Gaussian 09 GINC-KIMIK2034 CBGUSER 000145514 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 215.01907379999994 0 1 AuxInfo=1/0/N:11,12,10,13,9,4,5,2,3,7,8,6,1/E:(1,2)(6,7)(8,9)(10,11)/rA:20PFFFFOOOCCCCCHHHHHHH/rB:;;;;s1;s1;s1;s2s3;s6s9;s7;s8s11;s4s5s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9516.inp" -scrdir="/scratch/" chk=000145514.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 000145514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 19 19 19 19 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 1 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 (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 1 1 1 2 3 4 5 6 7 8 9 9 10 10 11 11 11 12 12 13 6 7 8 9 9 13 13 10 11 12 10 13 14 15 12 16 17 18 19 20 1.6193 1.6318 1.6321 1.3569 1.3571 1.357 1.3549 1.4226 1.4275 1.4284 1.5159 1.51 1.0975 1.0975 1.5093 1.0938 1.0971 1.0938 1.0969 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 6 6 7 1 1 1 2 2 2 3 3 10 6 6 6 9 9 14 7 7 7 12 12 16 8 8 8 11 11 18 4 4 4 5 5 9 1 1 1 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 8 10 11 12 3 10 13 10 13 13 9 14 15 14 15 15 12 16 17 16 17 17 11 18 19 18 19 19 5 9 20 9 20 20 97.9943 98.2312 96.1096 116.0025 109.3168 109.7753 106.977 109.4716 108.9376 109.3801 108.9773 112.9209 108.7367 109.7845 109.7554 109.4518 109.5182 109.5777 104.5095 110.2498 108.8512 112.2372 112.029 108.8595 104.6631 110.2504 108.703 112.2901 111.9583 108.8679 106.7924 109.2501 108.3004 110.1753 109.3945 112.7353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 8 6 7 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 13 13 13 2 2 2 3 3 3 10 10 10 7 7 7 16 16 16 17 17 17 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 10 10 11 11 12 12 9 14 15 12 16 17 11 18 19 6 14 15 6 14 15 6 14 15 4 5 20 4 5 20 4 5 20 8 18 19 8 18 19 8 18 19 -179.9986 -82.592 114.0794 14.8475 -88.1706 10.8511 -179.9966 60.286 -60.2157 -34.1194 -154.9256 85.7319 -31.3177 -152.2769 88.4609 59.6585 179.5828 -60.2699 -57.2569 62.6674 -177.1853 -178.792 -58.8677 61.2796 -58.7053 -175.7274 61.7556 57.6816 -59.3405 178.1424 179.444 62.4219 -60.0952 40.7752 160.3743 -76.7979 160.2506 -80.1502 42.6776 -76.9191 42.68 165.5078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4133 LenP2D= 13760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.50D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00251 0.00373 0.00463 0.00783 0.01042 0.04633 0.05008 0.05223 0.05440 0.05556 0.05878 0.06018 0.06314 0.07428 0.08181 0.09959 0.10839 0.11123 0.11410 0.11629 0.12030 0.13874 0.14191 0.14427 0.15065 0.16473 0.18879 0.20544 0.22005 0.23205 0.23537 0.24727 0.25868 0.27811 0.28809 0.31094 0.31705 0.32869 0.33777 0.34064 0.34131 0.34388 0.34423 0.34625 0.35469 0.35761 0.38738 0.40021 0.43592 0.47940 0.53502 0.53695 0.54448 RFO step: Lambda=-3.26171673D-07. 1 2 3 0.00204104 0.00000305 0.00000000 0.00000336 0.00000185 0.00000185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A34 A35 A36 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 3.42627 3.33831 3.33964 2.70875 2.69686 2.67085 2.71044 2.73963 2.82494 2.82416 2.90549 2.92752 2.09444 2.08688 2.91846 2.08164 2.08731 2.07893 2.08694 2.08630 1.62540 1.77107 1.60783 2.08167 1.95155 1.89428 1.86075 1.93531 1.84670 1.90431 1.91597 1.99566 1.94949 1.96881 1.85762 1.87636 1.91163 1.89925 1.87125 1.86532 1.87598 1.96401 1.95249 1.92947 1.84410 1.85432 1.89347 1.97502 1.95457 1.93543 1.87892 1.93528 1.89877 1.89987 1.89188 1.95703 2.70686 -1.95658 1.68039 -0.09319 -1.16542 0.46867 1.53229 -0.58363 -2.66520 -0.29182 -2.40149 1.81006 -0.69831 -2.80095 1.40042 0.90048 3.06919 -1.15304 -1.14388 1.02483 3.08579 2.98641 -1.12807 0.93289 -1.31070 2.90866 0.81556 0.69087 -1.37295 2.81714 2.83747 0.77365 -1.31945 0.61878 2.64061 -1.43945 2.66480 -1.59655 0.60657 -1.43375 0.58809 2.79121 0.00009 -0.00003 -0.00015 -0.00016 0.00015 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00008 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00010 0.00004 0.00007 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00004 0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00005 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00006 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00019 -0.00034 -0.00017 -0.00072 0.00035 0.00000 0.00003 0.00038 0.00002 0.00016 -0.00007 0.00013 -0.00008 -0.00001 0.00019 0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00020 0.00039 -0.00002 -0.00005 0.00025 0.00000 0.00006 0.00012 0.00043 0.00004 -0.00042 -0.00020 0.00007 -0.00013 -0.00026 0.00027 -0.00015 0.00019 0.00018 0.00001 -0.00025 -0.00012 0.00012 0.00006 0.00016 -0.00021 -0.00009 0.00003 0.00011 -0.00001 0.00012 -0.00001 -0.00004 -0.00012 -0.00006 0.00012 0.00025 0.00029 -0.00147 -0.00187 0.00062 0.00083 0.00209 0.00178 0.00178 0.00232 0.00237 0.00242 0.00039 0.00038 0.00056 -0.00077 -0.00070 -0.00040 -0.00093 -0.00086 -0.00056 -0.00027 -0.00020 0.00010 0.00202 0.00195 0.00204 0.00211 0.00204 0.00213 0.00168 0.00162 0.00171 -0.00172 -0.00187 -0.00177 -0.00168 -0.00182 -0.00172 -0.00159 -0.00174 -0.00164 0.00028 0.00013 -0.00061 -0.00019 0.00017 0.00001 -0.00009 -0.00009 -0.00003 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00024 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00034 -0.00002 -0.00008 -0.00058 0.00015 0.00057 -0.00002 -0.00002 0.00028 -0.00022 0.00000 -0.00001 -0.00005 -0.00020 0.00002 -0.00017 0.00022 0.00020 0.00001 0.00020 0.00003 0.00005 -0.00042 0.00016 -0.00007 0.00030 -0.00002 -0.00004 -0.00035 0.00022 0.00003 -0.00003 -0.00021 0.00001 -0.00005 0.00025 0.00029 0.00014 0.00029 0.00033 -0.00019 -0.00056 -0.00131 -0.00091 -0.00105 0.00008 -0.00009 -0.00040 0.00072 0.00066 0.00026 -0.00028 -0.00068 -0.00041 -0.00011 -0.00051 -0.00025 0.00007 -0.00033 -0.00007 0.00166 0.00164 0.00154 0.00179 0.00177 0.00167 0.00149 0.00147 0.00137 -0.00069 -0.00040 -0.00043 -0.00041 -0.00012 -0.00015 -0.00049 -0.00020 -0.00023 0.00009 -0.00021 -0.00078 -0.00091 0.00052 0.00002 -0.00006 0.00029 -0.00001 0.00018 -0.00003 0.00010 -0.00009 -0.00001 0.00044 0.00000 -0.00005 -0.00004 -0.00006 0.00001 -0.00015 0.00037 -0.00010 -0.00062 0.00040 0.00058 0.00004 0.00010 0.00071 -0.00018 -0.00042 -0.00021 0.00002 -0.00033 -0.00024 0.00010 0.00007 0.00040 0.00019 0.00021 -0.00023 -0.00008 -0.00031 0.00023 0.00010 0.00008 -0.00012 -0.00002 -0.00025 0.00021 0.00015 -0.00004 -0.00025 -0.00012 -0.00011 0.00036 0.00054 0.00043 -0.00118 -0.00154 0.00043 0.00027 0.00078 0.00087 0.00073 0.00240 0.00228 0.00202 0.00111 0.00104 0.00081 -0.00105 -0.00138 -0.00081 -0.00104 -0.00137 -0.00081 -0.00020 -0.00053 0.00004 0.00368 0.00359 0.00358 0.00390 0.00381 0.00380 0.00318 0.00309 0.00308 -0.00241 -0.00226 -0.00220 -0.00208 -0.00194 -0.00187 -0.00208 -0.00193 -0.00187 3.42637 3.33809 3.33885 2.70784 2.69738 2.67087 2.71038 2.73992 2.82493 2.82435 2.90546 2.92761 2.09435 2.08687 2.91889 2.08163 2.08726 2.07889 2.08688 2.08631 1.62526 1.77144 1.60772 2.08105 1.95195 1.89485 1.86080 1.93541 1.84741 1.90413 1.91555 1.99545 1.94952 1.96848 1.85738 1.87645 1.91169 1.89964 1.87144 1.86553 1.87575 1.96394 1.95219 1.92970 1.84420 1.85440 1.89336 1.97500 1.95432 1.93564 1.87907 1.93524 1.89852 1.89975 1.89176 1.95740 2.70740 -1.95615 1.67921 -0.09473 -1.16499 0.46895 1.53307 -0.58276 -2.66447 -0.28941 -2.39921 1.81208 -0.69720 -2.79991 1.40123 0.89943 3.06781 -1.15385 -1.14492 1.02346 3.08498 2.98621 -1.12860 0.93293 -1.30703 2.91225 0.81914 0.69477 -1.36914 2.82094 2.84065 0.77674 -1.31636 0.61637 2.63835 -1.44164 2.66272 -1.59849 0.60470 -1.43583 0.58615 2.78934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000038 0.008099 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.328064e-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 1 1 1 2 3 4 5 6 7 8 9 9 10 10 11 11 11 12 12 13 6 7 8 9 9 13 13 10 11 12 10 13 14 15 12 16 17 18 19 20 1.8131 1.7666 1.7673 1.4334 1.4271 1.4134 1.4343 1.4498 1.4949 1.4945 1.5375 1.5492 1.1083 1.1043 1.5444 1.1016 1.1046 1.1001 1.1044 1.104 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 A34 A35 A36 6 6 7 1 1 1 2 2 2 3 3 10 6 6 6 9 9 14 7 7 7 12 12 16 8 8 8 11 11 18 4 4 4 5 5 9 1 1 1 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 8 10 11 12 3 10 13 10 13 13 9 14 15 14 15 15 12 16 17 16 17 17 11 18 19 18 19 19 5 9 20 9 20 20 93.1287 101.4748 92.1217 119.2709 111.8156 108.534 106.6134 110.8849 105.8081 109.1089 109.777 114.3431 111.6978 112.8047 106.4338 107.5072 109.5282 108.8188 107.2147 106.8752 107.4858 112.5297 111.8696 110.5507 105.6593 106.2445 108.488 113.16 111.9887 110.8919 107.6543 110.8836 108.7912 108.8544 108.3965 112.1298 -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 = 0.0|-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 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 7 8 6 8 6 7 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 13 13 13 2 2 2 3 3 3 10 10 10 7 7 7 16 16 16 17 17 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 10 10 11 11 12 12 9 14 15 12 16 17 11 18 19 6 14 15 6 14 15 6 14 15 4 5 20 4 5 20 4 5 20 8 18 19 8 18 19 8 18 155.0919 -112.1035 96.2792 -5.3394 -66.7734 26.853 87.7938 -33.4393 -152.7045 -16.7199 -137.595 103.7086 -40.0101 -160.4825 80.238 51.5934 175.8516 -66.0644 -65.5395 58.7186 176.8027 171.1085 -64.6334 53.4507 -75.0978 166.6541 46.7283 39.584 -78.6641 161.4102 162.5752 44.327 -75.5987 35.4535 151.296 -82.4742 152.6818 -91.4757 34.754 -82.1477 33.6948 -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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.01907379999994 AuxInfo=1/0/N:11,12,10,13,9,4,5,2,3,7,8,6,1/E:(1,2)(6,7)(8,9)(10,11)/rA:20PFFFFOOOCCCCCHHHHHHH/rB:;;;;s1;s1;s1;s2s3;s6s9;s7;s8s11;s4s5s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.276801 0.000000 4.258493 2.181347 0.000000 6.216044 2.707272 2.698904 0.000000 5.353991 3.516335 2.729368 2.177038 0.000000 1.619258 2.755251 2.731293 4.728049 4.194267 0.000000 1.631782 4.906821 4.875384 7.130830 6.569812 2.453499 0.000000 1.632079 5.123709 4.373221 6.558577 5.317759 2.458129 2.427609 0.000000 3.901074 1.356855 1.357149 2.339350 2.350936 2.388910 4.805634 4.379557 0.000000 2.581746 2.347370 2.346284 3.695774 2.918105 1.422558 3.805030 3.137629 1.515868 0.000000 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19 H 1S 2S 20 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74263 1.22667 0.96144 1.01946 1.10946 0.65013 1.82529 1.82212 1.83798 0.16814 0.16979 0.16291 0.47915 0.43246 0.66952 0.08102 0.09029 0.41201 1.13096 0.86129 1.02662 0.90945 1.42672 1.10533 1.40815 0.47890 0.29621 0.49820 1.13096 0.86129 1.02684 0.91007 1.41956 1.38941 1.13047 0.47590 0.48559 0.30968 1.13096 0.86131 1.02726 0.90669 1.24454 1.38317 1.31013 0.38877 0.48068 0.41077 1.13096 0.86133 1.02607 0.90596 1.41224 1.10919 1.41880 0.50416 0.29949 0.48480 1.13222 0.85952 0.92427 0.94652 1.00235 1.25526 1.23158 0.22296 0.48948 0.47060 1.13227 0.85945 0.93545 0.92824 1.13164 1.16584 1.17759 0.34524 0.42991 0.39607 1.13228 0.85943 0.93329 0.93013 1.22503 1.17138 1.07792 0.47398 0.40417 0.31984 1.17451 0.81383 0.80036 0.30073 0.97557 0.72258 0.76007 0.06619 0.03263 0.04647 1.17425 0.81427 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AuxInfo=1/0/N:11,12,10,13,9,4,5,2,3,7,8,6,1/E:(1,2)(6,7)(8,9)(10,11)/rA:20PFFFFOOOCCCCCHHHHHHH/rB:;;;;s1;s1;s1;s2s3;s6s9;s7;s8s11;s4s5s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.113904 0.000000 3.271700 2.293703 0.000000 5.802079 2.946146 2.691555 0.000000 5.186030 3.628055 3.026080 2.298776 0.000000 1.813106 2.836598 2.929808 4.909494 4.256774 0.000000 1.766555 5.150705 4.881055 7.302427 6.634186 2.599557 0.000000 1.767259 4.025264 3.335500 5.935010 5.995894 2.772262 2.544619 0.000000 3.578485 1.433409 1.427118 2.441009 2.427612 2.472635 4.929204 3.951213 0.000000 2.821264 2.447440 2.416041 3.801913 2.843947 1.449751 3.951334 3.808459 1.537519 0.000000 2.705216 5.388188 5.380960 7.816544 7.545507 3.408040 1.494896 2.421683 5.516251 4.842620 0.000000 2.652498 4.369832 4.413390 6.793111 6.931703 3.155126 2.446702 1.494483 4.689613 4.442030 1.544380 0.000000 5.000640 2.380014 2.435724 1.413354 1.434302 3.862493 6.383217 5.458902 1.549176 2.593749 7.049324 6.231239 0.000000 2.915179 3.377583 2.631019 4.007362 2.543638 2.139097 4.212504 4.184070 2.148865 1.108330 5.314427 5.051819 2.851094 0.000000 3.690030 2.755156 3.367416 4.155457 3.036247 2.056013 4.487243 4.707455 2.172243 1.104329 5.377297 5.100353 2.793564 1.799328 0.000000 3.529957 5.689537 6.067015 8.325230 8.034694 3.790545 2.098613 3.365105 5.979861 5.232321 1.101555 2.214096 7.475957 5.819070 5.564298 0.000000 3.284082 6.343448 6.084839 8.634276 8.363603 4.349826 2.108798 2.878251 6.398129 5.748917 1.104557 2.208167 7.934703 6.096793 6.358233 1.813202 0.000000 3.584378 5.043910 5.044556 7.385619 7.764804 4.207761 3.383717 2.088920 5.478753 5.424136 2.220771 1.100123 6.989926 6.027086 6.114369 2.804850 2.460383 0.000000 3.016689 3.619044 4.202894 6.296997 6.542832 2.839544 2.909641 2.121279 4.197641 4.041172 2.209506 1.104360 5.693877 4.847704 4.543958 2.456819 3.112058 1.815595 0.000000 5.655587 2.561843 3.383099 2.054676 2.067744 4.248685 6.844766 6.132062 2.215263 3.008241 7.474659 6.700824 1.104022 3.444489 2.797375 7.754597 8.438177 7.485820 6.017964 0.000000 1.6524326 0.3336610 0.3152575 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4146 LenP2D= 13701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.82D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1159.77478298893 -1159.77555382468 -0.000770835748 -1160.01015459974 -0.234600775060 -1160.01233462547 -0.002180025734 -1160.01694533509 -0.004610709619 -1160.01741502156 -0.000469686468 -1160.01743850012 -0.000023478568 -1160.01758400053 -0.000145500406 -1160.01758415735 -0.000000156815 -1160.01758430474 -0.000000147395 -1160.01758435960 -0.000000054858 -1160.01758436875 -0.000000009155 -1160.01758436984 -0.000000001083 -1160.01758436987 -0.000000000035 -1160.01758436989 -0.000000000015 -1160.01758437 15 1.157513370080e+03 -4.832970038517e+03 1.472677309660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04174786e+00 -6.34448735e-01 -7.49335028e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 15 9 9 9 9 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 -0.000677901 0.017594386 -0.130581094 -0.009584303 0.055554364 -0.003740309 0.006932098 -0.016434895 0.052198655 -0.039358625 0.019579192 0.030163657 0.007347664 -0.056940782 -0.000804163 -0.060500117 0.029816517 0.047554800 0.027049053 0.056553019 0.024633692 0.011216080 -0.073571932 0.001789491 0.021673463 -0.022418344 -0.029427358 -0.006807027 -0.007523178 -0.007406063 0.027718417 -0.002788642 0.022150502 0.012992507 -0.018619698 0.035603196 0.004203600 0.024224552 -0.027885918 -0.003093717 -0.006992495 -0.000831778 -0.004306355 0.000215939 -0.008476965 -0.000383672 0.004767531 0.003011370 0.006465413 -0.003296159 -0.002878024 0.001161036 -0.005354277 -0.001555829 -0.002292910 0.002425646 0.006115592 0.000245294 0.003209257 -0.009633455 0.130581094 0.029855087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1160.08206302107 -1160.08211059637 -0.000047575298 -1160.08210727744 0.000003318930 -1160.08211155333 -0.000004275892 -1160.08210388547 0.000007667860 -1160.08210393879 -0.000000053314 -1160.08210413687 -0.000000198081 -1160.08210421054 -0.000000073674 -1160.08210423041 -0.000000019868 -1160.08210423073 -0.000000000324 -1160.08210423083 -0.000000000099 -1160.08210423084 -0.000000000004 -1160.08210423083 0.000000000011 -1160.08210423 13 1.155558767770e+03 -4.782685565651e+03 1.449292759094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 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 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 -76.458225 -24.310410 -24.307798 -24.302228 -24.301400 -18.794893 -18.793663 -18.790757 -10.099943 -10.099599 -9.993711 -9.969249 -9.967302 -6.428074 -4.646077 -4.645193 -4.639318 -1.170481 -1.151392 -1.113822 -1.106189 -0.980305 -0.940796 -0.910278 -0.754748 -0.702688 -0.668666 -0.594954 -0.577022 -0.558845 -0.531061 -0.522852 -0.507117 -0.489458 -0.472539 -0.459755 -0.453255 -0.436123 -0.426826 -0.401163 -0.396967 -0.377774 -0.375114 -0.369096 -0.364861 -0.359961 -0.355136 -0.350870 -0.343508 -0.322935 -0.306838 -0.297991 -0.287537 -0.265354 -0.246874 -0.238074 -0.053606 -0.048703 -0.026281 -0.020336 0.004257 0.039290 0.057153 0.061848 0.084081 0.100267 0.102493 0.113432 0.121740 0.123402 0.137279 0.145637 0.170168 0.176800 0.187441 0.214617 0.245492 0.250339 0.269115 0.278700 0.290772 0.295781 0.298678 0.306036 0.311989 0.318792 0.328298 0.344589 0.374355 0.382049 0.405579 0.415800 0.437421 0.462729 0.498735 0.624270 0.641265 0.671247 0.703659 0.705209 0.757145 0.770805 0.789631 0.797230 0.802320 0.824872 0.863471 0.871893 0.881637 0.890300 0.909493 0.923647 0.945833 0.958530 0.979007 1.002984 1.024145 1.033526 1.049766 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74281 1.22641 0.96482 1.01777 1.14149 0.70815 1.82312 1.82625 1.82615 0.16839 0.16727 0.16730 0.45147 0.49805 0.49420 0.18857 0.27039 0.25550 1.13103 0.86126 1.02856 0.92177 1.41539 1.29621 1.19445 0.49286 0.45156 0.38750 1.13103 0.86126 1.02916 0.92251 1.38981 1.13153 1.38474 0.47787 0.35417 0.48615 1.13103 0.86128 1.03003 0.91973 1.33395 1.30883 1.26389 0.45433 0.43179 0.42590 1.13103 0.86130 1.02751 0.92182 1.40597 1.36386 1.13640 0.50308 0.47082 0.36608 1.13248 0.85931 0.94532 0.94104 0.96625 1.14482 1.27152 0.26530 0.45469 0.51512 1.13252 0.85927 0.95087 0.94380 1.09043 1.21459 1.06893 0.38861 0.47046 0.39709 1.13256 0.85921 0.95338 0.95321 1.20890 1.11797 1.03675 0.47119 0.41154 0.35182 1.17476 0.81381 0.80220 0.36314 0.92100 0.66375 0.78138 0.03752 0.02307 0.06923 1.17434 0.81429 0.74454 0.61830 0.73057 0.98485 0.90034 0.04737 0.23012 0.11133 1.17446 0.81423 0.75270 0.59805 0.88822 0.97499 0.71083 0.09953 0.20350 0.05286 1.17444 0.81420 0.75091 0.61694 0.86302 0.81053 0.90743 0.13131 0.12874 0.14213 1.17472 0.81395 0.79782 0.47455 0.88541 0.88297 0.63519 0.07286 0.13925 0.03904 0.50599 0.25223 0.50892 0.24354 0.51117 0.25395 0.51388 0.25790 0.51156 0.24504 0.51116 0.23611 0.50947 0.26388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P F F F F O O O C C C C C H H H H H H H 1.061893 -0.180584 -0.168220 -0.160758 -0.187859 -0.495864 -0.516575 -0.496541 0.350147 -0.356059 -0.269373 -0.339659 0.084243 0.241777 0.247538 0.234882 0.228224 0.243393 0.252738 0.226656 0.00000 4.69773688e-01 1.04979467e+00 -1.72229654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1940 2.6683 -0.4378 2.9559 -73.2471 -84.4011 -81.4947 -6.5727 10.4600 2.8202 6.4672 -4.6868 -1.7804 -6.5727 10.4600 2.8202 -23.4876 112.2112 37.0549 -26.9043 62.4774 48.0367 -19.3617 35.6904 4.9246 10.2359 -2967.3659 -393.9678 -486.4299 -88.0786 72.6573 -0.1349 -4.0413 -40.8810 -13.8657 -593.3702 -640.1625 -152.7283 1.9587 -24.4777 -12.0984 0 -1160.0821042 1.947E-9 7.996E-5 4.8082167,-3.4845256,-1.3236911,-4.8866542,7.7767811,2.0967554 C01[X(C5H7F4O3P1)] 0.4697737 1.0497947 -0.1722297 @ 0.000053631 -0.000113549 0.000117521 0.000017577 -0.000126698 -0.000113019 0.000053173 -0.000149831 0.000009413 -0.000023198 -0.000020617 0.000051648 -0.000003768 0.000003199 0.000020970 -0.000049587 0.000135001 -0.000004748 -0.000055477 -0.000032649 0.000036159 -0.000011220 0.000084580 -0.000236358 -0.000096442 0.000249641 0.000128286 -0.000011521 -0.000017536 -0.000021144 0.000102484 0.000153131 -0.000115708 -0.000043319 -0.000139653 0.000173569 0.000062772 -0.000005018 -0.000069655 0.000024499 0.000005931 0.000023072 0.000011296 0.000018027 0.000038259 -0.000020295 0.000005394 0.000007819 -0.000025970 -0.000021069 0.000006110 0.000025202 -0.000005738 -0.000032963 0.000017125 0.000000075 -0.000034949 -0.000026960 -0.000022621 0.000015718 215.01907379999994 AuxInfo=1/0/N:11,12,10,13,9,4,5,2,3,7,8,6,1/E:(1,2)(6,7)(8,9)(10,11)/rA:20PFFFFOOOCCCCCHHHHHHH/rB:;;;;s1;s1;s1;s2s3;s6s9;s7;s8s11;s4s5s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000145514 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H7F4O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.01907379999994 0 1 AuxInfo=1/0/N:11,12,10,13,9,4,5,2,3,7,8,6,1/E:(1,2)(6,7)(8,9)(10,11)/rA:20PFFFFOOOCCCCCHHHHHHH/rB:;;;;s1;s1;s1;s2s3;s6s9;s7;s8s11;s4s5s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21444.inp" -scrdir="/scratch/" chk=000145514-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 000145514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 19 19 19 19 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 1 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 (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| 0.000243 0.000076 0.049649 0.021976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.034371e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.7519648112 152 352 152 56 56 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.01907379999994 AuxInfo=1/0/N:11,12,10,13,9,4,5,2,3,7,8,6,1/E:(1,2)(6,7)(8,9)(10,11)/rA:20PFFFFOOOCCCCCHHHHHHH/rB:;;;;s1;s1;s1;s2s3;s6s9;s7;s8s11;s4s5s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.113903 0.000000 3.271700 2.293703 0.000000 5.802080 2.946146 2.691554 0.000000 5.186031 3.628055 3.026079 2.298776 0.000000 1.813106 2.836598 2.929808 4.909494 4.256774 0.000000 1.766554 5.150704 4.881055 7.302427 6.634185 2.599557 0.000000 1.767258 4.025264 3.335500 5.935010 5.995894 2.772263 2.544619 0.000000 3.578485 1.433409 1.427117 2.441009 2.427612 2.472635 4.929204 3.951213 0.000000 2.821264 2.447440 2.416041 3.801913 2.843947 1.449750 3.951334 3.808459 1.537519 0.000000 2.705216 5.388188 5.380961 7.816544 7.545507 3.408041 1.494897 2.421684 5.516251 4.842620 0.000000 2.652498 4.369831 4.413390 6.793111 6.931703 3.155126 2.446702 1.494483 4.689613 4.442030 1.544381 0.000000 5.000640 2.380014 2.435722 1.413354 1.434302 3.862493 6.383216 5.458902 1.549176 2.593750 7.049324 6.231238 0.000000 2.915179 3.377583 2.631019 4.007363 2.543638 2.139098 4.212503 4.184071 2.148866 1.108330 5.314428 5.051819 2.851095 0.000000 3.690030 2.755156 3.367416 4.155457 3.036247 2.056013 4.487243 4.707455 2.172244 1.104329 5.377298 5.100353 2.793563 1.799328 0.000000 3.529956 5.689537 6.067015 8.325230 8.034694 3.790544 2.098613 3.365105 5.979861 5.232321 1.101555 2.214096 7.475956 5.819070 5.564298 0.000000 3.284081 6.343447 6.084840 8.634276 8.363602 4.349826 2.108798 2.878251 6.398129 5.748917 1.104556 2.208167 7.934703 6.096793 6.358233 1.813202 0.000000 3.584378 5.043909 5.044556 7.385619 7.764804 4.207761 3.383717 2.088920 5.478753 5.424136 2.220771 1.100122 6.989926 6.027086 6.114369 2.804851 2.460383 0.000000 3.016688 3.619043 4.202894 6.296996 6.542832 2.839544 2.909641 2.121279 4.197641 4.041172 2.209506 1.104360 5.693877 4.847704 4.543958 2.456819 3.112057 1.815594 0.000000 5.655587 2.561843 3.383098 2.054675 2.067744 4.248685 6.844765 6.132062 2.215263 3.008242 7.474659 6.700824 1.104022 3.444490 2.797375 7.754597 8.438176 7.485820 6.017963 0.000000 C5H7F4O3P 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 0 215.01907379999994 AuxInfo=1/0/N:11,12,10,13,9,4,5,2,3,7,8,6,1/E:(1,2)(6,7)(8,9)(10,11)/rA:20PFFFFOOOCCCCCHHHHHHH/rB:;;;;s1;s1;s1;s2s3;s6s9;s7;s8s11;s4s5s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.6524327 0.3336610 0.3152575 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= 4656 NPrTT= 23729 LenC2= 4146 LenP2D= 13701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.82D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1159.79770393469 -1159.68815033194 0.109553602753 -1160.06944631085 -0.381295978912 -1160.06801343396 0.001432876897 -1160.07878851339 -0.010775079434 -1160.08197521362 -0.003186700233 -1160.08206599705 -0.000090783432 -1160.08208036135 -0.000014364300 -1160.08207716420 0.000003197152 -1160.08207712708 0.000000037123 -1160.08207744424 -0.000000317159 -1160.08207752179 -0.000000077555 -1160.08207754336 -0.000000021568 -1160.08207754417 -0.000000000805 -1160.08207754420 -0.000000000030 -1160.08207754422 -0.000000000026 -1160.08207754420 0.000000000020 -1160.08207754 17 1.155558917625e+03 -4.782685913204e+03 1.449292953223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407907. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.53D-15 1.59D-09 XBig12= 1.19D+02 3.86D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.53D-15 1.59D-09 XBig12= 3.58D+01 9.47D-01. 60 vectors produced by pass 2 Test12= 8.53D-15 1.59D-09 XBig12= 1.87D-01 6.04D-02. 60 vectors produced by pass 3 Test12= 8.53D-15 1.59D-09 XBig12= 2.01D-04 1.66D-03. 49 vectors produced by pass 4 Test12= 8.53D-15 1.59D-09 XBig12= 4.98D-08 2.36D-05. 6 vectors produced by pass 5 Test12= 8.53D-15 1.59D-09 XBig12= 3.27D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 8.53D-15 1.59D-09 XBig12= 8.81D-16 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.272 -8.385 79.817 1.202 0.392 71.506 159.809 -10.112 147.411 0.637 -5.867 137.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT603.900S 2017-07-21T16:22:30.000+02:00 -76.45822 -24.31041 -24.30780 -24.30224 -24.30140 -18.79488 -18.79365 -18.79076 -10.09995 -10.09960 -9.99371 -9.96924 -9.96730 -6.42807 -4.64607 -4.64518 -4.63931 -1.17048 -1.15140 -1.11382 -1.10619 -0.98030 -0.94079 -0.91028 -0.75475 -0.70269 -0.66866 -0.59495 -0.57702 -0.55884 -0.53106 -0.52285 -0.50712 -0.48946 -0.47254 -0.45975 -0.45325 -0.43612 -0.42682 -0.40116 -0.39697 -0.37777 -0.37511 -0.36910 -0.36487 -0.35996 -0.35514 -0.35088 -0.34351 -0.32294 -0.30684 -0.29799 -0.28753 -0.26535 -0.24687 -0.23807 -0.05360 -0.04870 -0.02628 -0.02034 0.00426 0.03930 0.05717 0.06185 0.08409 0.10028 0.10249 0.11343 0.12175 0.12341 0.13729 0.14564 0.17017 0.17680 0.18744 0.21462 0.24553 0.25034 0.26914 0.27872 0.29078 0.29577 0.29869 0.30606 0.31197 0.31880 0.32829 0.34459 0.37435 0.38207 0.40560 0.41582 0.43744 0.46273 0.49874 0.62427 0.64128 0.67126 0.70367 0.70521 0.75715 0.77081 0.78963 0.79726 0.80233 0.82488 0.86349 0.87190 0.88164 0.89030 0.90949 0.92366 0.94584 0.95853 0.97902 1.00298 1.02415 1.03352 1.04977 1.06170 1.07588 1.08422 1.13035 1.14154 1.15332 1.17287 1.19169 1.20769 1.52743 1.56743 1.69824 1.73414 1.84318 1.96721 2.04271 4.61343 4.63408 4.71240 6.21599 22.25453 22.43046 22.44007 22.51178 22.55633 41.43651 41.44280 41.54361 52.86369 52.92454 52.96189 52.99858 166.56565 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 P F F F F O O O C C C C C H H H H H H H 1.061834 -0.180603 -0.168234 -0.160774 -0.187850 -0.495884 -0.516566 -0.496557 0.350131 -0.355925 -0.269272 -0.339656 0.084300 0.241743 0.247516 0.234843 0.228195 0.243392 0.252730 0.226639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P F F F F O O O C C C C C 1.061834 -0.180603 -0.168234 -0.160774 -0.187850 -0.495884 -0.516566 -0.496557 0.350131 0.133334 0.193765 0.156467 0.310939 0.00000 -5.04104991e-01 -2.48001634e-01 1.01808101e+00 1.11271809e+02 -8.38517850e+00 7.98170783e+01 1.20228534e+00 3.91822775e-01 7.15055252e+01 -11.8939 -0.0017 -0.0006 0.0012 2.5255 8.8356 21.2744 30.5072 45.3491 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 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|A|A|A 20.6610 30.2127 45.3065 54.1150 88.0815 133.1987 165.7382 205.3754 218.6002 240.6197 271.0124 311.1494 323.0848 383.3672 390.7619 478.7666 516.6331 540.8199 567.6975 576.6676 597.0920 667.3139 686.6897 770.6504 827.4360 865.3187 886.8139 943.9159 977.2148 980.1462 987.6631 1035.3859 1070.2280 1093.3886 1136.1330 1154.9868 1159.2687 1191.3750 1262.7532 1297.0736 1314.2215 1324.0754 1336.0711 1369.3401 1436.1190 1459.3104 1467.1631 2993.2493 3021.7166 3030.1880 3070.1144 3080.7367 3102.7397 3124.2116 6.4865 8.3449 8.5729 11.1557 4.2389 5.6195 5.3759 3.9163 7.0103 11.3022 12.5347 7.4689 4.9885 5.0783 5.6521 10.1943 9.5349 10.6203 5.4257 9.6342 4.1769 12.2911 6.7940 6.2931 2.1941 4.5065 3.1512 2.8366 6.0337 6.7196 5.8832 6.5005 2.7167 1.5531 4.1516 4.5522 1.1262 1.2299 1.2386 1.1788 1.2274 1.1961 1.3852 1.2858 1.0777 1.0896 1.0920 1.0608 1.0604 1.0616 1.1006 1.0891 1.1048 1.1079 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