Gaussian 09 GINC-KIMIK2073 CBGUSER 000208870 EM64L-G09RevD.01 12-Nov-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 142.09109999999998 0 1 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:28O1O1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s4;s7;s6;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25927.inp" -scrdir="/scratch/" chk=000208870.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 000208870 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 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 R25 R26 R27 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 3 8 5 6 8 12 7 13 14 10 15 16 9 17 18 19 20 11 21 22 23 24 25 26 27 28 1.2186 1.2173 1.5094 1.5405 1.5416 1.5469 1.1214 1.5337 1.1121 1.1075 1.5248 1.1088 1.1097 1.5356 1.107 1.1076 1.1134 1.1142 1.5267 1.1076 1.1085 1.0997 1.0948 1.0973 1.096 1.0962 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 1 1 2 5 5 5 6 6 8 4 4 4 7 7 13 4 4 4 10 10 15 5 5 5 9 9 17 3 3 3 4 4 19 7 7 7 11 11 21 6 6 6 23 23 24 9 9 9 26 26 27 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 11 11 11 11 11 11 2 8 8 6 8 12 8 12 12 7 13 14 13 14 14 10 15 16 15 16 16 9 17 18 17 18 18 4 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 125.1452 116.772 118.0797 110.3243 111.0639 108.7725 112.564 107.95 105.9601 112.3257 109.8742 109.7892 109.8771 109.4246 105.3115 113.2828 110.4536 108.6239 109.7093 109.3301 105.1066 111.2829 110.1358 110.1391 109.7152 109.4645 105.9626 112.3338 108.6045 108.5948 109.9929 109.6234 107.5625 111.6837 109.9531 109.7965 109.7351 109.7206 105.7815 111.7542 112.2109 110.8879 107.9009 106.5597 107.2466 111.6812 111.0887 111.7435 107.2666 107.4737 107.3487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 6 6 6 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 7 21 21 21 22 22 22 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 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 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 19 20 4 19 20 7 13 14 7 13 14 7 13 14 10 15 16 10 15 16 10 15 16 3 19 20 3 19 20 3 19 20 9 17 18 9 17 18 9 17 18 23 24 25 23 24 25 23 24 25 11 21 22 11 21 22 11 21 22 26 27 28 26 27 28 26 27 28 -109.6512 12.2397 128.9303 70.9538 -167.1552 -50.4646 160.8088 -76.5566 38.8145 -73.66 48.9746 164.3457 42.5792 165.2137 -79.4152 179.8748 56.347 -58.4377 55.1978 -68.3299 176.8853 -61.3923 175.0799 60.2951 -74.7454 164.1573 46.0828 49.5247 -71.5727 170.3529 167.2963 46.199 -71.8755 178.37 -59.7304 56.7857 55.7371 177.6367 -65.8472 -59.4285 62.4711 178.9871 -69.7394 51.6197 171.5269 54.1959 175.555 -64.5378 168.9695 -69.6713 50.2359 179.5043 57.4349 -58.5536 57.3609 -64.7085 179.303 -58.5193 179.4113 63.4228 60.3358 -179.9507 -60.0912 -177.4696 -57.7561 62.1034 -61.6501 58.0635 177.9229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4759 LenP2D= 16293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00188 0.00263 0.00297 0.00384 0.00413 0.00441 0.00597 0.03083 0.03272 0.03482 0.03510 0.03523 0.04592 0.04746 0.04805 0.04818 0.04867 0.04948 0.05127 0.05316 0.05499 0.05558 0.05608 0.05645 0.06121 0.08224 0.08375 0.08742 0.08802 0.09057 0.12052 0.12211 0.12431 0.12520 0.12700 0.15876 0.15934 0.15967 0.15997 0.16017 0.16123 0.18420 0.19491 0.21018 0.21918 0.22325 0.22955 0.24077 0.24962 0.25912 0.28315 0.28936 0.29304 0.29448 0.29862 0.30410 0.31354 0.31569 0.31893 0.32277 0.32486 0.32606 0.32725 0.32765 0.32813 0.32860 0.32927 0.33085 0.33933 0.33976 0.34089 0.34126 0.34148 0.34266 0.36364 0.63610 0.95899 RFO step: Lambda=-4.35074118D-08. 1 2 0.00079803 0.00000042 0.00000032 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A46 A47 A48 A49 A50 A51 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 2.43626 2.43631 2.87097 2.93419 2.93490 2.94149 2.10283 2.92120 2.09454 2.09635 2.91754 2.09315 2.09394 2.92227 2.09956 2.09341 2.07998 2.07975 2.91730 2.09639 2.09512 2.08671 2.09240 2.08797 2.09044 2.08893 2.09116 2.17147 2.05495 2.05610 1.94099 1.97250 1.88236 1.97253 1.88076 1.80510 2.01299 1.91528 1.87076 1.90562 1.89813 1.85422 2.00758 1.91197 1.86815 1.90864 1.90647 1.85463 1.96294 1.91480 1.91746 1.90395 1.89335 1.86884 1.94797 1.85341 1.85432 1.93719 1.93675 1.93097 1.96984 1.90737 1.90223 1.91267 1.91161 1.85665 1.94582 1.94491 1.92888 1.89487 1.86922 1.87716 1.93629 1.94507 1.93843 1.88081 1.87938 1.88114 -1.55279 0.56051 2.61705 1.55118 -2.61871 -0.56217 3.03608 -1.08658 0.91982 -1.00685 1.15368 -3.12310 0.97744 3.13797 -1.13881 -3.04575 1.07957 -0.92425 0.99719 -1.16068 3.11869 -0.98615 3.13917 1.13536 -1.10960 3.10978 0.95506 1.11418 -0.94962 -3.10434 -3.14025 1.07914 -1.07559 -2.99313 -0.87071 1.17928 1.12445 -3.03632 -0.98633 -0.89175 1.23066 -3.00253 -1.21337 0.90685 2.99302 0.94626 3.06648 -1.13054 2.96924 -1.19373 0.89244 -3.12311 1.02713 -0.99520 1.03150 -1.10145 -3.12378 -0.99856 -3.13151 1.12935 1.04667 -3.14067 -1.04296 -3.10655 -1.01070 1.08701 -1.07596 1.01989 3.11760 0.00002 0.00001 0.00007 0.00000 0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 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0.00000 0.00006 -0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00003 -0.00007 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00001 0.00008 0.00001 0.00000 0.00002 -0.00007 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00011 -0.00006 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00003 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00052 -0.00043 -0.00045 -0.00004 0.00005 0.00002 -0.00015 -0.00020 -0.00019 -0.00014 -0.00019 -0.00018 -0.00013 -0.00018 -0.00017 -0.00010 -0.00019 -0.00014 -0.00009 -0.00019 -0.00013 -0.00012 -0.00022 -0.00017 -0.00032 -0.00045 -0.00043 -0.00034 -0.00048 -0.00045 -0.00031 -0.00045 -0.00043 0.00007 0.00006 0.00005 0.00012 0.00011 0.00010 0.00012 0.00011 0.00011 -0.00004 0.00002 0.00002 0.00005 0.00011 0.00011 -0.00004 0.00002 0.00002 0.00005 0.00004 0.00005 0.00008 0.00006 0.00007 0.00006 0.00005 0.00006 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00020 -0.00002 0.00013 -0.00005 0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00006 -0.00002 0.00001 -0.00008 0.00007 -0.00005 0.00006 -0.00006 -0.00004 0.00003 0.00000 0.00009 -0.00002 0.00015 0.00000 -0.00003 0.00005 -0.00010 -0.00009 0.00010 -0.00003 0.00003 -0.00002 0.00007 -0.00016 0.00024 -0.00007 -0.00014 -0.00002 0.00010 -0.00011 0.00011 -0.00003 0.00003 0.00000 -0.00003 -0.00008 0.00005 -0.00001 -0.00002 0.00002 -0.00005 0.00000 -0.00001 0.00004 0.00007 -0.00003 -0.00004 -0.00005 -0.00021 -0.00014 -0.00037 -0.00039 -0.00032 -0.00055 0.00075 0.00067 0.00065 0.00083 0.00075 0.00073 0.00086 0.00078 0.00076 0.00047 0.00029 0.00041 0.00042 0.00024 0.00036 0.00034 0.00016 0.00028 -0.00063 -0.00068 -0.00060 -0.00060 -0.00065 -0.00056 -0.00058 -0.00063 -0.00055 -0.00011 -0.00009 -0.00029 -0.00002 0.00001 -0.00019 -0.00005 -0.00002 -0.00022 0.00032 0.00038 0.00036 0.00047 0.00053 0.00052 0.00034 0.00040 0.00038 0.00054 0.00050 0.00060 0.00053 0.00048 0.00058 0.00069 0.00064 0.00074 -0.00008 -0.00009 -0.00008 -0.00006 -0.00007 -0.00005 -0.00018 -0.00018 -0.00017 0.00000 -0.00002 0.00026 -0.00001 0.00018 -0.00009 -0.00002 0.00003 -0.00001 0.00001 0.00003 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00009 0.00005 -0.00013 -0.00006 0.00001 -0.00008 0.00010 -0.00004 0.00007 -0.00004 -0.00007 0.00006 -0.00003 0.00009 0.00000 0.00023 0.00002 -0.00004 0.00007 -0.00017 -0.00014 0.00011 -0.00005 0.00003 -0.00002 0.00007 -0.00015 0.00018 0.00004 -0.00020 0.00002 0.00010 -0.00015 0.00010 -0.00003 0.00004 0.00001 -0.00003 -0.00009 0.00009 0.00001 -0.00005 0.00004 -0.00010 0.00001 0.00000 0.00004 0.00008 -0.00003 -0.00004 -0.00006 -0.00073 -0.00057 -0.00082 -0.00043 -0.00027 -0.00052 0.00060 0.00047 0.00046 0.00069 0.00056 0.00055 0.00073 0.00060 0.00059 0.00037 0.00010 0.00027 0.00033 0.00006 0.00023 0.00021 -0.00006 0.00011 -0.00095 -0.00113 -0.00102 -0.00094 -0.00112 -0.00102 -0.00090 -0.00108 -0.00097 -0.00005 -0.00003 -0.00023 0.00010 0.00012 -0.00008 0.00008 0.00009 -0.00011 0.00028 0.00040 0.00038 0.00052 0.00064 0.00063 0.00030 0.00042 0.00040 0.00059 0.00054 0.00064 0.00060 0.00055 0.00065 0.00075 0.00070 0.00080 -0.00011 -0.00012 -0.00011 -0.00007 -0.00009 -0.00008 -0.00020 -0.00021 -0.00020 2.43626 2.43628 2.87123 2.93418 2.93509 2.94140 2.10281 2.92123 2.09453 2.09635 2.91757 2.09318 2.09395 2.92224 2.09959 2.09343 2.07998 2.07978 2.91729 2.09639 2.09515 2.08670 2.09238 2.08799 2.09044 2.08894 2.09117 2.17156 2.05500 2.05597 1.94093 1.97251 1.88228 1.97263 1.88072 1.80517 2.01296 1.91521 1.87082 1.90559 1.89822 1.85422 2.00781 1.91198 1.86812 1.90870 1.90630 1.85450 1.96305 1.91474 1.91748 1.90393 1.89342 1.86869 1.94815 1.85345 1.85412 1.93721 1.93685 1.93082 1.96994 1.90734 1.90227 1.91268 1.91157 1.85656 1.94592 1.94491 1.92883 1.89491 1.86912 1.87717 1.93629 1.94510 1.93851 1.88078 1.87934 1.88109 -1.55351 0.55994 2.61623 1.55075 -2.61898 -0.56270 3.03667 -1.08611 0.92028 -1.00616 1.15424 -3.12255 0.97817 3.13857 -1.13822 -3.04538 1.07967 -0.92398 0.99752 -1.16062 3.11892 -0.98593 3.13912 1.13547 -1.11055 3.10865 0.95403 1.11324 -0.95074 -3.10536 -3.14115 1.07806 -1.07656 -2.99318 -0.87075 1.17905 1.12455 -3.03620 -0.98641 -0.89168 1.23075 -3.00264 -1.21309 0.90725 2.99340 0.94678 3.06712 -1.12991 2.96954 -1.19331 0.89284 -3.12252 1.02767 -0.99456 1.03210 -1.10090 -3.12313 -0.99781 -3.13082 1.13015 1.04656 -3.14079 -1.04307 -3.10662 -1.01079 1.08693 -1.07615 1.01968 3.11740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.003741 0.000798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.373846e-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 R25 R26 R27 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 3 8 5 6 8 12 7 13 14 10 15 16 9 17 18 19 20 11 21 22 23 24 25 26 27 28 1.2892 1.2892 1.5193 1.5527 1.5531 1.5566 1.1128 1.5458 1.1084 1.1093 1.5439 1.1076 1.1081 1.5464 1.111 1.1078 1.1007 1.1006 1.5438 1.1094 1.1087 1.1042 1.1072 1.1049 1.1062 1.1054 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 A46 A47 A48 A49 A50 A51 1 1 2 5 5 5 6 6 8 4 4 4 7 7 13 4 4 4 10 10 15 5 5 5 9 9 17 3 3 3 4 4 19 7 7 7 11 11 21 6 6 6 23 23 24 9 9 9 26 26 27 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 11 11 11 11 11 11 2 8 8 6 8 12 8 12 12 7 13 14 13 14 14 10 15 16 15 16 16 9 17 18 17 18 18 4 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 124.416 117.7398 117.8057 111.2105 113.0161 107.8512 113.0177 107.7595 103.4244 115.3361 109.7375 107.1868 109.1838 108.7549 106.239 115.0259 109.5476 107.0373 109.3567 109.2328 106.2628 112.4679 109.7097 109.8623 109.0885 108.4808 107.0764 111.6103 106.1924 106.2448 110.9926 110.9675 110.6364 112.8636 109.2843 108.99 109.5881 109.527 106.3783 111.4875 111.4349 110.5164 108.5679 107.0984 107.5533 110.9413 111.444 111.0636 107.7626 107.6806 107.7816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 2 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 6 6 6 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 7 7 7 21 21 21 22 22 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 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 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 19 20 4 19 20 7 13 14 7 13 14 7 13 14 10 15 16 10 15 16 10 15 16 3 19 20 3 19 20 3 19 20 9 17 18 9 17 18 9 17 18 23 24 25 23 24 25 23 24 25 11 21 22 11 21 22 11 21 22 26 27 28 26 27 28 26 27 -88.9682 32.1149 149.9459 88.8758 -150.0411 -32.21 173.9544 -62.2563 52.702 -57.688 66.1012 -178.9404 56.0033 179.7925 -65.2491 -174.5087 61.8548 -52.9555 57.1347 -66.5019 178.6878 -56.502 179.8614 65.0511 -63.5756 178.1773 54.7207 63.838 -54.409 -177.8656 -179.9229 61.8301 -61.6265 -171.4937 -49.8882 67.5677 64.4262 -173.9682 -56.5123 -51.0938 70.5118 -172.0323 -69.5209 51.9585 171.4872 54.2168 175.6961 -64.7751 170.1249 -68.3957 51.1331 -178.941 58.8501 -57.0207 59.1004 -63.1085 -178.9793 -57.2134 -179.4224 64.7069 59.9696 -179.9472 -59.7571 -177.9922 -57.909 62.2811 -61.6478 58.4355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:28O1O1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s4;s7;s6;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162088 0.000000 1.218627 1.217268 0.000000 3.358611 3.054143 2.538844 0.000000 4.256067 3.091485 3.179727 1.540467 0.000000 3.366270 3.532693 2.958159 1.541642 2.529710 0.000000 5.242335 3.954688 4.090136 2.553497 1.533722 3.878762 0.000000 2.328180 2.343012 1.509401 1.546902 2.545359 2.568991 3.181450 0.000000 6.358383 4.692312 5.155421 3.913672 2.533796 5.044593 1.535603 4.531499 0.000000 3.323382 4.331907 3.414982 2.561219 3.908202 1.524765 5.089940 3.035550 6.401759 0.000000 7.501645 5.878157 6.297807 5.087321 3.894355 6.362168 2.534014 5.535722 1.526677 7.617123 0.000000 4.172441 4.079271 3.456542 1.121364 2.177684 2.167872 2.663043 2.145764 4.134953 2.805105 5.086170 0.000000 3.916512 2.321203 2.793847 2.185056 1.112060 2.915945 2.179173 2.705318 2.748303 4.299325 4.178767 3.092537 0.000000 5.009009 3.913997 4.035545 2.180563 1.107515 2.614397 2.169954 3.489220 2.768909 4.089964 4.183760 2.643534 1.764576 0.000000 3.067043 3.034554 2.708660 2.191045 2.752236 1.108770 4.250183 2.896157 5.208306 2.166700 6.632572 3.098357 2.708972 2.814508 0.000000 4.463586 4.426928 4.002829 2.168161 2.740917 1.109745 4.033250 3.513510 5.053259 2.162556 6.374890 2.481339 3.299552 2.373324 1.761322 0.000000 5.846262 4.855447 4.783189 2.804926 2.178683 4.084233 1.106988 3.623514 2.174949 5.152714 2.760462 2.458002 3.098927 2.525924 4.691465 4.069731 0.000000 4.919903 3.687713 3.773564 2.782049 2.179184 4.270373 1.107599 2.836140 2.172179 5.297262 2.765970 2.897508 2.558075 3.091613 4.625505 4.664571 1.768213 0.000000 2.424543 3.227784 2.142490 2.193240 3.494524 2.919896 4.041762 1.113400 5.483989 2.810767 6.378495 2.386392 3.784830 4.343046 3.426361 3.879337 4.261077 3.643685 0.000000 3.093258 2.601312 2.142933 2.189040 2.683162 3.519546 2.767906 1.114163 4.052308 4.100434 4.834277 2.555403 2.825180 3.759996 3.837544 4.338576 3.274224 2.080508 1.797125 0.000000 6.877015 5.254755 5.714215 4.210339 2.761677 5.087565 2.178468 5.121855 1.107615 6.517746 2.167842 4.410664 3.054720 2.534076 5.233722 4.866114 2.544270 3.091827 6.064523 4.834511 0.000000 6.112944 4.207464 4.904520 4.196970 2.768511 5.243487 2.177120 4.598325 1.108495 6.635502 2.168315 4.667836 2.516880 3.107594 5.183535 5.379576 3.092926 2.530345 5.645480 4.117529 1.767318 0.000000 2.480365 3.948303 2.893119 2.916702 4.304138 2.185688 5.445996 2.807326 6.778689 1.099720 7.969886 3.312436 4.501713 4.699828 2.490842 3.086760 5.642586 5.452108 2.415142 3.897102 7.037436 6.888237 0.000000 4.005792 5.027490 4.034588 2.782561 4.223189 2.187619 5.159622 3.277775 6.569715 1.094837 7.639613 2.575684 4.826274 4.424403 3.094273 2.589206 5.005360 5.332826 2.813719 4.212212 6.710098 6.957884 1.774320 0.000000 4.021064 5.089497 4.260186 3.507919 4.697142 2.173012 5.976429 4.083064 7.198630 1.097278 8.476614 3.758230 5.033355 4.679353 2.542470 2.447001 6.023767 6.285307 3.879282 5.163397 7.189249 7.414187 1.761039 1.764949 0.000000 7.328270 5.743852 6.144357 5.252916 4.230724 6.652462 2.807072 5.395859 2.183613 7.804972 1.095963 5.260277 4.425097 4.760384 6.920985 6.831854 3.124318 2.585336 6.186636 4.528323 3.092135 2.536265 8.023819 7.806280 8.743205 0.000000 8.339537 6.568414 7.122962 6.018014 4.703902 7.206093 3.491988 6.491889 2.176436 8.532518 1.096248 6.089742 4.848642 4.864030 7.380171 7.160585 3.771322 3.774452 7.386822 5.806188 2.502573 2.504723 8.897869 8.614553 9.346012 1.765253 0.000000 7.974781 6.549112 6.806369 5.261225 4.225234 6.528602 2.806007 5.845573 2.184239 7.702676 1.095769 5.030066 4.751570 4.407324 6.957797 6.434050 2.578600 3.133876 6.567709 5.185624 2.539762 3.093242 8.149698 7.583098 8.551241 1.767213 1.766027 0.000000 1.7135626 0.5301061 0.4463616 -9.89962 -9.89229 -9.89037 -9.88972 -9.88012 -9.87767 -1.17397 -1.00410 -0.77954 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1.100558 4.252535 4.124849 4.943342 2.459463 3.222165 3.820514 3.890287 4.344234 2.871299 2.255461 1.810131 0.000000 6.699805 5.309119 5.654358 4.211618 2.803079 5.159306 2.180629 5.154231 1.109361 6.556481 2.182251 4.315993 3.207411 2.506911 5.428839 4.867241 2.526854 3.086404 6.130197 4.932316 0.000000 5.941376 4.198707 4.882788 4.283049 2.783694 5.254818 2.176311 4.839304 1.108691 6.720824 2.180962 4.758291 2.607588 3.008428 5.208052 5.243027 3.091556 2.522249 5.925912 4.593452 1.775813 0.000000 2.845234 4.580215 3.314313 2.968563 4.395542 2.202708 5.544863 2.904221 6.913076 1.104242 8.116926 3.301747 4.591154 4.801899 2.500742 3.101642 5.658768 5.615494 2.285119 3.929781 7.127474 7.070179 0.000000 4.318529 5.517515 4.362612 2.836174 4.256365 2.204326 5.314106 3.383880 6.646370 1.107250 7.813763 2.586705 4.822745 4.363421 3.108818 2.591381 5.133151 5.660115 2.892379 4.209229 6.644497 7.036280 1.795555 0.000000 4.164470 5.752980 4.607305 3.553900 4.743238 2.190925 6.105400 4.169887 7.280166 1.104904 8.630144 3.780956 4.966986 4.744019 2.554063 2.465552 6.200818 6.463337 3.811393 5.198930 7.232673 7.432162 1.776965 1.784588 0.000000 7.001571 4.956294 5.744120 5.388396 4.272040 6.762577 2.841782 5.459167 2.197191 7.999566 1.106211 5.543771 4.454055 4.761570 6.926731 6.939631 3.178584 2.596468 6.451300 4.712629 3.107896 2.543367 8.193532 8.082933 8.912260 0.000000 8.109970 6.193716 6.915792 6.118268 4.767951 7.316340 3.537955 6.583985 2.202935 8.673494 1.105412 6.221525 4.965018 4.863361 7.494737 7.226342 3.822048 3.800255 7.604838 6.006893 2.527832 2.529875 9.060176 8.745016 9.468962 1.786544 0.000000 7.656935 5.929122 6.413594 5.328905 4.284170 6.687209 2.842160 5.737403 2.199029 7.859066 1.106595 5.163087 4.832580 4.460977 7.095105 6.658781 2.623245 3.145585 6.635553 5.039377 2.550792 3.108270 8.240467 7.739240 8.744385 1.786566 1.787070 0.000000 1.5478630 0.5537207 0.4448342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4755 LenP2D= 16239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.067503968165 -519.221174120852 -0.153670152686 -519.461940848072 -0.240766727220 -519.473524998496 -0.011584150425 -519.470783182496 0.002741816000 -519.474493327338 -0.003710144842 -519.479839214558 -0.005345887220 -519.479844230853 -0.000005016295 -519.479855244533 -0.000011013679 -519.479855238602 0.000000005931 -519.479855286516 -0.000000047914 -519.479855311937 -0.000000025421 -519.479855434175 -0.000000122238 -519.479855436350 -0.000000002175 -519.479855436375 -0.000000000025 -519.479855436391 -0.000000000015 -519.479855436 16 5.175852545559e+02 -2.533878888736e+03 8.355040455694e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.15182387e-01 -1.00647578e+00 8.00904320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.096929908 0.012918138 0.004691062 -0.060660635 0.037679873 -0.067526498 -0.027966388 -0.039496077 0.058342827 -0.002694279 -0.003913283 -0.006795309 -0.001934276 0.000699352 -0.001634100 0.000246429 -0.004112782 -0.002322525 -0.000758622 0.000095608 -0.005695881 -0.007866568 -0.010024170 0.026434797 -0.000566365 0.001514518 -0.000198680 0.010352461 0.000798113 -0.001584041 -0.006205296 0.001141732 -0.002344856 0.001563420 0.004740104 -0.004216642 -0.000364889 -0.002041547 0.002929347 0.000222091 -0.002099200 0.001906448 -0.000847770 0.001525556 0.000234513 -0.001489151 0.001484160 0.001517350 -0.000300855 -0.002088368 0.000556595 -0.001506056 0.001887161 0.000194602 -0.001144352 0.004660407 -0.009113388 0.005607769 -0.000185775 -0.005861543 0.000847395 -0.001427104 0.000249810 0.001051179 0.000336821 0.000542910 0.001163641 0.002487087 0.001023280 -0.002435982 -0.003879490 0.006607763 0.003348188 -0.003437249 -0.002669919 0.001625821 0.005523594 0.003632123 -0.005828742 0.000911520 -0.002952822 -0.000388076 -0.005698701 0.004052780 0.096929908 0.017809415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.497030310286 -519.497055165699 -0.000024855413 -519.497055006130 0.000000159569 -519.497055153140 -0.000000147010 -519.497055230935 -0.000000077794 -519.497055241909 -0.000000010974 -519.497055242696 -0.000000000787 -519.497055242710 -0.000000000015 -519.497055242705 0.000000000005 -519.497055243 9 5.169345135267e+02 -2.517259831330e+03 8.277231146800e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803387 -18.803375 -14.205778 -9.959823 -9.929169 -9.901834 -9.898728 -9.892536 -9.891576 -9.887890 -9.881210 -1.109874 -0.955773 -0.775668 -0.720065 -0.701703 -0.664467 -0.614402 -0.571087 -0.553050 -0.517233 -0.510967 -0.484918 -0.456553 -0.453086 -0.422298 -0.418186 -0.404849 -0.382863 -0.374826 -0.361789 -0.359582 -0.341928 -0.330017 -0.318764 -0.302900 -0.300027 -0.296714 -0.286452 -0.280163 -0.273154 -0.270213 -0.249888 -0.238812 -0.127598 0.049724 0.071311 0.083752 0.087487 0.096501 0.101682 0.107654 0.115515 0.123728 0.133512 0.137511 0.144855 0.155392 0.163724 0.169980 0.174902 0.180557 0.184931 0.186038 0.190728 0.206074 0.207180 0.215424 0.229401 0.230580 0.242077 0.246602 0.257534 0.271376 0.282194 0.293442 0.309809 0.314138 0.319274 0.325568 0.331466 0.354012 0.362503 0.372282 0.383821 0.404168 0.420526 0.443628 0.473827 0.482368 0.485819 0.490433 0.509053 0.515874 0.529434 0.550612 0.564681 0.610523 0.638386 0.697342 0.716948 0.750452 0.759715 0.771426 0.799587 0.817179 0.857996 0.891634 0.933021 0.945734 0.978048 1.006033 1.006356 1.031209 1.053225 1.072268 1.082209 1.084271 1.101932 1.118230 1.122810 1.137751 1.166022 1.180376 1.192400 1.214220 1.253525 1.308359 1.353037 1.392985 1.478558 1.643396 1.691164 22.451025 22.542464 22.582220 22.611084 22.637821 22.658096 22.668201 22.682681 31.240971 41.447802 41.527671 29.116330 29.117450 22.048350 15.955754 15.958974 15.958139 15.957484 15.958059 15.958737 15.957318 15.957668 2.511095 2.834822 1.503431 1.485454 1.516560 1.398538 1.527094 1.820264 1.418434 1.277948 1.850106 1.540884 1.988251 1.721697 1.147159 1.498481 1.066456 1.086917 1.017421 1.095065 1.157959 1.125457 1.261051 1.154727 1.146814 1.202062 1.134858 1.215350 1.097873 1.494019 2.348703 2.324543 2.553501 2.778783 2.467229 1.341847 1.218778 1.090095 1.227772 1.126705 1.201312 1.216349 1.213358 1.180011 1.546626 0.934287 1.224119 1.272262 1.208583 1.083828 1.467066 1.143500 1.335274 1.247740 1.381485 1.331554 1.648406 1.470078 1.592303 1.549443 1.918019 1.852985 1.322900 1.445233 1.365170 1.521036 1.549026 1.742799 1.872109 1.677292 1.451559 1.901798 2.015398 1.985072 2.077526 2.363031 1.661390 2.284808 2.068822 2.463003 2.137144 2.419146 2.273686 2.201583 1.695387 2.048334 2.411183 2.154863 1.830838 2.225279 2.465705 2.322329 2.291184 2.450576 2.565895 2.988117 3.053970 3.033092 3.118390 3.054560 2.763166 2.891141 3.068088 2.867193 2.681075 2.601872 2.582277 2.672585 2.874779 2.703465 2.695088 2.648633 2.566387 2.614394 2.648901 2.936873 2.754399 2.973335 3.060122 3.154946 4.476802 5.254747 57.418227 57.411605 57.405848 57.405985 57.395672 57.383729 57.376958 57.373926 80.074538 105.850804 105.840807 5.169345135267D+02 PT1708.800S 2017-11-12T22:57:13.000+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 26 27 28 O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.186452 -0.186883 0.152666 -0.033837 -0.422353 -0.411991 -0.370244 -0.442760 -0.354730 -0.725731 -0.711403 0.210057 0.239346 0.203167 0.218733 0.213331 0.192088 0.189065 0.254957 0.237691 0.196380 0.207370 0.251482 0.208231 0.223546 0.214127 0.221521 0.212625 0.00000 -9.90183 -9.89873 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13277 0.85883 0.99152 0.92959 0.91664 1.23059 1.13770 0.21209 0.41941 0.37678 1.13277 0.85883 0.99147 0.92976 1.06929 1.06412 1.15168 0.29693 0.32632 0.38448 1.15976 0.83056 0.91339 0.58009 0.93528 0.97509 0.97765 0.04597 0.20487 0.23494 1.17437 0.81409 0.72617 0.57528 0.87798 0.83778 0.88496 0.02091 0.04537 0.08644 1.17429 0.81418 0.72186 0.64087 0.85383 0.91977 0.88450 0.05115 0.19553 0.14833 1.17429 0.81424 0.72256 0.62672 0.85927 0.91153 0.88568 0.05480 0.18148 0.14759 1.17430 0.81423 0.72352 0.61974 0.85928 0.91843 0.87836 0.04036 0.19165 0.14571 1.17437 0.81407 0.74289 0.66805 0.97524 0.81622 0.83375 0.21136 0.06670 0.12119 1.17431 0.81427 0.72401 0.61378 0.85247 0.91220 0.88540 0.05054 0.18173 0.15083 1.17424 0.81436 0.72287 0.69575 0.88241 0.92261 0.90227 0.16270 0.23451 0.20736 1.17426 0.81436 0.72473 0.68584 0.88682 0.91227 0.90096 0.17398 0.22226 0.20188 0.51221 0.27997 0.51149 0.26568 0.51285 0.29326 0.51183 0.26376 0.51378 0.28320 0.51354 0.30563 0.51449 0.26673 0.51065 0.23722 0.51089 0.23523 0.51423 0.29394 0.51358 0.28181 0.51138 0.24954 0.51075 0.28480 0.51032 0.26624 0.51058 0.27503 0.51124 0.27096 0.51106 0.28172 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 26 27 28 O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.205922 -0.205657 0.142402 -0.043348 -0.404311 -0.378156 -0.365568 -0.423837 -0.359551 -0.719085 -0.697373 0.207815 0.222828 0.193897 0.224403 0.203016 0.180835 0.218786 0.252130 0.253881 0.191826 0.204611 0.239088 0.204446 0.223440 0.214391 0.217796 0.207217 0.00000 -4.26471937e-01 -1.29014156e+00 7.91638057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0840 -3.2792 2.0121 3.9971 -73.5459 -74.8970 -67.0503 -3.9242 3.1453 3.3001 -1.7148 -3.0659 4.7808 -3.9242 3.1453 3.3001 3.0451 -3.2440 0.7332 -0.0609 -6.8280 1.9672 8.3272 5.0749 5.7807 5.9373 -2536.0911 -786.3231 -230.8517 5.1182 28.2995 23.6981 16.8174 4.2234 -4.6746 -552.2373 -448.8187 -162.1231 12.0665 5.6339 12.0225 0 -519.4970552 2.967E-9 1.838E-5 -1.2749313,-2.2794588,3.5543901,-2.9175211,2.3384755,2.4535239 C01 [X(C8H17N1O2)] -0.4264719 -1.2901416 0.7916381 @ 0.000020056 0.000006719 0.000013239 -0.000022649 0.000002493 0.000032338 0.000011283 0.000050477 -0.000057742 -0.000021687 0.000041865 0.000036587 0.000007943 -0.000012988 0.000016382 0.000026139 0.000010437 -0.000007114 -0.000004713 0.000009634 -0.000039220 -0.000033064 -0.000068629 0.000012072 0.000001033 0.000010621 0.000036560 -0.000003817 -0.000014684 -0.000003950 0.000010322 -0.000010846 -0.000003897 -0.000000709 -0.000008075 -0.000020052 -0.000002663 0.000004853 0.000006535 0.000000205 0.000002981 -0.000010702 -0.000003277 0.000000151 -0.000022251 0.000007923 0.000003687 -0.000013701 0.000004872 -0.000008961 0.000007200 -0.000002613 -0.000008435 0.000021315 -0.000012768 -0.000009363 0.000018382 0.000012377 0.000009261 0.000008086 0.000000737 0.000003169 -0.000003594 -0.000005492 0.000003601 -0.000001915 0.000011399 -0.000012750 -0.000016279 0.000004182 -0.000005660 -0.000022555 0.000012442 0.000013267 -0.000022423 -0.000001895 -0.000005348 0.000016209 -0.000009840 0.000000123 0.000012224 -0.000005723 -0.000007601 0.000008263 142.09109999999998 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:28O1O1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s4;s7;s6;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000208870 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:28O1O1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s4;s7;s6;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26664.inp" -scrdir="/scratch/" chk=000208870-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 000208870 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000161 0.000032 0.047081 0.013643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.290577e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.1051798800 144 332 144 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:28O1O1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s4;s7;s6;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281017 0.000000 1.289214 1.289238 0.000000 3.253745 3.253793 2.544193 0.000000 4.026977 3.220948 3.107503 1.552708 0.000000 3.223920 4.030278 3.110417 1.553084 2.562792 0.000000 4.930489 3.520466 3.760408 2.618158 1.545835 3.972207 0.000000 2.406974 2.407821 1.519252 1.556569 2.593024 2.593362 3.135753 0.000000 6.131459 4.489795 4.995688 3.978100 2.570616 5.118666 1.546397 4.613696 0.000000 3.512178 4.922279 3.751210 2.612347 3.968049 1.543895 5.219063 3.123720 6.502576 0.000000 7.225839 5.354572 5.998638 5.189175 3.952012 6.485892 2.574814 5.569755 1.543767 7.776567 0.000000 4.160263 4.159921 3.444145 1.112770 2.169900 2.169015 2.819346 2.113154 4.204245 2.814931 5.256931 0.000000 3.644075 2.699542 2.822540 2.191304 1.108383 2.823672 2.178106 2.891242 2.846327 4.294714 4.263434 3.092698 0.000000 4.861903 4.267771 4.094658 2.158581 1.109338 2.706512 2.173237 3.522427 2.734499 4.141020 4.197341 2.498142 1.773930 0.000000 2.705797 3.647585 2.826702 2.188636 2.817251 1.107647 4.294586 2.891752 5.305436 2.178099 6.726781 3.089755 2.624999 3.059495 0.000000 4.270463 4.864203 4.096224 2.155996 2.705765 1.108065 4.139290 3.520194 5.064864 2.176805 6.491978 2.492811 3.067925 2.377869 1.772599 0.000000 5.491823 4.305321 4.339874 2.802526 2.186885 4.223179 1.111039 3.356028 2.179333 5.272661 2.808867 2.548402 3.096400 2.578767 4.789836 4.328695 0.000000 4.558141 2.835791 3.292231 2.937666 2.186422 4.369665 1.107785 2.872806 2.169003 5.505964 2.783080 3.267340 2.491098 3.090311 4.567450 4.776733 1.784497 0.000000 2.502585 3.224838 2.110036 2.204985 3.546444 2.816680 4.137833 1.100678 5.649757 2.752854 6.566598 2.461307 3.889850 4.347252 3.221767 3.816574 4.180423 3.898104 0.000000 3.224410 2.505116 2.110645 2.204578 2.818283 3.546417 2.768315 1.100558 4.252535 4.124849 4.943343 2.459464 3.222166 3.820515 3.890288 4.344234 2.871299 2.255461 1.810130 0.000000 6.699804 5.309118 5.654357 4.211617 2.803078 5.159306 2.180629 5.154230 1.109361 6.556480 2.182251 4.315992 3.207410 2.506910 5.428839 4.867241 2.526854 3.086403 6.130196 4.932316 0.000000 5.941376 4.198707 4.882788 4.283050 2.783694 5.254818 2.176311 4.839304 1.108691 6.720824 2.180961 4.758291 2.607588 3.008428 5.208053 5.243027 3.091556 2.522249 5.925912 4.593453 1.775812 0.000000 2.845234 4.580214 3.314313 2.968563 4.395542 2.202707 5.544863 2.904220 6.913076 1.104242 8.116926 3.301747 4.591154 4.801899 2.500742 3.101642 5.658767 5.615494 2.285118 3.929780 7.127474 7.070179 0.000000 4.318529 5.517514 4.362612 2.836174 4.256365 2.204326 5.314106 3.383880 6.646370 1.107250 7.813763 2.586706 4.822745 4.363421 3.108818 2.591381 5.133151 5.660115 2.892379 4.209229 6.644497 7.036281 1.795555 0.000000 4.164471 5.752980 4.607305 3.553900 4.743238 2.190925 6.105401 4.169888 7.280167 1.104904 8.630145 3.780956 4.966986 4.744019 2.554063 2.465552 6.200818 6.463336 3.811393 5.198930 7.232673 7.432163 1.776965 1.784589 0.000000 7.001571 4.956294 5.744120 5.388396 4.272040 6.762577 2.841782 5.459167 2.197191 7.999565 1.106212 5.543771 4.454056 4.761570 6.926732 6.939630 3.178584 2.596468 6.451301 4.712629 3.107895 2.543367 8.193532 8.082933 8.912261 0.000000 8.109969 6.193716 6.915792 6.118268 4.767951 7.316341 3.537956 6.583985 2.202935 8.673494 1.105412 6.221525 4.965019 4.863361 7.494738 7.226342 3.822049 3.800255 7.604838 6.006894 2.527832 2.529875 9.060176 8.745017 9.468963 1.786544 0.000000 7.656935 5.929121 6.413594 5.328905 4.284170 6.687209 2.842160 5.737403 2.199028 7.859066 1.106594 5.163087 4.832580 4.460977 7.095105 6.658781 2.623245 3.145585 6.635553 5.039378 2.550791 3.108269 8.240467 7.739241 8.744385 1.786565 1.787070 0.000000 C8H17NO2 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 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,10,9,6,7,5,8,4,3,1,2/E:(10,11)/CRV:10.1,11.1/rA:28O1O1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s4;s7;s6;s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5478633 0.5537207 0.4448342 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= 5050 NPrTT= 25035 LenC2= 4755 LenP2D= 16239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.074000048649 -519.231451154387 -0.157451105739 -519.457318906494 -0.225867752107 -519.486868728417 -0.029549821923 -519.493844326317 -0.006975597900 -519.494895536167 -0.001051209850 -519.496723391790 -0.001827855623 -519.496739740992 -0.000016349202 -519.497063075189 -0.000323334197 -519.497063185347 -0.000000110157 -519.497062940074 0.000000245273 -519.497063249336 -0.000000309263 -519.497063351942 -0.000000102606 -519.497063355650 -0.000000003708 -519.497063355774 -0.000000000125 -519.497063355780 -0.000000000006 -519.497063356 16 5.169345275439e+02 -2.517259929657e+03 8.277231588769e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 402653184 MDV= 348068379 LenX= 348068379 LenY= 348047202 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034432. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.06D-15 1.15D-09 XBig12= 2.08D+02 1.04D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 5.65D+02 7.86D+00. 84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 4.13D-01 1.20D-01. 84 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 7.37D-05 9.00D-04. 35 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 5.70D-09 6.22D-06. 4 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 1.19D-13 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 375 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.832 -6.211 94.991 -0.879 -1.503 83.473 227.447 -20.584 161.898 -4.549 -8.742 140.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT938.100S 2017-11-12T23:01:14.000+01:00 -18.80339 -18.80337 -14.20578 -9.95982 -9.92917 -9.90183 -9.89873 -9.89254 -9.89158 -9.88789 -9.88121 -1.10987 -0.95577 -0.77567 -0.72007 -0.70170 -0.66447 -0.61440 -0.57109 -0.55305 -0.51723 -0.51097 -0.48492 -0.45655 -0.45309 -0.42230 -0.41818 -0.40485 -0.38286 -0.37483 -0.36179 -0.35958 -0.34193 -0.33002 -0.31876 -0.30290 -0.30003 -0.29671 -0.28645 -0.28016 -0.27315 -0.27021 -0.24989 -0.23881 -0.12760 0.04972 0.07131 0.08375 0.08749 0.09650 0.10168 0.10765 0.11552 0.12373 0.13351 0.13751 0.14485 0.15539 0.16372 0.16998 0.17490 0.18056 0.18493 0.18604 0.19073 0.20607 0.20718 0.21542 0.22940 0.23058 0.24208 0.24660 0.25753 0.27138 0.28219 0.29344 0.30981 0.31414 0.31928 0.32557 0.33147 0.35401 0.36250 0.37228 0.38382 0.40417 0.42053 0.44363 0.47383 0.48237 0.48582 0.49043 0.50905 0.51588 0.52943 0.55061 0.56469 0.61052 0.63839 0.69734 0.71695 0.75045 0.75972 0.77143 0.79959 0.81718 0.85800 0.89163 0.93302 0.94573 0.97805 1.00603 1.00635 1.03121 1.05322 1.07227 1.08221 1.08427 1.10193 1.11823 1.12281 1.13775 1.16602 1.18038 1.19240 1.21422 1.25353 1.30836 1.35304 1.39298 1.47856 1.64339 1.69116 22.45102 22.54246 22.58222 22.61108 22.63782 22.65810 22.66820 22.68268 31.24097 41.44780 41.52767 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 26 27 28 O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.205921 -0.205652 0.142389 -0.043328 -0.404295 -0.378178 -0.365608 -0.423814 -0.359516 -0.719088 -0.697397 0.207803 0.222827 0.193894 0.224409 0.203017 0.180845 0.218792 0.252109 0.253897 0.191823 0.204603 0.239080 0.204445 0.223443 0.214396 0.217801 0.207224 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.205921 -0.205652 0.142389 0.164475 0.012425 0.049248 0.034029 0.082192 0.036910 -0.052119 -0.057975 0.00000 -3.99463820e-01 -1.30595533e+00 7.79727144e-01 1.25832330e+02 -6.21121053e+00 9.49910547e+01 -8.79066090e-01 -1.50322663e+00 8.34726390e+01 -17.2506 0.0005 0.0007 0.0009 2.5808 5.0128 25.2720 40.9942 49.9912 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 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|A|A|A|A|A|A|A|A|A 24.5157 40.8513 49.7571 76.1987 101.5590 116.8783 145.7445 172.4671 228.3062 236.0925 243.9284 264.0276 303.2868 428.9603 445.9992 468.5445 497.1461 573.7620 697.4596 727.8338 766.2592 785.2563 810.2224 849.6250 894.1368 898.6955 921.7149 980.2199 1007.1861 1036.0783 1054.9311 1081.3849 1087.7361 1111.5965 1120.2686 1157.8705 1198.2067 1208.1161 1223.0392 1243.1307 1262.6311 1273.1059 1286.2608 1295.9966 1316.2597 1337.3785 1342.5367 1348.1339 1356.6764 1387.4285 1393.2400 1415.7482 1452.1757 1464.5982 1465.9227 1472.3252 1476.9704 1477.2033 1479.6525 1486.5075 1497.8950 2950.3226 2953.8860 2965.9763 2972.0846 2972.5151 2976.2572 2982.6636 3002.9087 3018.9293 3032.1724 3043.0295 3056.3573 3069.1300 3070.4112 3073.2365 3082.6897 3128.8969 9.7518 2.0013 2.7485 3.2311 2.9646 2.6352 2.0494 2.9894 1.8450 1.3761 1.3571 2.8049 3.3432 2.8971 3.0909 2.3030 2.4481 6.7632 2.9477 1.1127 1.1764 2.8581 1.8812 2.5463 1.8151 2.2876 1.2869 1.5497 2.6685 1.5419 2.6282 2.5752 1.9974 1.7655 1.5642 3.0307 1.4126 1.8484 1.7900 1.3694 1.3247 1.3912 1.2257 1.0850 1.4065 1.4239 1.5768 1.3521 1.5505 1.2162 1.2530 3.4037 1.0781 1.0873 1.1151 1.0725 1.0552 1.0459 1.0699 1.0798 1.0492 1.0800 1.0629 1.0599 1.0504 1.0462 1.0373 1.0608 1.0945 1.1016 1.1008 1.1029 1.0571 1.1006 1.0988 1.0995 1.1000 1.1083 0.0035 0.0020 0.0040 0.0111 0.0180 0.0212 0.0256 0.0524 0.0567 0.0452 0.0476 0.1152 0.1812 0.3141 0.3622 0.2979 0.3565 1.3118 0.8448 0.3473 0.4070 1.0384 0.7276 1.0830 0.8550 1.0886 0.6442 0.8773 1.5949 0.9752 1.7233 1.7743 1.3924 1.2853 1.1566 2.3939 1.1949 1.5895 1.5775 1.2468 1.2443 1.3286 1.1948 1.0737 1.4357 1.5005 1.6745 1.4478 1.6814 1.3793 1.4330 4.0195 1.3395 1.3742 1.4119 1.3698 1.3562 1.3447 1.3802 1.4057 1.3869 5.5388 5.4644 5.4933 5.4666 5.4465 5.4136 5.5600 5.8151 5.9154 5.9631 6.0170 5.8181 6.1084 6.1031 6.1182 6.1587 6.3930 1.3735 0.1555 0.6068 0.7681 0.1964 0.9545 1.4367 2.3675 0.5591 0.5181 0.3495 1.5397 0.1040 0.4443 0.6741 0.8542 0.4618 10.0823 14.1073 4.4385 8.4012 5.2877 1.7181 5.6153 5.7437 1.2416 4.9235 6.2207 2.5515 0.7940 4.8339 0.4237 19.9959 6.8675 2.0830 5.8394 30.3684 40.2168 28.7079 7.3629 7.9129 6.1295 1.2221 2.1446 6.7277 2.6580 6.0191 2.1974 1.4899 11.5687 39.0488 105.6397 24.8351 3.0982 1.4588 6.6958 10.5638 5.8831 18.1146 18.9865 13.8186 5.7697 18.6517 15.5303 67.6130 15.4461 35.7939 49.5187 6.1544 1.0061 2.0121 55.8599 14.6604 69.1572 57.8305 54.8874 44.1963 4.5135 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.27 0.13 0.41 0.16 -0.19 -0.41 0.14 -0.01 0.00 -0.07 0.04 -0.03 -0.08 0.05 -0.01 -0.08 0.06 -0.06 -0.08 -0.01 0.02 -0.05 0.03 -0.02 -0.10 -0.04 0.06 -0.06 0.09 -0.08 -0.10 -0.13 0.11 -0.06 0.03 -0.04 -0.11 0.08 0.01 -0.07 0.06 -0.04 -0.11 0.07 -0.06 -0.07 0.06 -0.05 -0.03 -0.03 0.02 -0.10 -0.01 0.04 -0.13 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