Gaussian 09 GINC-KIMIK2030 CBGUSER 000074364 EM64L-G09RevD.01 6-Jun-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 128.08440000000002 0 1 AuxInfo=1/0/N:8,6,10,7,3,5,4,9,2,1/CRV:4.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s7;s1s2;s9;s3;s3;s5;s5;s6;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18609.inp" -scrdir="/scratch/" chk=000074364.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 000074364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 10 5 9 9 4 5 11 12 6 7 13 14 15 16 17 8 18 19 20 21 10 22 23 24 1.4213 1.3677 1.2236 1.5142 1.5258 1.0962 1.0976 1.5073 1.3472 1.0965 1.0966 1.0961 1.0945 1.0934 1.4948 1.0888 1.094 1.092 1.0953 1.4987 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 11 3 3 6 1 1 1 3 3 13 4 4 4 15 15 16 4 4 8 7 7 7 19 19 20 1 1 2 9 9 9 22 22 23 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 5 11 12 11 12 12 6 7 7 3 13 14 13 14 14 15 16 17 16 17 17 8 18 18 19 20 21 20 21 21 2 10 10 22 23 24 23 24 24 115.8108 112.8964 109.417 109.148 109.8255 108.5575 106.8072 115.2085 124.7127 120.058 109.8126 109.7489 109.2263 110.7498 108.9289 108.3392 110.1655 110.4833 113.3293 108.1406 105.6445 108.8518 127.9023 117.6355 114.4622 110.0118 113.8385 109.192 108.9157 107.9598 106.7212 126.0485 109.8967 124.0548 109.8009 109.8021 109.3814 110.6445 108.5753 108.6045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 5 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 3 7 7 7 3 3 6 6 4 4 4 18 18 18 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 3 13 14 2 10 6 7 6 7 6 7 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 8 18 8 18 19 20 21 19 20 21 22 23 24 22 23 24 179.995 58.0263 -60.6108 -0.0008 179.9678 -61.5741 116.7602 61.0577 -120.6079 177.605 -4.0606 -58.4013 62.9688 -177.9775 179.1953 -59.4346 59.6191 62.7553 -175.8747 -56.8209 -35.4056 84.0173 -153.5204 146.1763 -94.4008 28.0615 -178.2497 1.758 0.0091 -179.9832 -105.6214 16.9338 136.0682 74.3711 -163.0737 -43.9392 60.6276 -61.2369 179.6772 -119.4031 118.7325 -0.3535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3731 LenP2D= 12919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.95D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00086 0.00138 0.00264 0.00567 0.00917 0.01617 0.01918 0.02574 0.02930 0.03945 0.04219 0.04543 0.05617 0.05874 0.06839 0.06948 0.07025 0.07193 0.07306 0.07396 0.09618 0.10872 0.12910 0.13680 0.14774 0.15653 0.15862 0.15964 0.16009 0.16044 0.16095 0.16213 0.16390 0.16737 0.19450 0.20998 0.21694 0.23266 0.24835 0.26154 0.27424 0.28880 0.29558 0.31707 0.32245 0.33200 0.33566 0.33724 0.34010 0.34074 0.34172 0.34195 0.34286 0.34301 0.34406 0.34495 0.34521 0.34672 0.35028 0.35290 0.35704 0.46285 0.47750 0.59774 0.88570 RFO step: Lambda=-1.25938616D-08. 1 2 3 0.00545931 0.00004249 0.00000000 0.00004133 0.00000293 0.00000293 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.81930 2.64443 2.36712 2.88488 2.91508 2.10087 2.08973 2.86938 2.57979 2.08573 2.08382 2.09352 2.09247 2.08265 2.85898 2.08202 2.09326 2.08354 2.09434 2.85999 2.08854 2.08166 2.07859 2.05187 2.00107 1.91599 1.92544 1.85712 1.89001 1.86862 2.01840 2.08653 2.17826 1.91880 1.89898 1.82328 1.96110 1.93443 1.92198 1.93212 1.93038 1.96560 1.87491 1.88119 1.87618 2.23452 2.04509 2.00357 1.93449 1.97005 1.93336 1.88470 1.86059 1.87614 2.15986 1.92373 2.19958 1.90523 1.93460 1.91510 1.87982 1.89845 1.92983 1.79760 -0.35685 -2.40919 0.08152 -3.05559 -1.12520 2.01450 0.96373 -2.17975 3.01894 -0.12454 -1.19982 0.91784 3.07650 2.96192 -1.20360 0.95506 0.95826 3.07592 -1.04861 -0.82414 1.25195 -2.93152 2.31946 -1.88764 0.21208 3.14075 -0.00450 -0.00293 3.13501 -2.16569 -0.04901 2.05582 0.97948 3.09616 -1.08219 1.39122 -0.67660 -2.81303 -1.74576 2.46960 0.33317 -0.00001 0.00000 0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 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 -0.00001 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 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00006 0.00006 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00006 -0.00017 0.00013 -0.00018 -0.00007 0.00012 0.00002 -0.00005 -0.00003 0.00002 -0.00007 -0.00005 0.00011 -0.00014 -0.00004 0.00014 0.00006 0.00005 -0.00007 -0.00001 0.00001 0.00004 0.00000 0.00006 -0.00010 0.00004 -0.00001 -0.00003 -0.00005 0.00001 0.00002 0.00001 -0.00004 0.00005 -0.00006 0.00041 -0.00038 -0.00027 0.00028 -0.00003 0.00076 -0.00096 0.00015 0.00048 0.00051 0.00054 0.00025 0.00047 -0.00058 -0.00078 -0.00061 -0.00081 -0.00050 -0.00070 0.00064 0.00053 0.00053 0.00057 0.00047 0.00046 0.00059 0.00049 0.00048 -0.00047 -0.00048 -0.00057 -0.00025 -0.00026 -0.00035 0.00009 0.00012 -0.00014 -0.00011 -0.00068 -0.00070 -0.00062 -0.00071 -0.00073 -0.00065 0.01474 0.01381 0.01342 0.01497 0.01404 0.01365 0.00004 -0.00005 0.00000 0.00004 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00007 -0.00006 0.00001 0.00004 0.00003 -0.00004 -0.00005 -0.00004 0.00008 0.00005 0.00000 0.00007 0.00002 -0.00009 0.00001 0.00004 -0.00006 -0.00003 -0.00003 0.00008 0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00006 -0.00002 0.00000 0.00003 0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00005 0.00004 -0.00007 0.00010 -0.00006 -0.00006 0.00000 0.00001 -0.00007 0.00003 -0.00012 0.00029 0.00043 0.00032 0.00046 0.00027 0.00041 -0.00021 -0.00017 -0.00012 -0.00018 -0.00014 -0.00009 -0.00024 -0.00021 -0.00015 -0.00027 -0.00026 -0.00019 -0.00042 -0.00041 -0.00034 -0.00009 -0.00003 0.00007 0.00013 0.00194 0.00195 0.00193 0.00188 0.00189 0.00187 0.00178 0.00160 0.00169 0.00163 0.00144 0.00154 0.00000 0.00000 0.00006 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00017 0.00016 -0.00015 -0.00011 0.00007 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00013 0.00000 0.00008 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00005 0.00040 -0.00035 -0.00021 0.00033 -0.00009 0.00086 -0.00101 0.00010 0.00047 0.00052 0.00047 0.00027 0.00035 -0.00029 -0.00036 -0.00028 -0.00035 -0.00023 -0.00029 0.00043 0.00036 0.00041 0.00039 0.00032 0.00037 0.00035 0.00028 0.00033 -0.00075 -0.00074 -0.00076 -0.00068 -0.00067 -0.00069 0.00000 0.00009 -0.00007 0.00002 0.00126 0.00125 0.00131 0.00117 0.00116 0.00122 0.01652 0.01540 0.01511 0.01660 0.01548 0.01519 2.81930 2.64444 2.36718 2.88488 2.91511 2.10086 2.08973 2.86937 2.57979 2.08573 2.08382 2.09351 2.09248 2.08265 2.85899 2.08201 2.09327 2.08354 2.09433 2.85997 2.08854 2.08149 2.07875 2.05172 2.00096 1.91606 1.92542 1.85714 1.89003 1.86864 2.01840 2.08650 2.17828 1.91867 1.89899 1.82335 1.96113 1.93445 1.92199 1.93211 1.93040 1.96562 1.87491 1.88120 1.87613 2.23453 2.04507 2.00357 1.93449 1.97006 1.93336 1.88469 1.86055 1.87618 2.15981 1.92414 2.19922 1.90502 1.93493 1.91501 1.88068 1.89744 1.92993 1.79808 -0.35633 -2.40872 0.08179 -3.05524 -1.12549 2.01414 0.96345 -2.18010 3.01872 -0.12484 -1.19939 0.91820 3.07690 2.96232 -1.20327 0.95542 0.95860 3.07620 -1.04829 -0.82488 1.25121 -2.93228 2.31878 -1.88831 0.21139 3.14075 -0.00441 -0.00300 3.13503 -2.16443 -0.04776 2.05713 0.98065 3.09732 -1.08097 1.40774 -0.66120 -2.79792 -1.72916 2.48507 0.34835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.033502 0.005459 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.758683e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 10 5 9 9 4 5 11 12 6 7 13 14 15 16 17 8 18 19 20 21 10 22 23 24 1.4919 1.3994 1.2526 1.5266 1.5426 1.1117 1.1058 1.5184 1.3652 1.1037 1.1027 1.1078 1.1073 1.1021 1.5129 1.1018 1.1077 1.1026 1.1083 1.5134 1.1052 1.1016 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 5 5 11 3 3 6 1 1 1 3 3 13 4 4 4 15 15 16 4 4 8 7 7 7 19 19 20 1 1 2 9 9 9 22 22 23 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 5 11 12 11 12 12 6 7 7 3 13 14 13 14 14 15 16 17 16 17 17 8 18 18 19 20 21 20 21 21 2 10 10 22 23 24 23 24 24 117.5635 114.6528 109.7782 110.3194 106.405 108.2895 107.0643 115.6458 119.5492 124.8049 109.9394 108.8036 104.466 112.363 110.8346 110.1214 110.7022 110.6024 112.6206 107.4247 107.7845 107.4969 128.0284 117.1751 114.7962 110.8381 112.8755 110.7733 107.9852 106.604 107.4949 123.7511 110.2219 126.0265 109.1614 110.8442 109.7274 107.7057 108.7734 110.571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 5 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 3 7 7 7 3 3 6 6 4 4 4 18 18 18 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 5 5 5 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 3 13 14 2 10 6 7 6 7 6 7 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 8 18 8 18 19 20 21 19 20 21 22 23 24 22 23 102.9952 -20.4458 -138.0363 4.6706 -175.0726 -64.4693 115.4221 55.2179 -124.8906 172.9727 -7.1358 -68.7447 52.5886 176.2703 169.7057 -68.961 54.7207 54.904 176.2372 -60.0811 -47.2197 71.7312 -167.9637 132.8953 -108.1538 12.1513 179.9516 -0.2579 -0.1676 179.623 -124.0851 -2.8082 117.7899 56.1201 177.397 -62.0049 79.7111 -38.7665 -161.1748 -100.0249 141.4974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 128.08440000000002 AuxInfo=1/0/N:8,6,10,7,3,5,4,9,2,1/CRV:4.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s7;s1s2;s9;s3;s3;s5;s5;s6;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310273 0.000000 2.412076 4.226047 0.000000 2.919230 4.924464 1.514250 0.000000 1.421256 2.722082 1.525809 2.533553 0.000000 3.590116 5.119719 2.551283 1.507278 3.093907 0.000000 3.568209 5.784921 2.535980 1.347176 3.587433 2.474046 0.000000 4.709614 6.832653 3.957078 2.554117 4.887091 3.023011 1.494806 0.000000 1.367728 1.223555 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0.00005 -0.02553 -0.00519 -0.00046 -0.00504 -0.04038 0.04087 -0.01365 -0.02838 0.02934 0.00382 -0.00296 -0.02566 -0.03079 -0.01557 -0.05350 0.10978 0.04060 0.06836 -0.04638 -0.03809 -0.02692 -0.03254 -0.00361 -0.00338 -0.00609 -0.01740 -0.01821 0.05096 -0.01681 0.04736 -0.06289 0.00454 -0.03636 -0.02351 -0.02062 -0.00669 0.03958 0.02383 -0.01433 -0.01745 0.02715 -0.00480 0.05878 0.01848 -0.01203 -0.03894 0.00589 -0.05255 -0.14617 -0.06418 -0.02613 -0.04282 0.00272 -0.02538 0.02861 -0.02216 -0.18311 0.20785 0.03382 -0.00600 0.22436 0.19825 0.15263 0.08709 0.44819 -0.10613 -0.08133 -0.30179 -0.91033 0.57357 0.01959 -0.25959 0.34434 -0.01693 -0.37051 -0.42088 -0.23787 -0.23145 0.10950 0.05593 -0.00497 0.01156 0.00428 0.00355 -0.00564 0.00922 0.00055 -0.00088 -0.00091 0.00285 0.00300 -0.00027 0.00047 0.00022 0.00001 0.00028 0.00353 0.00016 -0.00012 0.00007 0.00011 -0.00946 -0.01326 -0.00052 0.00177 0.00587 -0.00659 0.00985 -0.01771 0.02636 -0.00372 0.00043 0.02947 0.00265 -0.00326 -0.03514 -0.00918 0.00283 0.09732 0.12570 0.12356 0.00504 0.00177 0.01656 -0.01467 0.04566 0.01158 0.00037 0.00231 0.00470 0.00142 -0.02948 -0.51666 0.42578 0.09906 0.05776 -0.15285 0.12549 0.04903 -0.33622 -0.43118 -0.23348 -0.59487 1.37078 0.55501 0.98250 -0.56888 -0.39667 -0.36402 -0.39037 -0.04512 0.16703 0.05220 0.70071 -0.51403 0.37089 -0.37913 0.07952 -0.19492 0.16332 0.29538 -0.19006 -0.11175 0.15934 0.23779 -0.03286 -0.42740 -0.25875 0.07257 -0.05491 0.20372 0.05428 0.01324 -0.10471 -0.22096 -0.09386 -0.71336 -0.23228 -0.41963 0.38492 -0.05412 -0.14011 0.24128 -0.40773 -0.12964 -1.42246 0.38543 -0.12422 -0.56762 -0.49321 -0.35443 0.01049 -0.48534 0.16611 0.07595 0.40239 1.92156 -0.75727 0.06514 0.34206 -0.46316 -0.09585 0.22239 0.36979 0.26856 0.17157 -0.14980 -0.28593 0.10179 -0.06543 -0.01731 -0.00577 0.07811 -0.11188 -0.00099 0.01080 0.00286 -0.01561 -0.03578 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 C 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 H 1S 2S 12 H 1S 2S 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 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 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 C 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 H 1S|2S|12 H 1S|2S|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 1.13231 0.85934 0.95004 0.86750 1.09715 1.11450 1.24727 0.24179 0.26656 0.43964 1.13249 0.85920 0.97545 0.84079 1.16920 1.20764 1.02089 0.34815 0.31662 0.35928 1.17422 0.81414 0.72470 0.67257 0.85984 0.92254 0.91496 0.08562 0.22684 0.19752 1.17442 0.81409 0.75428 0.34038 0.83116 0.86453 0.87118 0.07632 -0.01243 -0.19089 1.17431 0.81424 0.74708 0.58891 0.91297 0.73231 0.98154 0.07890 0.02959 0.20099 1.17417 0.81428 0.72365 0.73091 0.93197 0.92205 0.89374 0.24744 0.24795 0.16644 1.17440 0.81412 0.74993 0.49906 0.83039 0.86074 0.91240 0.17379 0.12041 0.19667 1.17417 0.81433 0.72773 0.69067 0.91152 0.91026 0.92460 0.18530 0.20178 0.20493 1.17458 0.81404 0.81199 0.18947 0.79580 0.93115 0.74164 0.08401 0.03933 0.14496 1.17413 0.81429 0.72862 0.70137 0.94986 0.87111 0.94333 0.21265 0.15472 0.21439 0.51403 0.27208 0.51600 0.25776 0.51849 0.24721 0.51811 0.24882 0.51512 0.26424 0.51291 0.25140 0.51518 0.24987 0.52251 0.25452 0.51188 0.25872 0.51613 0.25266 0.51316 0.25958 0.50796 0.24583 0.50811 0.24635 0.50859 0.24892 -1.8465 0.8104 -0.5411 2.0878 -68.9258 -57.3282 -59.8169 5.1883 -3.9263 1.3091 -6.9022 4.6954 2.2067 5.1883 -3.9263 1.3091 -17.5718 -6.6064 -7.2897 7.7392 26.3037 -10.2980 4.7760 -0.5781 -3.0260 4.5940 -2071.6232 -533.5136 -256.8075 56.9981 -29.2443 6.6725 2.1626 14.9268 1.8770 -409.3424 -369.8012 -132.2214 5.0506 4.7479 -0.0547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:8,6,10,7,3,5,4,9,2,1/CRV:4.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s7;s1s2;s9;s3;s3;s5;s5;s6;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339891 0.000000 2.484966 3.689663 0.000000 3.115649 3.495106 1.526611 0.000000 1.491907 2.801446 1.542592 2.583546 0.000000 3.913501 3.416020 2.577329 1.518410 3.190342 0.000000 3.670125 4.159197 2.499965 1.365164 3.590253 2.556476 0.000000 4.891420 4.856011 3.956287 2.587915 4.948638 3.164356 1.512907 0.000000 1.399374 1.252628 3.399377 3.472816 2.473086 3.911672 3.925179 4.803139 0.000000 2.390158 2.467714 4.569509 4.558616 3.786249 5.166928 4.616228 5.282362 1.513439 0.000000 3.412100 4.469187 1.111732 2.171423 2.141080 2.808526 3.249961 4.621224 4.343390 5.605534 0.000000 2.669911 4.364766 1.105838 2.173908 2.161742 3.515730 2.591944 4.100053 3.781691 4.672995 1.783351 0.000000 2.122615 2.350227 2.212094 2.828871 1.103718 2.870055 4.010835 5.193576 2.535277 4.021791 2.565172 3.101157 0.000000 2.064868 3.674819 2.192161 3.529018 1.102708 4.161854 4.496432 5.925943 3.237381 4.404032 2.446810 2.508359 1.808739 0.000000 4.475249 4.149317 2.763962 2.173065 3.421463 1.107844 3.338249 4.038030 4.669605 6.032599 2.538254 3.763098 3.024681 4.200687 0.000000 3.567946 2.528132 2.944919 2.171383 2.993925 1.107288 3.205635 3.787634 3.285301 4.607295 3.305832 3.944248 2.382929 3.998788 1.785520 0.000000 4.793006 4.041647 3.527491 2.192592 4.238460 1.102090 2.732854 2.773239 4.608557 5.705135 3.767567 4.340167 3.921576 5.238629 1.785432 1.781708 0.000000 3.630700 4.654725 2.644224 2.109837 3.735193 3.526965 1.101760 2.213797 4.125888 4.601785 3.458253 2.258654 4.412648 4.472905 4.207919 4.113853 3.819931 0.000000 5.764890 5.933526 4.572626 3.320720 5.750539 3.959735 2.169837 1.107705 5.815773 6.242917 5.111375 4.558303 6.081574 6.651225 4.667522 4.732535 3.503792 2.555373 0.000000 5.288653 4.805241 4.295864 2.783625 5.198606 2.781483 2.191209 1.102564 5.033962 5.663329 4.835000 4.687777 5.214735 6.232826 3.639524 3.374956 2.060129 3.136792 1.787980 0.000000 4.948656 4.811963 4.554298 3.288639 5.320800 3.895353 2.169453 1.108276 4.663818 4.836070 5.375742 4.612868 5.586069 6.312053 4.884700 4.278364 3.535747 2.590137 1.776766 1.782865 0.000000 2.809556 3.051534 4.580607 4.354353 4.157107 5.124021 4.090088 4.591129 2.147095 1.105206 5.677954 4.544947 4.521846 4.867470 6.079387 4.749709 5.521846 3.984619 5.479746 5.098830 4.008842 0.000000 2.526640 3.270993 4.897598 5.179878 4.000100 5.935851 5.253441 6.072873 2.165732 1.101568 5.902190 4.833153 4.399257 4.361614 6.712870 5.421114 6.576469 5.047319 6.962096 6.559271 5.653894 1.781981 0.000000 3.313522 2.643468 5.456533 5.302804 4.598965 5.674157 5.382787 5.851169 2.150393 1.099941 6.457077 5.676601 4.618678 5.241089 6.567740 4.970629 6.112325 5.498523 6.858589 6.091784 5.314555 1.792711 1.809640 0.000000 1.6209987 0.8675968 0.7452328 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= 125 125 126 126 126 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3778 LenP2D= 13223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.03D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.778859426291 -462.796072722961 -0.017213296669 -462.972662480371 -0.176589757411 -462.345192322812 0.627470157559 -463.011490786765 -0.666298463953 -463.073227254458 -0.061736467693 -463.074248791026 -0.001021536568 -463.074331089293 -0.000082298266 -463.074337948542 -0.000006859249 -463.074445709711 -0.000107761170 -463.074445773354 -0.000000063642 -463.074445815374 -0.000000042020 -463.074445865383 -0.000000050009 -463.074445871513 -0.000000006130 -463.074445872224 -0.000000000711 -463.074445872274 -0.000000000050 -463.074445872269 0.000000000005 -463.074445872 17 4.613988045680e+02 -2.147871604788e+03 6.896826118369e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.26453807e-01 3.18838427e-01 -2.12882795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007563097 0.020721395 -0.006124444 0.020025042 -0.037892450 0.013410724 -0.006486547 0.016071325 -0.006063590 -0.002247343 -0.004745094 0.012632203 -0.013428007 -0.034483325 -0.001692053 -0.000727916 -0.007706032 0.001206719 0.002587160 0.001033099 -0.012937379 0.001894710 0.002951961 0.000985929 0.000380902 0.038100535 -0.005772152 0.006572816 0.003530009 0.002100010 0.001668641 -0.008646778 0.001779207 0.000245440 0.001304968 -0.006420939 0.002218559 -0.003202860 0.005564993 0.005624375 -0.005522162 -0.001150535 0.003259117 -0.007273971 0.002529734 0.005119912 0.002084514 0.007307941 -0.003859467 0.004578558 0.001978547 0.001534441 0.001664714 -0.008727997 -0.009667991 0.000818919 -0.000759437 -0.000430249 -0.002001398 0.006517137 -0.001293313 0.007429754 -0.002393820 -0.005748924 0.005969122 -0.000348447 -0.003829158 0.005265008 -0.005091785 0.004150895 -0.000049811 0.001469434 0.038100535 0.009931051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.086646825820 -463.086746435474 -0.000099609654 -463.086839776680 -0.000093341206 -463.086839419137 0.000000357544 -463.086840043254 -0.000000624117 -463.086840110560 -0.000000067305 -463.086840136790 -0.000000026231 -463.086840138304 -0.000000001514 -463.086840138330 -0.000000000026 -463.086840138357 -0.000000000027 -463.086840138 10 4.607558409860e+02 -2.166616984590e+03 6.995972422719e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -18.798988 -18.755848 -10.027181 -9.951403 -9.904759 -9.902610 -9.902485 -9.890816 -9.885112 -9.878329 -1.000021 -0.924684 -0.739973 -0.699198 -0.669330 -0.640238 -0.598529 -0.559737 -0.496943 -0.460902 -0.440752 -0.426481 -0.414699 -0.399381 -0.387990 -0.380206 -0.363443 -0.359551 -0.350284 -0.341626 -0.329049 -0.325908 -0.321879 -0.305610 -0.290826 -0.281440 -0.250409 -0.224597 -0.198509 -0.040689 -0.004988 0.056427 0.091921 0.104102 0.107008 0.108790 0.125271 0.129434 0.138331 0.147334 0.149370 0.155946 0.161688 0.163634 0.173599 0.176028 0.183656 0.191046 0.197107 0.212523 0.224552 0.233227 0.255852 0.263580 0.270327 0.275481 0.283862 0.286987 0.296221 0.318275 0.330878 0.338782 0.344221 0.365354 0.375671 0.388809 0.392336 0.419332 0.435758 0.456119 0.477230 0.488288 0.498639 0.513879 0.537986 0.573291 0.603990 0.626742 0.665929 0.703750 0.744389 0.765255 0.828423 0.859714 0.863945 0.888754 0.906275 0.916035 0.969432 0.984136 1.006997 1.011572 1.050222 1.065496 1.071602 1.083680 1.109451 1.122332 1.136795 1.150606 1.181309 1.220214 1.270653 1.304040 1.337185 1.383016 1.651388 1.704725 22.365238 22.400380 22.531827 22.610226 22.615584 22.631304 22.669856 22.741879 41.504219 41.530860 29.116026 29.117185 15.958671 15.959022 15.955013 15.958007 15.956306 15.956870 15.956881 15.955806 2.488468 2.813060 1.459212 1.534355 1.463664 1.449999 1.438765 1.584472 1.715964 1.247578 1.353665 1.390041 1.275864 1.646647 1.090166 1.168508 1.413497 1.001774 1.143451 1.205088 1.255588 1.340042 1.468917 1.295948 1.891297 1.428635 2.318020 2.416867 1.188581 2.244990 1.417739 2.099646 1.253352 1.186456 1.057365 1.230106 1.061556 1.039695 1.190621 1.201935 1.055097 0.982972 1.107974 1.385512 1.144905 1.185069 1.240260 1.033652 1.628763 1.232172 1.492637 1.227227 1.318917 1.259482 1.216512 1.214486 1.406134 1.340288 1.384483 1.604192 1.715763 1.909285 1.744231 2.028859 2.473138 1.802245 2.138059 1.940090 1.460287 1.933090 2.024436 3.100917 1.856283 2.600734 1.768200 1.879177 2.920457 2.779560 2.517048 2.038758 2.564901 2.506108 2.687821 2.908423 2.706308 2.968435 3.026795 2.873833 2.948221 2.988979 2.949625 2.920446 2.590404 2.673922 2.622626 2.645872 2.690151 2.610408 2.753456 2.684503 2.666595 2.644829 2.671648 2.634611 2.724620 2.791651 5.185231 5.137197 57.406166 57.408923 57.402183 57.386711 57.399178 57.376809 57.397102 57.393495 105.848106 105.845939 4.607558409860D+02 PT3842.900S Tue Jun 6 17:36:08 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.216101 -0.229722 -0.592950 0.476950 -0.260831 -0.852585 -0.331908 -0.745290 0.273027 -0.764471 0.213890 0.226242 0.234304 0.233075 0.220641 0.235690 0.234957 0.222969 0.229398 0.231208 0.227259 0.246213 0.245543 0.242494 0.00000 -9.90261 -9.90248 -9.89082 -9.88511 -9.87833 -1.00002 -0.92468 -0.73997 -0.69920 -0.66933 -0.64024 -0.59853 -0.55974 -0.49694 -0.46090 -0.44075 -0.42648 -0.41470 -0.39938 -0.38799 -0.38021 -0.36344 -0.35955 -0.35028 -0.34163 -0.32905 -0.32591 -0.32188 -0.30561 -0.29083 -0.28144 -0.25041 -0.22460 -0.19851 -0.04069 -0.00499 0.05643 0.09192 0.10410 0.10701 0.10879 0.12527 0.12943 0.13833 0.14733 0.14937 0.15595 0.16169 0.16363 0.17360 0.17603 0.18366 0.19105 0.19711 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-0.03190 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 C 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 H 1S 2S 12 H 1S 2S 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 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 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 C 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 H 1S|2S|12 H 1S|2S|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 1.13242 0.85929 0.95281 0.88873 1.20336 1.04855 1.16093 0.42264 0.23509 0.35019 1.13253 0.85917 0.97424 0.86079 1.06578 1.23968 1.07301 0.38957 0.41805 0.25062 1.17429 0.81418 0.72716 0.66531 0.85108 0.91413 0.90730 0.07982 0.21179 0.17800 1.17447 0.81407 0.75621 0.36013 0.80374 0.87378 0.86841 0.11828 -0.03822 -0.18702 1.17444 0.81416 0.74766 0.63023 0.86229 0.72651 0.98677 0.08483 0.08630 0.19246 1.17419 0.81429 0.72025 0.74459 0.93657 0.91400 0.88245 0.24961 0.23191 0.16422 1.17445 0.81413 0.74982 0.52013 0.80717 0.87101 0.90161 0.20192 0.09315 0.18669 1.17422 0.81435 0.72514 0.70571 0.90445 0.90171 0.91564 0.19132 0.19673 0.20218 1.17471 0.81406 0.81578 0.21417 0.74047 0.85748 0.81913 0.13695 0.06054 0.05928 1.17417 0.81434 0.72799 0.71107 0.92417 0.87246 0.94789 0.20451 0.15625 0.21526 0.50827 0.29190 0.51238 0.26022 0.50955 0.24647 0.51588 0.26283 0.50939 0.27924 0.50371 0.22423 0.51219 0.26777 0.51660 0.27294 0.50782 0.26970 0.51193 0.26598 0.50728 0.26974 0.50227 0.24763 0.50468 0.24848 0.50527 0.25135 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.254005 -0.263445 -0.523044 0.456135 -0.305647 -0.832085 -0.320076 -0.731434 0.307432 -0.748113 0.199830 0.227402 0.243980 0.221287 0.211370 0.272062 0.220040 0.210462 0.222472 0.222095 0.222972 0.250097 0.246837 0.243376 0.00000 -1.47561465e-01 2.09637414e-02 -6.24893680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3751 0.0533 -1.5883 1.6329 -60.7986 -54.0199 -65.7322 1.0280 -3.1406 0.0534 -0.6150 6.1636 -5.5486 1.0280 -3.1406 0.0534 45.1499 -12.6507 -22.0469 17.7311 8.8576 -5.4218 1.3165 -5.8012 -7.4263 1.2007 -1338.9641 -624.1673 -377.5703 -20.5761 20.6352 -13.6096 -15.8850 21.7873 -20.7243 -313.4785 -292.9634 -167.7425 -9.2925 11.8386 -10.3428 0 -463.0868401 8.905E-9 1.022E-5 -0.45726,4.5825223,-4.1252623,0.7642721,-2.3349727,0.0397301 C01 [X(C8H14O2)] -0.1475615 0.0209637 -0.6248937 @ -0.000014367 -0.000008889 -0.000005569 -0.000025707 -0.000004673 0.000007682 -0.000011742 0.000002197 -0.000013106 0.000004481 -0.000006813 0.000008887 0.000000561 0.000014700 0.000011180 -0.000003331 -0.000006265 -0.000006292 0.000000579 0.000010408 -0.000008657 0.000003349 -0.000000118 0.000003292 0.000041499 0.000003980 0.000016526 0.000034441 -0.000025688 -0.000000071 0.000001830 0.000001208 -0.000000492 -0.000000563 -0.000000035 0.000001423 -0.000000853 0.000000613 -0.000000235 -0.000000547 -0.000003502 -0.000001424 -0.000000149 0.000004288 -0.000001737 0.000000011 -0.000000693 0.000003982 0.000003505 0.000001654 0.000000928 0.000000096 -0.000000943 0.000002308 0.000000925 0.000002899 -0.000000590 0.000001095 0.000001393 -0.000001974 -0.000000406 0.000002520 -0.000000070 0.000000415 0.000007914 -0.000012564 -0.000026519 0.000013390 -0.000009738 -0.000008601 -0.000009547 0.000006312 128.08440000000002 AuxInfo=1/0/N:8,6,10,7,3,5,4,9,2,1/CRV:4.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s7;s1s2;s9;s3;s3;s5;s5;s6;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074364 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:8,6,10,7,3,5,4,9,2,1/CRV:4.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s7;s1s2;s9;s3;s3;s5;s5;s6;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26739.inp" -scrdir="/scratch/" chk=000074364-Freq.chk nprocshared=8 mem=31GB #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 000074364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000221 0.000043 0.055714 0.012704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.235697e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 543.1770491512 128 296 128 39 39 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 24 24 24 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 0 128.08440000000002 AuxInfo=1/0/N:8,6,10,7,3,5,4,9,2,1/CRV:4.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s7;s1s2;s9;s3;s3;s5;s5;s6;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339892 0.000000 2.484965 3.689663 0.000000 3.115649 3.495106 1.526612 0.000000 1.491907 2.801446 1.542591 2.583546 0.000000 3.913502 3.416020 2.577329 1.518411 3.190341 0.000000 3.670125 4.159197 2.499965 1.365164 3.590253 2.556477 0.000000 4.891420 4.856011 3.956287 2.587914 4.948638 3.164357 1.512906 0.000000 1.399374 1.252628 3.399376 3.472816 2.473086 3.911672 3.925180 4.803140 0.000000 2.390157 2.467714 4.569508 4.558616 3.786249 5.166928 4.616227 5.282362 1.513440 0.000000 3.412100 4.469187 1.111732 2.171423 2.141080 2.808526 3.249962 4.621225 4.343390 5.605534 0.000000 2.669911 4.364766 1.105838 2.173908 2.161741 3.515731 2.591944 4.100053 3.781691 4.672995 1.783351 0.000000 2.122615 2.350227 2.212094 2.828872 1.103718 2.870055 4.010835 5.193576 2.535277 4.021791 2.565171 3.101157 0.000000 2.064868 3.674819 2.192161 3.529019 1.102708 4.161854 4.496432 5.925943 3.237380 4.404031 2.446810 2.508359 1.808739 0.000000 4.475248 4.149317 2.763962 2.173065 3.421462 1.107844 3.338250 4.038030 4.669604 6.032599 2.538254 3.763098 3.024681 4.200687 0.000000 3.567946 2.528132 2.944919 2.171384 2.993925 1.107288 3.205635 3.787634 3.285301 4.607294 3.305832 3.944248 2.382929 3.998788 1.785520 0.000000 4.793006 4.041647 3.527491 2.192592 4.238460 1.102090 2.732854 2.773239 4.608557 5.705135 3.767567 4.340168 3.921576 5.238630 1.785433 1.781709 0.000000 3.630700 4.654725 2.644224 2.109837 3.735193 3.526965 1.101760 2.213796 4.125888 4.601785 3.458253 2.258654 4.412648 4.472905 4.207919 4.113853 3.819931 0.000000 5.764890 5.933526 4.572626 3.320719 5.750539 3.959734 2.169837 1.107704 5.815773 6.242917 5.111376 4.558304 6.081574 6.651225 4.667523 4.732535 3.503792 2.555373 0.000000 5.288653 4.805241 4.295864 2.783625 5.198606 2.781483 2.191209 1.102565 5.033963 5.663329 4.835001 4.687777 5.214735 6.232826 3.639524 3.374956 2.060128 3.136792 1.787980 0.000000 4.948656 4.811962 4.554298 3.288638 5.320800 3.895353 2.169453 1.108276 4.663818 4.836069 5.375742 4.612869 5.586069 6.312053 4.884700 4.278363 3.535746 2.590137 1.776767 1.782865 0.000000 2.809556 3.051535 4.580606 4.354353 4.157107 5.124021 4.090087 4.591129 2.147095 1.105206 5.677954 4.544947 4.521846 4.867470 6.079387 4.749708 5.521845 3.984618 5.479746 5.098830 4.008841 0.000000 2.526639 3.270993 4.897598 5.179879 4.000100 5.935851 5.253441 6.072874 2.165732 1.101568 5.902190 4.833153 4.399257 4.361614 6.712870 5.421114 6.576469 5.047320 6.962096 6.559271 5.653894 1.781982 0.000000 3.313522 2.643468 5.456533 5.302804 4.598965 5.674157 5.382786 5.851170 2.150393 1.099941 6.457077 5.676601 4.618678 5.241089 6.567740 4.970629 6.112325 5.498523 6.858589 6.091784 5.314554 1.792712 1.809640 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:8,6,10,7,3,5,4,9,2,1/CRV:4.3,7.3,8.3,9.1/rA:24OO1CC3CCC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s7;s1s2;s9;s3;s3;s5;s5;s6;s6;s6;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6209986 0.8675967 0.7452328 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= 3916 NPrTT= 19558 LenC2= 3778 LenP2D= 13223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.03D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.805764264989 -462.785989367701 0.019774897288 -462.955433429700 -0.169444061999 -462.506441639963 0.448991789737 -463.053224356964 -0.546782717001 -463.084685833401 -0.031461476437 -463.086553505239 -0.001867671838 -463.086659059797 -0.000105554557 -463.086663815657 -0.000004755861 -463.086825423299 -0.000161607641 -463.086825601393 -0.000000178094 -463.086825714553 -0.000000113160 -463.086825802813 -0.000000088260 -463.086825813545 -0.000000010732 -463.086825813888 -0.000000000343 -463.086825814068 -0.000000000180 -463.086825814088 -0.000000000021 -463.086825814089 -0.000000000001 -463.086825814 18 4.607558464861e+02 -2.166616913336e+03 6.995971918851e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 4160749568 MDV= 4126594915 LenX= 4126594915 LenY= 4126578090 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35169528. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.22D+02 6.62D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 6.15D+01 2.33D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.84D-01 4.35D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 4.98D-05 8.11D-04. 33 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 2.26D-09 4.56D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 5.90D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.631 -3.958 101.842 0.715 -4.045 86.759 123.400 -11.408 169.500 3.261 -13.144 169.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.100S Tue Jun 6 17:37:30 2017 -18.79899 -18.75584 -10.02718 -9.95141 -9.90476 -9.90261 -9.90249 -9.89082 -9.88511 -9.87833 -1.00002 -0.92468 -0.73997 -0.69920 -0.66933 -0.64024 -0.59853 -0.55974 -0.49694 -0.46090 -0.44075 -0.42648 -0.41470 -0.39938 -0.38799 -0.38021 -0.36344 -0.35955 -0.35029 -0.34163 -0.32905 -0.32591 -0.32188 -0.30561 -0.29083 -0.28144 -0.25041 -0.22459 -0.19851 -0.04069 -0.00499 0.05643 0.09192 0.10410 0.10702 0.10879 0.12528 0.12943 0.13832 0.14733 0.14936 0.15594 0.16168 0.16364 0.17359 0.17603 0.18365 0.19104 0.19710 0.21253 0.22455 0.23322 0.25585 0.26357 0.27033 0.27548 0.28385 0.28698 0.29622 0.31825 0.33086 0.33880 0.34423 0.36534 0.37567 0.38879 0.39231 0.41927 0.43574 0.45614 0.47721 0.48829 0.49865 0.51387 0.53800 0.57328 0.60400 0.62675 0.66593 0.70375 0.74441 0.76527 0.82842 0.85973 0.86395 0.88876 0.90628 0.91605 0.96944 0.98413 1.00699 1.01157 1.05021 1.06549 1.07160 1.08368 1.10945 1.12233 1.13679 1.15061 1.18131 1.22021 1.27065 1.30404 1.33719 1.38303 1.65137 1.70473 22.36524 22.40038 22.53182 22.61023 22.61558 22.63130 22.66985 22.74188 41.50421 41.53087 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.254019 -0.263456 -0.523140 0.456190 -0.305608 -0.832126 -0.320092 -0.731454 0.307500 -0.748131 0.199835 0.227420 0.243950 0.221303 0.211378 0.272036 0.220038 0.210500 0.222489 0.222103 0.222973 0.250091 0.246844 0.243375 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.254019 -0.263456 -0.095885 0.456190 0.159645 -0.128673 -0.109591 -0.063890 0.307500 -0.007821 0.00000 -1.09949929e-01 -7.28896331e-02 -6.28691624e-01 8.86314536e+01 -3.95752915e+00 1.01841965e+02 7.14597032e-01 -4.04463792e+00 8.67588219e+01 -13.0938 -4.6914 -0.0005 -0.0004 -0.0003 10.2395 32.5820 52.1542 66.1058 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 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 32.4462 52.1393 66.0504 88.1233 111.8913 118.9326 130.0513 177.0880 248.7079 286.6814 309.0496 375.6096 390.4677 442.1257 488.2664 545.5784 566.1937 603.2164 731.7074 767.3274 821.2647 889.5033 919.5718 959.5509 983.5171 1001.0980 1026.4992 1039.8813 1041.4886 1049.2758 1068.2919 1121.0519 1192.6413 1206.2053 1225.4829 1240.6347 1330.4326 1352.5157 1365.8329 1381.6910 1393.7484 1400.8293 1444.5492 1453.5975 1455.2277 1457.4066 1465.5631 1466.6234 1477.7515 1484.1930 1648.7715 1693.2645 2957.4527 2965.1096 2967.3802 3006.9379 3027.3277 3033.3582 3040.5179 3043.1565 3070.6173 3090.1637 3096.7994 3099.7862 3101.0956 3141.5404 4.0260 2.5656 1.1935 3.3340 1.4896 1.6874 1.3652 2.2193 3.3571 2.6047 2.4213 2.8976 2.0942 3.0352 2.9467 2.3221 2.7995 4.5049 2.8014 3.4593 1.2795 2.5539 1.8747 2.1923 1.5891 1.8177 2.4519 1.5153 1.6254 1.5535 1.8972 2.7160 1.8879 1.7845 1.9417 1.1982 1.5020 1.2807 1.2861 1.2538 1.3690 1.2130 1.0981 1.0666 1.0567 1.0770 1.0567 1.0479 1.0646 1.0631 8.5948 6.4569 1.0636 1.0384 1.0393 1.0377 1.0619 1.0968 1.0964 1.0919 1.0896 1.0965 1.0948 1.0952 1.1082 1.1021 0.0025 0.0041 0.0031 0.0153 0.0110 0.0141 0.0136 0.0410 0.1223 0.1261 0.1363 0.2409 0.1881 0.3496 0.4139 0.4072 0.5288 0.9658 0.8837 1.2001 0.5084 1.1906 0.9340 1.1893 0.9056 1.0733 1.5222 0.9654 1.0388 1.0077 1.2757 2.0111 1.5822 1.5297 1.7181 1.0866 1.5664 1.3803 1.4136 1.4102 1.5668 1.4024 1.3501 1.3279 1.3185 1.3478 1.3373 1.3281 1.3698 1.3798 13.7659 10.9075 5.4809 5.3791 5.3918 5.5280 5.7340 5.9460 5.9720 5.9579 6.0530 6.1689 6.1859 6.2001 6.2792 6.4083 0.0650 2.9213 0.2335 0.6895 1.0694 5.7787 1.6113 1.4881 3.6419 2.8291 6.3508 4.9482 0.7545 5.6154 5.5892 4.2873 16.8012 4.1845 7.1916 4.8633 26.7571 5.4682 1.4783 22.9060 10.1880 40.0356 53.1888 3.1447 5.6133 3.1846 14.2243 9.0723 98.5011 129.8871 26.4248 17.0425 0.7432 1.8606 0.5772 53.2369 12.1778 31.9606 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