Gaussian 09 GINC-KIMIK2023 CBGUSER 000112464 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,8,9,11,10,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:30OOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s4;s6;s6;s2;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31250.inp" -scrdir="/scratch/" chk=000112464.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 000112464 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 5 6 7 10 4 25 5 7 13 14 15 8 9 16 17 18 19 20 21 22 23 24 11 26 27 12 28 29 30 1.4239 1.4202 1.4237 1.4202 1.4295 0.9726 1.5245 1.5231 1.0951 1.0936 1.0968 1.5212 1.521 1.0974 1.0969 1.0961 1.0956 1.0947 1.0956 1.0942 1.0954 1.0957 1.4926 1.0964 1.096 1.3375 1.0868 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 7 4 3 3 3 5 5 7 1 1 1 4 4 14 1 1 1 8 8 9 2 2 2 4 4 17 6 6 6 19 19 20 6 6 6 22 22 23 2 2 2 11 11 26 10 10 12 11 11 29 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 10 25 5 7 13 7 13 13 4 14 15 14 15 15 8 9 16 9 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 26 27 26 27 27 12 28 28 29 30 30 111.4459 111.448 108.001 108.7242 107.9743 106.3202 111.4433 111.0759 111.0916 109.8324 111.1955 108.9869 107.0457 110.1902 109.5769 109.2114 109.2279 109.1917 111.8785 109.5664 107.7206 108.9419 108.5782 109.6956 110.353 110.1241 109.1244 110.7473 111.9957 111.5791 106.0895 108.2951 107.898 111.471 110.367 110.8521 108.6094 108.7201 106.6706 108.7522 109.6923 109.6734 111.2139 108.9508 108.5411 123.9609 117.386 118.6524 120.416 121.5847 117.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 6 5 5 5 10 10 10 7 7 7 25 25 25 3 3 3 7 7 7 13 13 13 3 3 3 5 5 5 13 13 13 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 2 2 26 26 27 27 10 10 28 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 5 5 5 6 6 6 7 7 7 10 10 10 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 4 14 15 8 9 16 4 17 18 11 26 27 5 7 13 1 14 15 1 14 15 1 14 15 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 28 12 28 12 28 29 30 29 30 178.0722 -63.6281 57.2682 59.9994 -177.3533 -59.7898 179.1176 -60.665 58.5066 179.9999 -58.1715 60.948 -59.8088 61.2408 -179.4711 -61.3333 177.8304 58.7419 179.7723 58.936 -60.1525 55.3209 -65.5153 175.3961 59.4548 -59.6614 179.8021 178.7957 59.6796 -60.857 -56.7618 -175.8779 63.5856 165.2866 -76.5078 44.5693 44.2394 162.445 -76.4779 -75.1555 43.0501 164.1272 178.4854 57.7018 -60.2581 -60.4769 178.7395 60.7796 59.9995 -60.7842 -178.7441 120.134 -60.1625 -0.7635 178.94 -120.3624 59.341 179.8575 -0.1694 0.1576 -179.8693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5224 LenP2D= 17149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.21D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00208 0.00268 0.00309 0.00501 0.00817 0.00851 0.01018 0.01140 0.01154 0.01786 0.02916 0.03280 0.04342 0.04716 0.05007 0.05169 0.05464 0.05538 0.05613 0.05650 0.05772 0.05846 0.06041 0.06098 0.06625 0.07169 0.07620 0.07777 0.11070 0.11295 0.11422 0.13209 0.13613 0.13970 0.15040 0.15473 0.15840 0.15932 0.15990 0.15994 0.16005 0.16092 0.16221 0.16457 0.17390 0.17846 0.19384 0.20210 0.21753 0.21995 0.22289 0.22936 0.24267 0.25657 0.28836 0.30411 0.30645 0.30989 0.33050 0.33558 0.33921 0.33995 0.34041 0.34100 0.34173 0.34182 0.34196 0.34251 0.34317 0.34363 0.34408 0.34575 0.34710 0.35216 0.35459 0.35506 0.37276 0.40822 0.42458 0.44063 0.44859 0.51578 0.58200 RFO step: Lambda=-7.98140460D-08. 1 2 3 0.00236387 0.00000380 0.00000000 0.00000202 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.76700 2.79708 2.77918 2.78667 2.77699 1.87792 2.88873 2.90411 2.09769 2.10350 2.09951 2.91558 2.89696 2.10589 2.10385 2.10083 2.08975 2.08882 2.08849 2.08815 2.08442 2.08767 2.84638 2.09890 2.10687 2.56101 2.07641 2.06993 2.07340 1.99559 1.97163 1.85552 1.87845 1.90843 1.92466 1.96253 1.89402 1.89582 1.87961 1.92446 1.93791 1.92846 1.89416 1.89917 1.95114 1.83722 1.88524 1.96748 1.90690 1.91326 1.83847 1.91823 1.92955 1.93295 1.93707 1.90693 1.92569 1.94993 1.92270 1.87961 1.89218 1.89214 1.93170 1.92193 1.92294 1.90044 1.89642 1.88961 1.88741 1.92383 1.89816 1.93891 1.92669 1.88863 2.16981 2.01150 2.10167 2.12101 2.12463 2.03755 2.73435 -1.44345 0.66287 1.19970 -2.94173 -0.89879 -3.04752 -0.96459 1.14190 3.00917 -1.15134 0.91653 -3.01576 -0.87912 1.20432 -1.52852 2.65180 0.57079 2.65180 0.54893 -1.53208 0.55424 -1.54863 2.65355 0.97727 -1.09584 3.06606 3.06276 0.98965 -1.13164 -1.12391 3.08617 0.96488 3.11022 -1.08254 1.02167 1.04458 3.13500 -1.04398 -1.08719 1.00323 3.10744 3.10138 0.99918 -1.08398 -1.05060 3.13039 1.04723 1.07758 -1.02462 -3.10778 2.25723 -0.90659 0.14388 -3.01994 -1.95134 1.16802 3.10468 -0.03736 -0.01359 3.12755 -0.00003 0.00000 0.00006 -0.00003 -0.00010 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00007 0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00004 0.00001 0.00008 -0.00001 0.00002 -0.00006 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00004 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00007 -0.00034 -0.00004 -0.00015 -0.00006 0.00017 0.00008 0.00000 -0.00006 0.00000 -0.00008 0.00022 -0.00009 0.00001 0.00020 -0.00009 -0.00002 -0.00003 -0.00005 0.00000 -0.00002 -0.00027 0.00030 -0.00001 -0.00003 0.00003 -0.00005 0.00006 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00007 0.00000 -0.00009 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00173 0.00196 0.00192 -0.00080 -0.00079 -0.00085 -0.00007 -0.00023 -0.00018 -0.00158 -0.00158 -0.00154 -0.00011 -0.00002 -0.00015 -0.00174 -0.00183 -0.00192 -0.00163 -0.00172 -0.00180 -0.00180 -0.00189 -0.00197 -0.00013 0.00021 0.00020 -0.00018 0.00016 0.00015 0.00004 0.00037 0.00036 -0.00005 -0.00009 -0.00001 -0.00004 -0.00008 -0.00001 0.00002 -0.00002 0.00006 0.00015 0.00012 0.00013 0.00031 0.00029 0.00030 0.00022 0.00019 0.00020 -0.00062 -0.00061 -0.00059 -0.00058 -0.00056 -0.00055 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00003 0.00019 -0.00007 -0.00011 0.00009 0.00007 0.00008 0.00004 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00009 -0.00001 -0.00005 0.00017 -0.00001 -0.00006 0.00004 0.00000 -0.00014 -0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00006 -0.00006 -0.00016 0.00000 -0.00013 0.00023 -0.00008 0.00014 0.00006 0.00000 0.00000 -0.00008 0.00002 -0.00001 0.00006 -0.00002 0.00004 -0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00004 -0.00007 -0.00007 0.00007 -0.00005 0.00006 -0.00001 -0.00004 0.00000 0.00004 0.00006 0.00002 0.00001 -0.00011 -0.00012 -0.00016 0.00019 0.00036 0.00045 -0.00131 -0.00138 -0.00126 0.00120 0.00134 0.00113 0.00004 0.00009 0.00010 -0.00008 -0.00003 -0.00002 0.00007 0.00012 0.00013 -0.00037 -0.00039 -0.00066 -0.00014 -0.00016 -0.00043 -0.00021 -0.00023 -0.00050 0.00011 0.00006 0.00005 0.00009 0.00004 0.00003 0.00013 0.00008 0.00007 -0.00036 -0.00036 -0.00032 -0.00038 -0.00038 -0.00033 -0.00036 -0.00036 -0.00031 0.00008 0.00000 0.00009 0.00001 0.00009 0.00001 -0.00009 -0.00012 0.00000 -0.00003 0.00000 -0.00002 0.00015 -0.00006 -0.00002 0.00009 0.00009 0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00003 -0.00007 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00039 0.00012 -0.00017 -0.00012 0.00021 0.00008 -0.00014 -0.00007 -0.00003 -0.00002 0.00022 -0.00007 -0.00001 0.00017 -0.00005 -0.00002 -0.00005 0.00000 -0.00006 -0.00018 -0.00027 0.00017 0.00022 -0.00012 0.00017 0.00001 0.00006 0.00004 -0.00011 0.00000 0.00000 0.00006 0.00003 -0.00001 -0.00002 0.00000 -0.00005 0.00007 -0.00004 0.00010 -0.00007 -0.00016 0.00010 -0.00005 0.00008 -0.00002 -0.00003 -0.00002 0.00005 0.00179 0.00199 0.00193 -0.00091 -0.00091 -0.00101 0.00012 0.00014 0.00028 -0.00289 -0.00296 -0.00280 0.00109 0.00132 0.00098 -0.00171 -0.00175 -0.00181 -0.00171 -0.00175 -0.00182 -0.00173 -0.00177 -0.00184 -0.00049 -0.00018 -0.00046 -0.00032 0.00000 -0.00028 -0.00017 0.00014 -0.00014 0.00006 -0.00003 0.00004 0.00005 -0.00004 0.00002 0.00015 0.00006 0.00012 -0.00021 -0.00024 -0.00018 -0.00007 -0.00009 -0.00004 -0.00014 -0.00016 -0.00011 -0.00054 -0.00062 -0.00050 -0.00057 -0.00047 -0.00054 -0.00007 -0.00011 0.00001 -0.00003 2.76700 2.79706 2.77933 2.78661 2.77697 1.87801 2.88883 2.90412 2.09770 2.10351 2.09949 2.91553 2.89694 2.10591 2.10378 2.10082 2.08974 2.08882 2.08850 2.08815 2.08442 2.08767 2.84643 2.09887 2.10685 2.56101 2.07642 2.06992 2.07340 1.99560 1.97169 1.85512 1.87857 1.90827 1.92454 1.96274 1.89410 1.89568 1.87954 1.92443 1.93788 1.92867 1.89409 1.89915 1.95130 1.83717 1.88523 1.96744 1.90690 1.91321 1.83830 1.91795 1.92971 1.93317 1.93696 1.90710 1.92571 1.94999 1.92273 1.87950 1.89217 1.89214 1.93176 1.92196 1.92293 1.90042 1.89642 1.88956 1.88748 1.92379 1.89826 1.93884 1.92653 1.88873 2.16975 2.01157 2.10164 2.12098 2.12461 2.03760 2.73614 -1.44146 0.66480 1.19879 -2.94264 -0.89979 -3.04740 -0.96445 1.14217 3.00627 -1.15429 0.91373 -3.01467 -0.87780 1.20530 -1.53022 2.65005 0.56898 2.65009 0.54717 -1.53390 0.55251 -1.55040 2.65171 0.97677 -1.09602 3.06559 3.06244 0.98965 -1.13192 -1.12408 3.08631 0.96475 3.11029 -1.08257 1.02170 1.04463 3.13495 -1.04396 -1.08704 1.00329 3.10756 3.10116 0.99894 -1.08416 -1.05067 3.13029 1.04719 1.07744 -1.02478 -3.10788 2.25669 -0.90721 0.14338 -3.02052 -1.95181 1.16748 3.10461 -0.03747 -0.01359 3.12752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000016 0.008718 0.002364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.710654e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 5 6 7 10 4 25 5 7 13 14 15 8 9 16 17 18 19 20 21 22 23 24 11 26 27 12 28 29 30 1.4642 1.4802 1.4707 1.4746 1.4695 0.9938 1.5287 1.5368 1.11 1.1131 1.111 1.5429 1.533 1.1144 1.1133 1.1117 1.1058 1.1054 1.1052 1.105 1.103 1.1047 1.5062 1.1107 1.1149 1.3552 1.0988 1.0954 1.0972 -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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 7 4 3 3 3 5 5 7 1 1 1 4 4 14 1 1 1 8 8 9 2 2 2 4 4 17 6 6 6 19 19 20 6 6 6 22 22 23 2 2 2 11 11 26 10 10 12 11 11 29 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 10 25 5 7 13 7 13 13 4 14 15 14 15 15 8 9 16 9 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 26 27 26 27 27 12 28 28 29 30 30 114.3392 112.9658 106.3133 107.6271 109.3452 110.2751 112.4448 108.5192 108.6223 107.6937 110.2636 111.0338 110.4925 108.5276 108.8143 111.7918 105.2651 108.0165 112.7286 109.2574 109.6219 105.3368 109.9063 110.5548 110.75 110.9861 109.2591 110.3341 111.723 110.1625 107.6937 108.4137 108.4119 110.6781 110.1186 110.1763 108.8873 108.6569 108.2667 108.1408 110.2273 108.7563 111.0915 110.3912 108.2107 124.3207 115.2503 120.4167 121.5247 121.7323 116.743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 6 6 5 5 5 10 10 10 7 7 7 25 25 25 3 3 3 7 7 7 13 13 13 3 3 3 5 5 5 13 13 13 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 2 2 26 26 27 27 10 10 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 5 5 5 6 6 6 7 7 7 10 10 10 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 4 14 15 8 9 16 4 17 18 11 26 27 5 7 13 1 14 15 1 14 15 1 14 15 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 28 12 28 12 28 29 30 29 156.6668 -82.7034 37.9797 68.738 -168.5489 -51.4966 -174.6099 -55.267 65.426 172.4125 -65.9667 52.5135 -172.7902 -50.3699 69.0026 -87.5775 151.9367 32.7039 151.937 31.4512 -87.7815 31.7557 -88.7301 152.0371 55.9933 -62.7871 175.672 175.4833 56.7029 -64.838 -64.3951 176.8246 55.2837 178.2028 -62.0251 58.5373 59.85 179.6221 -59.8155 -62.2914 57.4807 178.0432 177.6957 57.2488 -62.1074 -60.1951 179.3579 60.0017 61.7407 -58.7062 -178.0625 129.3297 -51.944 8.2437 -173.03 -111.8037 66.9226 177.8853 -2.1405 -0.7789 -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|-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 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,8,9,11,10,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:30OOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s4;s6;s6;s2;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812053 0.000000 2.823171 2.772763 0.000000 2.413350 2.398849 1.429462 0.000000 1.423873 3.756579 2.401337 1.524461 0.000000 1.420236 6.058135 4.115432 3.694104 2.350156 0.000000 3.765281 1.423697 2.388907 1.523086 2.518222 4.867678 0.000000 2.398500 6.409680 5.033635 4.207801 2.806490 1.521165 5.131019 0.000000 2.398650 7.204056 4.977996 4.806695 3.685640 1.521050 6.145847 2.520304 0.000000 6.063432 1.420203 4.088870 3.683980 4.867031 7.214852 2.350012 7.427020 8.458337 0.000000 7.174902 2.368098 4.920631 4.762362 6.109634 8.424495 3.654980 8.718542 9.561822 1.492633 0.000000 8.160855 3.436231 6.079605 5.770828 7.101262 9.408568 4.664595 9.564345 10.544253 2.499505 1.337541 0.000000 2.654633 2.647650 2.030339 1.095067 2.173428 4.001839 2.172412 4.393302 4.925122 3.980078 4.865731 5.708340 0.000000 2.085509 4.017704 3.326096 2.120692 1.093599 2.656763 2.709637 2.468792 4.061265 4.965245 6.280747 7.131382 2.502809 0.000000 2.060715 4.065411 2.650405 2.163576 1.096786 2.574953 2.769022 3.160792 3.965410 5.024423 6.331849 7.418725 3.078295 1.789608 0.000000 2.060603 6.241200 4.244530 3.990704 2.597226 1.097409 4.994997 2.153223 2.129328 7.310964 8.571806 9.637118 4.547915 3.026668 2.333928 0.000000 4.078161 2.055496 2.645006 2.164482 2.767406 5.013795 1.096860 5.362617 6.354175 2.595581 3.960675 5.082793 3.079155 3.072621 2.565313 4.897905 0.000000 4.077960 2.068904 3.344970 2.161054 2.773041 5.033572 1.096150 4.964247 6.384871 2.595073 3.968381 4.740023 2.536014 2.508594 3.134448 5.241966 1.786745 0.000000 3.339847 7.497774 6.051347 5.291157 3.863830 2.166791 6.201671 1.095581 2.664738 8.492201 9.801633 10.640493 5.470959 3.532119 4.088918 2.599972 6.376090 6.007058 0.000000 2.818986 6.076150 5.048512 4.091289 2.663785 2.181702 4.712510 1.094744 3.463333 6.935872 8.310496 9.144357 4.440916 2.090156 2.820094 2.418599 4.827733 4.426249 1.750299 0.000000 2.570750 6.266040 5.111714 4.145160 2.996187 2.177158 5.099452 1.095551 2.926142 7.308677 8.524518 9.261553 4.061033 2.489819 3.662816 3.063521 5.543588 4.829485 1.775974 1.770839 0.000000 3.357684 8.154726 5.969064 5.761652 4.511424 2.174703 7.020335 2.793760 1.094224 9.359194 10.521202 11.506836 5.935314 4.770173 4.651027 2.480498 7.149055 7.194021 2.494313 3.705014 3.354056 0.000000 2.645392 7.233837 4.743024 4.892955 3.968010 2.161753 6.288763 3.470181 1.095379 8.532819 9.550535 10.601444 5.063468 4.586491 4.144108 2.469896 6.438328 6.703141 3.703430 4.305896 3.886351 1.778245 0.000000 2.672634 7.322363 5.230156 4.961788 4.016783 2.168077 6.361964 2.787452 1.095677 8.618020 9.646323 10.539380 4.835019 4.275090 4.547011 3.053147 6.744049 6.534179 2.957073 3.841832 2.773468 1.779720 1.757542 0.000000 3.117005 3.079376 0.972620 1.961802 2.553954 4.204460 2.550527 5.181498 5.151419 4.203203 5.125232 6.370598 2.838441 3.527346 2.376903 4.077813 2.379706 3.551729 6.150922 5.080482 5.448317 6.050840 4.869225 5.589291 0.000000 6.262650 2.066037 4.711905 3.990349 5.003079 7.327620 2.591517 7.312535 8.633959 1.096414 2.148127 2.638041 4.191036 4.857827 5.233159 7.480992 2.950851 2.350355 8.350798 6.743694 7.123340 9.490295 8.843082 8.746918 4.875257 0.000000 6.285541 2.065487 4.265197 4.013287 5.023127 7.337685 2.613010 7.610623 8.634609 1.096001 2.119369 3.194644 4.557355 5.192878 4.938607 7.268959 2.374579 2.968949 8.642235 7.035561 7.645639 9.480038 8.667699 8.926629 4.124547 1.779766 0.000000 7.358906 2.728840 4.834667 4.993550 6.396825 8.647168 4.068803 9.116928 9.698991 2.213942 1.086824 2.089081 5.142744 6.737959 6.557533 8.747200 4.267498 4.616535 10.203211 8.776768 8.977404 10.682349 9.564197 9.815974 4.991109 3.107587 2.549704 0.000000 9.014184 4.311319 6.804412 6.632448 8.024259 10.305668 5.622525 10.523768 11.378494 3.481957 2.105724 1.084542 6.512847 8.111212 8.354358 10.548969 6.034950 5.771748 11.607604 10.149993 10.197288 12.369638 11.378674 11.342047 7.117664 3.719095 4.096143 2.407816 0.000000 8.276147 3.752249 6.491637 5.948538 7.164763 9.457261 4.776969 9.439103 10.645768 2.757286 2.117588 1.084369 5.838648 7.028242 7.529165 9.727086 5.255972 4.599541 10.489146 8.964220 9.082546 11.571553 10.812722 10.607201 6.807131 2.437333 3.504367 3.068121 1.859112 0.000000 3.1891684 0.2599261 0.2490933 -9.94345 -9.94145 -9.93975 -9.90180 -9.89235 -9.88137 -9.87617 -0.96339 -0.95634 -0.92865 -0.72872 -0.71686 -0.68734 -0.63760 -0.62246 -0.58634 -0.55246 -0.52324 -0.50526 -0.46581 -0.45495 -0.44596 -0.43335 -0.42337 -0.41325 -0.40963 -0.38798 -0.37898 -0.35796 -0.35177 -0.34508 -0.33706 -0.32980 -0.31506 -0.30827 -0.30358 -0.27852 -0.26143 -0.25063 -0.23668 -0.20956 -0.20477 -0.19807 -0.02784 0.04908 0.06591 0.08161 0.09716 0.10247 0.10926 0.11273 0.11967 0.12581 0.13010 0.13288 0.13610 0.15161 0.15687 0.16519 0.17359 0.17825 0.18506 0.18677 0.19389 0.19896 0.20059 0.21053 0.22121 0.22691 0.23295 0.24903 0.26393 0.26616 0.28155 0.28928 0.29838 0.30060 0.30692 0.31522 0.33008 0.33580 0.33876 0.34934 0.35879 0.36176 0.37711 0.38115 0.39246 0.39586 0.40967 0.41958 0.43324 0.45905 0.48557 0.49330 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13229 0.85942 0.94002 0.90626 0.95401 1.23727 1.26072 0.12241 0.39684 0.41107 1.13231 0.85940 0.94278 0.90110 0.94459 1.22248 1.27901 0.11698 0.39485 0.42211 1.13230 0.85950 0.94674 0.90104 1.36649 1.06196 1.03351 0.52355 0.33171 0.22718 1.17437 0.81402 0.74394 0.53446 0.89002 0.73541 0.95330 0.05281 0.02240 0.23885 1.17431 0.81414 0.74468 0.58856 0.81636 0.91125 0.90525 0.01786 0.16271 0.14029 1.17438 0.81412 0.74885 0.47566 0.77025 0.87639 0.92683 -0.01684 0.04061 0.12143 1.17433 0.81413 0.74713 0.57930 0.79437 0.91161 0.92076 0.01754 0.17353 0.15059 1.17421 0.81430 0.72848 0.67468 0.92753 0.88448 0.92273 0.25034 0.13892 0.22914 1.17420 0.81428 0.72778 0.68105 0.89201 0.91685 0.92322 0.16865 0.20380 0.21473 1.17432 0.81415 0.74977 0.60938 0.79779 0.90597 0.93406 0.03017 0.13898 0.15799 1.17445 0.81410 0.76619 0.42679 0.86910 0.92456 0.79930 0.04751 0.08425 0.15142 1.17445 0.81426 0.76011 0.55632 0.89943 0.92710 0.79659 0.19188 0.22654 0.22482 0.51545 0.22639 0.52307 0.28746 0.52177 0.30949 0.52513 0.29899 0.52189 0.30420 0.52111 0.29822 0.51333 0.26200 0.51811 0.25896 0.51090 0.25365 0.51364 0.28277 0.51266 0.25009 0.51166 0.26345 0.50263 0.17899 0.52150 0.28782 0.52083 0.29486 0.51861 0.24416 0.51774 0.25848 0.51844 0.25850 0.6031 3.8414 -2.9708 4.8935 -66.1286 -77.3583 -71.7503 0.8974 -1.1931 3.7783 5.6171 -5.6126 -0.0045 0.8974 -1.1931 3.7783 -7.7938 -5.1287 -1.6626 -14.0729 -0.1863 3.2991 -2.6010 -8.5192 -2.4997 -1.9613 -4971.3259 -421.5913 -187.3134 61.2748 -114.5377 -16.1944 11.5635 13.2254 5.5776 -925.0747 -930.3956 -94.7096 17.9922 -7.3275 -3.8773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,8,9,11,10,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:30OOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s4;s6;s6;s2;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777205 0.000000 3.097129 2.748605 0.000000 2.416880 2.391691 1.469520 0.000000 1.464231 3.781546 2.420075 1.528651 0.000000 1.480153 6.126632 4.176004 3.740618 2.474119 0.000000 3.743784 1.470678 2.453039 1.536788 2.548002 4.999603 0.000000 2.503361 6.806824 5.267865 4.545479 3.082590 1.542857 5.494914 0.000000 2.394951 7.077249 5.021234 4.724470 3.744438 1.533005 6.126029 2.560895 0.000000 6.112500 1.474642 4.088319 3.749887 4.986824 7.420189 2.455577 7.945250 8.461534 0.000000 7.176348 2.413805 4.807046 4.784661 6.173599 8.523294 3.749999 9.205707 9.434947 1.506239 0.000000 8.267219 3.557357 6.069131 5.930755 7.321387 9.660359 4.858343 10.291813 10.523804 2.531258 1.355228 0.000000 2.443005 2.651058 2.126555 1.110049 2.155670 3.912417 2.164120 4.770665 4.606348 4.057609 4.947289 5.945856 0.000000 2.124145 4.029575 3.348318 2.183393 1.113122 2.932903 2.617861 2.973072 4.279854 5.026119 6.364789 7.425672 2.702496 0.000000 2.132154 4.209434 2.449840 2.156493 1.111012 2.608686 3.017357 3.240051 3.986401 5.328942 6.486326 7.725090 3.027913 1.808608 0.000000 2.110223 6.220686 3.984074 3.885078 2.653128 1.114388 5.122501 2.180915 2.177003 7.486993 8.552773 9.771236 4.295192 3.275417 2.310976 0.000000 4.189728 2.125397 2.744623 2.193970 2.790968 5.230080 1.113310 5.618565 6.511848 2.683454 4.022784 5.202827 3.098676 2.786781 2.873234 5.161944 0.000000 3.943760 2.132343 3.425619 2.195761 2.858262 5.196429 1.111712 5.439886 6.320206 2.772633 4.164863 5.058589 2.486294 2.520811 3.540512 5.507587 1.814342 0.000000 3.456395 7.842745 6.140279 5.556247 4.077229 2.188395 6.528328 1.105848 2.819439 8.978958 10.235875 11.349594 5.812339 4.013355 4.046619 2.536347 6.571834 6.510682 0.000000 2.806529 6.431962 5.119210 4.333047 2.821359 2.205590 5.028375 1.105356 3.525741 7.435572 8.773801 9.869110 4.756918 2.454886 2.841840 2.525837 4.983292 4.942676 1.785420 0.000000 2.755705 6.962867 5.725363 4.796272 3.472316 2.185702 5.681153 1.105180 2.816245 8.082537 9.350342 10.339713 4.807960 3.183828 3.926140 3.100790 5.961925 5.438025 1.793440 1.793020 0.000000 3.377473 8.084420 5.923389 5.707424 4.611967 2.183454 7.081836 2.824582 1.105001 9.450654 10.447323 11.565335 5.674452 5.084682 4.681683 2.534004 7.370166 7.282096 2.632592 3.836817 3.182995 0.000000 2.609833 6.881203 4.647199 4.616949 3.930131 2.174861 6.117936 3.512550 1.103027 8.320799 9.149624 10.247764 4.439804 4.685797 4.131701 2.504757 6.553540 6.458620 3.827399 4.359962 3.818648 1.796328 0.000000 2.652569 7.230562 5.491289 4.967238 4.081442 2.176887 6.304214 2.815251 1.104747 8.599064 9.578387 10.573046 4.638235 4.450987 4.572862 3.096603 6.825928 6.334694 3.177744 3.830508 2.619200 1.795140 1.789142 0.000000 3.953414 2.245747 0.993751 1.991838 3.268045 5.122008 2.519001 6.204544 5.886951 3.530502 4.007057 5.258365 2.415202 4.080212 3.379580 4.969640 2.898033 3.539301 7.106435 6.038499 6.593144 6.822228 5.439125 6.285426 0.000000 6.364477 2.130910 4.812042 4.161773 5.275309 7.691157 2.772595 8.052171 8.737986 1.110691 2.169436 2.675815 4.329430 5.105213 5.761212 7.888670 3.113525 2.627767 9.114054 7.520772 8.058112 9.741242 8.699648 8.755789 4.363591 0.000000 6.340319 2.115391 4.241471 4.018312 5.057620 7.519134 2.646061 7.965264 8.690614 1.114907 2.163796 3.206727 4.583463 5.050776 5.193610 7.459024 2.386683 3.064290 8.944414 7.336996 8.215059 9.612758 8.598829 8.932903 3.797780 1.802950 0.000000 7.213527 2.675675 4.521155 4.835038 6.254043 8.509729 4.040120 9.334037 9.369446 2.210903 1.098791 2.133498 5.062120 6.617049 6.441335 8.428946 4.234060 4.691030 10.322085 8.946531 9.576579 10.353939 8.979756 9.609048 3.625351 3.121694 2.617504 0.000000 9.107165 4.436864 6.756554 6.775377 8.215622 10.503863 5.812971 11.220796 11.299713 3.528976 2.142150 1.095361 6.753098 8.399812 8.587455 10.582511 6.151107 6.088699 12.270773 10.835281 11.286428 12.344013 10.944319 11.363837 5.870001 3.768241 4.131711 2.484328 0.000000 8.485791 3.921647 6.604885 6.230844 7.537476 9.890307 5.047229 10.385915 10.780362 2.799156 2.145836 1.097195 6.188063 7.490076 8.031748 10.093044 5.431696 5.006433 11.463647 9.934040 10.340604 11.831322 10.596553 10.742823 5.885637 2.483149 3.494471 3.119318 1.866887 0.000000 3.1419613 0.2478885 0.2399475 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5175 LenP2D= 16953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.45D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.306628083010 -578.379053976835 -0.072425893825 -578.571584786957 -0.192530810122 -578.587248555851 -0.015663768894 -578.590454901723 -0.003206345872 -578.590613731727 -0.000158830004 -578.590631959695 -0.000018227968 -578.590634340627 -0.000002380932 -578.590764671809 -0.000130331182 -578.590764761000 -0.000000089191 -578.590764771861 -0.000000010861 -578.590764789812 -0.000000017951 -578.590764792257 -0.000000002444 -578.590764792357 -0.000000000100 -578.590764792376 -0.000000000019 -578.590764792 15 5.767054393773e+02 -2.796649288925e+03 9.191296961373e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37281542e-01 1.51132809e+00 -1.16880520e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013409139 -0.023308227 0.018074898 0.006941168 -0.021155958 0.019089694 -0.002209189 -0.029048612 0.016159096 0.002448639 -0.000280012 -0.010350848 -0.015425431 0.006074602 0.008516520 0.023489597 0.009076528 0.001011342 0.007647762 0.006678105 0.005937028 0.009834075 0.014263185 -0.005021527 -0.003500798 -0.007409446 0.004541236 -0.015890015 0.002078450 -0.002020094 0.003782733 -0.003749740 -0.003716799 -0.009093754 0.003755971 0.005407694 -0.000324771 -0.000708831 0.004261256 0.001447650 0.012418608 -0.000556980 -0.002177013 0.002375553 -0.013954019 0.000584371 0.000603693 -0.013242654 0.004913932 0.002368914 -0.013803375 0.001244655 0.013672005 0.000631774 0.006314303 0.001780640 0.000512104 -0.003453909 0.004747944 -0.003319787 -0.000674888 -0.001710431 0.006438369 0.004630072 0.002810868 -0.002879701 -0.000531961 -0.005727442 -0.002385917 0.000005223 0.002137000 0.006238935 0.000934804 -0.003952764 -0.016827865 -0.003659829 0.011506811 0.001477070 0.000498147 0.002152939 -0.014245788 0.003405927 -0.007728770 -0.002759101 -0.007174350 -0.001590085 0.003226002 -0.000598013 0.007868501 0.003561434 0.029048612 0.008937549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.617816536804 -578.617900351581 -0.000083814777 -578.617899848183 0.000000503398 -578.617922964686 -0.000023116503 -578.617922805701 0.000000158985 -578.617923103668 -0.000000297967 -578.617923122791 -0.000000019123 -578.617923125583 -0.000000002792 -578.617923125678 -0.000000000095 -578.617923125681 -0.000000000003 -578.617923126 10 5.757538073979e+02 -2.767469769657e+03 9.052926483360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773035 -18.747568 -18.741807 -9.955298 -9.947974 -9.944965 -9.942981 -9.936571 -9.915249 -9.904732 -9.882482 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0.954198 0.957808 0.982746 1.007406 1.013661 1.021936 1.030274 1.061960 1.068952 1.094119 1.103409 1.111832 1.128293 1.136569 1.153313 1.168619 1.208180 1.215533 1.242103 1.275733 1.305469 1.345233 1.363575 1.680143 1.734156 1.776902 22.378609 22.464347 22.504758 22.544978 22.587097 22.622159 22.631910 22.651275 22.675283 41.506300 41.523002 41.561335 29.118154 29.117792 29.118635 15.959082 15.958280 15.958782 15.961345 15.958180 15.956600 15.957092 15.956575 15.956192 2.413470 2.443508 2.594955 1.574409 1.532642 1.656852 1.627781 1.388516 1.695621 1.530572 1.444132 1.310269 1.307344 1.521491 1.253220 1.158005 1.224147 1.133981 1.298764 1.317775 1.191541 1.357430 1.282378 1.315064 1.104835 1.280778 1.352035 1.382050 1.255806 2.050854 2.089853 2.030944 1.207554 2.108210 2.199333 2.264074 1.411793 1.853184 1.768127 1.413467 1.495436 1.310824 1.456198 1.127747 1.203809 1.369429 1.234786 1.129072 1.452841 1.362208 1.580020 1.562832 1.239463 1.354230 1.343203 1.310118 1.143217 1.087800 1.434824 1.089454 1.311608 1.250637 1.181814 1.601305 1.844523 1.414453 1.622863 1.381647 1.611013 1.432455 1.402086 1.605919 1.481629 1.604338 1.358965 1.179455 1.837649 1.764346 1.594617 1.891785 1.702759 1.948471 1.748167 2.399123 1.994738 2.268425 2.458399 1.996296 2.311529 1.924215 1.726937 2.407490 2.478841 2.303406 2.350419 2.645373 2.711134 2.953089 2.806065 2.899456 2.960009 2.795860 2.839870 2.805888 2.871299 3.030219 2.907616 2.959345 2.815487 2.871236 2.702195 2.786563 2.679404 2.622882 2.653867 2.726619 2.752018 2.647742 2.605499 2.600692 2.700491 2.675810 2.829575 3.002193 2.727584 2.742162 2.901778 2.817294 2.907339 4.799648 5.077375 5.239036 57.399097 57.407341 57.411554 57.393300 57.398710 57.381520 57.386615 57.383391 57.394411 105.851881 105.847354 105.844555 5.757538073979D+02 PT3619.500S Wed Aug 9 05:11:55 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 24 25 26 27 28 29 30 O O O C C C C C C C C C H H H H H H H H H H H H H H H H 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0.34954 0.35156 0.36306 0.37250 0.38143 0.39076 0.40163 0.40752 0.42754 0.44200 0.46938 0.48443 0.50011 0.51183 0.54539 0.55751 0.58067 0.65646 0.67290 0.74275 0.80495 0.82886 0.84028 0.85410 0.86251 0.87510 0.88114 0.90404 0.91412 0.94448 0.95420 0.95781 0.98275 1.00741 1.01366 1.02194 1.03027 1.06196 1.06895 1.09412 1.10341 1.11183 1.12829 1.13657 1.15331 1.16862 1.20818 1.21553 1.24210 1.27573 1.30547 1.34523 1.36357 1.68014 1.73416 1.77690 22.37861 22.46435 22.50476 22.54498 22.58710 22.62216 22.63191 22.65128 22.67528 41.50630 41.52300 41.56134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77303 -18.74757 -18.74181 -9.95530 -9.94797 -9.94497 -9.94298 -9.93657 -9.91525 -9.90473 -9.88248 -9.87518 -0.94438 -0.92089 -0.90525 -0.72576 -0.70951 -0.67989 -0.63048 -0.61483 -0.58348 -0.52767 -0.51278 -0.51013 -0.45955 -0.44800 -0.43962 -0.43061 -0.41462 -0.40028 -0.38284 -0.37969 -0.37330 -0.35682 -0.34295 -0.34037 -0.33554 -0.32377 -0.31632 -0.30100 -0.29626 -0.28244 -0.26770 -0.25154 -0.24221 -0.21626 -0.20738 -0.19158 -0.04067 0.04662 0.06552 0.08088 0.08837 0.09730 0.10170 0.11334 0.11486 0.12017 0.12387 0.13896 0.14283 0.14556 0.14727 0.15592 0.16711 0.16838 0.17016 0.17320 0.18064 0.18528 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13240 0.85936 0.94462 0.92215 0.94740 1.30128 1.15843 0.17386 0.44822 0.38870 1.13239 0.85939 0.94243 0.92063 0.93577 1.14703 1.32475 0.16877 0.40425 0.46221 1.13236 0.85947 0.94568 0.92015 1.11694 1.08043 1.23764 0.34738 0.34333 0.47804 1.17443 0.81404 0.74427 0.55260 0.89033 0.75787 0.90398 0.06210 0.04230 0.13516 1.17439 0.81416 0.74525 0.61228 0.80443 0.91324 0.87814 0.03142 0.14318 0.14974 1.17450 0.81413 0.74867 0.51409 0.72328 0.89434 0.90541 0.00699 0.04947 0.11752 1.17442 0.81416 0.74615 0.60675 0.77534 0.86703 0.94286 0.03821 0.13403 0.19885 1.17425 0.81435 0.72789 0.67934 0.91194 0.87452 0.92412 0.20702 0.13723 0.24101 1.17424 0.81430 0.72718 0.68792 0.90077 0.91179 0.90093 0.18393 0.20763 0.18567 1.17442 0.81419 0.74838 0.63261 0.75533 0.88998 0.94628 0.03397 0.12091 0.17948 1.17449 0.81416 0.76581 0.43838 0.87609 0.88921 0.80829 0.03361 0.08346 0.17226 1.17447 0.81430 0.75860 0.57392 0.89968 0.90593 0.79796 0.16161 0.24490 0.22336 0.51026 0.26078 0.51504 0.30866 0.51024 0.28424 0.51662 0.29961 0.51197 0.28797 0.51318 0.29741 0.50842 0.27960 0.51288 0.26594 0.50823 0.26918 0.50933 0.29510 0.50895 0.25126 0.50843 0.27284 0.48055 0.16430 0.51368 0.28386 0.51121 0.29511 0.51311 0.25551 0.51253 0.26520 0.51243 0.26936 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 24 25 26 27 28 29 30 O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276411 -0.297614 -0.461402 -0.077073 -0.266217 0.051602 -0.297805 -0.691673 -0.694358 -0.295544 -0.055761 -0.554749 0.228960 0.176305 0.205522 0.183771 0.200064 0.189407 0.211976 0.221183 0.222584 0.195571 0.239795 0.218723 0.355144 0.202464 0.193681 0.231377 0.222272 0.218205 0.00000 -4.81575882e-01 1.14021755e+00 -4.08190779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2240 2.8981 -1.0375 3.3127 -61.3182 -73.0210 -76.4522 1.4427 -1.5997 -0.6030 8.9456 -2.7572 -6.1884 1.4427 -1.5997 -0.6030 -22.9357 -23.9303 12.0761 -21.1814 -7.7955 3.0269 -5.3725 -3.0649 5.9454 -6.6559 -5108.5461 -402.8029 -219.2980 -39.0570 -151.2208 -78.7416 20.9541 -15.5813 15.6990 -958.4388 -975.1503 -105.3218 33.9203 -3.8724 -32.4720 0 -578.6179231 7.564E-9 2.21E-5 6.6508438,-2.0499052,-4.6009386,1.0726439,-1.1893715,-0.4482955 C01 [X(C9H18O3)] -0.4815759 1.1402175 -0.4081908 @ -0.000021121 0.000001155 -0.000032602 -0.000067710 -0.000021522 0.000030362 0.000031530 0.000053701 0.000036559 -0.000003514 -0.000066010 -0.000061781 0.000037400 -0.000012487 0.000016959 -0.000006715 0.000028143 0.000023770 0.000049559 0.000050479 -0.000042448 0.000012071 -0.000027746 0.000002771 -0.000004572 0.000009823 -0.000017542 0.000061588 0.000009796 -0.000016440 -0.000005696 -0.000010915 -0.000016372 -0.000011419 0.000008568 0.000001675 -0.000021860 -0.000011141 0.000015863 0.000012116 0.000011137 -0.000002663 -0.000001714 -0.000000458 0.000004920 0.000003987 -0.000012008 0.000002004 -0.000038359 -0.000021710 0.000018439 0.000023570 -0.000004256 0.000006282 -0.000003951 0.000009783 -0.000006123 0.000001529 0.000000446 -0.000003583 -0.000001707 -0.000002406 0.000003416 0.000002651 -0.000005793 0.000002875 -0.000001587 -0.000002420 0.000006799 -0.000001908 -0.000003389 0.000004740 -0.000023523 0.000032348 0.000013492 -0.000009357 -0.000012055 0.000007582 -0.000011879 0.000001115 0.000003564 -0.000007322 -0.000005139 0.000001302 0.000003707 -0.000000076 -0.000003857 0.000004207 0.000003036 0.000000037 156.09449999999998 AuxInfo=1/0/N:12,8,9,11,10,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:30OOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s4;s6;s6;s2;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000112464 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,8,9,11,10,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:30OOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s4;s6;s6;s2;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25868.inp" -scrdir="/scratch/" chk=000112464-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 000112464 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000124 0.000034 0.042419 0.018184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.589681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 707.8053732761 156 360 156 48 48 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 30 30 30 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 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,8,9,11,10,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:30OOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s4;s6;s6;s2;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777206 0.000000 3.097130 2.748605 0.000000 2.416881 2.391690 1.469520 0.000000 1.464231 3.781546 2.420074 1.528651 0.000000 1.480152 6.126631 4.176003 3.740618 2.474118 0.000000 3.743784 1.470679 2.453039 1.536787 2.548001 4.999602 0.000000 2.503361 6.806825 5.267866 4.545480 3.082591 1.542858 5.494914 0.000000 2.394951 7.077249 5.021234 4.724470 3.744438 1.533005 6.126028 2.560895 0.000000 6.112500 1.474642 4.088318 3.749887 4.986823 7.420188 2.455577 7.945250 8.461534 0.000000 7.176349 2.413805 4.807046 4.784660 6.173599 8.523293 3.749999 9.205707 9.434947 1.506240 0.000000 8.267220 3.557357 6.069131 5.930755 7.321387 9.660358 4.858344 10.291814 10.523803 2.531259 1.355229 0.000000 2.443005 2.651058 2.126555 1.110049 2.155669 3.912416 2.164120 4.770665 4.606348 4.057609 4.947289 5.945856 0.000000 2.124145 4.029576 3.348318 2.183393 1.113123 2.932903 2.617861 2.973072 4.279853 5.026119 6.364789 7.425673 2.702497 0.000000 2.132155 4.209434 2.449840 2.156493 1.111012 2.608686 3.017356 3.240051 3.986401 5.328941 6.486326 7.725089 3.027913 1.808608 0.000000 2.110223 6.220687 3.984074 3.885078 2.653128 1.114388 5.122501 2.180916 2.177002 7.486993 8.552773 9.771236 4.295192 3.275417 2.310977 0.000000 4.189728 2.125398 2.744623 2.193970 2.790968 5.230079 1.113310 5.618565 6.511848 2.683453 4.022785 5.202827 3.098676 2.786781 2.873233 5.161945 0.000000 3.943760 2.132343 3.425619 2.195761 2.858261 5.196428 1.111712 5.439887 6.320205 2.772633 4.164864 5.058589 2.486294 2.520811 3.540511 5.507588 1.814341 0.000000 3.456395 7.842745 6.140279 5.556247 4.077229 2.188396 6.528328 1.105847 2.819439 8.978958 10.235875 11.349593 5.812339 4.013355 4.046620 2.536348 6.571834 6.510682 0.000000 2.806529 6.431962 5.119210 4.333047 2.821360 2.205590 5.028375 1.105356 3.525741 7.435572 8.773801 9.869110 4.756918 2.454885 2.841840 2.525838 4.983291 4.942676 1.785421 0.000000 2.755704 6.962867 5.725363 4.796272 3.472316 2.185703 5.681152 1.105181 2.816245 8.082536 9.350342 10.339713 4.807959 3.183827 3.926141 3.100790 5.961925 5.438025 1.793440 1.793020 0.000000 3.377473 8.084420 5.923389 5.707424 4.611967 2.183454 7.081836 2.824582 1.105001 9.450653 10.447323 11.565335 5.674451 5.084681 4.681684 2.534004 7.370166 7.282096 2.632592 3.836818 3.182996 0.000000 2.609833 6.881204 4.647199 4.616950 3.930132 2.174861 6.117937 3.512551 1.103026 8.320799 9.149624 10.247764 4.439804 4.685797 4.131701 2.504757 6.553541 6.458620 3.827398 4.359962 3.818648 1.796328 0.000000 2.652569 7.230562 5.491290 4.967239 4.081443 2.176888 6.304214 2.815252 1.104748 8.599064 9.578388 10.573047 4.638235 4.450988 4.572863 3.096603 6.825929 6.334695 3.177744 3.830509 2.619200 1.795140 1.789143 0.000000 3.953414 2.245748 0.993750 1.991838 3.268044 5.122007 2.519001 6.204545 5.886951 3.530502 4.007057 5.258365 2.415202 4.080213 3.379580 4.969640 2.898034 3.539302 7.106435 6.038499 6.593143 6.822228 5.439125 6.285427 0.000000 6.364477 2.130910 4.812042 4.161773 5.275309 7.691156 2.772595 8.052172 8.737986 1.110690 2.169436 2.675815 4.329430 5.105214 5.761211 7.888670 3.113525 2.627767 9.114054 7.520772 8.058112 9.741242 8.699648 8.755789 4.363591 0.000000 6.340320 2.115391 4.241472 4.018312 5.057621 7.519134 2.646062 7.965265 8.690614 1.114907 2.163796 3.206727 4.583464 5.050777 5.193610 7.459025 2.386683 3.064291 8.944415 7.336996 8.215060 9.612759 8.598830 8.932903 3.797780 1.802950 0.000000 7.213528 2.675675 4.521155 4.835038 6.254043 8.509728 4.040120 9.334037 9.369445 2.210903 1.098790 2.133499 5.062120 6.617049 6.441334 8.428946 4.234060 4.691030 10.322085 8.946531 9.576579 10.353939 8.979757 9.609049 3.625351 3.121694 2.617503 0.000000 9.107165 4.436864 6.756554 6.775377 8.215622 10.503863 5.812972 11.220797 11.299713 3.528977 2.142151 1.095361 6.753098 8.399813 8.587455 10.582512 6.151107 6.088699 12.270773 10.835281 11.286428 12.344013 10.944319 11.363837 5.870002 3.768241 4.131711 2.484328 0.000000 8.485792 3.921647 6.604885 6.230844 7.537476 9.890307 5.047229 10.385916 10.780363 2.799157 2.145836 1.097195 6.188064 7.490077 8.031748 10.093045 5.431697 5.006434 11.463647 9.934040 10.340604 11.831322 10.596553 10.742824 5.885638 2.483149 3.494471 3.119319 1.866887 0.000000 C9H18O3 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 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,8,9,11,10,7,5,6,4,3,2,1/E:(2,3)/CRV:1.3,4.3/rA:30OOOCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s4;s6;s6;s2;s10;s11;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1419607 0.2478885 0.2399475 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= 5886 NPrTT= 29226 LenC2= 5175 LenP2D= 16953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.46D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.360858437204 -578.427834827900 -0.066976390696 -578.600094634512 -0.172259806612 -578.614085778666 -0.013991144154 -578.617783969333 -0.003698190667 -578.617907138958 -0.000123169624 -578.617915280638 -0.000008141680 -578.617937974576 -0.000022693938 -578.617937947687 0.000000026889 -578.617938108149 -0.000000160462 -578.617938153258 -0.000000045109 -578.617938156753 -0.000000003495 -578.617938156927 -0.000000000175 -578.617938156973 -0.000000000045 -578.617938156980 -0.000000000007 -578.617938157 15 5.757537494694e+02 -2.767469574872e+03 9.052925139691e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932034. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.57D-15 1.08D-09 XBig12= 1.37D+02 6.42D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.57D-15 1.08D-09 XBig12= 2.37D+01 1.93D+00. 90 vectors produced by pass 2 Test12= 5.57D-15 1.08D-09 XBig12= 1.02D-01 5.72D-02. 90 vectors produced by pass 3 Test12= 5.57D-15 1.08D-09 XBig12= 1.81D-05 9.54D-04. 39 vectors produced by pass 4 Test12= 5.57D-15 1.08D-09 XBig12= 7.94D-10 3.25D-06. 3 vectors produced by pass 5 Test12= 5.57D-15 1.08D-09 XBig12= 2.27D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.149 -1.845 95.038 -9.219 -2.601 87.054 201.546 -0.543 149.270 -24.065 -7.537 149.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1003.100S Wed Aug 9 05:16:29 2017 -18.77304 -18.74757 -18.74182 -9.95530 -9.94797 -9.94496 -9.94298 -9.93657 -9.91525 -9.90474 -9.88248 -9.87518 -0.94439 -0.92089 -0.90526 -0.72576 -0.70951 -0.67989 -0.63048 -0.61483 -0.58348 -0.52767 -0.51278 -0.51013 -0.45955 -0.44800 -0.43961 -0.43061 -0.41462 -0.40028 -0.38284 -0.37969 -0.37330 -0.35682 -0.34295 -0.34037 -0.33554 -0.32377 -0.31632 -0.30100 -0.29626 -0.28244 -0.26770 -0.25154 -0.24222 -0.21627 -0.20738 -0.19159 -0.04067 0.04662 0.06552 0.08088 0.08838 0.09730 0.10170 0.11334 0.11487 0.12017 0.12387 0.13896 0.14283 0.14557 0.14727 0.15592 0.16711 0.16837 0.17016 0.17320 0.18063 0.18528 0.19851 0.20196 0.20973 0.21651 0.23066 0.24276 0.25387 0.26103 0.27790 0.28880 0.29037 0.29620 0.29906 0.30202 0.32027 0.33221 0.33334 0.34571 0.34954 0.35153 0.36306 0.37250 0.38142 0.39077 0.40162 0.40753 0.42754 0.44201 0.46939 0.48442 0.50011 0.51184 0.54540 0.55751 0.58068 0.65646 0.67289 0.74275 0.80495 0.82886 0.84028 0.85409 0.86251 0.87509 0.88114 0.90403 0.91411 0.94448 0.95420 0.95781 0.98273 1.00741 1.01366 1.02194 1.03026 1.06196 1.06894 1.09412 1.10341 1.11183 1.12829 1.13657 1.15330 1.16862 1.20818 1.21553 1.24210 1.27573 1.30547 1.34524 1.36358 1.68015 1.73416 1.77691 22.37861 22.46435 22.50476 22.54498 22.58710 22.62216 22.63191 22.65127 22.67528 41.50629 41.52300 41.56133 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 24 25 26 27 28 29 30 O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276420 -0.297572 -0.461423 -0.076974 -0.266236 0.051754 -0.297957 -0.691728 -0.694417 -0.295495 -0.055792 -0.554760 0.228933 0.176293 0.205504 0.183717 0.200108 0.189416 0.211977 0.221188 0.222589 0.195576 0.239802 0.218735 0.355168 0.202464 0.193673 0.231395 0.222272 0.218210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.276420 -0.297572 -0.106256 0.151959 0.115561 0.235472 0.091567 -0.035974 -0.040303 0.100642 0.175603 -0.114278 0.00000 4.49703511e-01 1.19596538e+00 2.56673575e-01 1.55149028e+02 -1.84473148e+00 9.50380239e+01 -9.21917001e+00 -2.60148202e+00 8.70543275e+01 -6.0843 -0.0008 0.0002 0.0005 4.0066 11.2695 24.0850 34.1459 43.8994 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0091 33.9416 43.6466 55.7559 69.1935 91.9348 122.6144 157.8864 172.0013 197.0608 211.3308 244.4555 257.8274 298.6231 357.0274 395.9971 410.5090 430.6666 446.9417 458.9760 519.7204 552.1288 639.4531 786.4116 843.1841 885.8921 902.6976 917.9119 932.1175 935.6513 936.7101 954.9884 974.0360 1007.9330 1018.5114 1047.3333 1064.4962 1077.4681 1099.6402 1122.8463 1147.0828 1150.4491 1177.6778 1194.7652 1214.6139 1216.7946 1243.6732 1279.2706 1287.2709 1316.8829 1331.3037 1335.5832 1354.1686 1372.6710 1381.3973 1390.2123 1414.3830 1434.0092 1454.8820 1455.9725 1461.0927 1467.7885 1471.6621 1475.1852 1486.9345 1666.0089 2910.5756 2920.6696 2927.3605 2930.2096 2975.3399 2978.5138 2982.6066 2985.7691 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