Gaussian 09 GINC-KIMIK2133 CBGUSER 000084166 EM64L-G09RevD.01 14-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 148.0725 0 1 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,1,2,3/E:(1,2)(4,5)(9,10)/CRV:6.3,8.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1;s2;s6;s7;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25550.inp" -scrdir="/scratch/" chk=000084166.chk nprocshared=8 mem=31GB #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 000084166 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 16 16 16 16 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 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 5 6 5 7 5 10 10 12 8 13 14 9 15 16 17 18 19 20 21 22 11 23 24 25 1.4373 1.4217 1.4338 1.4215 1.4476 1.3631 1.2234 1.0971 1.514 1.0948 1.0955 1.5138 1.0951 1.095 1.0936 1.095 1.0951 1.0936 1.095 1.095 1.4985 1.093 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 1 1 1 2 2 3 1 1 1 8 8 13 2 2 2 9 9 15 6 6 6 17 17 18 7 7 7 20 20 21 3 3 4 10 10 10 23 23 24 1 2 3 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 11 11 11 11 11 11 6 7 10 2 3 12 3 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 11 11 23 24 25 24 25 25 113.1924 112.3912 116.7586 112.889 110.8453 107.1729 111.29 107.369 106.9443 109.0018 110.4513 109.5574 109.2801 109.7157 108.8223 109.0125 110.3809 110.4316 109.24 109.0352 108.7154 110.9537 110.6242 110.5875 108.8289 108.8256 106.9078 110.9754 110.6051 110.5974 108.8238 108.8175 106.9073 126.4829 109.4747 124.0424 109.8446 109.811 109.3626 110.6661 108.5613 108.5614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 5 5 5 10 10 10 5 5 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 4 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 6 6 6 5 5 5 7 7 7 5 5 5 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 2 3 12 8 13 14 1 3 12 9 15 16 1 2 12 4 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 59.0567 -175.3179 -58.9536 179.9938 -59.9317 59.9293 62.9439 -62.4414 -179.1607 -179.999 -60.0103 60.2331 174.5859 -58.8978 58.0805 -0.0041 179.964 -179.7414 -58.8519 59.3979 59.4637 -179.6468 -61.397 -59.7747 61.1148 179.3646 -179.9752 -59.0904 59.1531 59.3338 -179.7813 -61.5379 -59.3466 61.5382 179.7817 60.8601 -61.0653 179.9074 -119.1708 118.9037 -0.1235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4227 LenP2D= 14289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.80D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00259 0.00500 0.00603 0.00763 0.00804 0.00942 0.01343 0.02833 0.04612 0.05339 0.05602 0.05624 0.05703 0.05726 0.05759 0.05797 0.05816 0.07333 0.07431 0.08043 0.09786 0.10635 0.11169 0.11290 0.13447 0.13523 0.15873 0.15957 0.15992 0.16000 0.16009 0.16026 0.16050 0.16074 0.16614 0.20836 0.21386 0.21952 0.22237 0.24350 0.24388 0.25463 0.26475 0.28959 0.30848 0.31045 0.31322 0.33905 0.34112 0.34152 0.34231 0.34236 0.34237 0.34245 0.34302 0.34320 0.34380 0.34408 0.34491 0.34534 0.34612 0.35291 0.36776 0.41380 0.42385 0.42857 0.54017 0.91021 RFO step: Lambda=-8.42736410D-08. 1 2 3 0.00253565 0.00000359 0.00000000 0.00000245 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.70445 2.81646 2.65743 2.82279 2.86820 2.64372 2.36873 2.08623 2.88354 2.09519 2.09116 2.88341 2.08836 2.08918 2.08878 2.08474 2.08583 2.08893 2.08540 2.08551 2.85836 2.08778 2.08377 2.07784 1.99862 2.01962 2.01656 1.98922 1.85978 1.97395 1.86367 1.87680 1.89559 1.86521 1.90225 1.89014 1.94114 1.94793 1.91536 1.85746 1.89456 1.89091 1.95863 1.95476 1.90498 1.91942 1.92874 1.93497 1.89350 1.89282 1.89342 1.91957 1.93262 1.93329 1.89300 1.89348 1.89083 2.15038 1.93103 2.20177 1.91193 1.92928 1.91530 1.87433 1.90722 1.92523 2.04233 -2.18999 -0.10855 3.03581 -1.14797 0.93496 0.89695 -1.15167 3.09976 -3.06017 -0.94859 1.11801 1.32326 -2.82769 -0.80848 0.03802 -3.10135 3.12885 -1.06431 1.03570 1.05453 -3.13862 -1.03862 -1.09090 0.99913 3.09914 -3.13019 -1.03822 1.05999 1.08301 -3.10820 -1.00999 -1.06679 1.02518 3.12339 1.22132 -0.84071 -2.96799 -1.91797 2.30318 0.17591 0.00001 0.00009 0.00005 0.00005 -0.00010 -0.00011 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00009 0.00003 0.00002 -0.00042 0.00025 -0.00013 0.00002 -0.00002 0.00005 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00009 0.00008 -0.00018 0.00012 -0.00006 0.00006 -0.00009 0.00019 -0.00004 0.00015 -0.00005 0.00000 0.00009 -0.00014 -0.00004 -0.00009 0.00010 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00000 -0.00005 -0.00017 0.00022 -0.00004 -0.00006 0.00006 0.00004 -0.00002 0.00001 0.00037 0.00041 0.00068 0.00142 0.00148 0.00137 -0.00010 -0.00018 -0.00038 -0.00206 -0.00212 -0.00210 -0.00019 -0.00031 -0.00029 0.00013 0.00010 0.00056 0.00056 0.00053 0.00040 0.00040 0.00037 0.00052 0.00052 0.00049 -0.00032 -0.00029 -0.00033 -0.00019 -0.00016 -0.00019 -0.00022 -0.00019 -0.00022 -0.00009 -0.00008 -0.00009 -0.00012 -0.00012 -0.00013 0.00005 0.00024 0.00018 0.00015 -0.00027 -0.00022 0.00003 0.00001 -0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 -0.00008 0.00004 0.00013 0.00021 0.00000 -0.00012 0.00013 -0.00010 -0.00013 -0.00002 -0.00018 0.00002 0.00012 0.00010 -0.00005 -0.00018 0.00003 -0.00004 0.00014 0.00007 -0.00002 0.00011 -0.00015 0.00009 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00004 0.00004 0.00005 -0.00009 -0.00002 -0.00001 -0.00006 0.00004 0.00003 0.00002 -0.00086 -0.00057 -0.00080 0.00092 0.00095 0.00080 0.00047 0.00025 0.00039 -0.00191 -0.00183 -0.00186 -0.00016 0.00017 0.00005 -0.00013 -0.00007 0.00078 0.00069 0.00065 0.00094 0.00085 0.00081 0.00084 0.00076 0.00072 -0.00025 -0.00024 -0.00021 -0.00025 -0.00024 -0.00021 -0.00037 -0.00036 -0.00033 -0.00025 -0.00027 -0.00025 -0.00019 -0.00022 -0.00019 0.00018 0.00015 0.00021 0.00017 -0.00069 0.00003 -0.00010 0.00003 -0.00007 0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00006 -0.00001 -0.00002 0.00000 -0.00012 -0.00005 0.00021 0.00003 0.00012 -0.00018 0.00019 -0.00019 0.00006 -0.00006 -0.00003 -0.00004 0.00012 0.00019 -0.00019 -0.00022 -0.00006 0.00006 0.00015 0.00008 -0.00001 0.00010 -0.00016 0.00008 -0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00005 0.00003 -0.00001 0.00003 -0.00001 -0.00012 0.00013 -0.00006 -0.00007 0.00000 0.00008 0.00002 0.00003 -0.00049 -0.00016 -0.00011 0.00234 0.00244 0.00217 0.00037 0.00007 0.00000 -0.00397 -0.00395 -0.00397 -0.00035 -0.00015 -0.00024 0.00000 0.00002 0.00133 0.00125 0.00118 0.00134 0.00125 0.00118 0.00136 0.00128 0.00121 -0.00057 -0.00053 -0.00054 -0.00044 -0.00040 -0.00040 -0.00059 -0.00056 -0.00056 -0.00033 -0.00035 -0.00035 -0.00031 -0.00033 -0.00033 2.70464 2.81661 2.65765 2.82296 2.86751 2.64375 2.36863 2.08627 2.88347 2.09521 2.09119 2.88339 2.08837 2.08917 2.08877 2.08474 2.08582 2.08892 2.08540 2.08550 2.85842 2.08777 2.08376 2.07784 1.99851 2.01957 2.01677 1.98925 1.85990 1.97377 1.86386 1.87661 1.89565 1.86515 1.90222 1.89010 1.94126 1.94812 1.91517 1.85723 1.89450 1.89097 1.95878 1.95484 1.90497 1.91952 1.92858 1.93504 1.89346 1.89285 1.89341 1.91959 1.93261 1.93324 1.89303 1.89347 1.89086 2.15037 1.93091 2.20190 1.91187 1.92921 1.91531 1.87441 1.90724 1.92526 2.04184 -2.19015 -0.10866 3.03815 -1.14554 0.93713 0.89732 -1.15159 3.09976 -3.06414 -0.95254 1.11404 1.32291 -2.82784 -0.80872 0.03802 -3.10133 3.13018 -1.06306 1.03688 1.05587 -3.13737 -1.03743 -1.08953 1.00041 3.10035 -3.13076 -1.03875 1.05946 1.08257 -3.10860 -1.01040 -1.06739 1.02463 3.12283 1.22099 -0.84107 -2.96833 -1.91828 2.30285 0.17558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000020 0.008380 0.002536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.864015e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 5 6 5 7 5 10 10 12 8 13 14 9 15 16 17 18 19 20 21 22 11 23 24 25 1.4311 1.4904 1.4063 1.4938 1.5178 1.399 1.2535 1.104 1.5259 1.1087 1.1066 1.5258 1.1051 1.1055 1.1053 1.1032 1.1038 1.1054 1.1035 1.1036 1.5126 1.1048 1.1027 1.0995 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 5 5 5 1 1 1 2 2 3 1 1 1 8 8 13 2 2 2 9 9 15 6 6 6 17 17 18 7 7 7 20 20 21 3 3 4 10 10 10 23 23 24 1 2 3 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 11 11 11 11 11 11 6 7 10 2 3 12 3 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 11 11 23 24 25 24 25 25 114.5126 115.7158 115.5406 113.974 106.5577 113.0988 106.7803 107.5327 108.6095 106.8684 108.991 108.2968 111.2191 111.6084 109.742 106.4244 108.5506 108.3412 112.2215 111.9995 109.1473 109.9747 110.5086 110.8655 108.4893 108.4506 108.4849 109.9834 110.7311 110.7694 108.4608 108.4883 108.3365 123.2078 110.6399 126.1521 109.5455 110.5399 109.7388 107.391 109.2759 110.3076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 7 7 7 5 5 5 10 10 10 5 5 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 5 5 5 6 6 6 5 5 5 7 7 7 5 5 5 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 2 3 12 8 13 14 1 3 12 9 15 16 1 2 12 4 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 117.0169 -125.4773 -6.2192 173.9388 -65.7741 53.5695 51.3917 -65.9858 177.603 -175.3347 -54.3502 64.0573 75.817 -162.015 -46.3224 2.1784 -177.6942 179.2697 -60.9802 59.341 60.4204 -179.8296 -59.5084 -62.5038 57.2462 177.5675 -179.3469 -59.4854 60.7331 62.0517 -178.0868 -57.8683 -61.1228 58.7387 178.9572 69.9763 -48.1694 -170.0531 -109.8917 131.9626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.0725 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,1,2,3/E:(1,2)(4,5)(9,10)/CRV:6.3,8.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1;s2;s6;s7;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392636 0.000000 2.375273 2.378786 0.000000 4.171686 2.838420 2.310403 0.000000 1.437263 1.433838 1.447578 2.759633 0.000000 1.421718 2.864388 3.656980 5.053824 2.386726 0.000000 2.884509 1.421494 2.856739 3.659285 2.372625 3.472813 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-0.02238 -0.06337 -0.00266 -0.00723 -0.00627 -0.12637 0.03572 -0.03566 0.01135 -0.02232 -0.02947 -0.01048 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 O 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 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 25 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 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 O 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 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|25 H 1S|2S 1.13229 0.85942 0.94030 0.89618 0.94762 1.30107 1.20012 0.11735 0.45397 0.39472 1.13235 0.85935 0.94619 0.89526 1.34556 0.97346 1.12253 0.47521 0.14574 0.32277 1.13231 0.85932 0.94818 0.87531 0.98623 1.25092 1.22019 0.10667 0.45437 0.39434 1.13250 0.85916 0.97786 0.84309 1.31118 1.01639 1.06488 0.42176 0.33266 0.23860 1.17458 0.81401 0.77566 0.46194 0.75345 0.79052 0.90071 0.00028 0.09204 0.15975 1.17432 0.81422 0.74734 0.57801 0.77137 0.96919 0.88244 0.00926 0.17120 0.11593 1.17429 0.81425 0.74539 0.57709 0.97759 0.86203 0.79243 0.19011 0.02985 0.06885 1.17419 0.81433 0.72787 0.67041 0.88651 0.93174 0.91746 0.14908 0.22138 0.19256 1.17419 0.81433 0.72753 0.67155 0.93905 0.86951 0.92764 0.24011 0.12075 0.20794 1.17458 0.81404 0.81175 0.19665 0.83685 0.76690 0.86659 0.06172 0.13050 0.08359 1.17413 0.81429 0.72866 0.70235 0.90549 0.93748 0.92110 0.17540 0.20882 0.19271 0.52011 0.25054 0.52042 0.25956 0.52217 0.28012 0.52090 0.26276 0.52203 0.26922 0.51205 0.27581 0.51230 0.25616 0.51228 0.25857 0.51241 0.27842 0.51197 0.25067 0.51300 0.26333 0.50737 0.24242 0.50779 0.24653 0.50799 0.24591 -1.3872 0.0624 -1.4715 2.0233 -59.1279 -64.0358 -70.2227 3.0887 -8.3343 5.4393 5.3342 0.4263 -5.7605 3.0887 -8.3343 5.4393 4.3406 3.7571 2.4760 9.2649 15.6031 -11.3049 -1.5873 3.1581 1.8607 -2.6431 -1776.3638 -865.3030 -239.4008 19.8960 -41.2714 11.5194 1.4105 5.5756 4.7175 -447.7586 -368.3475 -184.5171 -1.9063 4.1839 0.4891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,1,2,3/E:(1,2)(4,5)(9,10)/CRV:6.3,8.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1;s2;s6;s7;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379322 0.000000 2.364290 2.348113 0.000000 3.065550 4.089949 2.334358 0.000000 1.431135 1.406254 1.517786 2.758974 0.000000 1.490406 3.455733 3.522224 3.273545 2.457513 0.000000 2.876269 1.493758 2.923034 5.009159 2.455971 4.197807 0.000000 2.422713 4.662360 4.578345 4.239514 3.740999 1.525905 5.046395 0.000000 4.244329 2.418342 4.278407 6.372531 3.724472 5.404112 1.525833 6.269434 0.000000 3.003583 3.608949 1.398996 1.253479 2.468169 3.745602 4.298395 4.697540 5.671992 0.000000 4.305386 4.724022 2.395185 2.469031 3.800421 5.161052 5.134011 5.931004 6.457799 1.512581 0.000000 2.122880 2.032660 2.142870 2.536706 1.103986 2.509095 3.383499 3.990478 4.445488 2.642147 4.082356 0.000000 2.127455 3.417822 4.114729 4.046121 2.766271 1.108727 4.278707 2.186850 5.236788 4.515770 5.989537 2.624167 0.000000 2.116935 3.887460 3.472084 2.525079 2.662169 1.106597 4.835491 2.190115 6.088354 3.311320 4.739689 2.372680 1.811821 0.000000 2.504928 2.122015 3.304721 5.137416 2.680521 3.760784 1.105114 4.326310 2.196557 4.553545 5.456968 3.672290 3.893326 4.574664 0.000000 3.253033 2.119639 2.593323 4.874134 2.748569 4.707082 1.105548 5.504493 2.194131 3.941243 4.480137 3.735992 4.997147 5.206438 1.801383 0.000000 3.396077 5.530329 5.496163 4.816700 4.596553 2.168520 6.037801 1.105335 7.189918 5.478019 6.739445 4.639723 2.529706 2.547851 5.337506 6.553087 0.000000 2.677792 5.053404 4.471398 3.987765 3.993211 2.173699 5.322584 1.103198 6.678878 4.390181 5.431555 4.345806 3.102416 2.521487 4.613463 5.570475 1.792267 0.000000 2.669724 4.690515 4.964316 5.073934 4.050217 2.178641 4.803701 1.103772 5.899694 5.335372 6.523424 4.483007 2.536558 3.107320 3.918674 5.350324 1.792297 1.790950 0.000000 4.927097 3.393972 4.981500 7.160082 4.589606 6.148275 2.168629 6.827692 1.105416 6.373016 7.012306 5.416937 6.050053 6.901403 2.553275 2.544280 7.787428 7.165398 6.332934 0.000000 4.839699 2.662054 4.401167 6.523029 4.016838 5.998314 2.176712 7.025356 1.103546 5.766996 6.454915 4.588833 5.819499 6.537829 3.109961 2.539615 7.929703 7.413378 6.775358 1.792295 0.000000 4.381498 2.673116 4.857562 6.729128 3.979464 5.301455 2.177238 6.157607 1.103604 6.205470 7.167751 4.548641 4.920701 6.059453 2.537960 3.108966 6.972119 6.733009 5.723846 1.792651 1.789424 0.000000 4.366608 5.012960 2.739848 3.114256 4.138801 5.330575 5.127251 5.860074 6.501220 2.150967 1.104808 4.648328 6.245160 5.065003 5.304291 4.376473 6.736813 5.228600 6.346512 6.905031 6.622733 7.267867 0.000000 4.830877 4.706275 2.588746 3.232990 4.059911 5.824597 5.068929 6.727036 6.226300 2.161993 1.102686 4.345858 6.536424 5.467178 5.589344 4.313047 7.577508 6.323493 7.240763 6.763889 6.054376 7.019456 1.778980 0.000000 5.050402 5.641894 3.332374 2.629652 4.606324 5.676548 6.171720 6.394563 7.501615 2.149488 1.099545 4.698813 6.534929 5.075157 6.463191 5.564520 7.082183 5.828904 7.110771 8.091790 7.476307 8.168451 1.797677 1.807347 0.000000 1.0650569 0.7735464 0.4958220 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4212 LenP2D= 14163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.83D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -574.986431377990 -574.949247783224 0.037183594766 -575.189332715952 -0.240084932728 -575.072294488605 0.117038227347 -575.269416344979 -0.197121856375 -575.299334069231 -0.029917724252 -575.299800406289 -0.000466337058 -575.299923840139 -0.000123433850 -575.299932657317 -0.000008817178 -575.299950353421 -0.000017696103 -575.299950165246 0.000000188175 -575.299950509451 -0.000000344205 -575.299950514512 -0.000000005061 -575.299950516810 -0.000000002298 -575.299950516900 -0.000000000090 -575.299950516912 -0.000000000012 -575.299950516899 0.000000000013 -575.299950517 17 5.733809559391e+02 -2.705056729254e+03 8.775257529802e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.45771441e-01 2.45326675e-02 -5.78932918e-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 25 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036494478 0.008258025 -0.037072828 -0.001467276 0.017239587 0.022719030 -0.036264762 0.009424175 -0.027276551 0.000488768 -0.014322622 0.035621280 -0.012622765 0.000656163 0.029613882 -0.021116730 -0.005232440 0.013166961 -0.002334501 -0.023495640 -0.024042617 0.001859345 0.004964207 -0.007363210 0.001059274 -0.002048724 0.008494164 0.029634287 0.008779503 -0.014369890 0.007136021 -0.000173460 0.000250601 0.002990419 -0.004862563 0.011613411 0.000615860 -0.008428503 0.004454963 0.000698344 0.002452299 0.011500500 -0.005956942 0.003963855 -0.006701917 0.005328106 0.003560785 -0.006920298 -0.004947300 -0.001635092 0.004149799 -0.000523555 0.006290567 0.000075685 -0.001307059 -0.003823895 -0.004875338 -0.000503439 -0.003313867 -0.005872740 0.005711077 -0.001774973 0.001931562 -0.005720073 -0.002183605 0.002668579 -0.001365204 0.005677586 -0.005807777 -0.001181859 0.001221025 -0.008405998 0.003295486 -0.001192393 0.002448746 0.037072828 0.012858224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.322916141317 -575.322968529138 -0.000052387821 -575.322968357516 0.000000171622 -575.322967356218 0.000001001298 -575.322966650369 0.000000705849 -575.322967554792 -0.000000904423 -575.322967544875 0.000000009918 -575.322967561443 -0.000000016568 -575.322967561721 -0.000000000278 -575.322967561734 -0.000000000013 -575.322967561738 -0.000000000004 -575.322967562 11 5.726814807538e+02 -2.679596939382e+03 8.655655195810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418840. IVT= 77664 IEndB= 77664 NGot= 4160749568 MDV= 4114673469 LenX= 4114673469 LenY= 4114653984 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= 9591 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 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 -18.800677 -18.778280 -18.775879 -18.761378 -10.048944 -10.033080 -9.947063 -9.941851 -9.908226 -9.888705 -9.886471 -1.020702 -0.975344 -0.924928 -0.917983 -0.707873 -0.684248 -0.683865 -0.604945 -0.567321 -0.547001 -0.510680 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22.522500 22.606159 22.623515 22.628392 41.482851 41.509937 41.529887 41.583749 29.115011 29.116451 29.116784 29.117201 15.962669 15.958554 15.959850 15.959549 15.954914 15.956668 15.956633 2.370298 2.541360 2.654603 2.856666 1.579976 1.523361 1.533460 1.814526 1.494482 1.657916 1.707869 1.552845 1.489694 1.798255 1.126955 1.241828 1.058437 1.881700 1.228677 1.510421 1.440079 1.294325 1.459109 1.380239 1.449175 1.218003 1.736285 2.019153 2.205152 2.285831 2.193530 2.453540 2.408703 2.264322 2.482488 2.082447 2.100420 1.380425 1.465514 1.217939 1.321794 1.276526 1.323818 1.280939 1.287762 1.210330 1.243860 1.258444 1.131545 1.162606 1.792309 1.170136 1.373127 1.344279 1.642126 2.090827 1.858614 1.282665 1.173249 1.470980 1.418879 1.412263 1.437124 1.459160 1.671376 1.448855 1.362208 1.448627 1.986173 1.841304 2.649383 2.043602 2.138906 2.040875 2.280539 2.366300 2.341689 2.747870 1.838651 2.381053 2.622444 2.751315 2.373876 2.667510 2.691872 2.719849 2.818479 2.829640 3.000570 2.910093 2.865896 2.898781 2.798343 3.013239 2.943888 2.851630 2.732302 2.649900 2.571817 2.559109 2.622429 2.556723 2.692355 2.590929 2.800007 2.665873 2.749511 3.011626 2.914845 2.801191 2.705081 3.010139 5.009954 5.278179 5.252139 5.175179 57.403061 57.388966 57.406919 57.408579 57.386817 57.381593 57.381311 105.850783 105.845466 105.843936 105.848655 5.726814807538D+02 PT2254S 2017-06-14T21:29:12.000+02:00 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 O O O O C C C C C C C H H H H H H H H H H H H H H -0.243036 -0.218432 -0.227841 -0.198101 0.077055 -0.233279 -0.231879 -0.685510 -0.692587 0.256847 -0.760434 0.229348 0.220021 0.197713 0.216341 0.208753 0.212131 0.231540 0.229146 0.209174 0.237363 0.223674 0.250205 0.245687 0.246102 0.00000 -10.03308 -9.94706 -9.94185 -9.90823 -9.88870 -9.88647 -1.02070 -0.97534 -0.92493 -0.91798 -0.70787 -0.68425 -0.68386 -0.60494 -0.56732 -0.54700 -0.51068 -0.46985 -0.46490 -0.43616 -0.41912 -0.41097 -0.40870 -0.39707 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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 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 -18.80068 -18.77828 -18.77588 -18.76138 -10.04894 -10.03308 -9.94706 -9.94185 -9.90823 -9.88870 -9.88647 -1.02070 -0.97534 -0.92493 -0.91798 -0.70787 -0.68425 -0.68386 -0.60494 -0.56732 -0.54700 -0.51068 -0.46985 -0.46490 -0.43616 -0.41912 -0.41097 -0.40870 -0.39707 -0.36771 -0.35294 -0.35134 -0.34569 -0.34249 -0.33473 -0.32194 -0.31514 -0.31328 -0.29708 -0.28042 -0.26168 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-0.01999 -0.00558 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 O 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 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 25 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 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 O 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 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|25 H 1S|2S 1.13238 0.85936 0.94438 0.90396 1.06957 1.21014 1.14113 0.24830 0.37354 0.37396 1.13238 0.85934 0.94784 0.89546 1.33450 0.99850 1.09072 0.47717 0.19332 0.31415 1.13245 0.85921 0.95620 0.88863 1.10739 1.08390 1.21500 0.32361 0.25492 0.43341 1.13253 0.85918 0.97463 0.85970 1.16788 1.17327 1.03725 0.37049 0.36579 0.32125 1.17465 0.81406 0.78064 0.46494 0.72361 0.77205 0.92836 0.05908 0.07844 0.17232 1.17445 0.81422 0.74894 0.61207 0.84466 0.87387 0.85448 0.06881 0.11771 0.11688 1.17443 0.81420 0.74679 0.61066 0.97703 0.87314 0.72729 0.18492 0.04582 0.07847 1.17423 0.81437 0.72759 0.67698 0.90033 0.91650 0.90140 0.18136 0.20357 0.17789 1.17422 0.81436 0.72686 0.67991 0.93368 0.86115 0.92309 0.23673 0.12112 0.20818 1.17470 0.81406 0.81600 0.21779 0.84989 0.77900 0.78990 0.05258 0.07305 0.11402 1.17417 0.81433 0.72765 0.71239 0.87984 0.94858 0.91715 0.16106 0.21667 0.19528 0.51355 0.23260 0.51610 0.28010 0.51138 0.24702 0.51311 0.26038 0.51441 0.26211 0.50752 0.28485 0.50841 0.25751 0.50891 0.26603 0.50793 0.28489 0.50884 0.26130 0.50898 0.26365 0.50217 0.24753 0.50360 0.24699 0.50528 0.24950 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 O O O O C C C C C C C H H H H H H H H H H H H H H -0.256715 -0.243381 -0.254715 -0.261968 0.031846 -0.226080 -0.232735 -0.674212 -0.679294 0.319006 -0.747123 0.253841 0.203800 0.241606 0.226508 0.223483 0.207632 0.234085 0.225063 0.207182 0.229860 0.227366 0.250307 0.249410 0.245227 0.00000 -1.14428592e-01 -1.73753258e-01 -4.83243960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2908 -0.4416 -1.2283 1.3373 -57.7530 -67.5461 -65.9068 0.3390 -4.1006 0.4395 5.9823 -3.8108 -2.1715 0.3390 -4.1006 0.4395 37.6222 -7.6501 2.7907 6.4711 20.2865 1.5414 9.2726 2.2914 -19.3311 -8.5152 -1177.6002 -1604.8541 -237.5527 -49.5863 21.1448 -62.2894 -82.0507 31.3815 -86.0393 -448.0052 -247.0614 -311.7077 -30.2926 0.6302 -21.1124 0 -575.3229676 3.83E-9 3.39E-5 4.4476973,-2.8332566,-1.6144407,0.2520639,-3.0487328,0.3267315 C01 [X(C7H14O4)] -0.1144286 -0.1737533 -0.483244 @ 0.000053447 -0.000010645 -0.000053268 -0.000012281 -0.000033803 0.000064670 -0.000058239 0.000091863 0.000086739 -0.000009498 0.000010561 0.000005104 0.000088534 0.000022404 -0.000074290 -0.000076567 0.000079946 0.000027085 -0.000002155 -0.000035829 -0.000077408 -0.000002150 -0.000032885 0.000009972 0.000005673 -0.000002558 0.000014464 -0.000037788 -0.000120946 -0.000022005 0.000034647 0.000009914 -0.000012589 0.000002500 -0.000002715 0.000003606 0.000020193 -0.000012237 0.000006936 0.000000283 -0.000004207 0.000014010 0.000001637 0.000006844 -0.000000598 -0.000001768 0.000010918 0.000002952 0.000001897 0.000008351 -0.000005080 0.000005639 -0.000007962 0.000005704 -0.000005617 0.000004111 0.000006346 0.000002797 0.000003612 0.000000346 0.000004678 0.000001950 -0.000007456 0.000004000 0.000005836 -0.000007405 -0.000006435 0.000003768 0.000003919 -0.000005889 0.000002923 0.000003555 -0.000007539 0.000000784 0.000004690 148.0725 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,1,2,3/E:(1,2)(4,5)(9,10)/CRV:6.3,8.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1;s2;s6;s7;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000084166 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,1,2,3/E:(1,2)(4,5)(9,10)/CRV:6.3,8.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1;s2;s6;s7;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10671.inp" -scrdir="/scratch/" chk=000084166-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 000084166 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 16 16 16 16 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 15.9949146 15.9949146 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 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 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| 0.000166 0.000047 0.037419 0.014287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.207205e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.0269693266 138 320 138 44 44 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 25 25 25 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 0 148.0725 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,1,2,3/E:(1,2)(4,5)(9,10)/CRV:6.3,8.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1;s2;s6;s7;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379322 0.000000 2.364290 2.348113 0.000000 3.065550 4.089949 2.334359 0.000000 1.431135 1.406253 1.517786 2.758974 0.000000 1.490406 3.455733 3.522224 3.273545 2.457512 0.000000 2.876269 1.493758 2.923035 5.009159 2.455971 4.197807 0.000000 2.422712 4.662360 4.578345 4.239514 3.740999 1.525906 5.046395 0.000000 4.244328 2.418343 4.278407 6.372531 3.724471 5.404112 1.525833 6.269433 0.000000 3.003583 3.608950 1.398997 1.253479 2.468169 3.745602 4.298396 4.697540 5.671992 0.000000 4.305386 4.724021 2.395185 2.469031 3.800420 5.161051 5.134011 5.931003 6.457799 1.512580 0.000000 2.122881 2.032659 2.142870 2.536707 1.103987 2.509095 3.383499 3.990478 4.445488 2.642148 4.082355 0.000000 2.127455 3.417822 4.114729 4.046121 2.766271 1.108726 4.278707 2.186850 5.236788 4.515770 5.989536 2.624167 0.000000 2.116936 3.887460 3.472084 2.525079 2.662170 1.106597 4.835492 2.190115 6.088354 3.311320 4.739688 2.372681 1.811821 0.000000 2.504928 2.122015 3.304721 5.137417 2.680520 3.760784 1.105113 4.326311 2.196556 4.553545 5.456967 3.672290 3.893326 4.574665 0.000000 3.253033 2.119639 2.593323 4.874135 2.748568 4.707081 1.105548 5.504492 2.194131 3.941243 4.480136 3.735992 4.997147 5.206439 1.801383 0.000000 3.396077 5.530329 5.496163 4.816700 4.596553 2.168520 6.037801 1.105335 7.189918 5.478019 6.739445 4.639722 2.529706 2.547851 5.337506 6.553087 0.000000 2.677792 5.053405 4.471398 3.987765 3.993212 2.173700 5.322584 1.103198 6.678878 4.390181 5.431555 4.345807 3.102416 2.521487 4.613464 5.570476 1.792267 0.000000 2.669724 4.690515 4.964317 5.073934 4.050217 2.178642 4.803702 1.103772 5.899694 5.335373 6.523424 4.483008 2.536558 3.107321 3.918675 5.350324 1.792297 1.790950 0.000000 4.927097 3.393972 4.981500 7.160083 4.589606 6.148275 2.168629 6.827692 1.105415 6.373016 7.012306 5.416937 6.050053 6.901404 2.553275 2.544280 7.787428 7.165399 6.332935 0.000000 4.839698 2.662055 4.401167 6.523030 4.016838 5.998314 2.176712 7.025356 1.103547 5.766996 6.454914 4.588833 5.819499 6.537830 3.109961 2.539615 7.929703 7.413379 6.775358 1.792295 0.000000 4.381498 2.673117 4.857562 6.729128 3.979464 5.301454 2.177238 6.157607 1.103604 6.205471 7.167751 4.548641 4.920701 6.059454 2.537959 3.108966 6.972119 6.733010 5.723846 1.792651 1.789424 0.000000 4.366608 5.012960 2.739848 3.114257 4.138801 5.330574 5.127251 5.860074 6.501220 2.150967 1.104808 4.648328 6.245160 5.065003 5.304291 4.376473 6.736813 5.228600 6.346512 6.905030 6.622733 7.267867 0.000000 4.830878 4.706275 2.588747 3.232990 4.059912 5.824597 5.068930 6.727036 6.226301 2.161993 1.102686 4.345859 6.536424 5.467178 5.589344 4.313048 7.577508 6.323494 7.240763 6.763890 6.054376 7.019456 1.778981 0.000000 5.050403 5.641894 3.332374 2.629652 4.606324 5.676548 6.171720 6.394563 7.501615 2.149487 1.099545 4.698813 6.534929 5.075157 6.463191 5.564520 7.082183 5.828905 7.110772 8.091790 7.476307 8.168451 1.797678 1.807346 0.000000 C7H14O4 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 0 148.0725 AuxInfo=1/0/N:8,9,11,6,7,10,5,4,1,2,3/E:(1,2)(4,5)(9,10)/CRV:6.3,8.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1;s2;s6;s7;s3s4;s10;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0650570 0.7735464 0.4958220 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= 4465 NPrTT= 22428 LenC2= 4212 LenP2D= 14163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.83D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.026834925000 -575.122284541485 -0.095449616485 -575.175576411192 -0.053291869708 -574.703699821343 0.471876589849 -575.282582451241 -0.578882629898 -575.308382687338 -0.025800236097 -575.322531478131 -0.014148790794 -575.322942584131 -0.000411105999 -575.322947333233 -0.000004749103 -575.322950413164 -0.000003079931 -575.322909323358 0.000041089806 -575.322909504251 -0.000000180893 -575.322909462618 0.000000041633 -575.322909521107 -0.000000058488 -575.322909526327 -0.000000005221 -575.322909526645 -0.000000000318 -575.322909526664 -0.000000000019 -575.322909526664 0.000000000000 -575.322909527 18 5.726817711134e+02 -2.679597646705e+03 8.655659967383e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348554. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.30D-15 1.28D-09 XBig12= 9.92D+01 3.80D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.30D-15 1.28D-09 XBig12= 4.76D+01 2.08D+00. 75 vectors produced by pass 2 Test12= 5.30D-15 1.28D-09 XBig12= 1.29D-01 5.31D-02. 75 vectors produced by pass 3 Test12= 5.30D-15 1.28D-09 XBig12= 2.62D-05 6.65D-04. 36 vectors produced by pass 4 Test12= 5.30D-15 1.28D-09 XBig12= 1.38D-09 3.21D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.28D-09 XBig12= 4.56D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.490 -1.604 97.116 1.795 -4.656 73.562 155.954 -12.232 141.446 11.008 -13.675 123.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT785.200S 2017-06-14T21:32:49.000+02:00 -18.80067 -18.77826 -18.77585 -18.76138 -10.04893 -10.03307 -9.94706 -9.94185 -9.90823 -9.88870 -9.88647 -1.02070 -0.97534 -0.92492 -0.91798 -0.70787 -0.68425 -0.68386 -0.60494 -0.56732 -0.54700 -0.51067 -0.46984 -0.46489 -0.43616 -0.41912 -0.41097 -0.40870 -0.39707 -0.36771 -0.35294 -0.35134 -0.34569 -0.34248 -0.33473 -0.32194 -0.31514 -0.31328 -0.29707 -0.28041 -0.26167 -0.23957 -0.22634 -0.22003 -0.04728 0.05158 0.06334 0.07090 0.09560 0.09926 0.10370 0.11426 0.12543 0.12911 0.13317 0.14743 0.16086 0.16678 0.17022 0.17444 0.17596 0.18289 0.18674 0.19090 0.19793 0.20070 0.21034 0.21528 0.24722 0.25445 0.26420 0.27030 0.27890 0.27953 0.28207 0.29101 0.30295 0.30581 0.31521 0.33730 0.35513 0.36987 0.37322 0.39400 0.42016 0.44972 0.46619 0.47436 0.50709 0.52057 0.59915 0.64953 0.67517 0.72126 0.75287 0.76109 0.77738 0.83231 0.85353 0.86669 0.87784 0.89236 0.91186 0.92274 0.93211 0.98511 0.99847 1.00960 1.03994 1.06068 1.07579 1.07955 1.08254 1.08762 1.09762 1.11802 1.14173 1.16513 1.20483 1.22132 1.25124 1.27653 1.34411 1.60705 1.64933 1.70398 1.87141 22.35806 22.41779 22.51240 22.52251 22.60616 22.62351 22.62840 41.48287 41.50995 41.52990 41.58377 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 O O O O C C C C C C C H H H H H H H H H H H H H H -0.256799 -0.243516 -0.254777 -0.262017 0.032273 -0.226203 -0.232675 -0.674174 -0.679420 0.319072 -0.747131 0.253742 0.203815 0.241621 0.226506 0.223478 0.207623 0.234084 0.225051 0.207210 0.229890 0.227395 0.250304 0.249415 0.245231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.256799 -0.243516 -0.254777 -0.262017 0.286015 0.219234 0.217309 -0.007416 -0.014925 0.319072 -0.002180 0.00000 2.46805619e-01 1.05150074e-02 4.64483642e-01 1.05489828e+02 -1.60372998e+00 9.71160627e+01 1.79501284e+00 -4.65581071e+00 7.35623717e+01 -11.9109 -8.9602 0.0003 0.0004 0.0010 7.9402 35.3728 46.4018 55.6980 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 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 35.2241 46.3217 55.6810 70.6217 76.9144 86.5798 93.1746 138.6965 208.9825 233.1751 239.2945 259.1940 300.4696 327.0374 346.1315 473.6032 495.8982 565.5109 623.2491 642.1222 783.5138 804.5194 811.5252 821.2965 863.4768 903.1170 976.2099 992.8254 1018.2508 1038.5939 1042.3407 1094.6813 1113.8416 1129.7461 1137.7937 1140.0738 1210.3192 1247.3687 1261.9626 1290.0692 1322.6018 1358.7052 1381.5879 1386.4261 1397.5170 1401.1899 1451.6195 1454.6243 1459.4796 1461.5506 1479.8787 1482.5321 1489.9342 1494.2185 1642.0523 2973.7539 2993.7377 2995.4806 3004.0205 3006.9865 3043.9942 3058.0741 3064.4970 3091.4340 3092.4674 3097.3645 3104.9098 3105.3320 3141.9507 2.5421 2.5198 1.2428 2.2814 4.1883 2.3018 2.8273 4.3082 4.9565 1.3512 1.1744 2.3208 3.2930 4.1886 4.4485 4.1177 4.3109 3.3003 5.8249 5.1261 3.7250 5.0771 1.0989 1.1031 4.1643 4.7479 3.2107 2.4367 2.1496 3.2645 1.6847 3.6907 2.2538 1.9960 1.4433 1.8055 2.9659 1.1603 1.1480 1.2991 1.1545 1.2996 1.2490 1.2316 1.2660 1.3166 1.0634 1.0491 1.0403 1.0404 1.0509 1.0476 1.0843 1.0861 9.1164 1.0580 1.0357 1.0362 1.0568 1.0370 1.1055 1.0881 1.1067 1.0986 1.0987 1.0965 1.1023 1.1020 1.1014 0.0019 0.0032 0.0023 0.0067 0.0146 0.0102 0.0145 0.0488 0.1275 0.0433 0.0396 0.0919 0.1752 0.2639 0.3140 0.5442 0.6246 0.6218 1.3331 1.2453 1.3473 1.9362 0.4264 0.4384 1.8294 2.2816 1.8027 1.4151 1.3131 2.0747 1.0784 2.6058 1.6474 1.5010 1.1008 1.3826 2.5598 1.0637 1.0771 1.2739 1.1899 1.4136 1.4047 1.3949 1.4568 1.5230 1.3202 1.3079 1.3056 1.3094 1.3560 1.3565 1.4182 1.4287 14.4827 5.5124 5.4689 5.4781 5.6190 5.5246 6.0352 5.9955 6.1236 6.1859 6.1908 6.1977 6.2612 6.2608 6.4063 0.1832 0.1864 2.3459 1.5657 0.8418 3.4222 4.6847 2.1601 8.0841 1.1193 0.5897 1.9373 1.7738 9.7306 7.0619 2.0397 11.7891 2.7563 4.0839 5.2397 138.4247 267.8603 3.1021 0.9042 118.9441 2.8972 148.2670 169.0481 23.2780 153.2616 18.6848 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