.000000 3.630095 3.783566 4.855390 3.062744 2.695952 4.354881 2.173070 3.444208 1.094202 3.481019 3.926662 2.186611 3.169314 3.447143 4.338952 0.000000 6.604336 4.888940 6.023286 5.530864 4.652402 6.678739 3.429057 2.174787 3.927739 5.359252 1.095121 3.443671 5.541367 2.180759 2.518537 5.021763 0.000000 5.902866 5.293604 6.827090 4.875001 4.654728 6.599897 3.427563 3.925959 2.173878 5.480272 3.443226 1.095074 5.271287 2.180341 5.020765 2.518066 4.349273 0.000000 7.073141 5.725443 7.274625 5.862730 5.370017 7.507177 3.906134 3.440640 3.441156 6.189031 2.178637 2.178979 6.172980 1.095459 4.353206 4.353247 2.511428 2.510977 0.000000 2.782849 3.900461 2.075471 3.248388 2.625687 1.018911 4.060804 4.808002 4.992035 2.559410 6.195003 6.336927 2.121215 6.847949 4.545959 4.882588 6.919179 7.144036 7.938724 0.000000 3.938134 5.221868 3.748128 2.535492 3.318834 1.017527 4.530860 5.380828 5.198360 3.844710 6.641753 6.492015 2.042560 7.120939 5.286837 4.950595 7.416874 7.177291 8.169891 1.760945 0.000000 1.1060979 0.5139832 0.4326961 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4499 LenP2D= 15689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.67D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -792.086115667327 -791.833026960589 0.253088706737 -792.297386477099 -0.464359516509 -792.354146167236 -0.056759690137 -792.412022165063 -0.057875997827 -792.418481991761 -0.006459826698 -792.419160408462 -0.000678416701 -792.419210140772 -0.000049732310 -792.419217070564 -0.000006929792 -792.419179520000 0.000037550564 -792.419179583596 -0.000000063596 -792.419179635749 -0.000000052153 -792.419179670180 -0.000000034431 -792.419179681592 -0.000000011411 -792.419179682008 -0.000000000416 -792.419179682012 -0.000000000004 -792.419179682017 -0.000000000005 -792.419179682 17 7.897791377906e+02 -3.746380718790e+03 1.222839961405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.88119337e-02 5.86852374e-01 -3.22868089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.053062592 -0.025087717 0.040086874 -0.048937529 -0.040133624 -0.018252268 0.026831722 0.051021622 -0.054507946 -0.030773629 0.014870499 0.053139467 0.002695742 -0.011296613 -0.008056850 -0.009112842 -0.002131340 -0.002495323 0.013649142 0.000030033 0.000287835 0.003564276 0.001336809 -0.001779965 0.005506741 -0.002872872 0.006752746 -0.029438220 0.028137335 0.039782811 -0.006159552 0.002598528 -0.009527163 -0.005260204 -0.003114061 0.008486613 0.036396321 -0.009352087 -0.042275971 -0.010504098 -0.000354604 -0.000387122 0.003511037 0.001402591 -0.002608372 0.000524315 -0.000608000 -0.001305263 -0.001948821 0.001137458 -0.003135057 -0.001825557 -0.001259906 0.002738863 -0.004450246 -0.000057040 -0.000156490 0.003438762 -0.003763957 -0.014153476 -0.000769952 -0.000503057 0.007366057 0.054507946 0.020857288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -792.443124965585 -792.443277913889 -0.000152948304 -792.443277500694 0.000000413195 -792.443278665999 -0.000001165305 -792.443393438626 -0.000114772628 -792.443393568655 -0.000000130029 -792.443393558628 0.000000010027 -792.443393635488 -0.000000076860 -792.443393642102 -0.000000006613 -792.443393642459 -0.000000000357 -792.443393642499 -0.000000000040 -792.443393642490 0.000000000009 -792.443393642 12 7.888767026426e+02 -3.722180430534e+03 1.211387233042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.326402 -24.313290 -24.307712 -18.754934 -14.076640 -14.039672 -10.190319 -10.058221 -9.968086 -9.925267 -9.923751 -9.922537 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13105 0.86121 1.03235 0.90958 1.30711 1.28262 1.31348 0.43996 0.43373 0.45532 1.13103 0.86120 1.03420 0.90684 1.31822 1.29613 1.29612 0.43665 0.42463 0.42951 1.13104 0.86124 1.02924 0.91668 1.26693 1.35584 1.28182 0.42464 0.48038 0.44838 1.13253 0.85916 0.97600 0.85333 1.20528 1.11854 1.05668 0.37153 0.36215 0.30596 1.15909 0.83109 0.80671 0.75642 0.95081 1.05631 1.10835 0.14291 0.25630 0.31213 1.15907 0.83136 0.82216 0.72693 0.96471 1.12635 1.06787 0.18541 0.43072 0.32336 1.17438 0.81406 0.76041 0.34490 0.76384 0.87117 0.93099 -0.17441 0.11275 -0.07949 1.17441 0.81404 0.75696 0.53751 0.92428 0.79922 0.88643 0.06477 0.21235 0.17026 1.17441 0.81403 0.75851 0.53459 0.92892 0.79164 0.88732 0.05733 0.20567 0.15691 1.17481 0.81414 0.81613 0.24143 0.74684 0.78010 0.76372 0.08899 0.10705 0.10030 1.17442 0.81417 0.75717 0.52079 0.91486 0.79955 0.89012 0.01255 0.19714 0.12319 1.17442 0.81416 0.75729 0.52461 0.91392 0.80021 0.89069 0.00266 0.20609 0.12574 1.17452 0.81443 0.79663 0.11776 0.85866 0.80399 0.81728 0.07767 0.13947 0.11172 1.17443 0.81417 0.75783 0.53567 0.94324 0.78699 0.86804 0.14138 0.16987 0.03744 0.51266 0.23876 0.51214 0.23553 0.51496 0.25210 0.51484 0.25209 0.51516 0.25100 0.48299 0.15706 0.48616 0.16165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F O N N C C C C C C C C H H H H H H H -0.166394 -0.134530 -0.196185 -0.241157 -0.380117 -0.637943 0.481405 -0.340225 -0.309323 0.366493 -0.203961 -0.209784 0.287868 -0.229053 0.248584 0.252336 0.232937 0.233074 0.233840 0.359949 0.352186 0.00000 -7.66795430e-02 2.53915899e-01 -2.24130679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1949 0.6454 -0.5697 0.8826 -62.3184 -83.5325 -81.0929 8.4147 3.8239 -7.8695 13.3296 -7.8846 -5.4450 8.4147 3.8239 -7.8695 2.2430 -4.6393 4.1417 12.0137 25.1542 15.5630 -6.6546 -6.8638 0.3293 15.4544 -1771.6516 -547.1542 -603.5851 75.5383 62.8497 -11.1525 -89.1002 27.2973 -116.2363 -416.3774 -422.2496 -190.8994 -26.6158 17.7012 -2.3121 0 -792.4433936 3.897E-9 4.21E-5 9.9102136,-5.8619777,-4.0482359,6.256125,2.8429455,-5.8508102 C01 [X(C8H7F3N2O1)] -0.0766795 0.2539159 -0.2241307 @ 0.000093101 0.000003362 0.000034501 0.000009552 0.000022726 0.000021774 0.000080452 0.000044300 -0.000015537 0.000057713 -0.000037731 -0.000080717 -0.000034229 -0.000035742 -0.000090295 -0.000022889 -0.000049461 0.000008113 0.000041222 0.000024019 0.000036069 0.000004852 0.000010135 0.000021225 -0.000030330 -0.000007883 -0.000027963 -0.000104403 -0.000042295 -0.000001518 -0.000019837 0.000008935 -0.000017724 0.000008916 -0.000022951 0.000028639 -0.000109564 0.000102588 0.000143138 0.000005889 0.000005609 -0.000006609 0.000010760 -0.000000082 -0.000002857 0.000007634 0.000000322 0.000002355 -0.000006600 0.000000823 -0.000002041 -0.000005321 -0.000006008 -0.000001791 -0.000008623 -0.000003070 -0.000001292 -0.000006293 -0.000013321 -0.000041524 0.000028000 -0.000004277 -0.000005947 197.09360959999992 AuxInfo=1/0/N:14,11,12,8,9,7,13,10,1,2,3,6,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFO1NNC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s7;s1s2s3s5;s8;s9;s4s5s6;s11s12;s8;s9;s11;s12;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000182906 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.09360959999992 0 1 AuxInfo=1/0/N:14,11,12,8,9,7,13,10,1,2,3,6,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFO1NNC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s7;s1s2s3s5;s8;s9;s4s5s6;s11s12;s8;s9;s11;s12;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19351.inp" -scrdir="/scratch/" chk=000182906-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 000182906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 1 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 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| 0.000159 0.000047 0.084949 0.029983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.058495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.4730737494 154 364 154 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.09360959999992 AuxInfo=1/0/N:14,11,12,8,9,7,13,10,1,2,3,6,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFO1NNC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s7;s1s2s3s5;s8;s9;s4s5s6;s11s12;s8;s9;s11;s12;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271028 0.000000 2.256314 2.276703 0.000000 4.094140 4.672320 4.272393 0.000000 2.383821 2.330150 2.384214 2.355200 0.000000 3.080383 4.212666 2.793523 2.326660 2.402831 0.000000 3.466514 2.669496 3.581555 2.779407 1.463931 3.724149 0.000000 4.532679 3.135665 4.039541 3.690574 2.480190 4.577743 1.410913 0.000000 3.944758 3.481922 4.705321 3.132078 2.483731 4.515956 1.410642 2.458457 0.000000 1.434616 1.395349 1.451276 3.621860 1.403621 2.840167 2.476766 3.281763 3.390283 0.000000 5.717695 4.184879 5.407111 4.658414 3.772257 5.895681 2.435928 1.412487 2.832619 4.562490 0.000000 5.266672 4.452281 5.920080 4.226326 3.773502 5.845478 2.434473 2.830906 1.411935 4.641866 2.450548 0.000000 3.038833 3.712089 3.041926 1.255259 1.459714 1.377485 2.498404 3.460571 3.217762 2.511298 4.683486 4.504591 0.000000 6.024088 4.743999 6.212570 4.880717 4.274562 6.431469 2.810675 2.448801 2.449588 5.118841 1.414106 1.414316 5.107990 0.000000 4.684916 3.199336 3.644268 4.017958 2.690547 4.469707 2.174035 1.094948 3.444973 3.289540 2.187058 3.925738 3.595631 3.446888 0.000000 3.630095 3.783567 4.855390 3.062745 2.695952 4.354881 2.173070 3.444207 1.094201 3.481019 3.926662 2.186611 3.169314 3.447142 4.338952 0.000000 6.604335 4.888940 6.023285 5.530864 4.652402 6.678739 3.429057 2.174787 3.927740 5.359252 1.095121 3.443671 5.541367 2.180760 2.518537 5.021763 0.000000 5.902866 5.293604 6.827090 4.875001 4.654728 6.599898 3.427563 3.925959 2.173879 5.480272 3.443226 1.095074 5.271287 2.180341 5.020765 2.518065 4.349273 0.000000 7.073141 5.725443 7.274625 5.862731 5.370017 7.507178 3.906134 3.440640 3.441157 6.189032 2.178637 2.178979 6.172981 1.095459 4.353206 4.353247 2.511428 2.510978 0.000000 2.782849 3.900461 2.075472 3.248388 2.625687 1.018911 4.060804 4.808003 4.992034 2.559410 6.195004 6.336927 2.121215 6.847948 4.545960 4.882587 6.919179 7.144036 7.938725 0.000000 3.938134 5.221869 3.748129 2.535492 3.318835 1.017527 4.530860 5.380829 5.198360 3.844710 6.641754 6.492015 2.042560 7.120939 5.286837 4.950595 7.416875 7.177291 8.169891 1.760945 0.000000 C8H7F3N2O 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 0 0 197.09360959999992 AuxInfo=1/0/N:14,11,12,8,9,7,13,10,1,2,3,6,5,4/E:(2,3)(4,5)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:21FFFO1NNC3C3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s7;s7;s1s2s3s5;s8;s9;s4s5s6;s11s12;s8;s9;s11;s12;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1060976 0.5139833 0.4326961 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4499 LenP2D= 15689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.67D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -792.100006081859 -791.398734114030 0.701271967829 -792.045216236540 -0.646482122510 -792.387519080434 -0.342302843894 -792.399345498026 -0.011826417592 -792.440889909131 -0.041544411105 -792.443181158587 -0.002291249456 -792.443320722367 -0.000139563780 -792.443364429655 -0.000043707288 -792.443396828902 -0.000032399247 -792.443396524288 0.000000304614 -792.443397108298 -0.000000584010 -792.443397123424 -0.000000015126 -792.443397159062 -0.000000035638 -792.443397161150 -0.000000002088 -792.443397161219 -0.000000000069 -792.443397161229 -0.000000000010 -792.443397161245 -0.000000000015 -792.443397161 18 7.888766656107e+02 -3.722180194675e+03 1.211387058154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096354. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.04D-15 1.52D-09 XBig12= 2.19D+02 5.86D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 6.23D+01 1.62D+00. 63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 2.64D-01 8.96D-02. 63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 2.40D-04 3.07D-03. 54 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 5.07D-08 2.42D-05. 10 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 6.20D-12 4.37D-07. 3 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 1.92D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 319 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.468 4.211 77.587 -3.250 11.075 87.494 237.952 -5.178 136.426 -7.948 34.127 174.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT857.100S 2017-10-16T12:48:44.000+02:00 -24.32641 -24.31329 -24.30772 -18.75493 -14.07666 -14.03967 -10.19033 -10.05823 -9.96808 -9.92526 -9.92375 -9.92254 -9.92224 -9.92145 -1.20465 -1.13126 -1.11355 -0.98821 -0.90676 -0.85067 -0.79034 -0.70248 -0.69309 -0.65820 -0.60309 -0.57210 -0.56711 -0.54442 -0.53060 -0.52947 -0.50842 -0.48047 -0.44714 -0.42971 -0.40594 -0.40516 -0.40372 -0.39576 -0.39167 -0.38767 -0.37564 -0.37260 -0.36523 -0.35486 -0.33882 -0.33193 -0.32421 -0.26544 -0.24963 -0.24615 -0.24191 -0.23342 -0.05991 -0.05261 -0.03485 -0.00152 0.02203 0.04826 0.05551 0.08136 0.08426 0.10221 0.11974 0.12812 0.13009 0.13543 0.14272 0.17631 0.19195 0.19994 0.20777 0.22752 0.22865 0.25486 0.26443 0.27062 0.27509 0.28019 0.29909 0.31434 0.33083 0.33954 0.34090 0.35054 0.35676 0.37111 0.38881 0.39399 0.39945 0.41103 0.42381 0.43205 0.43859 0.46090 0.46972 0.48271 0.49146 0.51508 0.57519 0.59033 0.59531 0.60972 0.61724 0.62709 0.64662 0.66084 0.69696 0.71995 0.74924 0.76789 0.78895 0.80739 0.82242 0.85380 0.88939 0.89500 0.91289 0.92895 0.93504 0.94797 0.95530 0.97666 0.98310 1.02806 1.02922 1.05006 1.10450 1.11149 1.15546 1.17049 1.19471 1.25087 1.31323 1.32427 1.47287 1.50141 1.67439 1.78588 1.88866 2.18342 22.20730 22.30697 22.37104 22.51191 22.54658 22.61841 22.65611 22.75698 31.43251 31.50864 41.53707 52.89226 52.93446 53.06409 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F O N N C C C C C C C C H H H H H H H -0.166380 -0.134545 -0.196198 -0.241160 -0.380358 -0.637882 0.481783 -0.340393 -0.309365 0.366552 -0.203908 -0.209833 0.287892 -0.229093 0.248602 0.252324 0.232900 0.233082 0.233860 0.359941 0.352180 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 N N C C C C C C C C -0.166380 -0.134545 -0.196198 -0.241160 -0.380358 0.074239 0.481783 -0.091791 -0.057041 0.366552 0.028992 0.023248 0.287892 0.004766 0.00000 -6.34952019e-02 -6.41353730e-03 -3.41245935e-01 1.33467754e+02 4.21081833e+00 7.75870523e+01 -3.24987705e+00 1.10750817e+01 8.74936046e+01 -9.5477 -6.9886 -0.0007 0.0002 0.0008 5.4021 13.5805 32.2963 66.4797 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 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