Gaussian 09 GINC-KIMIK2155 CBGUSER 000151459 EM64L-G09RevD.01 2-Sep-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 182.1334999999999 0 1 AuxInfo=1/0/N:7,9,11,8,12,10,6,4,5,2,3,1/CRV:5.3,6.3,9.1,11.1/rA:23SOO1OO1NCCCC3CC3HHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s3s8;s1;s4s5s11;s7;s7;s8;s9;s9;s6;s6;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24840.inp" -scrdir="/scratch/" chk=000151459.chk nprocshared=12 mem=21GB #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 000151459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 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 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 R22 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 11 11 11 9 11 10 22 10 12 23 12 8 18 19 8 9 13 14 10 15 16 17 12 20 21 1.8173 1.8071 1.3582 0.9809 1.2247 1.3571 0.981 1.2244 1.4663 1.0196 1.0195 1.5354 1.5315 1.0958 1.1001 1.5183 1.0945 1.0946 1.0954 1.5017 1.0937 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 12 8 8 18 8 8 8 9 9 13 6 6 6 7 7 10 1 1 1 7 7 16 2 2 3 1 1 1 12 12 20 4 4 5 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 11 22 23 18 19 19 9 13 14 13 14 14 7 10 15 10 15 15 7 16 17 16 17 17 3 8 8 12 20 21 20 21 21 5 11 11 98.2981 111.8876 111.9032 109.5478 109.5119 106.0874 115.5367 110.3158 108.5476 110.7155 106.2836 104.7825 109.2161 106.5052 107.9216 111.1533 112.124 109.7092 113.1716 108.0548 108.5468 110.527 109.7579 106.542 122.6179 112.3381 125.0317 109.4119 108.9885 111.9282 109.3962 106.6862 110.3826 123.297 112.7155 123.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D43 D44 D45 D46 11 11 11 9 9 9 22 22 23 23 18 18 18 19 19 19 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 6 6 7 7 15 15 1 1 20 20 21 21 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 11 11 11 10 10 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 7 16 17 12 20 21 3 8 5 11 7 10 15 7 10 15 6 10 15 6 10 15 6 10 15 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 4 5 4 5 4 5 60.1406 -177.1285 -61.963 -179.9981 60.4221 -61.9612 -0.5552 -179.3411 -0.2676 -179.5604 175.4411 -64.4358 53.3073 59.4785 179.6017 -62.6552 176.4546 59.2306 -63.9762 -57.0394 -174.2634 62.5298 57.2407 -59.9833 176.8099 58.874 -62.4741 -179.7018 -67.4292 171.2228 53.995 179.3263 57.9783 -59.2494 144.8521 -33.899 -96.2838 84.9651 28.2969 -150.4543 -150.8428 29.8701 -31.5143 149.1986 87.8928 -91.3943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 24155 LenC2= 4436 LenP2D= 14726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.06D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00033 0.00204 0.00285 0.00355 0.00400 0.00731 0.02045 0.02234 0.02264 0.03247 0.03837 0.04288 0.04735 0.04929 0.05120 0.05244 0.05909 0.06343 0.06693 0.07497 0.08725 0.10724 0.11701 0.12601 0.13861 0.14165 0.15378 0.16015 0.16107 0.16566 0.17930 0.18980 0.20053 0.22034 0.22324 0.23827 0.24370 0.25014 0.25310 0.25574 0.27056 0.28682 0.30553 0.31229 0.32233 0.33162 0.33739 0.34135 0.34253 0.34404 0.34572 0.34921 0.36142 0.40321 0.44218 0.44550 0.46322 0.50477 0.51260 0.51794 0.89485 0.92845 RFO step: Lambda=-7.44650381D-09. 1 2 0.00146023 0.00000079 0.00000050 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D43 D44 D45 D46 3.58604 3.56423 2.65252 1.88363 2.36471 2.65559 1.88200 2.35514 2.77626 1.94205 1.93882 2.94688 2.90743 2.08834 2.09783 2.91098 2.09051 2.08315 2.08660 2.86262 2.08448 2.08749 1.70698 1.91186 1.90533 1.96619 1.97841 1.92804 2.01050 1.83714 1.91697 1.93466 1.89980 1.85847 1.92056 1.96079 1.90434 1.92030 1.86690 1.88820 1.99345 1.80495 1.87885 1.94912 1.93259 1.89845 2.12666 1.95813 2.19833 1.92895 1.91935 1.92342 1.91034 1.89144 1.88967 2.13811 1.91273 2.23219 1.18237 -2.97890 -0.97125 2.96771 0.85661 -1.22530 0.00836 3.13822 0.01768 -3.10633 -1.23604 0.90999 3.00386 2.84162 -1.29554 0.79834 -2.79441 1.31916 -0.72793 -0.65790 -2.82752 1.40858 1.33651 -0.83311 -2.88021 1.04870 -0.99170 -3.11016 -1.03464 -3.07504 1.08968 -3.07313 1.16966 -0.94881 2.79132 -0.36259 -1.34570 1.78358 0.68810 -2.46580 -2.89521 0.26518 -0.77877 2.38162 1.27865 -1.84414 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00010 0.00004 0.00005 0.00004 0.00004 -0.00001 -0.00002 -0.00010 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00001 -0.00007 -0.00016 -0.00020 -0.00017 0.00003 0.00015 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00006 0.00003 -0.00006 0.00010 0.00004 -0.00004 0.00004 -0.00013 0.00005 0.00005 -0.00001 0.00004 -0.00003 -0.00007 0.00002 -0.00008 0.00003 0.00001 0.00008 0.00001 0.00001 -0.00003 -0.00057 -0.00074 -0.00069 -0.00024 -0.00025 -0.00032 -0.00002 -0.00008 -0.00006 0.00012 -0.00008 -0.00005 0.00004 0.00038 0.00041 0.00050 0.00098 0.00096 0.00086 0.00091 0.00090 0.00079 0.00102 0.00100 0.00090 -0.00024 -0.00012 -0.00013 -0.00018 -0.00006 -0.00007 -0.00018 -0.00006 -0.00007 0.00045 0.00038 0.00044 0.00038 0.00045 0.00039 0.00053 0.00072 0.00053 0.00072 0.00065 0.00084 -0.00003 0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00008 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00051 -0.00048 -0.00047 -0.00022 -0.00017 -0.00017 0.00001 -0.00004 -0.00004 -0.00008 0.00000 0.00003 0.00000 0.00003 0.00005 0.00002 0.00041 0.00037 0.00042 0.00043 0.00039 0.00044 0.00046 0.00042 0.00047 0.00021 0.00015 0.00018 0.00019 0.00012 0.00015 0.00017 0.00011 0.00013 0.00026 0.00021 0.00033 0.00028 0.00028 0.00023 -0.00025 -0.00029 -0.00035 -0.00039 -0.00028 -0.00032 -0.00003 0.00009 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00013 0.00003 0.00004 0.00004 0.00007 -0.00001 -0.00003 -0.00013 0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00006 -0.00002 0.00002 -0.00009 -0.00015 -0.00021 -0.00016 0.00005 0.00014 0.00001 -0.00006 0.00004 0.00003 0.00002 -0.00007 0.00001 -0.00007 0.00007 0.00007 -0.00001 0.00001 -0.00014 0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00007 -0.00006 -0.00007 0.00004 0.00005 0.00012 0.00001 0.00002 -0.00003 -0.00108 -0.00121 -0.00116 -0.00046 -0.00042 -0.00049 -0.00001 -0.00012 -0.00010 0.00004 -0.00008 -0.00003 0.00003 0.00041 0.00046 0.00052 0.00139 0.00133 0.00128 0.00134 0.00128 0.00123 0.00148 0.00142 0.00137 -0.00003 0.00003 0.00005 0.00001 0.00007 0.00009 -0.00002 0.00005 0.00006 0.00070 0.00059 0.00077 0.00066 0.00073 0.00062 0.00028 0.00043 0.00018 0.00033 0.00038 0.00053 3.58601 3.56432 2.65254 1.88361 2.36470 2.65556 1.88200 2.35514 2.77639 1.94209 1.93886 2.94692 2.90750 2.08832 2.09780 2.91084 2.09053 2.08317 2.08658 2.86263 2.08447 2.08747 1.70704 1.91184 1.90535 1.96610 1.97826 1.92783 2.01033 1.83719 1.91711 1.93467 1.89974 1.85851 1.92059 1.96082 1.90427 1.92032 1.86683 1.88828 1.99352 1.80494 1.87887 1.94898 1.93261 1.89849 2.12666 1.95813 2.19832 1.92888 1.91929 1.92335 1.91038 1.89150 1.88979 2.13812 1.91275 2.23216 1.18129 -2.98011 -0.97241 2.96725 0.85619 -1.22578 0.00835 3.13810 0.01758 -3.10629 -1.23612 0.90997 3.00390 2.84203 -1.29507 0.79886 -2.79301 1.32049 -0.72666 -0.65655 -2.82623 1.40981 1.33799 -0.83169 -2.87884 1.04867 -0.99167 -3.11011 -1.03464 -3.07497 1.08976 -3.07315 1.16970 -0.94875 2.79202 -0.36200 -1.34493 1.78424 0.68883 -2.46519 -2.89493 0.26561 -0.77859 2.38195 1.27903 -1.84362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.004263 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.899425e-08 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 R22 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 11 11 11 9 11 10 22 10 12 23 12 8 18 19 8 9 13 14 10 15 16 17 12 20 21 1.8977 1.8861 1.4037 0.9968 1.2513 1.4053 0.9959 1.2463 1.4691 1.0277 1.026 1.5594 1.5385 1.1051 1.1101 1.5404 1.1062 1.1024 1.1042 1.5148 1.1031 1.1047 -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 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 9 10 12 8 8 18 8 8 8 9 9 13 6 6 6 7 7 10 1 1 1 7 7 16 2 2 3 1 1 1 12 12 20 4 4 5 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 11 22 23 18 19 19 9 13 14 13 14 14 7 10 15 10 15 15 7 16 17 16 17 17 3 8 8 12 20 21 20 21 21 5 11 11 97.8029 109.5416 109.1674 112.6543 113.3545 110.4684 115.1929 105.2606 109.8343 110.8479 108.8504 106.4827 110.0399 112.3451 109.1105 110.0252 106.9657 108.186 114.2165 103.4159 107.6504 111.6763 110.729 108.773 121.8487 112.1923 125.9552 110.5205 109.9706 110.204 109.4547 108.3717 108.27 122.5048 109.5912 127.8951 -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 = 0.0|-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 D42 D43 D44 D45 11 11 11 9 9 9 22 22 23 23 18 18 18 19 19 19 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 6 6 7 7 15 15 1 1 20 20 21 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 9 9 9 11 11 11 10 10 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 7 16 17 12 20 21 3 8 5 11 7 10 15 7 10 15 6 10 15 6 10 15 6 10 15 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 4 5 4 5 4 67.7446 -170.6783 -55.6486 170.0373 49.0804 -70.2045 0.479 179.8066 1.0128 -177.9795 -70.8196 52.1388 172.1087 162.813 -74.2287 45.7413 -160.1076 75.5823 -41.7075 -37.6947 -162.0047 80.7054 76.5762 -47.7338 -165.0236 60.0862 -56.82 -178.1992 -59.2807 -176.1869 62.4339 -176.0774 67.0164 -54.3628 159.9307 -20.775 -77.1027 102.1916 39.4255 -141.2802 -165.8832 15.1937 -44.62 136.4569 73.2614 -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 = 0.0|-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 0 0 182.1334999999999 AuxInfo=1/0/N:7,9,11,8,12,10,6,4,5,2,3,1/CRV:5.3,6.3,9.1,11.1/rA:23SOO1OO1NCCCC3CC3HHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s3s8;s1;s4s5s11;s7;s7;s8;s9;s9;s6;s6;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535243 0.000000 4.978464 2.266708 0.000000 3.885355 7.106936 8.324941 0.000000 2.949573 5.653598 7.301255 2.272717 0.000000 4.633432 3.528687 2.756899 6.838160 6.192630 0.000000 2.799740 3.274668 3.241414 5.452374 5.087457 2.447343 0.000000 3.282822 2.391193 2.437210 6.042562 5.193062 1.466347 1.535357 0.000000 1.817317 3.264493 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0.01753 -0.00263 -0.00781 0.00144 0.00369 -0.00084 -0.00729 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 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 21 H 1S 2S 22 H 1S 2S 23 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74104 1.22736 0.97747 1.00830 1.07747 0.85937 1.79404 1.79542 1.80716 0.21151 0.21166 0.20937 0.64531 0.65992 0.81415 0.43596 0.49268 0.74817 1.13230 0.85940 0.95350 0.86703 1.20643 1.01232 1.25572 0.40852 0.19415 0.49877 1.13250 0.85917 0.97830 0.83270 1.07566 1.30486 1.01191 0.20643 0.43789 0.34933 1.13229 0.85944 0.95261 0.86510 1.01423 1.22922 1.23401 0.20234 0.45348 0.45600 1.13251 0.85918 0.97768 0.83950 1.29599 1.04781 1.04867 0.44261 0.27942 0.28108 1.15942 0.83092 0.84581 0.82413 1.08206 0.93361 1.04010 0.33348 0.17985 0.30766 1.17426 0.81418 0.72602 0.60693 0.91731 0.88739 0.87100 0.18902 0.13431 0.11746 1.17428 0.81412 0.73441 0.57317 0.88842 0.82878 0.90844 0.06470 0.01531 0.13901 1.17424 0.81420 0.71224 0.79283 0.88235 0.90203 0.90130 0.21086 0.17270 0.18284 1.17460 0.81387 0.81186 0.21477 0.89487 0.83623 0.73066 0.11101 0.10524 0.18128 1.17414 0.81420 0.71770 0.78450 0.88137 0.90308 0.94733 0.13233 0.14861 0.24164 1.17457 0.81399 0.80929 0.17975 0.85209 0.79334 0.82012 0.09049 0.12121 0.12471 0.51970 0.25484 0.51066 0.22167 0.51728 0.22639 0.51268 0.20344 0.51447 0.21167 0.51029 0.22534 0.51117 0.23272 0.50838 0.20236 0.51016 0.21597 0.47837 0.14306 0.47592 0.13700 2.3862 -1.6387 -0.0746 2.8957 -83.4196 -77.2972 -74.0243 -14.4804 -3.5198 -4.9999 -5.1725 0.9498 4.2228 -14.4804 -3.5198 -4.9999 140.7756 0.0463 19.1084 -31.8066 23.4908 32.0048 -24.9966 -16.2152 12.1905 -6.1071 -2773.1089 -487.2951 -390.5089 -175.4263 77.1276 -94.4986 8.4801 -5.0733 6.5815 -597.9989 -553.9490 -150.6226 -33.9827 -6.5945 -8.5206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.1334999999999 AuxInfo=1/0/N:7,9,11,8,12,10,6,4,5,2,3,1/CRV:5.3,6.3,9.1,11.1/rA:23SOO1OO1NCCCC3CC3HHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s3s8;s1;s4s5s11;s7;s7;s8;s9;s9;s6;s6;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.923296 0.000000 5.479711 2.321595 0.000000 4.051751 7.798153 8.814858 0.000000 3.063787 6.757873 8.194810 2.326010 0.000000 4.511886 3.710189 2.885906 6.765825 6.508873 0.000000 2.891949 3.125652 3.419190 5.632364 5.504894 2.481993 0.000000 3.381619 2.444699 2.490457 6.368153 5.841317 1.469134 1.559423 0.000000 1.897652 3.149141 4.315444 5.194182 4.818990 3.852668 1.538544 2.615621 0.000000 4.254359 1.403652 1.251350 7.720425 6.988516 2.500407 2.539659 1.540422 3.247626 0.000000 1.886109 5.451850 6.513332 2.386861 2.483373 4.798132 3.351081 4.132505 2.851376 5.394784 0.000000 2.802718 6.601225 7.816529 1.405279 1.246288 5.982305 4.813898 5.395597 4.237444 6.657661 1.514834 0.000000 3.095322 4.139238 4.233634 4.956683 5.182935 2.500585 1.105100 2.135471 2.190562 3.438054 2.898052 4.336799 0.000000 3.858200 3.404623 3.225874 6.477501 6.530940 2.877063 1.110124 2.199759 2.168682 2.687261 4.267776 5.769937 1.774759 0.000000 2.791715 2.553410 3.264725 5.878736 5.031511 2.108627 2.159248 1.106248 2.700993 2.158793 3.709701 4.772880 2.571806 3.073678 0.000000 2.405615 2.467617 4.010478 6.120531 5.457410 4.279518 2.198910 2.875400 1.102357 2.963114 3.794960 5.059541 3.114184 2.573499 2.958761 0.000000 2.467986 4.113512 5.139220 5.048126 5.050041 4.648940 2.188362 3.563028 1.104181 4.187176 2.927929 4.306707 2.557474 2.478119 3.747077 1.793835 0.000000 5.270699 4.059613 2.670579 7.486868 7.405049 1.027689 2.808841 2.092264 4.297493 2.697451 5.515512 6.789387 2.872478 2.799407 2.985993 4.668623 4.971803 0.000000 5.009474 4.002557 3.155429 7.224084 6.770115 1.025978 3.388103 2.099054 4.623981 2.871687 5.367407 6.390523 3.414302 3.855899 2.369457 4.965447 5.508260 1.687067 0.000000 2.489033 5.877467 6.859779 2.532370 3.246896 5.297475 3.501961 4.618623 2.899823 5.804657 1.103061 2.150470 3.028154 4.202283 4.413280 3.882683 2.553711 5.862942 6.006682 0.000000 2.493349 5.448014 6.148402 2.738763 3.087382 4.050614 3.066936 3.691914 3.109045 5.122386 1.104652 2.137709 2.344605 3.994049 3.358174 4.126219 3.331607 4.767669 4.596537 1.789130 0.000000 4.840959 0.996773 2.400571 8.767563 7.683661 4.445247 3.981374 3.312657 3.991291 1.974786 6.416832 7.561716 5.027854 4.068644 3.504808 3.173759 4.865430 4.650269 4.673935 6.797351 6.435838 0.000000 4.760591 8.558380 9.654899 0.995911 2.404581 7.573671 6.552470 7.192669 6.072830 8.537326 3.259369 1.971208 5.895278 7.432988 6.614461 6.948167 5.961793 8.339506 7.951503 3.482772 3.613588 9.524723 0.000000 1.7341198 0.3132431 0.2932022 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 24155 LenC2= 4366 LenP2D= 14398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.31D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -987.791356797619 -987.692211532894 0.099145264725 -988.006068677178 -0.313857144284 -987.891104198388 0.114964478790 -988.106765413630 -0.215661215242 -988.137368240936 -0.030602827306 -988.137639181476 -0.000270940540 -988.137855877727 -0.000216696250 -988.137881250615 -0.000025372888 -988.137882059835 -0.000000809220 -988.137974293714 -0.000092233879 -988.137974564150 -0.000000270436 -988.137974544092 0.000000020058 -988.137974599632 -0.000000055540 -988.137974601852 -0.000000002220 -988.137974602372 -0.000000000520 -988.137974602416 -0.000000000044 -988.137974602404 0.000000000013 -988.137974602 18 9.853487985564e+02 -3.990598322971e+03 1.186814620602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943671. IVT= 88796 IEndB= 88796 NGot= 2818572288 MDV= 2754350018 LenX= 2754350018 LenY= 2754327077 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.38822824e-01 -6.44721738e-01 -2.93339357e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001336307 0.039674766 0.012494473 0.023708175 0.020490790 0.007873889 -0.036848742 -0.004883963 -0.011361156 0.013197358 -0.022642426 -0.017326145 0.004758643 0.028431211 0.029925375 -0.001903299 -0.013470506 0.003276911 -0.007097079 0.002989065 -0.011221140 -0.000937348 -0.004485440 0.004225730 -0.008842283 -0.013548223 -0.007164093 0.015710004 -0.012490754 0.002439898 0.016604306 -0.014188534 -0.006987548 -0.016592178 -0.002398926 -0.010474466 0.005276094 -0.004401714 0.004264675 -0.006730206 -0.003200723 0.000849557 0.011188375 0.015067250 -0.002719802 -0.001169608 0.006512763 0.001727344 0.001519194 -0.003619156 -0.006300263 -0.011293545 0.000904504 0.006725388 0.005430078 -0.010816241 -0.004006330 0.001724172 -0.007845483 -0.003370692 -0.004590414 -0.007443939 0.001570006 -0.009999582 0.007333210 -0.002082625 0.008224193 0.004032471 0.007641015 0.039674766 0.012296492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -988.164971010119 -988.165093398801 -0.000122388681 -988.165092241343 0.000001157457 -988.165095106590 -0.000002865246 -988.165130394339 -0.000035287749 -988.165129361910 0.000001032429 -988.165130680761 -0.000001318851 -988.165130671874 0.000000008886 -988.165130689975 -0.000000018101 -988.165130690149 -0.000000000173 -988.165130690264 -0.000000000115 -988.165130690294 -0.000000000030 -988.165130690 12 9.844590090537e+02 -3.933743368007e+03 1.159012301939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943671. IVT= 88796 IEndB= 88796 NGot= 2818572288 MDV= 2754350018 LenX= 2754350018 LenY= 2754327077 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.084539 -18.820650 -18.820041 -18.778511 -18.776587 -13.986670 -10.052151 -10.041367 -9.955709 -9.948078 -9.932954 -9.917485 -7.684946 -5.708653 -5.703779 -5.693343 -1.026749 -1.024987 -0.948023 -0.945318 -0.823001 -0.752157 -0.713433 -0.662299 -0.620990 -0.576572 -0.546130 -0.518421 -0.477907 -0.460494 -0.441358 -0.439246 -0.434248 -0.418960 -0.413377 -0.404893 -0.383050 -0.372069 -0.366357 -0.351195 -0.346918 -0.340494 -0.324638 -0.311046 -0.286174 -0.284493 -0.277089 -0.244495 -0.243256 -0.197028 -0.196514 -0.062322 -0.059948 -0.005171 0.012424 0.028457 0.045613 0.056633 0.075309 0.102706 0.109035 0.121044 0.124525 0.134208 0.141738 0.154965 0.162398 0.169623 0.178341 0.193643 0.205479 0.218476 0.229280 0.242148 0.263683 0.267521 0.284960 0.292655 0.304754 0.307358 0.313665 0.323776 0.346804 0.363715 0.390128 0.400236 0.405575 0.432452 0.443467 0.457564 0.479096 0.485766 0.498813 0.514764 0.532192 0.567696 0.587358 0.590088 0.598575 0.620802 0.630013 0.647322 0.673847 0.694680 0.729091 0.743151 0.746386 0.772563 0.790495 0.806402 0.819717 0.830650 0.839370 0.867848 0.890657 0.941243 0.944463 0.971294 0.974502 1.007980 1.026600 1.065147 1.107050 1.123799 1.149853 1.199940 1.223473 1.266454 1.310630 1.417335 1.545541 1.590181 1.646336 1.687536 5.147685 5.167028 5.254434 7.401269 22.357371 22.372191 22.519419 22.587883 22.617271 22.642552 31.473104 41.435455 41.446623 41.503959 41.518695 191.637389 121.096320 29.116100 29.116350 29.117167 29.117227 22.049236 15.958050 15.957217 15.958797 15.955529 15.957573 15.957282 18.393514 17.453461 17.460924 17.474401 2.513581 2.510630 2.857867 2.851279 1.766314 1.649659 1.552188 1.777349 1.886177 1.731796 1.875257 1.794123 1.263798 1.549540 1.386857 1.345152 1.611672 2.255745 1.908604 1.499158 1.446569 1.688589 1.590996 1.925253 1.837401 1.927751 1.486351 1.550635 2.397081 2.356157 1.805789 2.446583 2.412391 1.781493 1.850572 2.279466 2.316935 1.951869 2.134003 1.588929 1.699793 1.318590 1.285042 1.223111 1.353882 1.359346 1.549223 2.155587 1.385396 2.092543 1.856565 1.448381 1.568617 1.564901 1.822374 1.401523 1.514021 1.938996 1.518195 1.463600 1.805925 1.458310 1.640068 1.393191 1.457929 1.372421 1.731178 2.260266 1.871981 1.732368 2.160359 2.270526 2.186418 2.629310 2.992894 2.725187 2.382783 2.199528 2.497163 2.273654 2.687337 2.524822 2.585495 2.392328 2.451664 2.522546 2.602364 2.380333 2.457253 2.492779 2.771663 2.794257 2.761898 2.629414 2.833493 2.773725 2.931112 2.864195 3.074737 3.220447 2.824226 2.848869 2.914284 2.763411 2.888881 2.760145 2.911828 2.681426 2.795430 2.764489 2.781729 2.984495 2.906960 3.377163 4.854509 4.811186 5.129034 5.144799 13.880684 13.844403 13.875177 29.712270 57.406122 57.407348 57.406117 57.387807 57.393566 57.378441 80.073236 105.855199 105.854356 105.844146 105.842728 495.175780 9.844590090537D+02 PT4013.500S Sat Sep 2 17:45:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O N C C C C C C H H H H H H H H H H H 0.283645 -0.388149 -0.188753 -0.398725 -0.204461 -0.537043 -0.437873 -0.140653 -0.745598 0.125598 -0.744895 0.220452 0.225454 0.267670 0.256329 0.283879 0.273865 0.264370 0.256115 0.289251 0.273873 0.378567 0.387080 0.00000 -13.98667 -10.05215 -10.04137 -9.95571 -9.94808 -9.93295 -9.91748 -7.68495 -5.70865 -5.70378 -5.69334 -1.02675 -1.02499 -0.94802 -0.94532 -0.82300 -0.75216 -0.71343 -0.66230 -0.62099 -0.57657 -0.54613 -0.51842 -0.47791 -0.46049 -0.44136 -0.43925 -0.43425 -0.41896 -0.41338 -0.40489 -0.38305 -0.37207 -0.36636 -0.35120 -0.34692 -0.34049 -0.32464 -0.31105 -0.28617 -0.28449 -0.27709 -0.24450 -0.24326 -0.19703 -0.19651 -0.06232 -0.05995 -0.00517 0.01242 0.02846 0.04561 0.05663 0.07531 0.10271 0.10904 0.12104 0.12452 0.13421 0.14174 0.15497 0.16240 0.16962 0.17834 0.19364 0.20548 0.21848 0.22928 0.24215 0.26368 0.26752 0.28496 0.29266 0.30475 0.30736 0.31367 0.32378 0.34680 0.36372 0.39013 0.40024 0.40557 0.43245 0.44347 0.45756 0.47910 0.48577 0.49881 0.51476 0.53219 0.56770 0.58736 0.59009 0.59858 0.62080 0.63001 0.64732 0.67385 0.69468 0.72909 0.74315 0.74639 0.77256 0.79049 0.80640 0.81972 0.83065 0.83937 0.86785 0.89066 0.94124 0.94446 0.97129 0.97450 1.00798 1.02660 1.06515 1.10705 1.12380 1.14985 1.19994 1.22347 1.26645 1.31063 1.41733 1.54554 1.59018 1.64634 1.68754 5.14768 5.16703 5.25443 7.40127 22.35737 22.37219 22.51942 22.58788 22.61727 22.64255 31.47310 41.43545 41.44662 41.50396 41.51870 191.63739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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0.61950 0.66813 0.78287 0.46202 0.57578 0.74782 1.13238 0.85935 0.95484 0.88745 1.16233 1.02202 1.25717 0.38474 0.24433 0.51141 1.13255 0.85916 0.97817 0.84497 1.08496 1.26486 1.02421 0.22704 0.43730 0.37790 1.13238 0.85937 0.95548 0.88928 1.01583 1.19237 1.23247 0.23244 0.43366 0.47535 1.13256 0.85913 0.98117 0.85082 1.27672 1.06535 1.02689 0.42530 0.29273 0.30283 1.15932 0.83113 0.83475 0.78035 1.15393 0.97534 0.94491 0.44785 0.27783 0.16051 1.17432 0.81418 0.72725 0.61690 0.89305 0.89098 0.86782 0.16041 0.13820 0.11019 1.17434 0.81413 0.73223 0.57449 0.87758 0.82528 0.89736 0.06752 0.04698 0.13556 1.17434 0.81421 0.71355 0.79651 0.85263 0.91065 0.87259 0.19992 0.18029 0.18762 1.17476 0.81386 0.81589 0.25967 0.91147 0.79351 0.69678 0.10384 0.09837 0.18725 1.17424 0.81423 0.71531 0.80074 0.84612 0.88548 0.94739 0.11405 0.17311 0.22830 1.17469 0.81399 0.81141 0.21722 0.86193 0.77839 0.77704 0.09674 0.09992 0.13106 0.51011 0.23003 0.51055 0.26667 0.50636 0.22885 0.50709 0.20020 0.51009 0.23092 0.49805 0.22215 0.50104 0.21912 0.50321 0.21430 0.50244 0.20454 0.47208 0.14961 0.47180 0.14496 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O N C C C C C C H H H H H H H H H H H 0.207164 -0.416011 -0.231109 -0.418626 -0.213501 -0.565914 -0.393292 -0.145479 -0.702295 0.144605 -0.698982 0.237606 0.259863 0.222782 0.264784 0.292708 0.258991 0.279799 0.279843 0.282490 0.293020 0.378311 0.383243 0.00000 -1.53047706e-01 -5.40470775e-01 -6.13325258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3890 -1.3737 -1.5589 2.1139 -76.8075 -80.6408 -75.1416 -12.1536 -2.3271 -3.2300 0.7225 -3.1108 2.3883 -12.1536 -2.3271 -3.2300 86.4527 8.5694 7.5478 -49.3725 -5.4409 1.2560 -27.0306 -7.5488 0.0882 -7.0569 -3239.2522 -544.2834 -308.3917 -268.2424 88.3994 -27.4729 32.1951 16.7623 18.4592 -624.7028 -659.0830 -147.7757 -60.9541 16.3368 2.6525 0 -988.1651307 8.247E-9 1.313E-5 0.5371258,-2.3127927,1.7756669,-9.0359129,-1.7301582,-2.4014282 C01 [X(C6H11N1O4S1)] -0.1530477 -0.5404708 -0.6133253 @ -0.000014950 0.000015910 -0.000006492 -0.000008532 0.000003046 0.000000068 0.000009839 -0.000016164 -0.000001064 -0.000004395 0.000019383 0.000006227 -0.000009340 0.000006571 -0.000002192 0.000017844 -0.000033069 0.000006433 -0.000013048 -0.000037904 -0.000001583 -0.000016549 0.000042431 -0.000013606 0.000018283 0.000011754 0.000003546 0.000005584 -0.000027615 0.000013566 0.000008347 -0.000029486 0.000000697 0.000016823 0.000024857 -0.000013584 0.000004175 0.000000893 -0.000001602 0.000005799 -0.000000166 0.000002223 0.000002049 -0.000002048 -0.000000358 -0.000012911 -0.000002161 0.000003842 -0.000004571 0.000003072 0.000001711 0.000000809 -0.000009975 0.000004954 -0.000000385 -0.000004681 0.000003465 -0.000001499 0.000017880 -0.000001301 0.000000586 0.000013293 -0.000000667 -0.000005571 -0.000014295 0.000001360 0.000001613 0.000018473 -0.000005645 182.1334999999999 AuxInfo=1/0/N:7,9,11,8,12,10,6,4,5,2,3,1/CRV:5.3,6.3,9.1,11.1/rA:23SOO1OO1NCCCC3CC3HHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s3s8;s1;s4s5s11;s7;s7;s8;s9;s9;s6;s6;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000151459 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.1334999999999 0 1 AuxInfo=1/0/N:7,9,11,8,12,10,6,4,5,2,3,1/CRV:5.3,6.3,9.1,11.1/rA:23SOO1OO1NCCCC3CC3HHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s3s8;s1;s4s5s11;s7;s7;s8;s9;s9;s6;s6;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26619.inp" -scrdir="/scratch/" chk=000151459-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 000151459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 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 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| 0.000418 0.000095 0.111644 0.035745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.839847e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.1069237013 150 344 150 51 51 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 23 23 23 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 0 0 182.1334999999999 AuxInfo=1/0/N:7,9,11,8,12,10,6,4,5,2,3,1/CRV:5.3,6.3,9.1,11.1/rA:23SOO1OO1NCCCC3CC3HHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s3s8;s1;s4s5s11;s7;s7;s8;s9;s9;s6;s6;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.923296 0.000000 5.479711 2.321595 0.000000 4.051751 7.798153 8.814858 0.000000 3.063788 6.757874 8.194811 2.326010 0.000000 4.511886 3.710190 2.885907 6.765824 6.508873 0.000000 2.891948 3.125651 3.419190 5.632364 5.504894 2.481993 0.000000 3.381619 2.444699 2.490457 6.368153 5.841318 1.469134 1.559423 0.000000 1.897651 3.149141 4.315444 5.194183 4.818990 3.852668 1.538544 2.615621 0.000000 4.254359 1.403652 1.251351 7.720425 6.988517 2.500407 2.539658 1.540422 3.247625 0.000000 1.886109 5.451850 6.513333 2.386861 2.483373 4.798132 3.351082 4.132505 2.851377 5.394784 0.000000 2.802718 6.601226 7.816530 1.405279 1.246288 5.982305 4.813898 5.395598 4.237444 6.657661 1.514834 0.000000 3.095321 4.139238 4.233635 4.956682 5.182935 2.500585 1.105101 2.135471 2.190561 3.438054 2.898052 4.336799 0.000000 3.858199 3.404622 3.225873 6.477501 6.530940 2.877064 1.110124 2.199759 2.168682 2.687261 4.267776 5.769938 1.774759 0.000000 2.791714 2.553410 3.264725 5.878736 5.031512 2.108627 2.159248 1.106248 2.700993 2.158793 3.709701 4.772879 2.571806 3.073678 0.000000 2.405615 2.467617 4.010479 6.120531 5.457410 4.279519 2.198910 2.875401 1.102357 2.963115 3.794960 5.059542 3.114184 2.573499 2.958762 0.000000 2.467985 4.113511 5.139221 5.048126 5.050040 4.648941 2.188362 3.563028 1.104180 4.187176 2.927929 4.306706 2.557474 2.478119 3.747076 1.793835 0.000000 5.270699 4.059613 2.670579 7.486868 7.405050 1.027689 2.808841 2.092263 4.297493 2.697451 5.515512 6.789387 2.872478 2.799407 2.985993 4.668623 4.971803 0.000000 5.009473 4.002557 3.155430 7.224084 6.770116 1.025978 3.388102 2.099054 4.623981 2.871687 5.367407 6.390523 3.414302 3.855899 2.369457 4.965448 5.508260 1.687066 0.000000 2.489033 5.877467 6.859779 2.532371 3.246896 5.297475 3.501961 4.618624 2.899823 5.804657 1.103061 2.150471 3.028154 4.202283 4.413280 3.882683 2.553711 5.862942 6.006682 0.000000 2.493349 5.448014 6.148402 2.738763 3.087382 4.050615 3.066936 3.691915 3.109045 5.122386 1.104652 2.137709 2.344604 3.994049 3.358174 4.126219 3.331607 4.767669 4.596537 1.789130 0.000000 4.840959 0.996772 2.400571 8.767563 7.683662 4.445247 3.981374 3.312657 3.991291 1.974787 6.416833 7.561716 5.027854 4.068644 3.504808 3.173759 4.865430 4.650269 4.673935 6.797351 6.435838 0.000000 4.760591 8.558379 9.654899 0.995911 2.404581 7.573671 6.552470 7.192669 6.072830 8.537325 3.259369 1.971208 5.895277 7.432987 6.614460 6.948167 5.961792 8.339506 7.951503 3.482772 3.613588 9.524722 0.000000 C6H11NO4S 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 0 0 182.1334999999999 AuxInfo=1/0/N:7,9,11,8,12,10,6,4,5,2,3,1/CRV:5.3,6.3,9.1,11.1/rA:23SOO1OO1NCCCC3CC3HHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s3s8;s1;s4s5s11;s7;s7;s8;s9;s9;s6;s6;s11;s11;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7341198 0.3132431 0.2932021 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= 24155 LenC2= 4366 LenP2D= 14398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.31D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -987.824550085662 -987.705383619637 0.119166466025 -988.024575802207 -0.319192182570 -987.875140131668 0.149435670539 -988.139540764916 -0.264400633248 -988.164187189966 -0.024646425049 -988.164789555572 -0.000602365606 -988.164995489959 -0.000205934387 -988.165013270832 -0.000017780873 -988.165123206740 -0.000109935908 -988.165123004512 0.000000202228 -988.165123441359 -0.000000436847 -988.165123471304 -0.000000029945 -988.165123515824 -0.000000044520 -988.165123518648 -0.000000002823 -988.165123518734 -0.000000000087 -988.165123518708 0.000000000027 -988.165123518734 -0.000000000026 -988.165123519 18 9.844590797319e+02 -3.933743373408e+03 1.159012246456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.01D-15 1.39D-09 XBig12= 1.38D+02 3.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.01D-15 1.39D-09 XBig12= 6.33D+01 2.76D+00. 69 vectors produced by pass 2 Test12= 7.01D-15 1.39D-09 XBig12= 1.09D-01 4.06D-02. 69 vectors produced by pass 3 Test12= 7.01D-15 1.39D-09 XBig12= 9.40D-05 9.97D-04. 45 vectors produced by pass 4 Test12= 7.01D-15 1.39D-09 XBig12= 1.10D-08 1.63D-05. 6 vectors produced by pass 5 Test12= 7.01D-15 1.39D-09 XBig12= 2.53D-12 1.96D-07. 1 vectors produced by pass 6 Test12= 7.01D-15 1.39D-09 XBig12= 3.89D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.64D-15 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.323 4.921 93.449 -5.852 6.540 80.905 193.617 1.879 172.135 -16.921 32.062 150.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT771.500S Sat Sep 2 17:49:01 2017 -88.08455 -18.82064 -18.82004 -18.77851 -18.77658 -13.98668 -10.05215 -10.04136 -9.95571 -9.94807 -9.93296 -9.91749 -7.68495 -5.70866 -5.70379 -5.69335 -1.02675 -1.02498 -0.94802 -0.94531 -0.82300 -0.75216 -0.71343 -0.66230 -0.62099 -0.57657 -0.54613 -0.51842 -0.47791 -0.46049 -0.44136 -0.43924 -0.43424 -0.41896 -0.41338 -0.40489 -0.38305 -0.37207 -0.36636 -0.35119 -0.34692 -0.34050 -0.32464 -0.31105 -0.28617 -0.28449 -0.27709 -0.24449 -0.24325 -0.19703 -0.19652 -0.06232 -0.05994 -0.00517 0.01242 0.02846 0.04562 0.05663 0.07531 0.10272 0.10904 0.12104 0.12455 0.13422 0.14173 0.15498 0.16241 0.16962 0.17835 0.19364 0.20548 0.21848 0.22928 0.24215 0.26368 0.26752 0.28495 0.29266 0.30475 0.30737 0.31366 0.32380 0.34685 0.36371 0.39012 0.40024 0.40558 0.43247 0.44347 0.45757 0.47910 0.48576 0.49882 0.51475 0.53219 0.56770 0.58736 0.59010 0.59858 0.62079 0.63002 0.64732 0.67385 0.69470 0.72911 0.74316 0.74639 0.77257 0.79049 0.80641 0.81973 0.83065 0.83937 0.86783 0.89066 0.94124 0.94445 0.97129 0.97450 1.00798 1.02660 1.06515 1.10704 1.12381 1.14986 1.19994 1.22347 1.26644 1.31062 1.41733 1.54555 1.59019 1.64634 1.68755 5.14766 5.16703 5.25440 7.40126 22.35738 22.37220 22.51942 22.58789 22.61727 22.64255 31.47310 41.43545 41.44663 41.50396 41.51870 191.63738 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 22 23 S O O O O N C C C C C C H H H H H H H H H H H 0.207088 -0.416075 -0.231130 -0.418623 -0.213502 -0.565904 -0.393473 -0.145463 -0.702259 0.144770 -0.698778 0.237588 0.259876 0.222820 0.264732 0.292698 0.259014 0.279802 0.279858 0.282446 0.292962 0.378315 0.383239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O O N C C C C C C 0.207088 -0.037760 -0.231130 -0.035385 -0.213502 -0.006244 0.089223 0.119270 -0.150548 0.144770 -0.123371 0.237588 0.00000 -1.32287367e-01 3.76276044e-01 7.29878773e-01 1.30323131e+02 4.92060979e+00 9.34491130e+01 -5.85170228e+00 6.53951512e+00 8.09046654e+01 -8.7094 -4.7823 0.0012 0.0024 0.0027 3.6561 14.3701 20.8038 27.8778 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 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|A|A|A|A|A|A|A|A|A 12.6635 20.7290 27.8207 41.5617 49.6085 105.2865 126.1395 173.0400 203.8234 233.3900 271.4834 301.0432 338.2176 368.0386 402.5192 502.0542 504.3023 566.0843 593.2336 600.3767 619.6099 636.6098 696.3844 707.6335 735.1155 747.4239 846.8693 869.3906 890.8133 936.2548 1005.0715 1032.5679 1042.7905 1053.1465 1129.3400 1146.4021 1149.9457 1165.6974 1222.6095 1231.6930 1253.1516 1293.4862 1309.3279 1315.5238 1330.8506 1377.8277 1429.5202 1433.7240 1467.6916 1651.6989 1655.8021 1676.8805 2975.1582 3014.9128 3021.8639 3023.5007 3052.4753 3083.4244 3100.8817 3440.2403 3492.6442 3514.9177 3560.1855 7.1931 8.2876 8.6021 7.3365 3.0063 5.8791 5.6056 4.8275 1.2522 3.7718 4.2795 2.1031 2.4681 7.4549 4.2400 1.9950 3.6153 4.2055 1.7633 2.8670 2.6149 1.4013 2.8923 1.5571 3.1556 4.0837 2.2796 4.4685 1.7157 1.9729 2.2642 2.3991 2.2168 2.5127 1.5275 1.3597 1.3773 1.3408 1.3822 1.4302 1.4085 1.3652 1.3822 1.9696 1.4003 1.3809 1.0990 1.0894 1.0803 5.4636 1.1727 8.8165 1.0648 1.0579 1.0609 1.0839 1.0970 1.1035 1.1036 1.0456 1.0640 1.0640 1.0960 0.0007 0.0021 0.0039 0.0075 0.0044 0.0384 0.0526 0.0852 0.0306 0.1210 0.1858 0.1123 0.1663 0.5949 0.4048 0.2963 0.5417 0.7940 0.3656 0.6089 0.5915 0.3346 0.8264 0.4594 1.0047 1.3441 0.9633 1.9900 0.8022 1.0189 1.3476 1.5071 1.4202 1.6420 1.1478 1.0528 1.0731 1.0735 1.2173 1.2783 1.3032 1.3458 1.3961 2.0083 1.4613 1.5445 1.3233 1.3194 1.3711 8.7820 1.8943 14.6067 5.5534 5.6653 5.7079 5.8378 6.0225 6.1814 6.2523 7.2913 7.6470 7.7452 8.1847 0.4674 1.5380 0.5326 0.7400 2.5041 0.7599 3.1851 0.0602 37.2078 4.2939 9.4339 2.1639 16.3845 8.3482 21.8314 26.0248 18.9552 44.6566 69.7939 18.2337 43.5034 128.7177 78.9323 199.6832 28.9155 9.7111 4.7606 15.5072 8.3970 20.9239 77.4470 157.4214 329.8979 8.2071 22.9432 7.3226 0.0989 3.6449 1.1944 4.2809 4.8702 5.7343 28.3689 28.2584 19.6097 2.1651 41.2944 17.2097 15.2550 183.0437 108.5806 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