Gaussian 09 GINC-KIMIK2077 CBGUSER 000216297 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:7,5,3,4,10,6,9,11,8,2,1/CRV:5.3,7.3,8.3,9.3,10.1,11.1/rA:25O1O1CCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20890.inp" -scrdir="/scratch/" chk=000216297.chk nprocshared=4 mem=3GB #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 000216297 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 8 11 4 5 12 13 6 14 15 7 16 17 8 18 19 20 21 22 9 10 23 11 24 25 1.2099 1.2098 1.5325 1.5355 1.107 1.1069 1.5333 1.1092 1.1092 1.5267 1.108 1.108 1.5112 1.11 1.11 1.0962 1.0959 1.0959 1.5028 1.3344 1.0902 1.4955 1.0997 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 20 20 21 1 1 6 8 8 10 9 9 11 2 2 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 6 9 9 10 23 23 11 24 24 10 25 25 111.2095 110.1701 110.1713 109.6732 109.6744 105.7996 111.5661 110.4549 110.4554 109.5776 109.5747 105.0057 111.6919 109.8862 109.8848 109.7309 109.73 105.7444 111.8846 110.0076 110.013 109.6265 109.6337 105.476 111.1091 111.6909 111.6924 107.3391 107.3374 107.4355 123.6762 121.7316 114.5922 121.0616 116.1451 122.7932 122.6887 121.984 115.3273 121.3989 122.0687 116.5324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 1 1 6 6 8 8 23 23 9 9 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 1 9 1 9 1 9 10 23 10 23 11 24 11 24 2 25 2 25 179.982 57.843 -57.8824 -58.1975 179.6635 63.938 58.1592 -63.9797 -179.7052 179.9994 -57.9776 57.9785 57.8903 179.9134 -64.1306 -57.8893 64.1338 -179.9102 179.9968 57.8911 -57.8844 -57.3605 -179.4662 64.7583 57.3555 -64.7502 179.4743 179.9436 -60.2305 60.1188 57.8313 177.6571 -61.9935 -57.9465 61.8794 -177.7712 -0.1878 179.8099 122.1359 -57.8664 -122.5235 57.4742 0.9995 -179.0066 -178.9982 0.9956 179.9811 -0.0307 -0.0123 179.9759 -179.8603 0.1406 0.1508 -179.8482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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= 3950 LenP2D= 13375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.49D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00323 0.00336 0.00413 0.00586 0.00724 0.00825 0.01869 0.01907 0.02837 0.03230 0.03462 0.03471 0.03486 0.04080 0.04760 0.04801 0.04830 0.05077 0.05495 0.05559 0.06663 0.08354 0.08363 0.08387 0.09027 0.12216 0.12226 0.12243 0.13259 0.13408 0.15674 0.15990 0.16000 0.16000 0.16093 0.20519 0.21674 0.21877 0.21900 0.21973 0.22170 0.22814 0.23818 0.25106 0.28699 0.29005 0.29513 0.30152 0.31033 0.31458 0.32150 0.32602 0.32624 0.32686 0.32753 0.32813 0.32857 0.32925 0.33103 0.33380 0.33916 0.34041 0.34142 0.34238 0.34816 0.58526 0.79673 0.96816 RFO step: Lambda=-1.19522507D-08. 1 2 0.00054518 0.00000026 0.00000021 0.00000017 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.38955 2.38167 2.91865 2.92140 2.09877 2.09873 2.90626 2.09208 2.09210 2.91726 2.09557 2.09551 2.88330 2.10193 2.10202 2.08878 2.09098 2.09095 2.83855 2.58350 2.08018 2.79365 2.07422 2.11645 1.96967 1.91428 1.91391 1.90396 1.90375 1.85468 1.96540 1.91960 1.91953 1.90571 1.90541 1.84418 1.97069 1.90451 1.90467 1.91321 1.91305 1.85404 1.99616 1.93205 1.93177 1.88353 1.88282 1.82908 1.94534 1.93774 1.93761 1.88093 1.88096 1.87849 2.14288 2.11347 2.02683 2.13993 2.04698 2.09628 2.11811 2.09960 2.06548 2.16128 2.11188 2.01002 -3.13966 1.01376 -1.01032 -1.01302 3.14039 1.11631 1.01743 -1.11234 -3.13642 -3.14080 -1.00865 1.01033 1.00994 -3.14109 -1.12212 -1.00899 1.12317 -3.14105 -3.13850 1.01265 -1.00762 -1.00089 -3.13293 1.12999 1.00739 -1.12465 3.13827 3.13981 -1.04621 1.04271 1.01255 3.10971 -1.08456 -1.01602 1.08113 -3.11313 0.00622 -3.13558 2.16453 -0.97727 -2.15118 0.99021 -0.00015 -3.14139 -3.14154 0.00041 -3.14107 0.00039 0.00016 -3.14158 -3.14103 0.00040 0.00070 -3.14106 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00007 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00003 0.00003 0.00003 -0.00007 0.00002 0.00003 -0.00002 0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00010 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00006 0.00002 0.00003 -0.00005 -0.00003 0.00003 0.00001 -0.00001 0.00010 -0.00009 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00016 0.00005 0.00015 0.00017 0.00007 0.00017 0.00016 0.00005 0.00015 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00034 0.00027 0.00038 0.00031 0.00040 0.00033 -0.00016 -0.00014 -0.00009 -0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00007 -0.00007 0.00006 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00009 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00003 0.00003 -0.00010 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00007 -0.00007 0.00000 0.00001 0.00004 -0.00001 0.00003 0.00005 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00025 0.00016 0.00011 0.00025 0.00016 0.00011 0.00027 0.00018 0.00013 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00057 0.00054 0.00068 0.00064 0.00068 0.00064 -0.00015 -0.00013 -0.00011 -0.00010 0.00000 0.00000 -0.00002 -0.00001 -0.00004 0.00004 -0.00005 0.00004 0.00010 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00003 0.00001 0.00002 0.00002 -0.00005 0.00001 0.00002 0.00008 0.00000 0.00007 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00010 0.00013 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00006 0.00001 -0.00007 -0.00003 0.00004 -0.00001 0.00005 0.00004 -0.00009 0.00003 0.00006 0.00001 0.00004 0.00007 0.00002 0.00004 0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00041 0.00021 0.00026 0.00043 0.00023 0.00028 0.00043 0.00023 0.00028 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00091 0.00081 0.00106 0.00095 0.00108 0.00097 -0.00031 -0.00028 -0.00020 -0.00017 0.00000 0.00001 -0.00003 -0.00002 -0.00010 0.00011 -0.00011 0.00010 2.38965 2.38162 2.91863 2.92141 2.09878 2.09874 2.90631 2.09207 2.09211 2.91726 2.09558 2.09551 2.88324 2.10191 2.10204 2.08879 2.09099 2.09097 2.83850 2.58351 2.08020 2.79373 2.07422 2.11652 1.96968 1.91429 1.91390 1.90396 1.90375 1.85467 1.96537 1.91965 1.91954 1.90569 1.90540 1.84420 1.97070 1.90450 1.90466 1.91321 1.91305 1.85403 1.99618 1.93208 1.93167 1.88366 1.88276 1.82907 1.94533 1.93774 1.93761 1.88093 1.88096 1.87849 2.14285 2.11346 2.02688 2.13998 2.04699 2.09621 2.11808 2.09964 2.06547 2.16134 2.11191 2.00993 -3.13962 1.01381 -1.01032 -1.01298 3.14045 1.11632 1.01747 -1.11229 -3.13642 -3.14081 -1.00865 1.01031 1.00992 -3.14111 -1.12214 -1.00900 1.12316 -3.14106 -3.13809 1.01286 -1.00736 -1.00046 -3.13270 1.13027 1.00782 -1.12442 3.13855 3.13986 -1.04617 1.04275 1.01259 3.10975 -1.08451 -1.01598 1.08118 -3.11308 0.00713 -3.13477 2.16559 -0.97632 -2.15010 0.99118 -0.00046 3.14152 3.14144 0.00024 -3.14106 0.00040 0.00013 3.14159 -3.14113 0.00051 0.00059 -3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000008 0.003247 0.000545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.913184e-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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 8 11 4 5 12 13 6 14 15 7 16 17 8 18 19 20 21 22 9 10 23 11 24 25 1.2645 1.2603 1.5445 1.5459 1.1106 1.1106 1.5379 1.1071 1.1071 1.5437 1.1089 1.1089 1.5258 1.1123 1.1123 1.1053 1.1065 1.1065 1.5021 1.3671 1.1008 1.4783 1.0976 1.12 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 20 20 21 1 1 6 8 8 10 9 9 11 2 2 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 6 9 9 10 23 23 11 24 24 10 25 25 112.8537 109.6804 109.6587 109.0888 109.0771 106.2652 112.6091 109.985 109.9812 109.1894 109.1717 105.6635 112.912 109.1206 109.1294 109.6188 109.6097 106.2285 114.3715 110.6984 110.6823 107.9186 107.8778 104.7983 111.4597 111.0241 111.0167 107.7693 107.7709 107.6297 122.7781 121.0932 116.1288 122.6087 117.2834 120.1079 121.3587 120.298 118.3433 123.8325 121.0016 115.1659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 1 1 6 6 8 8 23 23 9 9 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 1 9 1 9 1 9 10 23 10 23 11 24 11 24 2 25 2 -179.889 58.084 -57.8873 -58.042 179.9309 63.9596 58.2945 -63.7325 -179.7038 -179.9546 -57.7912 57.8874 57.8655 -179.9711 -64.2925 -57.8107 64.3527 -179.9687 -179.8226 58.0206 -57.7321 -57.3468 -179.5036 64.7436 57.7191 -64.4377 179.8096 179.8981 -59.9436 59.7428 58.0149 178.1731 -62.1404 -58.2138 61.9445 -178.3691 0.3565 -179.6554 124.0185 -55.9935 -123.2535 56.7346 -0.0089 180.0118 180.0029 0.0236 -179.9698 0.0222 0.009 180.001 -179.9676 0.0228 0.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:7,5,3,4,10,6,9,11,8,2,1/CRV:5.3,7.3,8.3,9.3,10.1,11.1/rA:25O1O1CCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.069015 0.000000 4.305421 8.627576 0.000000 2.784883 7.353950 1.532481 0.000000 5.185432 9.883649 1.535531 2.531602 0.000000 2.403204 6.098745 2.535153 1.533318 3.898248 0.000000 6.636514 11.157096 2.534106 3.892556 1.526712 5.069206 0.000000 1.209902 4.834835 3.882007 2.522355 5.053947 1.511224 6.376307 0.000000 2.373764 3.570640 5.071029 3.887691 6.387193 2.536209 7.604778 1.502778 0.000000 2.829971 2.363346 6.290961 4.991421 7.522011 3.780112 8.812855 2.471490 1.334395 0.000000 4.325373 1.209823 7.552036 6.353675 8.866512 5.017089 10.086125 3.872110 2.484476 1.495490 0.000000 4.749081 8.749973 1.106960 2.178008 2.174325 2.773226 2.764085 4.180675 5.206027 6.468253 7.637448 0.000000 4.750317 8.739264 1.106946 2.178012 2.174329 2.772935 2.764089 4.180519 5.204215 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-0.16529 -0.13543 0.00856 0.05442 0.29310 0.00063 -0.16060 0.06467 -0.09421 0.14930 0.00477 0.00070 0.00008 0.01937 -0.06108 0.58181 -0.14418 0.00802 -0.01255 -0.25613 1.21806 -0.27853 0.11296 0.08328 0.09006 0.04812 -0.01609 -0.25004 0.33720 0.01983 0.00613 -0.00666 0.00500 0.00135 -0.00070 -0.00008 0.00061 0.00061 0.02055 0.00265 0.00113 -0.00001 0.00094 0.00139 0.00155 -0.00048 0.00002 0.00008 0.00018 0.00016 0.00011 -0.02067 0.00494 -0.00303 0.00000 0.00009 -0.00637 0.01931 -0.03379 -0.05846 -0.00573 0.00364 0.04448 -0.00028 -0.01098 0.00035 0.01064 0.12037 0.03799 0.02731 -0.00234 0.06144 -0.02653 -0.00012 -0.00290 -0.00005 0.00987 -0.01596 -0.00159 0.00099 0.23481 0.18170 0.00005 0.00034 -0.00197 -0.10614 -0.10455 -0.05503 -0.82176 0.39503 0.02605 0.06293 -0.00165 0.10923 0.20379 0.04556 -0.24332 -0.00124 -0.57377 0.00427 -0.00844 -0.07785 -0.46157 -0.42240 0.00722 0.00568 0.00559 -0.34396 -0.82135 -0.02231 -0.02144 -0.88102 0.01963 1.22825 -0.78147 0.01307 -0.24873 -0.09639 0.71692 -1.58840 -0.61624 0.01762 -0.94133 -1.40836 -1.03927 -0.01844 -0.02272 1.32485 0.07654 -0.06335 0.10889 0.12296 -0.45522 -0.04295 -0.03182 -0.39232 -0.01430 -1.19017 -0.05781 -0.72903 -0.07738 -1.48259 -0.87741 0.01506 0.68188 0.04697 0.12889 -0.68904 -0.37239 -0.08709 -0.00187 0.16857 0.18954 -1.77824 0.40190 -0.02008 0.02867 0.56526 -2.62567 0.52326 -0.22726 -0.51973 -0.75659 0.04153 0.10303 1.05335 -1.44142 -0.08810 -0.01650 0.01317 -0.03230 -0.02118 0.01746 0.00641 -0.00646 -0.05912 -0.12658 -0.01877 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13246 0.85920 0.97686 0.84003 1.35447 1.09787 0.94909 0.43773 0.18072 0.33143 1.13250 0.85917 0.98133 0.83718 1.16742 1.30105 0.91772 0.24569 0.37536 0.33161 1.17429 0.81422 0.72451 0.60833 0.86723 0.88024 0.91435 0.04002 0.13686 0.18316 1.17427 0.81424 0.72279 0.61831 0.85277 0.88635 0.92848 0.03920 0.10814 0.22823 1.17428 0.81427 0.72473 0.60091 0.85905 0.88273 0.91930 0.04471 0.13703 0.20079 1.17424 0.81412 0.72514 0.65027 0.88147 0.90052 0.91160 0.08327 0.16839 0.23818 1.17422 0.81434 0.72622 0.67381 0.89189 0.90586 0.92193 0.16891 0.19966 0.23129 1.17456 0.81383 0.79341 0.32036 0.94654 0.87751 0.67105 0.04273 0.01590 0.15614 1.17444 0.81390 0.76484 0.52292 0.93627 0.94372 0.72537 0.01895 0.12061 0.25188 1.17447 0.81395 0.76685 0.52916 0.92690 0.96122 0.70506 0.00165 0.11863 0.19262 1.17459 0.81396 0.80212 0.44977 0.88469 0.96142 0.66973 0.07588 0.13915 0.15993 0.51490 0.29891 0.51492 0.29879 0.51101 0.27150 0.51098 0.27147 0.51435 0.28597 0.51435 0.28595 0.50655 0.25247 0.50654 0.25232 0.51523 0.26330 0.51509 0.27226 0.51509 0.27227 0.51616 0.24621 0.50392 0.20342 0.51925 0.30213 -3.2199 -3.4614 -0.1331 4.7293 -88.3509 -68.1011 -65.9481 -5.7477 -0.3169 0.0195 -14.2175 6.0323 8.1852 -5.7477 -0.3169 0.0195 -105.3131 -2.2999 -0.4821 25.7678 -10.0631 -1.4000 16.5457 2.7390 -0.5082 0.4203 -6131.2428 -286.5971 -98.3475 -115.1965 -0.4341 -23.9593 -3.1198 7.3658 -2.3628 -849.8989 -840.0822 -58.6238 0.2975 1.5291 0.2958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:7,5,3,4,10,6,9,11,8,2,1/CRV:5.3,7.3,8.3,9.3,10.1,11.1/rA:25O1O1CCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204961 0.000000 4.398318 8.770747 0.000000 2.864971 7.502773 1.544481 0.000000 5.310670 10.071831 1.545940 2.574879 0.000000 2.452750 6.207958 2.564560 1.537926 3.946717 0.000000 6.779533 11.344894 2.575138 3.954742 1.543749 5.139697 0.000000 1.264498 4.934568 3.943650 2.574841 5.149469 1.525776 6.485804 0.000000 2.411858 3.641982 5.134162 3.939885 6.478181 2.569611 7.709295 1.502094 0.000000 2.892684 2.418393 6.397110 5.089863 7.662465 3.851037 8.964250 2.517668 1.367130 0.000000 4.370004 1.260326 7.608535 6.409415 8.958282 5.045542 10.182906 3.881726 2.481540 1.478337 0.000000 4.838188 8.865784 1.110622 2.185008 2.178626 2.799359 2.799419 4.231822 5.258358 6.558489 7.674257 0.000000 4.832935 8.868834 1.110600 2.184712 2.178458 2.800996 2.798794 4.230996 5.261340 6.560163 7.678352 1.777036 0.000000 2.780952 7.626420 2.186281 1.107081 2.812757 2.170279 4.252774 2.804430 4.220506 5.232992 6.605644 3.102857 2.546953 0.000000 2.789965 7.624651 2.186243 1.107093 2.811170 2.170059 4.252168 2.806995 4.218769 5.232525 6.602882 2.548759 3.102613 1.764398 0.000000 5.266002 10.166488 2.177783 2.798026 1.108929 4.231429 2.182308 5.267866 6.653235 7.759721 9.101489 3.092316 2.531838 2.579774 3.125911 0.000000 5.271733 10.164613 2.177872 2.798909 1.108894 4.230911 2.182164 5.269291 6.651575 7.759088 9.098768 2.531726 3.092240 3.129687 2.579019 1.773890 0.000000 3.166228 6.315172 2.814048 2.193547 4.256977 1.112292 5.278404 2.146967 2.782198 4.088445 5.116561 2.590054 3.139912 3.101355 2.549999 4.787114 4.446945 0.000000 3.161827 6.319954 2.811565 2.193376 4.256372 1.112339 5.276289 2.146466 2.787079 4.091922 5.122422 3.133236 2.589155 2.552100 3.101113 4.449147 4.786103 1.762532 0.000000 7.500343 12.252510 3.538091 4.772068 2.203056 6.078505 1.105335 7.343309 8.637586 9.850242 11.118797 3.815849 3.814482 4.938486 4.937969 2.528938 2.530033 6.267977 6.266217 0.000000 7.105405 11.457897 2.843573 4.280703 2.198438 5.300785 1.106497 6.702302 7.832478 9.118727 10.272324 2.614442 3.163563 4.818599 4.479270 3.108803 2.548024 5.204490 5.495958 1.786788 0.000000 7.100321 11.457965 2.841887 4.279064 2.198335 5.299531 1.106484 6.699842 7.832227 9.117775 10.273023 3.161840 2.611904 4.477933 4.816608 2.549342 3.108647 5.498026 5.201053 1.786796 1.786126 0.000000 3.364878 3.964580 5.159347 4.229851 6.623097 2.707085 7.695833 2.232466 1.100786 2.142568 2.706461 5.140779 5.147532 4.654718 4.649765 6.902542 6.898073 2.640057 2.649404 8.696340 7.725612 7.727591 0.000000 2.610664 2.702360 6.680488 5.244058 7.797084 4.248877 9.194981 2.748771 2.141948 1.097631 2.220589 6.942410 6.941253 5.243801 5.246325 7.798592 7.800496 4.629163 4.629836 10.000091 9.422956 9.420206 3.118653 0.000000 4.923874 2.072878 7.564565 6.535716 9.003912 5.059653 10.110034 4.171952 2.670473 2.201811 1.119975 7.531783 7.538599 6.839025 6.833921 9.227946 9.223013 4.981117 4.989513 11.102624 10.127406 10.129921 2.415962 3.169915 0.000000 5.6135531 0.2600771 0.2505129 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= 133 133 133 133 133 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 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= 3926 LenP2D= 13284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.54D-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= 133 133 133 133 133 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.808513352322 -500.904659301842 -0.096145949520 -501.006756741517 -0.102097439674 -500.443558402922 0.563198338594 -501.050769017257 -0.607210614335 -501.101124894805 -0.050355877548 -501.103095979757 -0.001971084952 -501.103227311018 -0.000131331262 -501.103242578412 -0.000015267394 -501.103244714790 -0.000002136378 -501.103349993471 -0.000105278681 -501.103349865506 0.000000127965 -501.103350066353 -0.000000200847 -501.103350078019 -0.000000011666 -501.103350084015 -0.000000005996 -501.103350084870 -0.000000000855 -501.103350084868 0.000000000002 -501.103350084883 -0.000000000015 -501.103350085 18 4.991893990775e+02 -2.269797639349e+03 7.187761474053e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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. -1.26681559e+00 -1.36180601e+00 -5.23688677e-02 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000872989 0.077765605 0.002489971 0.069031462 0.031427729 0.001885109 -0.000144097 0.004736822 0.000171425 0.001427222 -0.000345429 -0.000073726 -0.000819093 0.000473172 -0.000006304 -0.009901742 0.002626198 0.000175235 -0.006223207 0.002266469 0.000118726 0.005750439 -0.074297249 -0.002423996 -0.024510768 -0.006041012 -0.000507344 0.033018925 0.005473794 0.000351196 -0.063926940 -0.014296354 -0.001045471 -0.000243150 -0.000354854 -0.002331961 -0.000228243 -0.000467600 0.002320706 -0.000180947 -0.001591281 -0.000452245 -0.000154776 -0.001667955 0.000364884 0.000985211 -0.000352712 0.000894469 0.000965124 -0.000335944 -0.000924474 0.002126719 -0.000582245 -0.000317290 0.002113626 -0.000550744 0.000235031 -0.005872171 0.003096958 0.000147917 0.000532971 -0.003623672 -0.005841068 0.000632054 -0.004006806 0.005570036 0.002563368 -0.006613969 -0.000183684 -0.002686864 -0.000785489 -0.000045685 -0.003382133 -0.011953433 -0.000571458 0.077765605 0.017879964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.114037639056 -501.114063296446 -0.000025657390 -501.114063234739 0.000000061706 -501.114063351071 -0.000000116331 -501.114063559255 -0.000000208184 -501.114063563642 -0.000000004387 -501.114063563858 -0.000000000216 -501.114063563913 -0.000000000055 -501.114063563911 0.000000000002 -501.114063564 9 4.985765926648e+02 -2.253719995718e+03 7.110915170493e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781559 -18.774285 -10.008564 -10.003257 -9.952046 -9.946187 -9.921588 -9.899813 -9.896718 -9.893870 -9.884092 -0.969180 -0.967770 -0.758653 -0.737928 -0.700736 -0.651322 -0.612428 -0.557799 -0.530021 -0.520965 -0.492780 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2.721548 2.406910 3.056116 2.922642 3.030198 2.951711 3.033270 2.977742 3.117960 3.058891 2.401232 2.740773 2.571267 2.572400 2.547493 2.568978 2.772455 2.588721 2.551719 2.592835 2.733197 2.740173 2.731946 2.807189 5.139367 5.054172 57.411439 57.408870 57.409304 57.399556 57.407566 57.394506 57.378327 57.372915 57.394078 105.845306 105.845188 4.985765926648D+02 PT1035.099S 2017-11-22T17:52:36.000+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 25 O O C C C C C C C C C H H H H H H H H H H H H H H -0.159861 -0.149026 -0.343224 -0.372762 -0.357802 -0.547194 -0.708136 0.187955 -0.272905 -0.190515 -0.131229 0.186188 0.186290 0.217493 0.217550 0.199687 0.199704 0.240974 0.241136 0.221469 0.212651 0.212643 0.237625 0.292661 0.178627 0.00000 -9.94619 -9.92159 -9.89981 -9.89672 -9.89387 -9.88409 -0.96918 -0.96777 -0.75865 -0.73793 -0.70074 -0.65132 -0.61243 -0.55780 -0.53002 -0.52097 -0.49278 -0.45203 -0.44002 -0.43295 -0.40708 -0.39380 -0.37945 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13256 0.85912 0.98004 0.86800 1.35479 1.06189 0.94039 0.45373 0.20463 0.34289 1.13260 0.85909 0.98469 0.86194 1.11592 1.31635 0.91240 0.24779 0.41006 0.34136 1.17431 0.81424 0.72400 0.61558 0.85956 0.87763 0.91346 0.03960 0.13926 0.18123 1.17427 0.81425 0.72334 0.62082 0.84508 0.88655 0.93206 0.03846 0.11090 0.22039 1.17431 0.81428 0.72435 0.60866 0.85087 0.88018 0.91939 0.04581 0.13880 0.19947 1.17426 0.81413 0.72510 0.65546 0.87302 0.89719 0.91113 0.07824 0.16951 0.23032 1.17426 0.81436 0.72477 0.68523 0.88446 0.89909 0.91620 0.16879 0.19827 0.22905 1.17466 0.81385 0.79295 0.35739 0.93522 0.85839 0.65870 0.04314 0.00193 0.17167 1.17449 0.81394 0.76582 0.53479 0.92481 0.93812 0.71534 0.01434 0.11610 0.25517 1.17449 0.81399 0.76933 0.51901 0.91816 0.96391 0.69869 0.00170 0.12161 0.19171 1.17465 0.81401 0.79978 0.45958 0.87028 0.95222 0.66158 0.06539 0.13722 0.17616 0.51338 0.30313 0.51338 0.30308 0.51129 0.27197 0.51134 0.27250 0.51381 0.28781 0.51382 0.28780 0.50554 0.25475 0.50543 0.25459 0.51117 0.26976 0.51087 0.27997 0.51087 0.27998 0.51143 0.26088 0.50388 0.19931 0.51115 0.31865 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 C C C C C C C C C H H H H H H H H H H H H H H -0.198036 -0.182188 -0.338868 -0.366118 -0.356130 -0.528368 -0.694478 0.192110 -0.252921 -0.172579 -0.110855 0.183480 0.183532 0.216734 0.216157 0.198384 0.198381 0.239706 0.239974 0.219073 0.209162 0.209148 0.227696 0.296805 0.170198 0.00000 -1.43191042e+00 -1.35549301e+00 -4.81238412e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6396 -3.4453 -0.1223 5.0131 -91.0014 -68.6793 -66.2993 -4.8391 -0.1008 -0.0906 -15.6747 6.6474 9.0273 -4.8391 -0.1008 -0.0906 -136.3290 -3.6788 -0.5621 24.7079 -2.7845 0.2623 14.5213 2.5959 -0.7326 0.3987 -6426.9229 -298.6654 -99.4091 -66.1638 12.3793 -19.1055 -4.4613 9.9796 -3.3502 -880.3111 -868.1803 -60.5958 -0.1024 2.2761 2.4175 0 -501.1140636 4.913E-9 1.652E-5 -11.6537761,4.9421744,6.7116017,-3.5977529,-0.0749441,-0.0673426 C01 [X(C9H14O2)] -1.4319104 -1.355493 -0.0481238 @ 0.000001840 0.000067678 -0.000000112 -0.000024348 -0.000010975 -0.000009374 0.000008680 0.000004343 0.000000332 -0.000018143 0.000008127 0.000004715 -0.000006157 -0.000004181 -0.000002980 0.000016316 0.000001305 -0.000023084 0.000001852 0.000003993 0.000003078 -0.000007080 -0.000079507 -0.000003946 -0.000005764 0.000012979 -0.000001214 -0.000020320 0.000005663 -0.000011450 0.000052879 0.000031265 0.000026752 -0.000000326 -0.000008324 0.000004487 0.000000725 0.000002931 0.000008439 0.000004126 0.000002720 -0.000009653 -0.000000206 -0.000006962 -0.000010572 0.000000547 0.000004931 -0.000005374 0.000000068 -0.000005061 -0.000008665 0.000000549 -0.000007211 0.000013460 -0.000000972 0.000008403 0.000015241 -0.000002368 0.000000823 -0.000001257 0.000000444 -0.000010385 0.000002549 0.000000284 0.000000617 0.000010288 0.000003048 -0.000004175 0.000007974 0.000003774 0.000000492 -0.000009561 -0.000009447 -0.000019489 -0.000000073 140.0951 AuxInfo=1/0/N:7,5,3,4,10,6,9,11,8,2,1/CRV:5.3,7.3,8.3,9.3,10.1,11.1/rA:25O1O1CCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000216297 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:7,5,3,4,10,6,9,11,8,2,1/CRV:5.3,7.3,8.3,9.3,10.1,11.1/rA:25O1O1CCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21452.inp" -scrdir="/scratch/" chk=000216297-Freq.chk nprocshared=4 mem=3GB #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 000216297 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000076 0.000017 0.028413 0.007074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.292569e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.9378145676 138 320 138 42 42 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 0 140.0951 AuxInfo=1/0/N:7,5,3,4,10,6,9,11,8,2,1/CRV:5.3,7.3,8.3,9.3,10.1,11.1/rA:25O1O1CCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204961 0.000000 4.398318 8.770747 0.000000 2.864971 7.502773 1.544481 0.000000 5.310671 10.071831 1.545939 2.574879 0.000000 2.452750 6.207958 2.564560 1.537925 3.946717 0.000000 6.779534 11.344895 2.575138 3.954743 1.543749 5.139697 0.000000 1.264498 4.934568 3.943650 2.574841 5.149469 1.525776 6.485804 0.000000 2.411858 3.641982 5.134162 3.939885 6.478181 2.569611 7.709295 1.502094 0.000000 2.892684 2.418392 6.397110 5.089863 7.662465 3.851037 8.964251 2.517668 1.367131 0.000000 4.370004 1.260326 7.608535 6.409414 8.958282 5.045542 10.182906 3.881726 2.481540 1.478337 0.000000 4.838188 8.865784 1.110623 2.185008 2.178626 2.799358 2.799419 4.231822 5.258358 6.558490 7.674257 0.000000 4.832936 8.868834 1.110599 2.184712 2.178457 2.800996 2.798794 4.230996 5.261340 6.560164 7.678352 1.777036 0.000000 2.780952 7.626420 2.186281 1.107082 2.812757 2.170279 4.252775 2.804430 4.220506 5.232992 6.605644 3.102858 2.546953 0.000000 2.789965 7.624650 2.186242 1.107093 2.811170 2.170058 4.252168 2.806994 4.218768 5.232525 6.602881 2.548759 3.102613 1.764398 0.000000 5.266003 10.166489 2.177783 2.798027 1.108930 4.231429 2.182308 5.267866 6.653235 7.759721 9.101490 3.092318 2.531838 2.579775 3.125911 0.000000 5.271734 10.164613 2.177872 2.798909 1.108894 4.230911 2.182164 5.269292 6.651575 7.759089 9.098768 2.531726 3.092240 3.129687 2.579020 1.773890 0.000000 3.166228 6.315172 2.814048 2.193547 4.256977 1.112293 5.278404 2.146968 2.782199 4.088446 5.116561 2.590053 3.139912 3.101355 2.549998 4.787115 4.446945 0.000000 3.161828 6.319954 2.811565 2.193376 4.256371 1.112340 5.276289 2.146466 2.787079 4.091922 5.122423 3.133236 2.589155 2.552100 3.101112 4.449147 4.786103 1.762532 0.000000 7.500343 12.252510 3.538092 4.772068 2.203057 6.078505 1.105335 7.343310 8.637587 9.850243 11.118797 3.815850 3.814482 4.938487 4.937970 2.528939 2.530033 6.267977 6.266217 0.000000 7.105405 11.457897 2.843573 4.280703 2.198438 5.300785 1.106496 6.702302 7.832478 9.118727 10.272324 2.614443 3.163563 4.818600 4.479270 3.108803 2.548023 5.204490 5.495958 1.786788 0.000000 7.100322 11.457965 2.841887 4.279064 2.198336 5.299531 1.106484 6.699842 7.832227 9.117775 10.273023 3.161840 2.611904 4.477933 4.816608 2.549342 3.108647 5.498026 5.201053 1.786796 1.786126 0.000000 3.364878 3.964580 5.159348 4.229851 6.623096 2.707085 7.695833 2.232466 1.100786 2.142568 2.706461 5.140779 5.147533 4.654718 4.649765 6.902542 6.898073 2.640057 2.649404 8.696340 7.725611 7.727591 0.000000 2.610663 2.702360 6.680488 5.244058 7.797084 4.248877 9.194981 2.748770 2.141949 1.097632 2.220589 6.942410 6.941254 5.243800 5.246324 7.798593 7.800496 4.629163 4.629837 10.000092 9.422956 9.420206 3.118654 0.000000 4.923874 2.072877 7.564565 6.535715 9.003912 5.059653 10.110034 4.171951 2.670473 2.201810 1.119975 7.531783 7.538599 6.839025 6.833920 9.227946 9.223014 4.981118 4.989514 11.102624 10.127406 10.129921 2.415962 3.169916 0.000000 C9H14O2 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 0 140.0951 AuxInfo=1/0/N:7,5,3,4,10,6,9,11,8,2,1/CRV:5.3,7.3,8.3,9.3,10.1,11.1/rA:25O1O1CCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 5.6135528 0.2600771 0.2505129 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= 3926 LenP2D= 13284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.54D-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= 133 133 133 133 133 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.822811397330 -500.908956288542 -0.086144891213 -500.994690141891 -0.085733853348 -500.490394919473 0.504295222418 -501.077481546499 -0.587086627026 -501.112743790180 -0.035262243681 -501.113850109226 -0.001106319046 -501.113931610378 -0.000081501152 -501.113937865579 -0.000006255201 -501.113939572588 -0.000001707009 -501.114068874520 -0.000129301932 -501.114068903289 -0.000000028769 -501.114068900492 0.000000002797 -501.114068937172 -0.000000036679 -501.114068940843 -0.000000003672 -501.114068940917 -0.000000000074 -501.114068940964 -0.000000000047 -501.114068940973 -0.000000000009 -501.114068941 18 4.985765711524e+02 -2.253719944394e+03 7.110914897325e+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= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348582. 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= 5.17D-15 1.28D-09 XBig12= 3.69D+02 1.65D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 2.56D+02 3.37D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 6.94D-01 9.56D-02. 74 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 6.50D-04 2.81D-03. 36 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 5.42D-08 3.03D-05. 5 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 5.76D-12 4.93D-07. 1 vectors produced by pass 6 Test12= 5.17D-15 1.28D-09 XBig12= 7.59D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.16D-14 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.964 0.343 92.333 -0.066 0.000 65.647 287.636 8.164 176.527 -0.188 0.034 107.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT665S 2017-11-22T17:56:20.000+01:00 -18.78156 -18.77429 -10.00856 -10.00326 -9.95205 -9.94619 -9.92159 -9.89981 -9.89672 -9.89387 -9.88409 -0.96918 -0.96777 -0.75865 -0.73793 -0.70074 -0.65132 -0.61243 -0.55780 -0.53002 -0.52097 -0.49278 -0.45203 -0.44002 -0.43295 -0.40708 -0.39380 -0.37945 -0.37289 -0.36998 -0.36319 -0.35941 -0.35429 -0.33164 -0.32035 -0.29975 -0.29269 -0.28684 -0.28214 -0.27410 -0.22398 -0.21944 -0.14740 -0.05979 0.00224 0.07054 0.07658 0.08890 0.09452 0.10925 0.11396 0.12265 0.13895 0.14208 0.15057 0.15225 0.16439 0.17189 0.17351 0.17670 0.19448 0.20463 0.20831 0.23202 0.23513 0.23690 0.23936 0.24403 0.25427 0.26844 0.27956 0.28133 0.29788 0.29799 0.30534 0.30997 0.32620 0.33772 0.33983 0.35035 0.36506 0.38531 0.39441 0.40626 0.42870 0.44869 0.44995 0.45720 0.47600 0.48711 0.49386 0.49847 0.53089 0.53891 0.56489 0.66763 0.69730 0.70411 0.73728 0.76095 0.76650 0.78139 0.83200 0.83931 0.87480 0.88312 0.91484 0.92748 0.94521 0.98271 0.99391 0.99650 1.05814 1.06284 1.07957 1.12475 1.13316 1.13750 1.14845 1.18057 1.21809 1.25616 1.32037 1.35071 1.49062 1.63040 1.64332 22.32079 22.44697 22.50748 22.53394 22.58306 22.63143 22.66602 22.67445 22.68368 41.50256 41.51581 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 C C C C C C C C C H H H H H H H H H H H H H H -0.198036 -0.182187 -0.338875 -0.366128 -0.356138 -0.528368 -0.694473 0.192109 -0.252921 -0.172581 -0.110855 0.183485 0.183534 0.216739 0.216158 0.198387 0.198383 0.239708 0.239975 0.219072 0.209162 0.209147 0.227697 0.296807 0.170201 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.198036 -0.182187 0.028144 0.066769 0.040632 -0.048685 -0.057093 0.192109 -0.025224 0.124226 0.059345 0.00000 -1.43291498e+00 -1.35528625e+00 2.79196804e-04 1.70963731e+02 3.42625086e-01 9.23334753e+01 -6.56932471e-02 4.64408739e-04 6.56466507e+01 -4.2004 -0.0009 -0.0007 -0.0003 7.0909 20.6268 35.7752 53.1252 59.5452 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 33.6728 53.1207 56.5728 77.6216 120.8491 129.5392 130.9748 150.2357 216.3779 224.7936 232.9537 241.5938 332.4842 384.0169 435.8569 530.1143 567.1204 684.1166 720.0832 748.5281 816.8358 868.6639 877.0635 912.6169 957.7129 988.5182 1000.3930 1011.5269 1053.9435 1074.0013 1086.5242 1094.2203 1121.1318 1134.3501 1194.8183 1224.6293 1248.2317 1252.4907 1286.3501 1288.4006 1293.8976 1309.0567 1351.4163 1361.5159 1382.2216 1390.3228 1424.8342 1463.9704 1469.5553 1476.9601 1478.6670 1488.7235 1576.0840 1597.6883 1648.4339 2876.1409 2943.8095 2952.7040 2971.9279 2973.4846 2984.9536 2994.0585 2994.2247 3025.1537 3055.6130 3069.9758 3073.7862 3095.5597 3141.8318 4.2678 5.0627 2.1132 2.8778 1.6589 4.5107 2.4451 2.8852 4.4188 1.1322 2.8118 5.1054 5.7205 3.2385 3.6634 2.0972 4.1041 5.2179 1.0989 1.1896 1.3152 1.4399 2.9800 2.5228 1.3067 1.7909 4.0618 1.1129 3.1214 1.9854 2.1477 1.4561 2.8863 2.6925 1.5874 1.3613 1.4270 1.2466 1.0716 1.4075 1.1018 1.5725 1.6108 1.7226 1.2512 1.2179 1.0988 1.0713 1.0711 1.0423 1.0668 1.0892 8.7166 7.7503 5.7571 1.0857 1.0603 1.0588 1.0572 1.0385 1.0957 1.0603 1.0991 1.1028 1.1031 1.1009 1.0992 1.0911 1.0922 0.0029 0.0084 0.0040 0.0102 0.0143 0.0446 0.0247 0.0384 0.1219 0.0337 0.0899 0.1756 0.3726 0.2814 0.4100 0.3472 0.7777 1.4388 0.3357 0.3927 0.5170 0.6401 1.3506 1.2380 0.7061 1.0311 2.3950 0.6709 2.0429 1.3493 1.4938 1.0272 2.1375 2.0412 1.3352 1.2029 1.3100 1.1522 1.0447 1.3766 1.0868 1.5877 1.7332 1.8814 1.4085 1.3870 1.3144 1.3528 1.3629 1.3396 1.3743 1.4223 12.7572 11.6561 9.2172 5.2916 5.4137 5.4390 5.5014 5.4098 5.7520 5.5999 5.8059 5.9460 6.0680 6.1130 6.1187 6.1604 6.3520 3.2924 1.0831 2.1296 2.6370 0.0989 2.8837 0.2048 2.6790 3.0529 0.0015 4.6597 2.2486 16.8526 1.4477 13.9164 0.2578 8.0525 5.3811 14.0667 0.0612 1.5641 3.7811 2.3026 4.1981 0.0007 6.2578 20.6807 51.9987 11.5996 0.5774 4.8030 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