Gaussian 09 GINC-KIMIK2034 CBGUSER 000140516 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0391128 0 1 AuxInfo=1/0/N:8,9,7,1,2,3,4,5,6/E:(1,2)(4,5,6,7)(8,9)/rA:15FFFFNNCCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27919.inp" -scrdir="/scratch/" chk=000140516.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000140516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 14 14 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 7 8 8 8 9 9 9 5 5 6 6 7 7 8 9 10 11 12 13 14 15 1.3751 1.3755 1.3756 1.3752 1.4718 1.4719 1.5361 1.5361 1.0964 1.0964 1.0966 1.0966 1.0965 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 4 5 5 5 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 2 7 7 4 7 7 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 110.1996 111.837 111.7525 110.2123 111.7617 111.8387 109.9652 109.4276 108.9296 108.9299 109.4191 110.1597 111.437 111.3634 111.6076 107.0687 107.5636 107.5699 111.6804 111.3493 111.3075 107.5109 107.5921 107.1748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 8 9 6 8 9 5 8 9 5 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 179.6045 59.9926 -60.4915 55.5216 -64.0903 175.4256 60.0847 179.9993 -59.5216 -175.8075 -55.8928 64.5863 -178.4596 -58.9753 61.2613 61.2935 -179.2222 -58.9856 -58.7286 60.7557 -179.0077 -58.7455 61.456 -179.0217 61.4961 -178.3024 -58.7801 -178.7779 -58.5764 60.9459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2132 LenP2D= 7911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.36D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00289 0.00709 0.00756 0.03896 0.05268 0.05529 0.05534 0.05767 0.05790 0.07946 0.08881 0.10441 0.15403 0.15824 0.16000 0.16001 0.16003 0.16107 0.16444 0.18355 0.22857 0.25042 0.25055 0.25440 0.28905 0.29722 0.33960 0.34061 0.34075 0.34080 0.34121 0.34200 0.35534 0.37361 0.39695 0.48548 0.49932 0.50020 RFO step: Lambda=-2.41996181D-06. 1 2 3 0.00259906 0.00000451 0.00000000 0.00000418 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.83542 2.82008 2.82014 2.83549 2.95801 2.95854 2.89372 2.89354 2.08041 2.08291 2.08149 2.08146 2.08041 2.08292 1.77200 1.77463 1.82260 1.77200 1.82331 1.77475 1.75793 1.98519 1.84901 1.84906 1.98549 2.02216 1.91242 1.90379 1.94453 1.90300 1.90288 1.89675 1.94447 1.91253 1.90344 1.90282 1.89683 1.90329 3.01644 1.04642 -1.19467 1.17859 -0.79143 -3.03252 1.17798 -3.03345 -0.79210 3.01607 -1.19535 1.04600 -3.00473 -0.92273 1.17118 1.36389 -2.83729 -0.74338 -0.85559 1.22641 -2.96286 -0.74614 1.36108 -2.83990 1.16852 -3.00744 -0.92523 -2.96518 -0.85796 1.22425 0.00005 -0.00002 -0.00009 0.00002 -0.00008 -0.00024 0.00025 0.00032 0.00004 -0.00006 -0.00006 -0.00004 0.00003 -0.00006 -0.00001 0.00006 -0.00009 0.00005 -0.00033 -0.00010 -0.00015 0.00014 0.00017 0.00015 0.00011 -0.00039 -0.00023 -0.00017 0.00010 0.00017 0.00006 0.00007 0.00008 -0.00024 -0.00011 0.00008 0.00005 0.00014 0.00001 -0.00014 0.00013 0.00003 -0.00012 0.00015 0.00004 0.00020 -0.00011 -0.00003 0.00013 -0.00018 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00004 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00041 -0.00037 -0.00036 -0.00036 -0.00046 -0.00042 0.00045 0.00062 -0.00006 -0.00012 0.00004 -0.00002 -0.00005 -0.00008 -0.00025 0.00032 -0.00043 -0.00001 -0.00030 0.00046 0.00009 -0.00006 0.00051 0.00070 0.00010 -0.00118 -0.00049 -0.00054 0.00033 0.00038 0.00009 0.00023 0.00039 -0.00053 -0.00032 0.00005 0.00021 0.00020 -0.00106 -0.00190 -0.00072 -0.00077 -0.00161 -0.00043 -0.00231 -0.00208 -0.00300 -0.00226 -0.00202 -0.00294 0.00001 -0.00014 0.00001 -0.00047 -0.00061 -0.00047 -0.00032 -0.00047 -0.00032 -0.00045 -0.00049 -0.00075 -0.00002 -0.00005 -0.00031 0.00005 0.00001 -0.00025 0.00022 -0.00005 -0.00020 0.00007 -0.00003 -0.00056 0.00050 0.00052 0.00017 -0.00003 -0.00023 -0.00011 0.00012 -0.00005 0.00056 -0.00007 0.00013 0.00014 -0.00116 -0.00113 0.00021 0.00122 0.00092 0.00012 0.00018 -0.00227 -0.00101 -0.00043 0.00040 0.00043 0.00019 0.00044 0.00027 -0.00105 -0.00034 0.00036 0.00038 0.00040 0.00289 0.00216 0.00352 0.00227 0.00154 0.00290 0.00475 0.00623 0.00350 0.00420 0.00569 0.00295 0.00289 0.00256 0.00307 0.00201 0.00168 0.00219 0.00332 0.00299 0.00350 0.00222 0.00215 0.00181 0.00308 0.00300 0.00266 0.00149 0.00141 0.00107 -0.00019 -0.00041 -0.00055 -0.00029 -0.00050 -0.00099 0.00096 0.00114 0.00011 -0.00015 -0.00019 -0.00013 0.00007 -0.00014 0.00031 0.00025 -0.00030 0.00013 -0.00146 -0.00067 0.00029 0.00117 0.00143 0.00081 0.00028 -0.00344 -0.00150 -0.00097 0.00073 0.00082 0.00028 0.00067 0.00067 -0.00158 -0.00066 0.00040 0.00058 0.00061 0.00183 0.00026 0.00280 0.00150 -0.00006 0.00247 0.00243 0.00415 0.00050 0.00194 0.00366 0.00001 0.00290 0.00242 0.00308 0.00155 0.00107 0.00173 0.00300 0.00252 0.00318 0.00177 0.00165 0.00106 0.00306 0.00294 0.00235 0.00154 0.00142 0.00083 2.83524 2.81966 2.81959 2.83520 2.95752 2.95755 2.89468 2.89468 2.08052 2.08276 2.08130 2.08133 2.08049 2.08278 1.77231 1.77487 1.82230 1.77213 1.82185 1.77408 1.75822 1.98635 1.85043 1.84988 1.98576 2.01872 1.91092 1.90281 1.94526 1.90382 1.90316 1.89742 1.94514 1.91096 1.90278 1.90322 1.89742 1.90389 3.01827 1.04668 -1.19187 1.18009 -0.79150 -3.03005 1.18041 -3.02930 -0.79160 3.01802 -1.19169 1.04601 -3.00183 -0.92031 1.17426 1.36544 -2.83622 -0.74165 -0.85259 1.22893 -2.95968 -0.74437 1.36273 -2.83884 1.17158 -3.00450 -0.92289 -2.96364 -0.85653 1.22508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000126 0.009685 0.002600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.922733e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 7 8 8 8 9 9 9 5 5 6 6 7 7 8 9 10 11 12 13 14 15 1.5004 1.4923 1.4924 1.5005 1.5653 1.5656 1.5313 1.5312 1.1009 1.1022 1.1015 1.1015 1.1009 1.1022 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 1 1 2 3 3 4 5 5 5 6 6 8 7 7 7 10 10 11 7 7 7 13 13 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 2 7 7 4 7 7 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 101.528 101.6788 104.4271 101.5282 104.4682 101.6855 100.7218 113.7427 105.9402 105.9436 113.76 115.8615 109.5735 109.0789 111.4133 109.034 109.0273 108.6758 111.4099 109.5801 109.0592 109.0234 108.6805 109.0502 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 8 9 6 8 9 5 8 9 5 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 172.8295 59.9554 -68.4496 67.5283 -45.3457 -173.7508 67.493 -173.8039 -45.3839 172.8083 -68.4886 59.9313 -172.1585 -52.8686 67.1039 78.1453 -162.5648 -42.5923 -49.0218 70.2681 -169.7594 -42.7509 77.9841 -162.7143 66.9514 -172.3136 -53.012 -169.8924 -49.1574 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0391128 AuxInfo=1/0/N:8,9,7,1,2,3,4,5,6/E:(1,2)(4,5,6,7)(8,9)/rA:15FFFFNNCCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.255936 0.000000 4.094201 3.278862 0.000000 4.712480 4.035407 2.256196 0.000000 1.375131 1.375509 2.820590 3.639495 0.000000 3.640750 2.777817 1.375568 1.375175 2.410891 0.000000 2.358601 2.357732 2.357995 2.358746 1.471839 1.471941 0.000000 2.846001 2.885484 3.688840 2.796431 2.455581 2.448098 1.536088 0.000000 2.841154 3.687036 2.840182 2.891719 2.448015 2.455538 1.536093 2.519037 0.000000 3.842919 3.888495 4.011587 2.503405 3.418697 2.728370 2.189229 1.096404 2.770408 0.000000 2.539360 3.272597 4.527442 3.815395 2.718311 3.412784 2.188342 1.096448 2.785509 1.763521 0.000000 3.244049 2.609117 4.001472 3.141330 2.740004 2.712787 2.191532 1.096632 3.486593 1.769281 1.769387 0.000000 3.208541 3.976874 2.559900 3.315621 2.711937 2.742839 2.192428 3.487096 1.096612 3.791413 3.792233 4.349263 0.000000 2.552730 4.031695 3.854383 3.876358 2.728354 3.418095 2.188226 2.767921 1.096522 3.103158 2.583724 3.787944 1.768765 0.000000 3.850295 4.524818 3.201106 2.591119 3.412235 2.715845 2.187642 2.786203 1.096442 2.587304 3.156196 3.793161 1.769619 1.764818 0.000000 2.3088740 1.2286283 1.1183426 -14.16141 -10.02643 -9.91813 -9.91795 -1.22166 -1.21663 -1.13758 -1.13588 -0.87162 -0.76116 -0.70121 -0.66638 -0.59740 -0.55777 -0.54551 -0.53395 -0.47229 -0.46928 -0.44950 -0.41082 -0.40852 -0.38947 -0.38464 -0.38075 -0.37451 -0.37304 -0.36575 -0.36259 -0.36209 -0.34506 -0.21806 -0.21737 -0.07379 -0.04292 -0.01184 0.01205 0.09185 0.09485 0.10236 0.11776 0.12299 0.16695 0.17209 0.18264 0.19087 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0.000000 2.377474 2.416862 2.417782 2.377832 1.565314 1.565591 0.000000 2.870461 2.779775 3.748557 2.825780 2.593306 2.472449 1.531292 0.000000 2.824813 3.747728 2.781610 2.870863 2.472097 2.593715 1.531197 2.595175 0.000000 3.795300 3.838471 4.106348 2.592014 3.532195 2.851353 2.164810 1.100908 2.773924 0.000000 2.445017 2.983427 4.557056 3.875635 2.774120 3.425397 2.159437 1.102229 2.926664 1.793988 0.000000 3.398475 2.523469 4.004233 3.063678 2.921246 2.575047 2.188536 1.101475 3.535214 1.793298 1.790441 0.000000 3.064701 4.004593 2.523664 3.396764 2.575803 2.920374 2.188401 3.535357 1.101462 3.827097 3.848698 4.363524 0.000000 2.589215 4.104382 3.839730 3.796962 2.849611 3.532769 2.164810 2.774925 1.100907 2.950113 2.688181 3.828161 1.793244 0.000000 3.874166 4.556114 2.987188 2.446009 3.425250 2.775302 2.159101 2.925360 1.102232 2.685718 3.443405 3.846897 1.790487 1.794170 0.000000 2.2162763 1.1677660 1.1078414 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2130 LenP2D= 7832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 5.01D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -625.686351996703 -625.698741372533 -0.012389375830 -625.858890616868 -0.160149244335 -625.874758828144 -0.015868211276 -625.879081416562 -0.004322588418 -625.879168390939 -0.000086974377 -625.879178312783 -0.000009921844 -625.879180675405 -0.000002362622 -625.879303014966 -0.000122339560 -625.879303129736 -0.000000114770 -625.879303112577 0.000000017159 -625.879303144377 -0.000000031800 -625.879303145056 -0.000000000679 -625.879303145069 -0.000000000013 -625.879303145088 -0.000000000019 -625.879303145 15 6.241191404708e+02 -2.559162181828e+03 7.699028778193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14781073. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.13657040e-03 1.33320909e+00 1.13962115e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 9 7 7 6 6 6 1 1 1 1 1 1 0.044898801 0.038410838 -0.008893262 0.016959328 -0.022088956 -0.055493950 -0.019203479 -0.019731805 0.054928080 -0.045181570 0.038571458 0.005814368 -0.063851807 -0.050754084 0.086697668 0.067552962 -0.052464904 -0.082213691 -0.001717978 0.065042491 -0.000406688 -0.009651709 0.004425330 -0.013483843 0.010152437 0.003935854 0.013360861 -0.003331320 0.001441947 -0.000029313 0.003908585 -0.000261199 0.005274116 -0.000274261 -0.004132740 -0.002975288 0.000349582 -0.004158797 0.002596830 0.003365672 0.001587155 0.000080266 -0.003975243 0.000177412 -0.005256155 0.086697668 0.032658953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -625.935988921828 -625.937508127374 -0.001519205547 -625.937108096250 0.000400031124 -625.937549061706 -0.000440965456 -625.937576838047 -0.000027776341 -625.937572737971 0.000004100076 -625.937572717466 0.000000020505 -625.937572848067 -0.000000130600 -625.937572918019 -0.000000069952 -625.937572923789 -0.000000005770 -625.937572923967 -0.000000000177 -625.937572924008 -0.000000000041 -625.937572924028 -0.000000000020 -625.937572924 13 6.232851219981e+02 -2.531291668606e+03 7.567905026057e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14780243. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 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 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 -24.316096 -24.316080 -24.313244 -24.313241 -14.193442 -14.193430 -10.030787 -9.927981 -9.927966 -1.159954 -1.154075 -1.093514 -1.092728 -0.862870 -0.761050 -0.710660 -0.672736 -0.567195 -0.522206 -0.514555 -0.490181 -0.469636 -0.454195 -0.433749 -0.401063 -0.391801 -0.386846 -0.380055 -0.365847 -0.364765 -0.360008 -0.356811 -0.354943 -0.350868 -0.349564 -0.278006 -0.275644 -0.126479 -0.103160 -0.097320 -0.080275 0.028627 0.065635 0.087143 0.097404 0.099894 0.143566 0.154864 0.158223 0.179924 0.191332 0.228073 0.230247 0.280223 0.294901 0.330690 0.344584 0.345394 0.370362 0.449246 0.454603 0.486339 0.512828 0.556611 0.573410 0.588791 0.666525 0.702869 0.759230 0.802629 0.826448 0.844866 0.854900 0.887819 0.903021 0.905805 0.954220 0.992939 1.022724 1.027412 1.044866 1.060224 1.105349 1.119494 1.161235 1.192246 1.233879 1.314673 1.342906 1.711128 1.727858 1.858369 1.930125 22.429614 22.590699 22.597043 31.325505 31.344811 52.826270 52.842763 52.892966 52.920109 37.169333 37.169439 37.169013 37.169016 22.048668 22.049095 15.957673 15.954393 15.956067 3.276185 3.386388 3.935029 3.946572 2.288960 3.001198 1.914554 1.402303 2.215529 2.281150 2.563188 2.446524 1.692556 1.918863 2.019240 2.124815 2.168546 1.813700 1.608330 2.695435 2.609042 3.007820 2.884595 1.953907 3.224518 3.058183 2.775434 2.787301 3.701330 3.697972 3.517690 3.517231 2.207967 2.504361 1.175694 1.305301 1.196921 1.130806 1.207203 1.151777 1.342512 1.337859 1.323324 1.453130 1.482002 1.103392 2.162994 2.342543 2.555091 1.949080 2.210335 2.145674 2.131749 2.290435 1.991817 2.144993 2.139174 2.619114 3.286023 3.276371 3.365879 3.132583 3.325679 3.371403 3.176762 3.129715 3.260263 3.288715 3.268017 3.172213 3.321421 3.053591 3.021001 2.859834 2.733925 2.858366 3.033814 2.879391 4.449359 4.358769 6.135451 6.064171 5.983290 6.076586 57.418919 57.398869 57.376597 80.067790 80.066054 135.449411 135.448378 135.447809 135.443560 6.232851219981D+02 PT356.200S 2017-07-13T14:38:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F N N C C C H H H H H H -0.136052 -0.127820 -0.127855 -0.136011 0.100721 0.100585 0.254485 -0.710935 -0.708176 0.244608 0.239582 0.262020 0.263539 0.243478 0.237832 0.00000 -14.19343 -10.03079 -9.92798 -9.92797 -1.15995 -1.15408 -1.09351 -1.09273 -0.86287 -0.76105 -0.71066 -0.67274 -0.56719 -0.52221 -0.51456 -0.49018 -0.46964 -0.45420 -0.43375 -0.40106 -0.39180 -0.38685 -0.38006 -0.36585 -0.36477 -0.36001 -0.35681 -0.35494 -0.35087 -0.34956 -0.27801 -0.27564 -0.12648 -0.10316 -0.09732 -0.08028 0.02863 0.06563 0.08714 0.09740 0.09989 0.14357 0.15486 0.15822 0.17992 0.19133 0.22807 0.23025 0.28022 0.29490 0.33069 0.34458 0.34539 0.37036 0.44925 0.45460 0.48634 0.51283 0.55661 0.57341 0.58879 0.66652 0.70287 0.75923 0.80263 0.82645 0.84487 0.85490 0.88782 0.90302 0.90581 0.95422 0.99294 1.02272 1.02741 1.04487 1.06022 1.10535 1.11949 1.16123 1.19225 1.23388 1.31467 1.34291 1.71113 1.72786 1.85837 1.93013 22.42961 22.59070 22.59704 31.32551 31.34481 52.82627 52.84276 52.89297 52.92011 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 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 -24.31610 -24.31608 -24.31324 -24.31324 -14.19344 -14.19343 -10.03079 -9.92798 -9.92797 -1.15995 -1.15408 -1.09351 -1.09273 -0.86287 -0.76105 -0.71066 -0.67274 -0.56719 -0.52221 -0.51456 -0.49018 -0.46964 -0.45420 -0.43375 -0.40106 -0.39180 -0.38685 -0.38006 -0.36585 -0.36477 -0.36001 -0.35681 -0.35494 -0.35087 -0.34956 -0.27801 -0.27564 -0.12648 -0.10316 -0.09732 -0.08028 0.02863 0.06563 0.08714 0.09740 0.09989 0.14357 0.15486 0.15822 0.17992 0.19133 0.22807 0.23025 0.28022 0.29490 0.33069 0.34458 0.34539 0.37036 0.44925 0.45460 0.48634 0.51283 0.55661 0.57341 0.58879 0.66652 0.70287 0.75923 0.80263 0.82645 0.84487 0.85490 0.88782 0.90302 0.90581 0.95422 0.99294 1.02272 1.02741 1.04487 1.06022 1.10535 1.11949 1.16123 1.19225 1.23388 1.31467 1.34291 1.71113 1.72786 1.85837 1.93013 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 F 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13117 0.86117 1.03932 0.93913 1.15732 1.27495 1.41528 0.40880 0.43656 0.51172 1.13117 0.86115 1.04043 0.93842 1.39378 1.34477 1.10892 0.50127 0.47388 0.36455 1.13117 0.86115 1.04043 0.93842 1.39332 1.33871 1.11540 0.50102 0.47171 0.36705 1.13117 0.86117 1.03932 0.93913 1.16023 1.27036 1.41694 0.41001 0.43484 0.51223 1.16101 0.82876 0.99962 0.92376 0.75159 0.90075 0.85451 0.08635 0.17346 0.17300 1.16101 0.82876 0.99964 0.92373 0.75303 0.89111 0.86259 0.08653 0.16936 0.17710 1.17461 0.81373 0.77047 0.47101 0.73375 0.80378 0.93971 -0.00636 0.00340 0.06743 1.17417 0.81436 0.72485 0.70610 0.95162 0.91330 0.87345 0.21216 0.18552 0.13365 1.17417 0.81436 0.72484 0.70610 0.95181 0.91523 0.87139 0.21224 0.18736 0.13173 0.50530 0.24694 0.50275 0.24764 0.50444 0.23138 0.50444 0.23140 0.50528 0.24685 0.50276 0.24770 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F N N C C C H H H H H H -0.175408 -0.158335 -0.158378 -0.175390 0.147189 0.147139 0.228473 -0.689178 -0.689228 0.247759 0.249614 0.264179 0.264152 0.247874 0.249537 0.00000 5.12317182e-03 1.30121275e+00 1.09310514e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0130 3.3074 0.0278 3.3075 -58.1576 -50.0319 -49.1776 0.0371 -1.3497 0.0124 -5.7019 2.4238 3.2781 0.0371 -1.3497 0.0124 0.1638 -12.3579 -0.7273 0.0707 -3.3433 -0.3017 -0.0043 -2.6375 -0.2689 -2.1420 -630.2286 -316.7045 -269.1144 0.6128 -2.0807 0.3197 -0.2347 3.6667 -0.3102 -150.3925 -151.5270 -100.1411 0.0329 3.8201 0.1914 0 -625.9375729 7.096E-9 1.943E-4 -4.2392082,1.8020236,2.4371846,0.0275508,-1.003432,0.0091962 C01 [X(C3H6F4N2)] 0.0051232 1.3012128 0.0109311 @ 0.000054511 0.000014997 0.000008006 -0.000011501 0.000044070 0.000002185 0.000084077 0.000124401 -0.000014249 0.000008011 0.000043920 0.000016854 -0.000146832 -0.000046769 -0.000008139 0.000133456 -0.000038587 -0.000042693 0.000005409 -0.000873996 0.000000426 0.000155146 0.000441566 -0.000359303 -0.000255336 0.000455612 0.000369118 -0.000116061 -0.000043341 0.000119213 -0.000028416 -0.000098675 0.000116886 -0.000027797 0.000051654 0.000039194 0.000014240 0.000034475 -0.000029836 0.000096780 -0.000039432 -0.000131849 0.000034313 -0.000069896 -0.000085812 140.0391128 AuxInfo=1/0/N:8,9,7,1,2,3,4,5,6/E:(1,2)(4,5,6,7)(8,9)/rA:15FFFFNNCCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000140516 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H6F4N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0391128 0 1 AuxInfo=1/0/N:8,9,7,1,2,3,4,5,6/E:(1,2)(4,5,6,7)(8,9)/rA:15FFFFNNCCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16949.inp" -scrdir="/scratch/" chk=000140516-Freq.chk nprocshared=8 mem=21GB #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 000140516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 14 14 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 2 2 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 (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| 0.000724 0.000182 0.012897 0.004249 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.707828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 525.2784861106 102 240 102 37 37 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0391128 AuxInfo=1/0/N:8,9,7,1,2,3,4,5,6/E:(1,2)(4,5,6,7)(8,9)/rA:15FFFFNNCCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.318039 0.000000 4.142179 3.510870 0.000000 4.753254 4.141701 2.318096 0.000000 1.500441 1.492320 2.779101 3.698289 0.000000 3.698302 2.778706 1.492354 1.500476 2.411042 0.000000 2.377474 2.416862 2.417782 2.377831 1.565314 1.565591 0.000000 2.870461 2.779775 3.748557 2.825779 2.593306 2.472448 1.531291 0.000000 2.824812 3.747728 2.781610 2.870863 2.472096 2.593714 1.531197 2.595174 0.000000 3.795300 3.838471 4.106348 2.592013 3.532194 2.851353 2.164809 1.100908 2.773925 0.000000 2.445017 2.983426 4.557056 3.875635 2.774120 3.425396 2.159437 1.102229 2.926664 1.793988 0.000000 3.398475 2.523469 4.004233 3.063678 2.921246 2.575047 2.188536 1.101475 3.535214 1.793297 1.790441 0.000000 3.064701 4.004593 2.523664 3.396764 2.575803 2.920374 2.188401 3.535356 1.101462 3.827097 3.848698 4.363523 0.000000 2.589216 4.104382 3.839730 3.796962 2.849610 3.532768 2.164810 2.774925 1.100907 2.950114 2.688182 3.828161 1.793243 0.000000 3.874166 4.556114 2.987188 2.446009 3.425250 2.775302 2.159102 2.925360 1.102232 2.685718 3.443405 3.846897 1.790487 1.794170 0.000000 C3H6F4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0391128 AuxInfo=1/0/N:8,9,7,1,2,3,4,5,6/E:(1,2)(4,5,6,7)(8,9)/rA:15FFFFNNCCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 2.2162765 1.1677660 1.1078414 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= 2211 NPrTT= 11532 LenC2= 2130 LenP2D= 7832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 5.01D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -625.656219280338 -625.437428546485 0.218790733853 -625.872497089327 -0.435068542842 -625.928776207232 -0.056279117905 -625.934520536841 -0.005744329609 -625.937352833644 -0.002832296803 -625.937559179207 -0.000206345562 -625.937571987888 -0.000012808681 -625.937576953634 -0.000004965746 -625.937576918863 0.000000034771 -625.937577106809 -0.000000187946 -625.937577215353 -0.000000108544 -625.937577219219 -0.000000003866 -625.937577219362 -0.000000000143 -625.937577219445 -0.000000000083 -625.937577219449 -0.000000000004 -625.937577219 16 6.232851123103e+02 -2.531291657856e+03 7.567904822152e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14780615. IVT= 51388 IEndB= 51388 NGot= 2818572288 MDV= 2804721270 LenX= 2804721270 LenY= 2804710425 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14772108. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.01D-15 2.08D-09 XBig12= 7.97D+01 3.57D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.01D-15 2.08D-09 XBig12= 6.40D+01 1.86D+00. 45 vectors produced by pass 2 Test12= 5.01D-15 2.08D-09 XBig12= 5.38D-01 1.45D-01. 45 vectors produced by pass 3 Test12= 5.01D-15 2.08D-09 XBig12= 8.97D-04 8.91D-03. 31 vectors produced by pass 4 Test12= 5.01D-15 2.08D-09 XBig12= 2.30D-07 7.27D-05. 4 vectors produced by pass 5 Test12= 5.01D-15 2.08D-09 XBig12= 1.77D-11 4.86D-07. 3 vectors produced by pass 6 Test12= 5.01D-15 2.08D-09 XBig12= 4.62D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 218 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.693 -0.007 54.746 -0.236 0.002 53.468 111.749 -0.016 105.280 3.845 0.008 99.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT219.700S 2017-07-13T14:39:24.000+02:00 -24.31610 -24.31608 -24.31324 -24.31324 -14.19345 -14.19343 -10.03079 -9.92798 -9.92797 -1.15996 -1.15408 -1.09352 -1.09273 -0.86287 -0.76105 -0.71066 -0.67273 -0.56720 -0.52221 -0.51456 -0.49018 -0.46964 -0.45420 -0.43375 -0.40106 -0.39180 -0.38685 -0.38005 -0.36585 -0.36476 -0.36001 -0.35681 -0.35494 -0.35087 -0.34956 -0.27801 -0.27564 -0.12648 -0.10316 -0.09732 -0.08028 0.02863 0.06563 0.08714 0.09741 0.09990 0.14357 0.15487 0.15822 0.17993 0.19133 0.22807 0.23024 0.28022 0.29490 0.33069 0.34459 0.34540 0.37036 0.44925 0.45461 0.48634 0.51282 0.55661 0.57340 0.58879 0.66652 0.70287 0.75923 0.80263 0.82645 0.84487 0.85490 0.88782 0.90302 0.90580 0.95422 0.99294 1.02272 1.02741 1.04487 1.06023 1.10535 1.11950 1.16123 1.19224 1.23389 1.31466 1.34291 1.71113 1.72786 1.85836 1.93012 22.42961 22.59070 22.59704 31.32550 31.34481 52.82627 52.84276 52.89297 52.92011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F N N C C C H H H H H H -0.175398 -0.158330 -0.158379 -0.175384 0.147161 0.147122 0.228489 -0.689174 -0.689196 0.247759 0.249614 0.264177 0.264143 0.247867 0.249529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F F F F N N C C C -0.175398 -0.158330 -0.158379 -0.175384 0.147161 0.147122 0.228489 0.072376 0.072343 0.00000 -9.77565579e-04 1.30121539e+00 -1.77812457e-05 6.06926130e+01 -6.64459687e-03 5.47463726e+01 -2.36339252e-01 2.28047375e-03 5.34679339e+01 -15.3761 -8.9837 -7.0880 -0.0008 -0.0007 0.0006 70.5470 96.5681 161.7149 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 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 70.5290 96.5306 161.7126 172.5467 191.4924 251.7965 262.0277 292.6693 295.7689 333.9644 384.0845 442.7009 443.4779 480.4631 623.1731 709.4784 730.2847 772.5790 813.7428 879.8279 894.6342 919.5063 954.1965 1006.3147 1149.7099 1185.8369 1244.8959 1386.6445 1402.8424 1453.7074 1464.2579 1469.3216 1483.4473 3021.1219 3021.9426 3124.0981 3126.0164 3131.0104 3131.0658 8.1809 8.4464 4.1956 1.2813 1.0880 4.9953 3.3436 8.0969 3.8585 3.2323 7.3089 7.8972 6.7027 7.0387 3.5534 5.6137 5.9584 10.5809 11.1379 12.9350 13.8039 2.7688 1.3960 1.3174 1.9233 2.1495 5.1421 1.1920 1.1881 1.0452 1.0452 1.0503 1.0478 1.0351 1.0355 1.1004 1.1000 1.1008 1.1011 0.0240 0.0464 0.0646 0.0225 0.0235 0.1866 0.1353 0.4086 0.1989 0.2124 0.6353 0.9119 0.7767 0.9573 0.8130 1.6649 1.8723 3.7210 4.3454 5.8995 6.5094 1.3793 0.7489 0.7860 1.4978 1.7809 4.6952 1.3504 1.3776 1.3013 1.3203 1.3360 1.3585 5.5663 5.5712 6.3278 6.3332 6.3582 6.3598 0.1040 1.9177 3.2758 0.5362 0.2163 0.5380 1.7870 0.9304 4.2341 3.1406 7.6815 5.2598 2.6656 8.2177 10.3028 3.7610 0.0017 122.2297 87.0090 98.9367 0.0568 10.2467 1.3368 0.0860 30.6572 11.6741 8.9255 37.0020 21.5674 10.0503 1.2955 12.1295 28.5255 2.1463 3.3180 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