Gaussian 09 GINC-KIMIK2026 CBGUSER 000226076 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:10,9,6,8,5,4,7,3,1,2/E:(9,10)/CRV:9.1,10.1/rA:21O1O1NCCCCCCCHHHHHHHHHHH/rB:;s1s2;;;s4s5;s3s4;s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8499.inp" -scrdir="/scratch/" chk=000226076.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 000226076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 3 3 7 6 7 9 11 6 8 10 12 13 14 8 15 16 17 10 18 19 20 21 1.2181 1.2203 1.5213 1.553 1.5686 1.5539 1.0967 1.5558 1.5557 1.5549 1.0958 1.0999 1.0963 1.552 1.1147 1.0993 1.1063 1.5532 1.1015 1.0993 1.0989 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 2 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 13 3 3 3 4 4 8 5 5 5 7 7 16 4 4 4 10 10 18 5 5 5 9 9 20 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 2 7 7 7 9 11 9 11 11 8 10 12 10 12 12 5 13 14 13 14 14 4 8 15 8 15 15 7 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 124.8392 119.1184 116.04 101.6126 101.9461 116.6384 106.4924 114.1833 114.382 101.4495 101.8303 115.9529 108.1861 113.7459 114.2655 93.974 113.8574 113.7473 113.6724 113.9756 107.4197 109.759 112.622 107.2353 103.4971 111.4613 112.3039 103.1666 112.5715 110.6744 111.6396 111.9514 106.9327 103.4279 110.5924 112.5559 111.5032 112.3106 106.5561 103.3527 112.2065 111.0667 112.1518 111.4643 106.7038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 1 1 1 2 2 2 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 7 7 7 11 11 11 8 8 8 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 8 8 8 12 12 12 3 3 3 4 4 4 15 15 15 4 4 4 18 18 18 19 19 19 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 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0.159 121.2258 -119.2013 119.0219 -119.9113 -0.3384 -121.4585 -0.3917 119.1811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3319 LenP2D= 12262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.39D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00291 0.00657 0.01517 0.02103 0.02470 0.02713 0.03279 0.04074 0.04190 0.04384 0.04395 0.04631 0.05049 0.05150 0.05391 0.05451 0.05568 0.05774 0.06174 0.06525 0.06723 0.06781 0.06894 0.07216 0.07319 0.07844 0.09010 0.10179 0.10386 0.11323 0.14018 0.16739 0.22566 0.23327 0.23923 0.24498 0.24836 0.25365 0.26058 0.27202 0.27599 0.28909 0.30780 0.32099 0.33163 0.33510 0.33612 0.33702 0.33752 0.33780 0.33801 0.34057 0.34097 0.34449 0.60491 0.95621 RFO step: Lambda=-4.07508967D-07. 1 2 0.00123598 0.00000095 0.00000077 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.43327 2.43467 2.90910 2.93977 2.96027 2.94949 2.08082 2.94143 2.94801 2.94489 2.08123 2.08436 2.08624 2.94511 2.08070 2.08514 2.08553 2.97621 2.08689 2.08778 2.08791 2.08765 2.17025 2.08535 2.02654 1.77727 1.77921 2.05599 1.84906 1.98012 1.99435 1.76901 1.77706 2.02865 1.89312 1.97809 1.99424 1.64731 1.98282 1.96154 1.97866 1.97341 1.91011 1.91170 1.97484 1.80936 1.80656 1.95168 2.01220 1.80237 1.96938 1.93302 1.94868 1.91223 1.89678 1.80428 1.91348 1.95938 1.94251 1.97161 1.87304 1.79528 1.95345 1.93521 1.96479 1.93945 1.87648 -1.55728 0.44832 2.64048 1.53744 -2.74014 -0.54798 0.95108 -1.10634 2.99603 -0.95723 -3.01466 1.08771 3.12853 1.07111 -1.10970 1.53172 -0.57919 -2.75586 -2.89719 1.27508 -0.90159 -0.69549 -2.80641 1.30011 0.59268 -1.48017 2.72293 -1.26018 2.95015 0.87006 2.83000 0.75714 -1.32294 -0.97750 1.08333 -3.01265 0.97459 3.03542 -1.06056 -3.12995 -1.06911 1.11809 0.64350 2.75021 -1.40220 -1.21871 0.88799 3.01877 2.83017 -1.34631 0.78447 -0.62993 -2.74332 1.44461 1.22673 -0.88666 -2.98191 -2.83135 1.33844 -0.75681 -2.10657 2.05589 -0.04628 -0.03890 -2.15963 2.02138 2.09801 -0.02272 -2.12489 0.02239 2.12802 -2.04919 2.07503 -2.10252 0.00345 -2.09965 0.00599 2.11196 -0.00010 -0.00006 -0.00014 -0.00006 -0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00005 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00023 0.00022 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00006 0.00003 0.00003 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00014 0.00005 0.00009 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00005 0.00000 0.00001 0.00006 -0.00002 -0.00009 -0.00011 0.00005 0.00006 0.00011 -0.00004 0.00007 -0.00003 -0.00002 -0.00004 0.00006 0.00000 -0.00004 0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00040 0.00039 0.00040 0.00046 0.00045 0.00046 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00005 -0.00006 0.00004 -0.00017 -0.00005 0.00004 -0.00017 -0.00005 0.00004 -0.00016 0.00005 0.00010 0.00007 0.00006 0.00012 0.00008 0.00006 0.00012 0.00009 -0.00003 -0.00005 0.00004 -0.00002 -0.00005 0.00004 0.00000 -0.00003 0.00006 0.00004 0.00003 0.00013 0.00001 -0.00001 0.00010 0.00004 0.00003 0.00013 0.00004 0.00006 0.00002 0.00007 0.00008 0.00005 0.00002 0.00004 0.00000 0.00000 -0.00005 -0.00007 -0.00005 -0.00009 -0.00012 0.00013 0.00008 0.00006 -0.00005 -0.00007 -0.00005 -0.00011 -0.00014 -0.00011 -0.00011 -0.00013 -0.00011 -0.00016 -0.00012 -0.00071 -0.00026 0.00018 0.00005 -0.00003 0.00016 -0.00003 -0.00027 -0.00002 0.00008 -0.00002 -0.00019 0.00006 0.00004 -0.00002 -0.00017 -0.00006 0.00002 -0.00003 0.00002 -0.00058 0.00071 -0.00016 -0.00064 0.00028 0.00015 0.00031 -0.00024 0.00014 0.00013 -0.00001 0.00000 -0.00003 -0.00013 0.00005 0.00000 0.00013 0.00007 0.00015 0.00009 -0.00037 -0.00041 0.00067 0.00070 0.00009 -0.00051 -0.00058 -0.00001 -0.00012 0.00014 0.00011 0.00008 -0.00019 0.00011 0.00023 -0.00026 0.00015 -0.00011 -0.00010 -0.00007 0.00034 -0.00024 0.00007 -0.00004 -0.00006 -0.00207 -0.00183 -0.00166 -0.00267 -0.00243 -0.00226 0.00087 0.00066 0.00099 0.00064 0.00043 0.00076 0.00015 -0.00007 0.00026 -0.00116 -0.00179 -0.00084 -0.00099 -0.00162 -0.00068 -0.00074 -0.00137 -0.00043 -0.00101 -0.00135 -0.00121 -0.00051 -0.00085 -0.00071 -0.00053 -0.00087 -0.00073 0.00012 0.00032 0.00001 0.00012 0.00032 0.00001 0.00018 0.00039 0.00008 -0.00142 -0.00135 -0.00158 -0.00145 -0.00138 -0.00161 -0.00140 -0.00133 -0.00156 -0.00075 -0.00097 -0.00095 -0.00062 -0.00084 -0.00082 -0.00078 -0.00100 -0.00098 0.00199 0.00208 0.00219 0.00189 0.00198 0.00209 0.00097 0.00107 0.00117 0.00112 0.00152 0.00146 0.00152 0.00191 0.00185 0.00142 0.00182 0.00176 -0.00016 -0.00011 -0.00069 -0.00028 0.00013 0.00006 -0.00003 0.00017 -0.00006 -0.00025 -0.00002 0.00009 -0.00001 -0.00023 0.00006 0.00005 -0.00001 -0.00018 -0.00006 0.00002 -0.00002 0.00002 -0.00072 0.00076 -0.00006 -0.00065 0.00029 0.00015 0.00029 -0.00024 0.00015 0.00015 0.00002 0.00001 -0.00004 -0.00016 0.00005 -0.00001 0.00012 0.00002 0.00015 0.00009 -0.00031 -0.00043 0.00058 0.00059 0.00014 -0.00045 -0.00047 -0.00005 -0.00005 0.00012 0.00009 0.00004 -0.00013 0.00011 0.00018 -0.00021 0.00012 -0.00011 -0.00007 -0.00008 0.00032 -0.00023 0.00007 -0.00006 -0.00003 -0.00168 -0.00145 -0.00127 -0.00221 -0.00198 -0.00180 0.00084 0.00063 0.00094 0.00064 0.00043 0.00074 0.00011 -0.00009 0.00022 -0.00121 -0.00175 -0.00101 -0.00105 -0.00158 -0.00084 -0.00080 -0.00133 -0.00059 -0.00096 -0.00124 -0.00114 -0.00045 -0.00073 -0.00063 -0.00047 -0.00075 -0.00065 0.00009 0.00027 0.00005 0.00010 0.00027 0.00006 0.00018 0.00035 0.00014 -0.00137 -0.00132 -0.00145 -0.00144 -0.00139 -0.00151 -0.00136 -0.00130 -0.00143 -0.00071 -0.00091 -0.00093 -0.00056 -0.00075 -0.00077 -0.00076 -0.00096 -0.00098 0.00199 0.00204 0.00212 0.00185 0.00189 0.00197 0.00110 0.00115 0.00123 0.00107 0.00144 0.00141 0.00140 0.00178 0.00174 0.00132 0.00169 0.00165 2.43311 2.43456 2.90841 2.93949 2.96040 2.94955 2.08079 2.94160 2.94795 2.94464 2.08121 2.08445 2.08622 2.94488 2.08076 2.08519 2.08552 2.97603 2.08684 2.08780 2.08789 2.08767 2.16953 2.08611 2.02648 1.77662 1.77950 2.05614 1.84935 1.97989 1.99450 1.76916 1.77707 2.02866 1.89308 1.97793 1.99429 1.64730 1.98294 1.96156 1.97881 1.97350 1.90981 1.91126 1.97542 1.80995 1.80670 1.95123 2.01173 1.80232 1.96933 1.93314 1.94878 1.91227 1.89664 1.80438 1.91366 1.95917 1.94263 1.97150 1.87297 1.79521 1.95377 1.93498 1.96486 1.93939 1.87645 -1.55896 0.44687 2.63922 1.53524 -2.74212 -0.54977 0.95192 -1.10570 2.99697 -0.95660 -3.01422 1.08845 3.12865 1.07102 -1.10948 1.53051 -0.58094 -2.75687 -2.89824 1.27350 -0.90243 -0.69629 -2.80774 1.29952 0.59172 -1.48141 2.72179 -1.26063 2.94942 0.86944 2.82953 0.75639 -1.32359 -0.97741 1.08360 -3.01260 0.97468 3.03569 -1.06050 -3.12977 -1.06876 1.11823 0.64213 2.74889 -1.40365 -1.22015 0.88660 3.01726 2.82881 -1.34761 0.78304 -0.63064 -2.74423 1.44368 1.22618 -0.88742 -2.98269 -2.83211 1.33748 -0.75779 -2.10457 2.05792 -0.04416 -0.03705 -2.15774 2.02336 2.09911 -0.02158 -2.12366 0.02346 2.12947 -2.04778 2.07643 -2.10075 0.00519 -2.09833 0.00768 2.11361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000036 0.006507 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.291620e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 3 3 7 6 7 9 11 6 8 10 12 13 14 8 15 16 17 10 18 19 20 21 1.2876 1.2884 1.5394 1.5557 1.5665 1.5608 1.1011 1.5565 1.56 1.5584 1.1013 1.103 1.104 1.5585 1.1011 1.1034 1.1036 1.5749 1.1043 1.1048 1.1049 1.1047 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 2 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 13 3 3 3 4 4 8 5 5 5 7 7 16 4 4 4 10 10 18 5 5 5 9 9 20 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 2 7 7 7 9 11 9 11 11 8 10 12 10 12 12 5 13 14 13 14 14 4 8 15 8 15 15 7 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 124.3464 119.4815 116.1125 101.8302 101.9412 117.7997 105.9432 113.4528 114.2681 101.3571 101.8178 116.2331 108.4676 113.336 114.2615 94.3839 113.6074 112.3879 113.3686 113.0679 109.4414 109.5323 113.15 103.6686 103.5083 111.8229 115.2907 103.2683 112.8371 110.754 111.6514 109.5628 108.6774 103.3774 109.6343 112.2642 111.2975 112.9649 107.3173 102.8622 111.9245 110.8794 112.5742 111.122 107.5145 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1 1 1 2 2 2 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 7 7 7 11 11 11 8 8 8 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 8 8 8 12 12 12 3 3 3 4 4 4 15 15 15 4 4 4 18 18 18 19 19 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 8 15 4 8 15 5 13 14 5 13 14 5 13 14 3 8 15 3 8 15 3 8 15 10 18 19 10 18 19 10 18 19 4 13 14 4 13 14 4 13 14 7 16 17 7 16 17 7 16 17 9 20 21 9 20 21 9 20 21 5 16 17 5 16 17 5 16 17 5 20 21 5 20 21 5 20 -89.2257 25.6868 151.2885 88.089 -156.9984 -31.3967 54.4931 -63.3886 171.66 -54.8455 -172.7272 62.3214 179.2517 61.37 -63.5813 87.7612 -33.1852 -157.8991 -165.997 73.0566 -51.6573 -39.8488 -160.7952 74.4908 33.9583 -84.8075 156.0124 -72.2031 169.031 49.851 162.1469 43.3811 -75.799 -56.0067 62.0703 -172.6119 55.8396 173.9166 -60.7656 -179.3327 -61.2558 64.062 36.87 157.5753 -80.34 -69.827 50.8783 172.963 162.1568 -77.1379 44.9468 -36.0923 -157.1808 82.7701 70.2866 -50.802 -170.851 -162.2244 76.6871 -43.362 -120.6974 117.7936 -2.6518 -2.2288 -123.7378 115.8168 120.207 -1.302 -121.7475 1.2829 121.9267 -117.41 118.8904 -120.4658 0.1975 -120.3008 0.343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:10,9,6,8,5,4,7,3,1,2/E:(9,10)/CRV:9.1,10.1/rA:21O1O1NCCCCCCCHHHHHHHHHHH/rB:;s1s2;;;s4s5;s3s4;s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.161339 0.000000 1.218103 1.220335 0.000000 3.187624 3.192551 2.527488 0.000000 3.687152 4.632293 3.554913 2.273149 0.000000 3.225089 4.128447 3.139823 1.552956 1.555839 0.000000 2.366752 2.330979 1.521274 1.568596 2.434935 2.419266 0.000000 2.797464 3.619677 2.557182 2.450605 1.555745 2.408719 1.551970 0.000000 4.592474 4.413065 3.846497 1.553925 2.438381 2.413581 2.501824 2.964097 0.000000 4.842821 5.214557 4.368213 2.438857 1.554930 2.414620 2.939551 2.519554 1.553186 0.000000 3.411921 3.016959 2.693843 1.096682 3.323560 2.267505 2.252250 3.432495 2.241520 3.428044 0.000000 4.266441 5.530896 4.380070 3.319115 1.095836 2.261364 3.421016 2.234775 3.424136 2.240356 4.324212 0.000000 2.584775 3.935471 2.885048 2.236812 2.237126 1.099944 2.708239 2.684301 3.426347 3.426616 2.689125 2.681202 0.000000 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0.78095 0.83481 0.85599 0.92506 0.93692 0.99500 1.00653 1.01029 1.02134 1.06086 1.09266 1.12027 1.16492 1.18219 1.20242 1.21870 1.23835 1.31710 1.36102 1.45035 1.46796 1.65860 1.76860 22.43903 22.57066 22.58450 22.61478 22.65008 22.66103 22.67027 31.29695 41.49062 41.58178 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 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 -18.79707 -18.79356 -14.21070 -9.95911 -9.92504 -9.91178 -9.90696 -9.90526 -9.89935 -9.89857 -1.16784 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13260 0.85893 0.98237 0.90232 1.30930 1.08244 0.95933 0.41052 0.34261 0.20659 1.13261 0.85892 0.98297 0.90737 1.19597 1.00830 1.14291 0.33425 0.30409 0.32055 1.15956 0.83054 0.90744 0.55169 1.03116 0.96759 0.96678 0.17620 0.22863 0.07910 1.17438 0.81408 0.72811 0.58912 0.85743 0.89288 0.85116 0.05822 0.20748 0.01016 1.17437 0.81414 0.72734 0.56916 0.85688 0.87326 0.87161 0.02451 0.10523 0.11396 1.17430 0.81418 0.72361 0.63974 0.91969 0.86171 0.88005 0.27645 0.11590 0.10954 1.17444 0.81396 0.74151 0.59120 0.74800 0.89266 0.92922 0.01465 0.05554 0.16445 1.17428 0.81420 0.72291 0.64665 0.89049 0.87208 0.90747 0.15088 0.13718 0.17967 1.17430 0.81423 0.72387 0.62935 0.86150 0.89034 0.90800 0.12263 0.16822 0.18330 1.17430 0.81424 0.72432 0.62445 0.89937 0.87566 0.88450 0.17342 0.13567 0.15631 0.51834 0.20798 0.52055 0.23484 0.51374 0.22509 0.51706 0.24880 0.50919 0.22612 0.51660 0.26852 0.50724 0.22714 0.51625 0.24362 0.51770 0.26510 0.51821 0.27264 0.51783 0.24578 4.2089 -0.6208 -0.6201 4.2994 -69.5434 -57.8063 -60.1265 2.6460 0.4792 2.1892 -7.0513 4.6857 2.3656 2.6460 0.4792 2.1892 17.5751 -0.3610 -0.8902 -3.8586 -5.3515 2.9633 1.2329 -2.5431 1.9305 -4.5420 -1164.3728 -312.1150 -296.1315 48.2768 -1.1350 23.7616 28.7909 -3.4112 31.8095 -233.9380 -246.7160 -102.7066 22.7496 -3.8186 7.9569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,9,6,8,5,4,7,3,1,2/E:(9,10)/CRV:9.1,10.1/rA:21O1O1NCCCCCCCHHHHHHHHHHH/rB:;s1s2;;;s4s5;s3s4;s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278119 0.000000 1.287628 1.288371 0.000000 3.265645 3.212816 2.536991 0.000000 3.757222 4.713354 3.586444 2.283215 0.000000 3.298990 4.177091 3.164066 1.555657 1.556539 0.000000 2.445178 2.403255 1.539430 1.566508 2.445108 2.423475 0.000000 2.859321 3.719917 2.585565 2.454256 1.560021 2.410981 1.558486 0.000000 4.674180 4.433260 3.857759 1.560804 2.449831 2.420939 2.496652 2.964676 0.000000 4.930982 5.289626 4.406299 2.460491 1.558371 2.417620 2.958713 2.530292 1.574941 0.000000 3.484334 2.982784 2.687482 1.101123 3.341955 2.286993 2.244868 3.437889 2.249739 3.455003 0.000000 4.320496 5.619500 4.411855 3.334935 1.101341 2.269641 3.432942 2.237808 3.446526 2.247650 4.350328 0.000000 2.641668 3.988098 2.907785 2.238521 2.236376 1.102995 2.712856 2.685048 3.434969 3.431353 2.707679 2.682114 0.000000 4.290954 5.081652 4.173481 2.224212 2.233433 1.103990 3.430370 3.424214 2.685416 2.678261 2.702684 2.694447 1.801665 0.000000 3.228873 2.443596 2.093622 2.224555 3.242673 3.393079 1.101059 2.259952 2.678738 3.337864 2.709371 4.246681 3.794790 4.308183 0.000000 3.711336 4.292737 3.319364 3.246990 2.233233 3.390881 2.217059 1.103410 3.344652 2.735323 4.239764 2.734459 3.774430 4.318836 2.436276 0.000000 2.338237 3.799018 2.561534 3.169102 2.207214 2.821730 2.190586 1.103614 3.965701 3.500638 4.020212 2.511947 2.657327 3.860206 2.985678 1.793157 0.000000 5.453851 5.147105 4.674099 2.194086 3.205220 2.862026 3.465062 3.982229 1.104336 2.227877 2.501479 4.080887 3.892016 2.700611 3.663618 4.418941 4.926111 0.000000 5.057188 4.391943 4.042766 2.227864 3.230888 3.391339 2.671102 3.326163 1.104808 2.249184 2.732013 4.240143 4.318609 3.773529 2.378906 3.427853 4.383910 1.779467 0.000000 5.425198 5.672321 4.834918 3.248935 2.221500 3.390159 3.323108 2.720225 2.244366 1.104876 4.252701 2.730916 4.317838 3.767025 3.433622 2.458885 3.727519 2.987456 2.430149 0.000000 5.783195 6.247933 5.354472 3.202600 2.208192 2.854414 3.975116 3.500696 2.225946 1.104735 4.075301 2.519704 3.884022 2.685460 4.404887 3.734330 4.361510 2.374148 2.992732 1.782094 0.000000 2.7354664 1.0167426 0.9148281 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3315 LenP2D= 12224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.42D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.523578135577 -477.641551860373 -0.117973724796 -477.830775919281 -0.189224058908 -477.837160134659 -0.006384215378 -477.840316200834 -0.003156066176 -477.841033692426 -0.000717491592 -477.841475768409 -0.000442075983 -477.841482506523 -0.000006738114 -477.841663486313 -0.000180979790 -477.841663751857 -0.000000265544 -477.841663567068 0.000000184789 -477.841663778666 -0.000000211598 -477.841663798958 -0.000000020292 -477.841663799244 -0.000000000285 -477.841663799265 -0.000000000021 -477.841663799276 -0.000000000012 -477.841663799273 0.000000000003 -477.841663799 17 4.761587578904e+02 -2.258983607678e+03 7.332481797925e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29217276. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65590472e+00 -2.44229559e-01 -2.43974553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.023488795 -0.032642167 0.087177983 -0.053948118 0.050951369 -0.059813145 0.062724995 -0.015071299 -0.028549540 -0.000854581 0.000918762 0.002141332 0.000601763 0.000549483 0.001322600 -0.002245912 -0.003194347 -0.000001103 0.014307555 -0.003427913 -0.009600004 0.002068866 -0.005220843 0.004685806 -0.001531564 0.005185740 -0.003126902 0.004706799 -0.004829670 0.003500955 -0.002260246 0.002437052 -0.001778642 0.001207503 -0.002758197 0.002047483 -0.002939472 -0.001795468 -0.000088025 0.005593717 0.002928355 -0.000845118 -0.005013952 0.003547370 0.008680167 0.001676495 -0.001120773 -0.002912477 -0.000823437 0.004099126 -0.000726269 0.000047169 0.002003260 0.001596774 -0.001943168 0.000317822 -0.003715811 -0.000045983 -0.003795652 -0.002024052 0.002160365 0.000917990 0.002027987 0.087177983 0.019532855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -477.854781667142 -477.854875600428 -0.000093933285 -477.854875434000 0.000000166428 -477.854874490033 0.000000943966 -477.854875988509 -0.000001498476 -477.854876772262 -0.000000783753 -477.854876863148 -0.000000090886 -477.854876863206 -0.000000000058 -477.854876863225 -0.000000000019 -477.854876863 9 4.756144301473e+02 -2.244575780578e+03 7.264691531351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29216525. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -18.802558 -18.800069 -14.202014 -9.964901 -9.927682 -9.915053 -9.910520 -9.909577 -9.903883 -9.902109 -1.107368 -0.953755 -0.818774 -0.725233 -0.676621 -0.648070 -0.612372 -0.539457 -0.514551 -0.496379 -0.482197 -0.468611 -0.454940 -0.435602 -0.426991 -0.405045 -0.365461 -0.345298 -0.332385 -0.322033 -0.314287 -0.310870 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1.709714 1.482508 1.484351 1.331359 1.592870 2.152517 1.379315 1.173993 1.098273 1.272377 1.227095 1.229379 1.287420 1.322209 1.327915 1.322615 1.377204 2.424639 2.319284 2.550541 2.786357 2.381717 1.234187 1.180678 1.468865 1.181394 1.356431 1.250437 1.323033 1.343986 1.575633 1.549400 1.284031 1.383828 1.926387 1.654885 1.781656 1.561559 1.586939 2.065933 1.928124 1.708344 1.337390 1.370679 1.514083 1.270473 1.328026 1.573218 1.997982 1.374467 2.058128 1.686700 1.999562 2.180760 2.797091 2.959598 2.077524 2.120305 2.067191 1.902392 2.089436 2.112473 2.088939 2.066891 1.796025 1.909734 1.972756 2.168425 2.416861 2.170688 2.191022 2.406004 2.627399 2.692346 3.007434 2.964898 3.067355 3.079700 3.079354 3.080159 2.853762 2.664909 2.682818 2.935533 2.770098 2.752125 2.768891 2.762869 3.101367 3.233006 2.851834 3.062698 4.919157 5.296101 57.421292 57.416536 57.415717 57.413770 57.382394 57.373728 57.366182 80.070483 105.848949 105.840033 4.756144301473D+02 PT676.700S Sat Dec 9 01:22:19 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C H H H H H H H H H H H -0.186998 -0.187933 0.101303 -0.183024 -0.130457 -0.515175 -0.125634 -0.495806 -0.475737 -0.462230 0.273682 0.244616 0.261176 0.234146 0.264697 0.214876 0.265619 0.240131 0.217203 0.209149 0.236396 0.00000 -9.91505 -9.91052 -9.90958 -9.90388 -9.90211 -1.10737 -0.95375 -0.81877 -0.72523 -0.67662 -0.64807 -0.61237 -0.53946 -0.51455 -0.49638 -0.48220 -0.46861 -0.45494 -0.43560 -0.42699 -0.40504 -0.36546 -0.34530 -0.33238 -0.32203 -0.31429 -0.31087 -0.30660 -0.28802 -0.28254 -0.26874 -0.24788 -0.23557 -0.12396 0.04182 0.06829 0.08571 0.08722 0.10353 0.10776 0.11112 0.11744 0.12282 0.14543 0.15486 0.16285 0.16486 0.17737 0.18121 0.19150 0.20425 0.20774 0.23689 0.24266 0.26578 0.27665 0.28025 0.28406 0.28601 0.30166 0.31714 0.33406 0.35757 0.39460 0.39771 0.40468 0.41304 0.42936 0.43821 0.45102 0.45352 0.46261 0.48515 0.49627 0.52726 0.53072 0.53545 0.58541 0.60021 0.63166 0.68408 0.73569 0.74748 0.76626 0.78609 0.83010 0.84903 0.92369 0.93131 0.99100 1.00361 1.00885 1.02544 1.05638 1.09312 1.11640 1.16842 1.17837 1.20183 1.21098 1.23416 1.30924 1.35688 1.44001 1.45525 1.63575 1.70533 22.43655 22.56511 22.58274 22.61211 22.64530 22.65503 22.66129 31.29478 41.46636 41.53693 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 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 -18.80256 -18.80007 -14.20201 -9.96490 -9.92768 -9.91505 -9.91052 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13276 0.85882 0.99143 0.92679 1.29322 1.07560 0.91850 0.42651 0.35907 0.22752 1.13277 0.85882 0.99183 0.93075 1.18731 0.97909 1.11810 0.36074 0.30885 0.33892 1.15976 0.83046 0.90555 0.62746 1.00237 0.94076 0.93897 0.17536 0.22861 0.09382 1.17440 0.81408 0.72870 0.59172 0.85463 0.89037 0.85058 0.06079 0.20641 0.00909 1.17438 0.81415 0.72694 0.57211 0.85442 0.87196 0.87029 0.02349 0.10443 0.11556 1.17431 0.81419 0.72341 0.64285 0.91659 0.86007 0.87787 0.27752 0.11537 0.10839 1.17448 0.81394 0.74407 0.59092 0.73153 0.89525 0.93083 0.00273 0.05520 0.16081 1.17429 0.81420 0.72340 0.65042 0.88995 0.86873 0.90647 0.14939 0.13563 0.17808 1.17433 0.81424 0.72307 0.63899 0.85606 0.88607 0.90377 0.12107 0.16887 0.18213 1.17433 0.81425 0.72375 0.63400 0.89485 0.87034 0.88061 0.16702 0.13989 0.15652 0.51596 0.21039 0.51792 0.23938 0.51245 0.22665 0.51405 0.25586 0.51430 0.21441 0.51428 0.27124 0.50737 0.22629 0.51487 0.24656 0.51524 0.26831 0.51556 0.27723 0.51588 0.25178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C H H H H H H H H H H H -0.210212 -0.207175 0.096877 -0.180759 -0.127720 -0.510562 -0.099761 -0.490577 -0.468599 -0.455554 0.273652 0.242701 0.260904 0.230082 0.271289 0.214481 0.266343 0.238578 0.216453 0.207216 0.232342 0.00000 1.74848287e+00 -2.63220917e-01 -2.62677327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4442 -0.6690 -0.6677 4.5436 -70.1461 -58.1387 -60.0888 2.7097 0.7452 2.1535 -7.3549 4.6525 2.7024 2.7097 0.7452 2.1535 20.4608 -0.4757 -1.1177 -2.3936 -5.5762 2.6126 0.9987 -2.6506 1.8066 -4.6049 -1195.4109 -319.3706 -300.7038 52.5154 1.7063 27.7581 32.5231 -3.9625 34.5512 -240.7601 -251.1210 -104.7928 24.5285 -4.3057 8.9610 0 -477.8548769 8.985E-9 7.109E-5 -5.4681731,3.4590232,2.00915,2.0146215,0.5540076,1.6010517 C01 [X(C7H11N1O2)] 1.7484829 -0.2632209 -0.2626773 @ -0.000137832 0.000127172 -0.000114405 -0.000031730 -0.000030630 0.000084415 0.000329031 -0.000085438 0.000021756 0.000058338 0.000109616 -0.000014193 0.000044494 -0.000002840 -0.000032864 -0.000068702 -0.000011781 -0.000127522 -0.000213214 -0.000078799 0.000145952 0.000046203 0.000047773 -0.000029420 0.000046618 0.000003624 0.000067395 -0.000078424 -0.000040050 -0.000015950 -0.000021845 -0.000007983 -0.000026806 -0.000017809 -0.000008758 0.000010951 -0.000023305 0.000022688 0.000029673 -0.000026596 0.000015234 0.000006605 0.000057176 -0.000005792 -0.000016975 0.000015622 -0.000020525 -0.000001402 0.000006865 -0.000005233 -0.000010451 0.000001783 -0.000012042 -0.000023749 -0.000005376 -0.000014424 -0.000001918 0.000023879 0.000000750 0.000012057 -0.000005175 -0.000002560 0.000036850 130.0804 AuxInfo=1/0/N:10,9,6,8,5,4,7,3,1,2/E:(9,10)/CRV:9.1,10.1/rA:21O1O1NCCCCCCCHHHHHHHHHHH/rB:;s1s2;;;s4s5;s3s4;s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000226076 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,9,6,8,5,4,7,3,1,2/E:(9,10)/CRV:9.1,10.1/rA:21O1O1NCCCCCCCHHHHHHHHHHH/rB:;s1s2;;;s4s5;s3s4;s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11136.inp" -scrdir="/scratch/" chk=000226076-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 000226076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000385 0.000124 0.015795 0.005064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.174491e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.6373397176 122 284 122 38 38 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 21 21 21 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 0 130.0804 AuxInfo=1/0/N:10,9,6,8,5,4,7,3,1,2/E:(9,10)/CRV:9.1,10.1/rA:21O1O1NCCCCCCCHHHHHHHHHHH/rB:;s1s2;;;s4s5;s3s4;s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278119 0.000000 1.287629 1.288371 0.000000 3.265645 3.212815 2.536990 0.000000 3.757221 4.713353 3.586443 2.283215 0.000000 3.298990 4.177090 3.164065 1.555657 1.556539 0.000000 2.445178 2.403254 1.539430 1.566508 2.445108 2.423475 0.000000 2.859320 3.719916 2.585565 2.454255 1.560021 2.410981 1.558486 0.000000 4.674180 4.433260 3.857759 1.560804 2.449831 2.420940 2.496652 2.964676 0.000000 4.930981 5.289625 4.406299 2.460491 1.558371 2.417620 2.958713 2.530292 1.574941 0.000000 3.484334 2.982784 2.687482 1.101123 3.341954 2.286993 2.244867 3.437888 2.249739 3.455002 0.000000 4.320496 5.619500 4.411855 3.334935 1.101341 2.269641 3.432943 2.237809 3.446526 2.247650 4.350328 0.000000 2.641668 3.988097 2.907785 2.238521 2.236376 1.102995 2.712856 2.685048 3.434969 3.431353 2.707678 2.682114 0.000000 4.290954 5.081652 4.173482 2.224212 2.233433 1.103991 3.430371 3.424214 2.685417 2.678261 2.702684 2.694446 1.801665 0.000000 3.228873 2.443596 2.093622 2.224554 3.242673 3.393079 1.101059 2.259952 2.678738 3.337863 2.709371 4.246681 3.794790 4.308183 0.000000 3.711336 4.292736 3.319363 3.246989 2.233232 3.390881 2.217059 1.103410 3.344652 2.735322 4.239763 2.734459 3.774430 4.318836 2.436276 0.000000 2.338237 3.799018 2.561534 3.169102 2.207214 2.821730 2.190586 1.103614 3.965702 3.500638 4.020212 2.511948 2.657327 3.860206 2.985678 1.793157 0.000000 5.453852 5.147104 4.674099 2.194086 3.205220 2.862026 3.465062 3.982229 1.104336 2.227877 2.501479 4.080887 3.892016 2.700612 3.663618 4.418941 4.926112 0.000000 5.057188 4.391944 4.042766 2.227864 3.230888 3.391340 2.671103 3.326163 1.104808 2.249184 2.732014 4.240143 4.318609 3.773529 2.378906 3.427853 4.383911 1.779467 0.000000 5.425198 5.672320 4.834917 3.248935 2.221500 3.390159 3.323108 2.720224 2.244366 1.104876 4.252700 2.730916 4.317838 3.767025 3.433622 2.458885 3.727518 2.987457 2.430149 0.000000 5.783195 6.247932 5.354472 3.202600 2.208193 2.854414 3.975116 3.500696 2.225946 1.104735 4.075301 2.519704 3.884022 2.685460 4.404887 3.734330 4.361510 2.374148 2.992732 1.782094 0.000000 C7H11NO2 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 0 130.0804 AuxInfo=1/0/N:10,9,6,8,5,4,7,3,1,2/E:(9,10)/CRV:9.1,10.1/rA:21O1O1NCCCCCCCHHHHHHHHHHH/rB:;s1s2;;;s4s5;s3s4;s5s7;s4;s5s9;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.7354665 1.0167428 0.9148283 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= 3403 NPrTT= 17263 LenC2= 3315 LenP2D= 12224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.42D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -477.519408186377 -477.640151706067 -0.120743519690 -477.835165122186 -0.195013416119 -477.848672426690 -0.013507304505 -477.850931598263 -0.002259171572 -477.853381522621 -0.002449924359 -477.854743515615 -0.001361992994 -477.854758036455 -0.000014520840 -477.854867043953 -0.000109007499 -477.854867190140 -0.000000146186 -477.854866728642 0.000000461498 -477.854867317568 -0.000000588926 -477.854867352220 -0.000000034652 -477.854867352922 -0.000000000702 -477.854867353001 -0.000000000079 -477.854867353010 -0.000000000009 -477.854867353009 0.000000000001 -477.854867353 17 4.756144630385e+02 -2.244576003150e+03 7.264693330413e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29216729. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29216807. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.84D-15 1.52D-09 XBig12= 1.77D+02 9.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 1.68D+02 2.49D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 5.49D-01 1.54D-01. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 3.64D-04 2.31D-03. 34 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 1.85D-08 1.34D-05. 3 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 8.29D-13 1.11D-07. 1 vectors produced by pass 6 Test12= 4.84D-15 1.52D-09 XBig12= 2.85D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.740 -2.107 84.515 -0.590 -2.766 70.233 147.545 -14.477 195.800 0.933 -23.057 120.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT597.100S Sat Dec 9 01:25:01 2017 -18.80255 -18.80006 -14.20201 -9.96490 -9.92769 -9.91505 -9.91052 -9.90958 -9.90389 -9.90211 -1.10736 -0.95375 -0.81877 -0.72523 -0.67662 -0.64807 -0.61237 -0.53946 -0.51455 -0.49638 -0.48219 -0.46861 -0.45494 -0.43560 -0.42699 -0.40505 -0.36546 -0.34530 -0.33239 -0.32203 -0.31429 -0.31087 -0.30660 -0.28802 -0.28254 -0.26873 -0.24787 -0.23557 -0.12396 0.04183 0.06828 0.08570 0.08724 0.10353 0.10777 0.11111 0.11744 0.12281 0.14543 0.15486 0.16285 0.16486 0.17737 0.18121 0.19151 0.20425 0.20774 0.23689 0.24266 0.26578 0.27664 0.28025 0.28407 0.28601 0.30167 0.31715 0.33407 0.35756 0.39461 0.39772 0.40469 0.41304 0.42936 0.43821 0.45103 0.45352 0.46261 0.48515 0.49627 0.52728 0.53073 0.53547 0.58542 0.60020 0.63166 0.68409 0.73571 0.74747 0.76625 0.78610 0.83009 0.84902 0.92369 0.93131 0.99102 1.00362 1.00886 1.02544 1.05637 1.09310 1.11639 1.16842 1.17838 1.20183 1.21098 1.23416 1.30923 1.35688 1.44001 1.45523 1.63574 1.70535 22.43655 22.56511 22.58274 22.61210 22.64530 22.65503 22.66129 31.29479 41.46637 41.53694 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 O O N C C C C C C C H H H H H H H H H H H -0.210239 -0.207162 0.096914 -0.180639 -0.127805 -0.510613 -0.099998 -0.490277 -0.468579 -0.455612 0.273645 0.242720 0.260912 0.230098 0.271310 0.214399 0.266308 0.238561 0.216464 0.207229 0.232363 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.210239 -0.207162 0.096914 0.093006 0.114915 -0.019603 0.171312 -0.009570 -0.013554 -0.016019 0.00000 1.75799060e+00 9.53902147e-02 -3.10293968e-01 9.37402836e+01 -2.10700734e+00 8.45152684e+01 -5.90240391e-01 -2.76568227e+00 7.02332572e+01 -0.0004 -0.0002 0.0004 9.3171 18.0051 24.9585 46.0465 106.4525 190.7252 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 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 43.7040 106.3715 190.7092 239.3073 320.2111 370.5176 425.0532 445.5253 577.7781 612.4481 677.4962 750.5616 764.2630 788.0404 815.0438 845.2900 884.8898 915.0445 926.1798 929.5732 955.8646 962.2741 966.5224 1020.0000 1051.6424 1057.1759 1117.7889 1131.7108 1149.7115 1167.6820 1196.2757 1205.4326 1225.1852 1249.6242 1265.5170 1270.6896 1277.5188 1295.0493 1298.4227 1315.2175 1320.9013 1419.5200 1453.4541 1471.3436 1473.0270 1493.9548 3000.9548 3015.1764 3020.4690 3022.6229 3054.7278 3074.4615 3075.9527 3078.8624 3087.4098 3093.1552 3096.3607 8.1269 3.4768 5.0303 2.2805 3.5985 2.7595 3.4009 1.8198 3.9079 5.0499 5.2824 4.8907 3.2908 2.6020 1.9703 2.5542 2.4847 2.5548 1.7735 3.4723 2.1266 1.9019 1.7457 1.6888 1.5661 1.6673 1.0945 1.0976 1.6888 1.5034 2.0332 1.4766 2.5330 1.4949 1.4467 1.3801 1.4262 1.6617 1.5328 1.6137 1.5967 3.2485 1.1330 1.0997 1.0897 1.1083 1.0588 1.0621 1.0598 1.0604 1.1047 1.0912 1.0928 1.1004 1.0951 1.1001 1.1041 0.0091 0.0232 0.1078 0.0769 0.2174 0.2232 0.3620 0.2128 0.7686 1.1160 1.4285 1.6233 1.1325 0.9520 0.7712 1.0753 1.1463 1.2603 0.8963 1.7678 1.1448 1.0376 0.9608 1.0352 1.0205 1.0979 0.8057 0.8283 1.3152 1.2078 1.7143 1.2641 2.2402 1.3754 1.3651 1.3130 1.3714 1.6420 1.5225 1.6446 1.6414 3.8567 1.4102 1.4027 1.3931 1.4574 5.6180 5.6889 5.6966 5.7080 6.0736 6.0771 6.0920 6.1458 6.1502 6.2014 6.2368 0.1661 2.0295 4.2321 1.3968 0.7012 0.0926 2.6084 0.0555 3.1444 6.0002 1.6808 11.8760 1.7599 9.0525 2.5207 10.1971 3.0025 5.9003 2.9107 2.4456 5.8925 0.2524 0.5755 0.8140 0.8518 4.0555 0.3359 2.7438 7.2096 1.6453 56.1530 1.4536 22.3756 9.1394 21.5153 9.9944 7.2180 7.2292 10.6123 4.0838 30.2597 109.3824 17.2698 10.1967 7.1214 4.6922 31.7924 55.7610 36.0424 6.8186 2.1634 39.0833 23.7282 24.5596 23.3415 25.0508 15.9694 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.13 0.17 0.38 -0.15 -0.11 -0.42 0.00 0.04 0.00 0.02 -0.09 0.11 0.00 -0.02 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