Gaussian 09 GINC-KIMIK2031 CBGUSER 000274454 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,7,11,8,10,5,6,9,4,2,3,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1O1CCC3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s1s3s4;s6s8;s1;s11;s5;s5;s7;s7;s7;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19473.inp" -scrdir="/scratch/" chk=000274454.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000274454 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 R24 1 1 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 10 11 11 11 12 12 12 9 11 6 9 5 6 7 9 8 13 14 10 15 16 17 10 18 19 12 20 21 22 23 24 1.3673 1.4673 1.1999 1.2106 1.5544 1.573 1.5223 1.5245 1.5066 1.1048 1.1126 1.4859 1.0961 1.0967 1.1039 1.3405 1.0815 1.0786 1.5131 1.1053 1.1041 1.0958 1.1003 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 5 5 5 6 6 7 4 4 4 8 8 13 2 2 4 4 4 4 15 15 16 5 5 10 1 1 3 6 6 8 1 1 1 12 12 20 11 11 11 22 22 23 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 7 9 7 9 9 8 13 14 13 14 14 4 10 10 15 16 17 16 17 17 10 18 18 3 4 4 8 19 19 12 20 21 20 21 21 22 23 24 23 24 24 117.7961 103.7961 112.7897 109.7553 108.8603 109.4343 111.8615 105.3488 111.8746 111.5017 111.786 110.4375 105.9985 125.1024 128.1146 106.7762 111.9115 111.7423 110.5786 108.0334 107.5904 106.75 112.9653 119.8109 127.2227 122.3323 110.7907 126.8697 111.0078 120.2321 128.7584 109.4665 100.4872 108.6232 113.3877 112.9328 111.1311 111.6733 111.3825 111.3517 107.6057 107.8013 106.7928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 11 11 9 9 9 6 6 6 7 7 7 9 9 9 5 5 7 7 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 7 7 4 4 13 13 14 14 2 2 4 4 5 5 18 18 1 1 1 20 20 20 21 21 21 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 4 12 20 21 8 13 14 8 13 14 8 13 14 2 10 2 10 2 10 15 16 17 15 16 17 15 16 17 1 3 1 3 1 3 10 18 10 18 10 18 8 19 8 19 6 19 6 19 22 23 24 22 23 24 22 23 24 5.9674 -174.9529 77.4763 -162.9463 -46.2497 -3.0602 -124.7236 116.7625 114.5996 -7.0639 -125.5778 -119.9466 118.3899 -0.1239 -177.7918 3.0955 61.8524 -117.2603 -60.6811 120.2062 -56.3549 64.9534 -176.2862 58.2817 179.59 -61.6496 179.3397 -59.352 59.4084 -151.6837 27.3443 95.0251 -85.947 -25.6998 153.3282 2.0966 -178.2544 123.8176 -56.5334 -118.4276 61.2214 178.9229 -0.6482 -1.9998 178.4292 -0.0557 179.469 -179.6733 -0.1485 167.6093 -72.0504 47.0404 56.3125 176.6528 -64.2564 -71.2382 49.1022 168.193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 144 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= 4656 NPrTT= 23724 LenC2= 4450 LenP2D= 15596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.01D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00342 0.00439 0.00463 0.00791 0.00982 0.01447 0.02020 0.02101 0.03172 0.04152 0.04288 0.04419 0.05131 0.05471 0.05656 0.05668 0.05721 0.05769 0.05788 0.05877 0.08102 0.08588 0.09434 0.11686 0.13091 0.13748 0.14171 0.15729 0.15903 0.16000 0.16005 0.16023 0.16043 0.16107 0.18048 0.21821 0.22356 0.24507 0.25086 0.25566 0.25783 0.26514 0.28537 0.30249 0.30511 0.30936 0.31202 0.31821 0.32318 0.33145 0.33184 0.33233 0.33346 0.33658 0.33896 0.34089 0.34150 0.34495 0.35883 0.37030 0.38803 0.52074 0.53681 0.81064 1.02364 RFO step: Lambda=-1.88734267D-08. 1 2 0.00031993 0.00000011 0.00000042 0.00000040 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 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.61933 2.83148 2.37245 2.37465 2.94011 3.00074 2.93093 2.90010 2.86337 2.09147 2.09121 2.79664 2.08861 2.08647 2.08069 2.57952 2.07002 2.06380 2.89245 2.08157 2.08694 2.08986 2.08378 2.08457 2.03586 1.81089 1.97969 1.93476 1.88071 1.87961 1.96775 1.83749 1.94944 1.93762 1.94414 1.92388 1.87234 2.18029 2.22742 1.87487 1.91816 1.93450 1.92135 1.89434 1.89906 1.89577 1.97364 2.12729 2.18220 2.15501 1.94827 2.17929 1.92557 2.13395 2.22366 1.92586 1.80306 1.89407 1.95905 1.94880 1.92676 1.91404 1.93456 1.93203 1.88954 1.89453 1.89816 0.09125 -3.01422 1.44804 -2.73774 -0.69242 -0.06193 -2.17446 2.01979 1.97369 -0.13883 -2.22777 -2.07511 2.09555 0.00661 -3.12220 0.05442 1.05709 -2.04947 -1.07027 2.10635 -0.91246 1.18147 -3.00393 1.08175 -3.10750 -1.00972 -3.12966 -1.03573 1.06206 -2.79475 0.38357 1.51851 -1.58636 -0.55390 2.62442 0.05274 -3.09946 2.16872 -0.98347 -2.03810 1.09288 -3.13020 0.00948 -0.02488 3.11481 -0.01756 3.12607 3.13503 -0.00453 3.03151 -1.16633 0.94155 1.03069 3.11603 -1.05927 -1.14362 0.94172 3.04961 0.00004 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00000 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 0.00000 0.00000 0.00001 0.00005 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00006 0.00001 0.00001 -0.00002 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00005 0.00006 0.00003 0.00002 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00005 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00013 0.00002 0.00015 0.00004 0.00013 0.00002 -0.00013 -0.00015 -0.00013 -0.00014 -0.00016 -0.00014 -0.00014 -0.00015 -0.00014 0.00010 0.00008 0.00009 0.00007 0.00010 0.00008 0.00001 -0.00004 -0.00003 -0.00008 -0.00002 -0.00007 -0.00013 -0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00018 0.00015 0.00019 0.00012 0.00009 0.00013 0.00022 0.00019 0.00023 0.00005 -0.00009 -0.00002 -0.00005 -0.00001 -0.00006 0.00001 -0.00011 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00006 0.00002 -0.00002 0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00004 -0.00005 0.00001 0.00003 0.00001 0.00003 -0.00005 -0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00005 0.00006 -0.00001 0.00000 -0.00009 0.00009 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00010 0.00001 0.00010 -0.00001 0.00000 0.00000 -0.00022 -0.00005 -0.00013 -0.00009 -0.00010 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00005 0.00005 0.00002 0.00012 0.00011 0.00012 0.00011 0.00004 0.00003 -0.00017 -0.00021 -0.00018 -0.00017 -0.00021 -0.00018 -0.00014 -0.00018 -0.00015 -0.00012 0.00006 -0.00007 0.00010 -0.00012 0.00005 -0.00013 0.00008 -0.00013 0.00008 -0.00011 0.00010 -0.00021 -0.00020 -0.00019 -0.00019 0.00021 0.00020 -0.00001 -0.00002 0.00065 0.00057 0.00064 0.00065 0.00057 0.00064 0.00063 0.00056 0.00062 0.00010 -0.00009 -0.00002 -0.00003 -0.00002 -0.00007 -0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00008 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00006 0.00000 -0.00003 -0.00006 -0.00001 -0.00002 0.00010 0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00005 0.00007 -0.00007 0.00001 0.00001 0.00001 0.00006 -0.00005 -0.00003 0.00000 -0.00001 -0.00006 0.00007 -0.00003 0.00005 -0.00003 -0.00001 -0.00013 0.00015 0.00007 0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00014 0.00002 0.00013 -0.00002 0.00000 0.00000 -0.00023 -0.00007 -0.00011 -0.00006 -0.00010 -0.00001 0.00003 -0.00002 -0.00003 0.00002 -0.00004 0.00003 0.00008 0.00002 0.00025 0.00012 0.00028 0.00016 0.00017 0.00005 -0.00030 -0.00035 -0.00031 -0.00032 -0.00036 -0.00032 -0.00028 -0.00033 -0.00029 -0.00002 0.00014 0.00002 0.00017 -0.00003 0.00013 -0.00011 0.00004 -0.00016 0.00000 -0.00013 0.00003 -0.00033 -0.00032 -0.00020 -0.00019 0.00020 0.00019 0.00004 0.00003 0.00083 0.00073 0.00083 0.00077 0.00067 0.00077 0.00085 0.00075 0.00086 2.61943 2.83139 2.37243 2.37462 2.94010 3.00067 2.93092 2.90005 2.86340 2.09147 2.09120 2.79672 2.08861 2.08646 2.08067 2.57947 2.07001 2.06377 2.89242 2.08159 2.08694 2.08987 2.08377 2.08455 2.03580 1.81089 1.97966 1.93469 1.88070 1.87959 1.96785 1.83750 1.94941 1.93763 1.94412 1.92387 1.87239 2.18036 2.22735 1.87488 1.91817 1.93450 1.92141 1.89430 1.89903 1.89577 1.97364 2.12723 2.18227 2.15498 1.94832 2.17926 1.92556 2.13382 2.22380 1.92594 1.80307 1.89408 1.95906 1.94875 1.92672 1.91390 1.93458 1.93216 1.88952 1.89453 1.89817 0.09102 -3.01429 1.44793 -2.73780 -0.69251 -0.06195 -2.17443 2.01976 1.97366 -0.13882 -2.22781 -2.07508 2.09563 0.00663 -3.12196 0.05455 1.05736 -2.04932 -1.07010 2.10640 -0.91277 1.18112 -3.00424 1.08143 -3.10787 -1.01004 -3.12994 -1.03606 1.06177 -2.79477 0.38371 1.51853 -1.58618 -0.55393 2.62455 0.05262 -3.09942 2.16856 -0.98348 -2.03823 1.09291 -3.13053 0.00916 -0.02508 3.11461 -0.01736 3.12626 3.13507 -0.00450 3.03233 -1.16561 0.94239 1.03145 3.11670 -1.05849 -1.14277 0.94247 3.05047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001917 0.000320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.013940e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 10 11 11 11 12 12 12 9 11 6 9 5 6 7 9 8 13 14 10 15 16 17 10 18 19 12 20 21 22 23 24 1.3861 1.4984 1.2554 1.2566 1.5558 1.5879 1.551 1.5347 1.5152 1.1068 1.1066 1.4799 1.1052 1.1041 1.1011 1.365 1.0954 1.0921 1.5306 1.1015 1.1044 1.1059 1.1027 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 5 5 5 6 6 7 4 4 4 8 8 13 2 2 4 4 4 4 15 15 16 5 5 10 1 1 3 6 6 8 1 1 1 12 12 20 11 11 11 22 22 23 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 7 9 7 9 9 8 13 14 13 14 14 4 10 10 15 16 17 16 17 17 10 18 18 3 4 4 8 19 19 12 20 21 20 21 21 22 23 24 23 24 24 116.6462 103.7562 113.4277 110.8533 107.7566 107.6937 112.744 105.2804 111.6948 111.0172 111.3913 110.2305 107.2771 124.9214 127.6216 107.4223 109.9027 110.8385 110.085 108.5378 108.808 108.6197 113.0815 121.8847 125.0307 123.4729 111.6277 124.8641 110.3273 122.2666 127.4061 110.3439 103.3078 108.5223 112.2452 111.658 110.3954 109.6663 110.8421 110.6972 108.2625 108.5487 108.7567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 11 11 9 9 9 6 6 6 7 7 7 9 9 9 5 5 7 7 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 7 7 4 4 13 13 14 14 2 2 4 4 5 5 18 18 1 1 1 20 20 20 21 21 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 9 9 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 4 12 20 21 8 13 14 8 13 14 8 13 14 2 10 2 10 2 10 15 16 17 15 16 17 15 16 17 1 3 1 3 1 3 10 18 10 18 10 18 8 19 8 19 6 19 6 19 22 23 24 22 23 24 22 23 5.2281 -172.7022 82.9667 -156.8612 -39.6725 -3.5485 -124.5873 115.7252 113.0842 -7.9546 -127.642 -118.8952 120.0661 0.3786 -178.889 3.1182 60.5667 -117.4261 -61.3219 120.6852 -52.2804 67.6932 -172.1126 61.9797 -178.0468 -57.8525 -179.3165 -59.343 60.8513 -160.1272 21.977 87.0043 -90.8915 -31.7363 150.3679 3.0216 -177.586 124.2587 -56.3489 -116.7747 62.6176 -179.3474 0.5431 -1.4252 178.4652 -1.0061 179.1105 179.624 -0.2595 173.6926 -66.8259 53.9471 59.054 178.5356 -60.6914 -65.5248 53.9568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:12,7,11,8,10,5,6,9,4,2,3,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1O1CCC3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s1s3s4;s6s8;s1;s11;s5;s5;s7;s7;s7;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361002 0.000000 2.259550 3.844184 0.000000 2.381835 2.466731 2.450375 0.000000 3.673398 3.624974 2.875543 1.554449 0.000000 3.253212 1.199895 3.260623 1.572998 2.461059 0.000000 2.648490 3.048795 3.649517 1.522298 2.562597 2.517908 0.000000 4.701992 3.485417 3.756863 2.434352 1.506631 2.330914 3.499228 0.000000 1.367260 3.053263 1.210629 1.524478 2.518390 2.528657 2.523831 3.513433 0.000000 4.538268 2.418426 3.933394 2.455936 2.375486 1.485938 3.492384 1.340510 3.527681 0.000000 1.467341 4.454441 2.715634 3.758120 4.908533 4.501417 4.097599 5.924527 2.427677 5.751879 0.000000 2.433627 4.302651 3.175522 4.367252 5.564638 4.620357 4.949102 6.273896 3.091562 5.847459 1.513141 0.000000 4.219573 4.384821 3.725599 2.217334 1.104794 3.263455 2.587789 2.173947 3.265817 3.152363 5.501114 6.349857 0.000000 3.780394 4.315528 2.396847 2.218523 1.112554 3.208169 3.353177 2.162944 2.509535 3.111722 4.772402 5.447737 1.770842 0.000000 3.721779 3.321063 4.551008 2.182699 2.809162 2.758797 1.096099 3.429957 3.486872 3.418919 5.177372 5.950275 2.593440 3.796894 0.000000 2.789730 4.080870 3.807273 2.181053 2.873961 3.496457 1.096692 4.103553 2.793053 4.367499 4.097171 5.220184 2.618554 3.440786 1.774381 0.000000 2.401295 2.845946 3.988457 2.171950 3.519950 2.770093 1.103912 4.326500 2.778838 4.028068 3.754429 4.500305 3.678056 4.245866 1.775219 1.766116 0.000000 5.704527 4.501796 4.541983 3.459813 2.249381 3.382754 4.445914 1.081510 4.463786 2.172696 6.883837 7.239914 2.625832 2.635128 4.265820 4.942354 5.338889 0.000000 5.419171 2.769675 4.819284 3.479643 3.426931 2.232776 4.423915 2.184175 4.473402 1.078582 6.570280 6.475486 4.151857 4.106970 4.239869 5.362200 4.838702 2.670041 0.000000 1.991248 5.005305 3.718093 4.360169 5.594765 5.152181 4.325247 6.684368 3.236584 6.493192 1.105257 2.199754 6.040312 5.561477 5.379307 4.200415 3.804782 7.670087 7.319407 0.000000 2.099236 5.177410 2.495996 4.073693 4.932085 5.013016 4.555283 6.050516 2.616630 6.092378 1.104079 2.193287 5.491931 4.559627 5.646197 4.377403 4.441993 6.911076 6.969014 1.822202 0.000000 3.390512 5.333991 4.083620 5.444293 6.611846 5.707347 5.965048 7.342694 4.121677 6.922018 2.171392 1.095757 7.379323 6.423485 6.981535 6.158161 5.463172 8.289318 7.519123 2.544291 2.630208 0.000000 2.804627 4.182926 2.702236 4.251956 5.252109 4.377410 5.146815 5.811418 2.955792 5.408645 2.171246 1.100309 6.155152 5.022106 6.106100 5.492683 4.882840 6.704868 5.983224 3.113012 2.493237 1.772204 0.000000 2.608431 3.716642 3.713568 4.329286 5.686094 4.294040 4.781024 6.245337 3.349645 5.613147 2.170413 1.099718 6.472252 5.773314 5.684822 5.227759 4.160688 7.263989 6.136565 2.590125 3.100800 1.773937 1.766138 0.000000 1.6602629 0.6555071 0.6189417 -9.95379 -9.93546 -9.93235 -9.91482 -9.91401 -9.88992 -9.88538 -1.02871 -0.99071 -0.94569 -0.79679 -0.72425 -0.69140 -0.63959 -0.60944 -0.59334 -0.53574 -0.51105 -0.48338 -0.44664 -0.44055 -0.42563 -0.41228 -0.40582 -0.39016 -0.37642 -0.37260 -0.36753 -0.35481 -0.34414 -0.34094 -0.33781 -0.33060 -0.31761 -0.30827 -0.28878 -0.25799 -0.25223 -0.22964 -0.20772 -0.08976 -0.03782 0.01277 0.06371 0.09067 0.09624 0.10673 0.11211 0.11886 0.13019 0.13400 0.14490 0.14688 0.15291 0.16842 0.17329 0.17769 0.18203 0.19029 0.19198 0.20599 0.21570 0.22259 0.24544 0.25188 0.26157 0.27727 0.28173 0.28755 0.29418 0.30324 0.30795 0.32520 0.33183 0.34277 0.35510 0.37154 0.37542 0.39546 0.40359 0.41630 0.41884 0.43461 0.44838 0.46107 0.47714 0.50564 0.52347 0.53878 0.54844 0.55399 0.58855 0.59962 0.64512 0.66722 0.71206 0.74206 0.77705 0.79664 0.81887 0.83109 0.85265 0.86377 0.87513 0.87896 0.91524 0.93910 0.97369 0.99320 1.00035 1.03953 1.06650 1.07701 1.10823 1.11531 1.12974 1.14316 1.15106 1.16924 1.20760 1.27984 1.31480 1.39120 1.41850 1.65439 1.74724 1.77678 22.33061 22.46698 22.49627 22.53834 22.58871 22.62489 22.63882 22.67833 22.70913 41.51955 41.56123 41.56825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79869 -18.76337 -18.75843 -10.02462 -9.99154 -9.95379 -9.93546 -9.93235 -9.91482 -9.91401 -9.88992 -9.88538 -1.02871 -0.99071 -0.94569 -0.79679 -0.72425 -0.69140 -0.63959 -0.60944 -0.59334 -0.53574 -0.51105 -0.48338 -0.44664 -0.44055 -0.42563 -0.41228 -0.40582 -0.39016 -0.37642 -0.37260 -0.36753 -0.35481 -0.34414 -0.34094 -0.33781 -0.33060 -0.31761 -0.30827 -0.28878 -0.25799 -0.25223 -0.22964 -0.20772 -0.08976 -0.03782 0.01277 0.06371 0.09067 0.09624 0.10673 0.11211 0.11886 0.13019 0.13400 0.14490 0.14688 0.15291 0.16842 0.17329 0.17769 0.18203 0.19029 0.19198 0.20599 0.21570 0.22259 0.24544 0.25188 0.26157 0.27727 0.28173 0.28755 0.29418 0.30324 0.30795 0.32520 0.33183 0.34277 0.35510 0.37154 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0.04175 -0.45964 -0.35045 0.17678 0.20191 0.04060 -0.09352 -0.09300 0.29465 0.08884 0.00716 -0.04093 -0.11873 -0.00211 0.01972 -0.13532 0.01310 -0.01096 0.00855 -0.01083 0.00367 -0.02092 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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1.23563 1.15102 1.02145 0.37038 0.28896 0.28273 1.13243 0.85923 0.97162 0.83129 1.30335 1.03233 1.08175 0.42483 0.36436 0.20784 1.17428 0.81386 0.72409 0.56340 0.86369 0.87431 0.87954 0.02788 0.00409 -0.03144 1.17424 0.81419 0.72318 0.68390 0.86318 0.90612 0.91909 0.09992 0.17092 0.20051 1.17462 0.81374 0.79539 0.34729 0.87575 0.84633 0.76306 0.08431 0.08346 0.12643 1.17420 0.81426 0.72517 0.71245 0.94009 0.90744 0.87908 0.22552 0.21179 0.16582 1.17452 0.81407 0.77094 0.49057 0.89447 0.87628 0.79612 0.11927 0.04555 0.15767 1.17454 0.81385 0.80317 0.22622 0.87617 0.74715 0.85666 0.03449 0.16926 0.08581 1.17440 0.81408 0.76004 0.49405 0.88195 0.91780 0.82799 0.14642 0.15248 0.15285 1.17442 0.81418 0.75317 0.59282 0.70529 0.92245 0.95938 0.07790 0.09052 0.17069 1.17419 0.81439 0.72774 0.67147 0.93384 0.85864 0.94469 0.22062 0.10372 0.23591 0.50976 0.25186 0.50152 0.22602 0.51376 0.26506 0.51298 0.25952 0.50577 0.22833 0.51858 0.23351 0.51547 0.21081 0.51535 0.26672 0.51144 0.26112 0.51116 0.26817 0.50923 0.23686 0.50806 0.24910 0.7240 2.2872 -0.5442 2.4600 -55.6288 -69.8720 -77.8689 1.9204 -3.0833 2.5581 12.1611 -2.0821 -10.0790 1.9204 -3.0833 2.5581 40.2819 -39.0292 -25.1251 22.7342 -18.5156 -15.7342 26.9249 -8.1859 -15.9443 -1.6648 -1606.8873 -525.5442 -463.4231 -61.8061 -40.9730 -56.1766 12.1912 -31.5316 14.8172 -370.8974 -375.3035 -170.1247 -7.5011 -6.0675 -11.4337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,7,11,8,10,5,6,9,4,2,3,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1O1CCC3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s1s3s4;s6s8;s1;s11;s5;s5;s7;s7;s7;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.244520 0.000000 2.328444 3.936345 0.000000 2.417541 2.525881 2.477709 0.000000 3.748951 3.690274 2.876625 1.555842 0.000000 3.183815 1.255448 3.299049 1.587923 2.473276 0.000000 2.751041 3.077876 3.716229 1.550979 2.597117 2.535594 0.000000 4.721332 3.545950 3.769304 2.441135 1.515228 2.336010 3.522381 0.000000 1.386090 3.072867 1.256613 1.534668 2.544755 2.521509 2.569281 3.532196 0.000000 4.493465 2.456554 3.960307 2.473638 2.404356 1.479916 3.516698 1.365023 3.532116 0.000000 1.498354 4.337053 2.768607 3.808253 4.989251 4.437407 4.234597 5.938056 2.455436 5.693333 0.000000 2.486459 4.195157 3.325128 4.451012 5.649444 4.570272 5.105515 6.274491 3.192607 5.769655 1.530617 0.000000 4.338272 4.443731 3.728952 2.217800 1.106760 3.274877 2.617018 2.178107 3.301295 3.180905 5.638667 6.479468 0.000000 3.863562 4.365678 2.369463 2.209127 1.106621 3.203055 3.389651 2.163372 2.531037 3.122425 4.857617 5.539468 1.782420 0.000000 3.822242 3.373161 4.589337 2.189569 2.789959 2.775915 1.105244 3.402107 3.518219 3.419565 5.315460 6.095219 2.559009 3.779371 0.000000 2.933469 4.107426 3.854137 2.200672 2.924052 3.516570 1.104112 4.148353 2.831136 4.409802 4.281887 5.417020 2.676667 3.496130 1.793482 0.000000 2.497163 2.805187 4.081187 2.188779 3.538728 2.741615 1.101053 4.313317 2.830080 3.996691 3.903623 4.670916 3.698874 4.276534 1.794032 1.791000 0.000000 5.760625 4.561037 4.576478 3.489478 2.291131 3.392560 4.490561 1.095408 4.513572 2.186277 6.932216 7.257277 2.665027 2.681041 4.245825 5.020913 5.343516 0.000000 5.373206 2.830234 4.864587 3.519788 3.462833 2.260210 4.466717 2.206163 4.495578 1.092114 6.498313 6.369573 4.185588 4.122796 4.262676 5.421037 4.823192 2.657386 0.000000 2.053831 4.933445 3.760862 4.461139 5.725638 5.146772 4.530840 6.753959 3.280228 6.494029 1.101518 2.198335 6.239016 5.679856 5.608223 4.452095 4.035060 7.774864 7.307825 0.000000 2.125088 5.055527 2.461252 4.090061 4.990281 4.925871 4.672383 6.043515 2.595996 6.014928 1.104359 2.193194 5.618254 4.624473 5.760180 4.551048 4.569732 6.946982 6.877147 1.811305 0.000000 3.441072 5.265022 4.153193 5.516492 6.665958 5.669868 6.135369 7.319168 4.183705 6.838755 2.169137 1.105906 7.484995 6.464191 7.150301 6.360137 5.673611 8.274656 7.410879 2.532487 2.567135 0.000000 2.805115 3.990670 2.855230 4.252960 5.257406 4.227435 5.211511 5.718594 3.015238 5.226038 2.181681 1.102691 6.199651 5.056865 6.138066 5.610299 4.951393 6.628933 5.765577 3.110863 2.510403 1.789762 0.000000 2.700475 3.721185 3.977429 4.527814 5.880593 4.377672 5.012181 6.371440 3.555278 5.666675 2.180166 1.103109 6.693388 5.968619 5.916189 5.474877 4.391278 7.400082 6.164284 2.556981 3.106057 1.793328 1.793053 0.000000 1.5820914 0.6531341 0.6133016 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= 143 143 143 143 143 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4448 LenP2D= 15546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.789754449962 -574.884159500138 -0.094405050176 -574.965147984000 -0.080988483862 -574.497720183598 0.467427800402 -575.039797976666 -0.542077793068 -575.072617687355 -0.032819710689 -575.080845067828 -0.008227380472 -575.081111166129 -0.000266098301 -575.081131050897 -0.000019884768 -575.081137761226 -0.000006710329 -575.081025782010 0.000111979216 -575.081026044344 -0.000000262334 -575.081025988783 0.000000055561 -575.081026093858 -0.000000105075 -575.081026096835 -0.000000002977 -575.081026097466 -0.000000000631 -575.081026097541 -0.000000000075 -575.081026097544 -0.000000000003 -575.081026098 18 5.730556484206e+02 -2.801740226812e+03 9.248198907397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84854046e-01 8.99865615e-01 -2.14115440e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001536405 0.003579978 0.018451794 -0.035086866 -0.056693002 0.052038821 -0.001527530 -0.013880070 -0.067986545 0.004848805 0.005827098 -0.011737590 -0.004821493 0.003671682 -0.005301886 0.033071704 0.050716029 -0.049489563 -0.006915852 0.002078192 0.015466318 -0.001040361 0.017355254 -0.008949688 0.009072701 0.012765145 0.050494261 -0.005822364 -0.015053380 0.012304321 -0.006366005 0.007089651 0.005016173 0.000639278 -0.011118407 -0.003015631 0.001056181 0.000769281 0.001605302 0.001125811 -0.001700102 0.002874877 0.006750130 0.000315909 0.000890361 -0.001331520 0.004386823 -0.002533940 0.001473892 -0.000444486 -0.000821508 0.009092304 -0.001018460 -0.004184615 0.007427302 -0.007027947 0.000071815 -0.004828591 -0.002714543 -0.005095626 -0.002554895 -0.000872114 -0.000627253 -0.006425425 0.000014385 -0.001124837 0.000827021 0.000841728 -0.002523226 -0.000200632 0.001111355 0.004177865 0.067986545 0.017975144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.092820471618 -575.092823737591 -0.000003265973 -575.092823630552 0.000000107039 -575.092823758206 -0.000000127653 -575.092823760673 -0.000000002467 -575.092823761471 -0.000000000798 -575.092823761561 -0.000000000089 -575.092823761548 0.000000000012 -575.092823762 8 5.723530843356e+02 -2.784580290513e+03 9.167339784569e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805148 -18.761646 -18.759844 -10.029170 -9.994243 -9.955401 -9.942717 -9.941336 -9.922391 -9.917749 -9.896151 -9.889259 -1.007939 -0.956582 -0.929259 -0.794088 -0.718650 -0.689380 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1.305009 1.376703 1.399652 1.663621 1.744036 1.754192 22.319195 22.458952 22.492935 22.526832 22.581538 22.616199 22.631114 22.660385 22.698162 41.515103 41.552319 41.564376 29.115380 29.116742 29.116939 15.956430 15.955770 15.959618 15.956512 15.956954 15.954327 15.956017 15.956390 15.956787 2.478232 2.655678 2.809835 1.493107 1.538008 1.541287 1.557243 1.514933 1.580366 1.497528 1.325545 1.610448 1.505948 1.225959 1.509350 1.603564 1.479151 1.464652 1.571894 1.391726 1.432854 1.394371 1.489314 1.295762 1.560732 1.505915 1.419626 1.383705 1.901317 2.178468 1.607410 2.401163 2.293586 1.806795 2.267267 1.781554 2.143736 1.264468 1.274927 1.072124 1.233481 1.197104 1.343821 1.482816 1.425389 1.496147 1.066334 1.204471 1.139951 1.219121 1.217672 1.282269 1.186355 1.317031 1.647335 1.378216 1.647492 1.819125 1.043066 1.356805 1.658431 1.747954 1.525468 1.439159 1.545723 1.532877 2.073389 1.963404 1.497976 1.822308 1.784777 2.247642 2.164545 1.987179 1.973360 2.046655 2.135698 1.921935 1.939165 2.390191 3.034393 2.402322 1.943069 2.047553 2.427926 2.110766 2.947013 2.128781 2.497010 2.589834 2.380944 2.711387 2.738352 2.782261 2.882971 2.667696 2.878202 2.995398 2.784027 2.908243 2.902578 2.980669 2.898042 2.719026 2.873316 2.542099 2.586797 2.659278 2.669913 2.631504 2.643763 2.708571 2.961235 2.740531 2.887132 3.196473 2.988546 5.115146 5.196739 5.379168 57.407944 57.395443 57.405552 57.408864 57.405716 57.380983 57.398045 57.388370 57.387702 105.848217 105.842648 105.839790 5.723530843356D+02 PT1174.500S 2018-03-10T01:30:53.000+01:00 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 O O O C C C C C C C C C H H H H H H H H H H H H -0.249111 -0.141672 -0.209025 0.106308 -0.555248 0.089622 -0.755820 -0.139466 0.212688 -0.322063 -0.260851 -0.685203 0.238380 0.272460 0.221176 0.227500 0.265905 0.247910 0.273723 0.217932 0.227439 0.220666 0.253906 0.242843 0.00000 -9.95540 -9.94272 -9.94134 -9.92239 -9.91775 -9.89615 -9.88926 -1.00794 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22.45895 22.49293 22.52683 22.58154 22.61620 22.63111 22.66039 22.69816 41.51510 41.55232 41.56438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80515 -18.76165 -18.75984 -10.02917 -9.99424 -9.95540 -9.94272 -9.94134 -9.92239 -9.91775 -9.89615 -9.88926 -1.00794 -0.95658 -0.92926 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13241 0.85925 0.95176 0.90160 0.98733 1.23509 1.19169 0.16131 0.45702 0.37498 1.13255 0.85911 0.98074 0.85158 1.21054 1.14789 1.00487 0.37925 0.31933 0.30000 1.13252 0.85916 0.97465 0.85531 1.29746 1.03089 1.05029 0.44109 0.38317 0.22102 1.17434 0.81387 0.72304 0.58125 0.85499 0.86316 0.87431 0.02409 0.01378 -0.02276 1.17424 0.81420 0.72345 0.68630 0.86145 0.90240 0.92338 0.10309 0.16298 0.20267 1.17470 0.81377 0.79483 0.37042 0.85688 0.83686 0.75098 0.08686 0.07578 0.12875 1.17424 0.81428 0.72536 0.71965 0.93744 0.90368 0.86645 0.22265 0.20950 0.16002 1.17457 0.81409 0.77173 0.50736 0.88666 0.87274 0.78131 0.12682 0.03912 0.16186 1.17464 0.81386 0.80342 0.25769 0.86083 0.72971 0.84275 0.03949 0.18162 0.06933 1.17443 0.81411 0.75971 0.50651 0.87318 0.91565 0.82009 0.13701 0.14843 0.15666 1.17445 0.81418 0.75192 0.60684 0.70573 0.91282 0.95264 0.08565 0.09025 0.16682 1.17422 0.81441 0.72780 0.67647 0.92783 0.85131 0.94107 0.21089 0.10300 0.23468 0.50843 0.25402 0.50179 0.21743 0.51005 0.27212 0.50995 0.26597 0.50637 0.22396 0.51252 0.24565 0.50902 0.22028 0.51614 0.26202 0.51045 0.25708 0.50714 0.27968 0.50834 0.24269 0.50728 0.25201 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 O C C C C C C C C C H H H H H H H H H H H H -0.252445 -0.185863 -0.245563 0.099918 -0.554154 0.110157 -0.733278 -0.136268 0.226664 -0.305779 -0.261315 -0.661687 0.237556 0.280780 0.217826 0.224081 0.269669 0.241833 0.270708 0.221841 0.232470 0.213181 0.248963 0.240705 0.00000 3.68419126e-01 8.45240643e-01 -2.33972731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9364 2.1484 -0.5947 2.4179 -54.4038 -69.9063 -78.6780 2.2107 -3.1455 3.5309 13.2589 -2.2436 -11.0153 2.2107 -3.1455 3.5309 39.9213 -43.3242 -25.0845 25.3560 -21.4347 -16.5516 28.8176 -11.0018 -14.9743 -2.2488 -1576.0775 -558.3430 -481.3860 -72.5225 -38.2596 -70.5034 12.7595 -29.4810 17.1406 -376.8577 -377.3034 -179.6895 -5.1156 -5.0258 -13.7912 0 -575.0928238 6.554E-9 1.733E-5 9.8576935,-1.668074,-8.1896194,1.6435692,-2.3385694,2.625115 C01 [X(C9H12O3)] 0.3684191 0.8452406 -0.2339727 @ -0.000065171 -0.000013372 0.000014012 0.000008161 -0.000011562 -0.000013891 0.000000188 -0.000000482 0.000040166 -0.000022436 -0.000009292 -0.000006464 -0.000013584 0.000019242 0.000002619 -0.000017244 0.000020939 -0.000000254 0.000004885 -0.000011700 0.000002628 0.000000413 -0.000033767 -0.000001287 0.000061554 0.000017841 -0.000046820 0.000031922 0.000011034 -0.000036230 0.000029927 -0.000005125 0.000005221 0.000018036 -0.000000356 0.000005915 -0.000000695 -0.000004540 0.000006596 -0.000002059 -0.000001549 0.000002396 -0.000001423 -0.000004864 0.000002175 0.000009655 -0.000006945 0.000009189 0.000009238 -0.000000657 -0.000000401 -0.000011098 0.000009256 -0.000002537 -0.000016822 0.000006122 0.000001240 -0.000001311 0.000002960 0.000014603 -0.000007032 0.000003845 0.000007157 -0.000003194 0.000011329 -0.000001072 -0.000005598 0.000005099 0.000005896 -0.000006310 -0.000003458 -0.000010856 156.09449999999998 AuxInfo=1/0/N:12,7,11,8,10,5,6,9,4,2,3,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1O1CCC3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s1s3s4;s6s8;s1;s11;s5;s5;s7;s7;s7;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000274454 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,7,11,8,10,5,6,9,4,2,3,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1O1CCC3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s1s3s4;s6s8;s1;s11;s5;s5;s7;s7;s7;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22950.inp" -scrdir="/scratch/" chk=000274454-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 000274454 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000149 0.000044 0.034818 0.012849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.381292e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.4003894943 144 336 144 45 45 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 0 156.09449999999998 AuxInfo=1/0/N:12,7,11,8,10,5,6,9,4,2,3,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1O1CCC3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s1s3s4;s6s8;s1;s11;s5;s5;s7;s7;s7;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.244520 0.000000 2.328445 3.936345 0.000000 2.417541 2.525881 2.477709 0.000000 3.748951 3.690274 2.876625 1.555842 0.000000 3.183815 1.255448 3.299049 1.587922 2.473276 0.000000 2.751042 3.077877 3.716230 1.550979 2.597117 2.535595 0.000000 4.721333 3.545951 3.769304 2.441135 1.515228 2.336011 3.522381 0.000000 1.386091 3.072867 1.256613 1.534668 2.544755 2.521509 2.569282 3.532197 0.000000 4.493464 2.456554 3.960306 2.473637 2.404356 1.479916 3.516698 1.365023 3.532115 0.000000 1.498354 4.337052 2.768607 3.808253 4.989251 4.437406 4.234597 5.938056 2.455436 5.693332 0.000000 2.486459 4.195157 3.325129 4.451012 5.649444 4.570271 5.105516 6.274491 3.192607 5.769654 1.530617 0.000000 4.338273 4.443732 3.728953 2.217801 1.106760 3.274877 2.617018 2.178107 3.301296 3.180905 5.638668 6.479468 0.000000 3.863563 4.365677 2.369463 2.209127 1.106621 3.203055 3.389651 2.163372 2.531037 3.122425 4.857617 5.539469 1.782420 0.000000 3.822243 3.373161 4.589338 2.189569 2.789959 2.775915 1.105244 3.402107 3.518220 3.419565 5.315461 6.095219 2.559010 3.779371 0.000000 2.933469 4.107425 3.854137 2.200672 2.924052 3.516570 1.104111 4.148353 2.831137 4.409801 4.281887 5.417020 2.676667 3.496129 1.793482 0.000000 2.497163 2.805187 4.081186 2.188779 3.538728 2.741614 1.101053 4.313317 2.830080 3.996691 3.903622 4.670916 3.698875 4.276534 1.794033 1.791000 0.000000 5.760626 4.561037 4.576479 3.489478 2.291131 3.392560 4.490561 1.095408 4.513572 2.186277 6.932216 7.257277 2.665027 2.681041 4.245826 5.020913 5.343516 0.000000 5.373206 2.830234 4.864587 3.519788 3.462833 2.260210 4.466717 2.206164 4.495578 1.092115 6.498313 6.369573 4.185589 4.122796 4.262676 5.421036 4.823192 2.657387 0.000000 2.053831 4.933445 3.760863 4.461139 5.725638 5.146771 4.530840 6.753959 3.280229 6.494029 1.101519 2.198335 6.239017 5.679856 5.608223 4.452095 4.035059 7.774865 7.307825 0.000000 2.125088 5.055527 2.461252 4.090061 4.990281 4.925870 4.672384 6.043515 2.595997 6.014927 1.104359 2.193194 5.618255 4.624473 5.760181 4.551049 4.569732 6.946982 6.877147 1.811305 0.000000 3.441072 5.265022 4.153194 5.516493 6.665958 5.669868 6.135370 7.319169 4.183705 6.838755 2.169137 1.105906 7.484996 6.464191 7.150301 6.360137 5.673611 8.274657 7.410880 2.532487 2.567135 0.000000 2.805115 3.990671 2.855230 4.252960 5.257406 4.227435 5.211511 5.718595 3.015237 5.226038 2.181680 1.102690 6.199652 5.056865 6.138067 5.610299 4.951392 6.628934 5.765577 3.110864 2.510402 1.789763 0.000000 2.700475 3.721185 3.977430 4.527814 5.880593 4.377672 5.012182 6.371441 3.555278 5.666675 2.180166 1.103110 6.693388 5.968619 5.916190 5.474877 4.391278 7.400083 6.164284 2.556982 3.106058 1.793328 1.793053 0.000000 C9H12O3 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 0 156.09449999999998 AuxInfo=1/0/N:12,7,11,8,10,5,6,9,4,2,3,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1O1CCC3CC3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s5;s1s3s4;s6s8;s1;s11;s5;s5;s7;s7;s7;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5820914 0.6531340 0.6133016 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4447 LenP2D= 15545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.19D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.799867051754 -574.884385912923 -0.084518861169 -574.943875795165 -0.059489882242 -574.533968373550 0.409907421615 -575.065885896818 -0.531917523268 -575.090945170252 -0.025059273434 -575.092509577107 -0.001564406855 -575.092670853382 -0.000161276274 -575.092693391991 -0.000022538609 -575.092696492648 -0.000003100657 -575.092781238352 -0.000084745704 -575.092781483663 -0.000000245311 -575.092781430210 0.000000053453 -575.092781497308 -0.000000067098 -575.092781506719 -0.000000009411 -575.092781506777 -0.000000000058 -575.092781506858 -0.000000000081 -575.092781506846 0.000000000012 -575.092781506846 0.000000000000 -575.092781507 19 5.723533362960e+02 -2.784580755352e+03 9.167342480551e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033401. 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= 10440 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= 5.94D-15 1.33D-09 XBig12= 1.85D+02 7.18D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 5.42D+01 2.88D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 1.05D-01 4.53D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 3.88D-05 5.92D-04. 41 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 3.44D-09 5.87D-06. 3 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 5.51D-13 6.62D-08. 2 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 2.56D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.676 7.268 101.122 9.541 3.446 85.307 184.142 36.455 218.865 26.833 33.582 158.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT904.200S 2018-03-10T01:34:43.000+01:00 -18.80516 -18.76163 -18.75983 -10.02917 -9.99423 -9.95540 -9.94270 -9.94133 -9.92238 -9.91774 -9.89616 -9.88926 -1.00794 -0.95657 -0.92926 -0.79408 -0.71865 -0.68938 -0.64151 -0.60873 -0.58926 -0.53578 -0.50762 -0.48135 -0.44501 -0.43781 -0.42312 -0.40661 -0.40455 -0.38546 -0.36888 -0.36837 -0.36434 -0.35153 -0.34516 -0.33999 -0.33157 -0.32359 -0.31832 -0.31271 -0.28975 -0.25694 -0.25051 -0.22872 -0.20665 -0.09940 -0.04885 0.00543 0.05127 0.08602 0.09294 0.10530 0.10710 0.11244 0.12401 0.12809 0.13838 0.14370 0.15329 0.16468 0.16717 0.17254 0.17755 0.18325 0.19186 0.20045 0.20900 0.21240 0.23924 0.24185 0.25644 0.27271 0.27701 0.28139 0.28834 0.29670 0.30073 0.31699 0.32665 0.33072 0.35458 0.36569 0.36634 0.39328 0.39536 0.40033 0.41407 0.43229 0.44182 0.46216 0.47048 0.49455 0.50048 0.51557 0.52394 0.55550 0.57259 0.58898 0.63446 0.64717 0.70826 0.73754 0.76311 0.78738 0.81820 0.82503 0.84608 0.85323 0.86836 0.88308 0.91042 0.93343 0.96673 0.98567 0.99108 1.02324 1.06674 1.08037 1.09477 1.10576 1.12378 1.13103 1.13986 1.16693 1.20784 1.27065 1.30503 1.37671 1.39965 1.66363 1.74403 1.75416 22.31920 22.45896 22.49294 22.52684 22.58154 22.61620 22.63112 22.66039 22.69817 41.51510 41.55233 41.56439 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 O C C C C C C C C C H H H H H H H H H H H H -0.252464 -0.185911 -0.245643 0.099860 -0.553993 0.110282 -0.733332 -0.136314 0.226681 -0.305742 -0.261286 -0.661708 0.237550 0.280723 0.217838 0.224099 0.269673 0.241842 0.270698 0.221828 0.232459 0.213187 0.248962 0.240711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.252464 -0.185911 -0.245643 0.099860 -0.035720 0.110282 -0.021722 0.105528 0.226681 -0.035044 0.193000 0.041151 0.00000 -4.66049410e-01 -8.11587174e-01 1.71011901e-01 1.19675835e+02 7.26829864e+00 1.01121521e+02 9.54112576e+00 3.44572749e+00 8.53073239e+01 -16.5078 -10.1829 -0.0008 0.0002 0.0005 3.4166 37.8710 52.4682 55.8441 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 37.2144 52.4141 55.7057 87.0053 162.5889 175.0652 222.9520 236.9700 242.8347 280.0357 314.2276 334.4603 366.0432 435.5215 465.7919 524.1446 621.8307 645.5701 702.3611 726.7995 743.5696 797.3759 813.4866 820.0760 874.7259 909.9556 932.1028 971.5890 982.1089 1008.0107 1062.8684 1083.2519 1097.4548 1103.0814 1133.5707 1150.6023 1158.7171 1195.5215 1243.6248 1276.1580 1297.5692 1328.9157 1352.2415 1385.3884 1394.6392 1435.4786 1458.2856 1462.4650 1469.4045 1474.6431 1484.7901 1596.7169 1605.8864 1638.0126 2989.3219 2992.6022 2995.4854 3029.4204 3041.5561 3084.8657 3091.4175 3096.4396 3118.8861 3121.6355 3154.1152 3197.7438 4.5327 5.0505 2.9610 4.0982 4.6943 1.7110 1.4815 3.1927 1.1462 3.2463 2.8442 3.6602 2.5638 4.0381 3.8074 4.3256 5.0897 3.7349 2.8996 4.0553 4.3675 2.2861 2.1824 1.6302 2.5537 2.0720 1.8403 1.3635 1.9712 2.5505 1.6038 2.4748 2.1188 1.5852 2.4487 2.3622 1.7533 2.4500 2.3250 1.1218 1.7385 1.8259 1.2822 1.1853 1.2263 1.1081 1.0967 1.0471 1.0506 1.0554 1.0527 5.7344 9.3467 11.4770 1.0542 1.0418 1.0364 1.0598 1.1006 1.1007 1.0980 1.1028 1.0996 1.1056 1.0900 1.1051 0.0037 0.0082 0.0054 0.0183 0.0731 0.0309 0.0434 0.1056 0.0398 0.1500 0.1655 0.2412 0.2024 0.4513 0.4867 0.7002 1.1595 0.9171 0.8428 1.2621 1.4227 0.8564 0.8509 0.6459 1.1512 1.0108 0.9420 0.7584 1.1202 1.5269 1.0675 1.7110 1.5035 1.1364 1.8539 1.8425 1.3869 2.0632 2.1186 1.0764 1.7245 1.8998 1.3814 1.3403 1.4053 1.3453 1.3741 1.3195 1.3365 1.3522 1.3674 8.6138 14.2016 18.1432 5.5504 5.4973 5.4790 5.7304 5.9988 6.1716 6.1823 6.2296 6.3020 6.3479 6.3888 6.6577 3.3943 5.2755 0.7253 0.9691 2.4389 2.1093 0.1065 2.4402 0.1545 0.3499 9.0101 6.8607 12.1845 1.2216 5.2234 1.9021 8.3306 16.6149 19.2916 2.8485 20.0130 10.2401 29.8152 5.1979 6.1198 0.9429 7.4382 3.5997 24.9808 26.6784 57.3783 113.7539 32.6133 55.2812 196.5652 40.0094 7.4198 21.1307 46.5443 4.4024 8.2068 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