Gaussian 09 GINC-KIMIK2069 CBGUSER 000199007 EM64L-G09RevD.01 2-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 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,14,15,12,13,16,17,10,8,9,18,11,7,6,5,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s2;s1s6;s6;;s7s9;s1s9;s8;s8;s9;s11;s12;s13;s5s16s17;s14;s15s19;s6;s10;s12;s13;s14;s15;s16;s17;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27603.inp" -scrdir="/scratch/" chk=000199007.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 000199007 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 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 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 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 6 6 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 7 11 6 30 5 5 18 7 8 21 10 12 13 10 11 14 22 15 16 23 17 24 19 25 20 26 18 27 18 28 20 29 31 1.4233 1.402 1.44 0.9824 1.2203 1.2202 1.4803 1.4927 1.5202 1.1206 1.3623 1.4029 1.4015 1.4506 1.4244 1.3997 1.0748 1.3941 1.3945 1.0918 1.3943 1.0946 1.3934 1.0879 1.3936 1.0853 1.4037 1.0959 1.4034 1.0958 1.4121 1.0894 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 7 6 3 3 4 2 2 2 7 7 8 1 1 6 6 6 12 10 10 11 7 7 9 1 1 9 8 8 16 8 8 17 9 9 19 11 11 20 12 12 18 13 13 18 5 5 16 14 14 20 15 15 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 30 4 18 18 7 8 21 8 21 21 6 10 10 12 13 13 11 14 14 9 22 22 9 15 15 16 23 23 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 16 17 17 20 29 29 19 31 31 104.6399 109.8042 124.8264 117.582 117.5915 105.0963 110.306 108.9473 110.8612 110.3937 111.0587 111.9173 112.3284 135.7539 119.2859 120.1826 120.5307 106.0716 135.2892 118.6391 106.6462 127.7373 125.6131 110.3136 125.615 124.0714 119.909 120.3136 119.7727 120.0461 119.4097 120.542 118.1758 120.4954 121.3289 115.6856 121.7401 122.5741 119.1401 121.0101 119.8497 119.0501 121.0533 119.8964 119.3261 119.3538 121.3197 121.7304 119.5493 118.7203 121.6975 119.3836 118.9189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 11 11 7 7 30 30 30 3 3 4 4 2 2 8 8 21 21 2 2 7 7 21 21 1 1 6 6 6 6 13 13 6 6 12 12 11 11 14 14 10 10 14 14 10 10 11 11 1 1 9 9 8 8 23 23 8 8 24 24 9 9 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 1 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 7 7 11 11 6 6 6 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 20 6 10 9 15 7 8 21 16 17 16 17 1 10 1 10 1 10 12 13 12 13 12 13 9 22 9 22 16 23 16 23 17 24 17 24 7 22 7 22 1 15 1 15 19 25 19 25 20 26 20 26 18 27 18 27 18 28 18 28 20 29 20 29 19 31 19 31 5 17 5 17 5 16 5 16 15 31 15 31 179.8723 0.0654 -0.1693 179.7626 162.762 -77.6941 44.4543 -0.3637 179.8485 179.7616 -0.0262 -138.2515 41.4925 102.5753 -77.6808 -20.9238 158.8202 162.398 -17.9346 -81.6132 98.0542 41.5029 -138.8297 0.0605 179.4095 -179.6827 -0.3338 -179.8101 0.9774 0.5237 -178.6888 179.7106 -0.8212 -0.6262 178.8421 -0.1603 -179.527 179.9627 0.596 0.2077 -179.7255 -179.8909 0.1759 179.7711 -0.2314 -0.0942 179.9033 179.9216 0.0471 -0.1555 179.97 0.0406 -179.9107 179.2574 -0.694 0.1602 179.9989 -179.3019 0.5368 0.0093 179.9994 -179.9881 0.002 0.0622 -179.912 179.9356 -0.0386 179.7062 -0.5103 -0.3419 179.4416 -179.807 0.4096 0.3524 -179.431 0.0072 179.9815 -179.983 -0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8661 LenP2D= 28299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.90D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00155 0.00431 0.00631 0.01446 0.01580 0.01642 0.01760 0.01908 0.01964 0.02017 0.02046 0.02069 0.02070 0.02080 0.02096 0.02110 0.02123 0.02127 0.02137 0.02155 0.02169 0.02171 0.02490 0.03887 0.06057 0.07025 0.08333 0.10021 0.14926 0.15991 0.15994 0.15997 0.15999 0.16001 0.16005 0.16025 0.16060 0.16802 0.17826 0.20285 0.21184 0.22014 0.22021 0.22619 0.23221 0.23900 0.24652 0.24699 0.24992 0.25019 0.25040 0.25285 0.27158 0.29416 0.30991 0.31888 0.33476 0.34145 0.34172 0.34316 0.34620 0.34766 0.34888 0.35103 0.35396 0.36033 0.36708 0.37560 0.39751 0.41006 0.41465 0.41909 0.42334 0.42921 0.44126 0.45141 0.45414 0.45647 0.45929 0.46534 0.46703 0.49264 0.50221 0.51708 0.70208 0.95251 RFO step: Lambda=-7.07381958D-09. 1 2 0.00060036 0.00000020 0.00000013 0.00000000 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 R28 R29 R30 R31 R32 R33 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 A52 A53 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 D79 2.68700 2.67393 2.77848 1.87225 2.44060 2.44028 2.80584 2.84376 2.89866 2.10224 2.60260 2.67509 2.68181 2.75250 2.69607 2.67912 2.05360 2.64681 2.66326 2.07083 2.65764 2.06868 2.66687 2.06902 2.67271 2.06619 2.66628 2.06535 2.67161 2.06567 2.69207 2.06995 2.06955 1.84020 1.89670 2.16513 2.05932 2.05873 1.83604 1.94818 1.93352 1.95939 1.89535 1.89091 2.00422 1.94905 2.32990 2.10200 2.09130 2.08988 1.85687 2.35671 2.06960 1.86357 2.18237 2.23709 1.91508 2.19961 2.16848 2.10492 2.09052 2.08772 2.10290 2.07957 2.10071 2.06575 2.11049 2.10694 2.02681 2.12522 2.13116 2.06752 2.13028 2.08538 2.06938 2.12952 2.08428 2.07533 2.07611 2.13175 2.11940 2.08646 2.07732 2.11632 2.08213 2.08473 -3.13439 0.00181 -0.00356 -3.14050 -3.08006 -0.95064 1.15823 0.00295 -3.13881 -3.13750 0.00392 -2.97797 0.17053 1.18308 -1.95161 -0.90729 2.24121 2.34523 -0.79446 -1.88127 1.26223 0.21168 -2.92800 0.00060 3.12436 3.13544 -0.02398 3.14042 0.00719 -0.00308 -3.13631 3.13907 -0.00649 -0.00063 3.13700 -0.00275 -3.12578 3.13671 0.01369 0.00396 3.14099 -3.13592 0.00112 -3.14052 0.00104 -0.00126 3.14031 3.13614 -0.00650 -0.00015 3.14040 0.00549 -3.13819 3.13874 -0.00494 0.00175 3.14025 -3.13583 0.00267 0.00052 -3.14075 -3.14105 0.00087 -0.00064 3.14061 -3.14119 0.00007 3.13702 -0.00440 -0.00254 3.13922 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0.00000 -0.00008 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00006 0.00001 -0.00003 -0.00002 0.00015 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00007 -0.00003 -0.00004 0.00000 0.00005 0.00000 -0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00006 0.00002 0.00004 -0.00005 -0.00005 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00005 -0.00002 -0.00004 0.00056 0.00057 0.00062 0.00007 0.00006 0.00006 0.00005 0.00005 -0.00020 -0.00001 -0.00026 0.00002 -0.00023 0.00081 0.00074 0.00084 0.00077 0.00077 0.00071 -0.00005 0.00006 0.00019 0.00031 -0.00008 -0.00012 -0.00002 -0.00005 0.00009 0.00007 0.00002 0.00000 0.00003 -0.00008 0.00003 -0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00005 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00001 0.00002 -0.00002 2.68700 2.67393 2.77842 1.87226 2.44057 2.44026 2.80599 2.84377 2.89868 2.10225 2.60260 2.67510 2.68181 2.75250 2.69607 2.67912 2.05360 2.64681 2.66328 2.07083 2.65767 2.06869 2.66687 2.06902 2.67271 2.06619 2.66625 2.06534 2.67157 2.06567 2.69207 2.06995 2.06955 1.84019 1.89667 2.16521 2.05929 2.05869 1.83605 1.94824 1.93352 1.95938 1.89530 1.89092 2.00420 1.94906 2.32991 2.10198 2.09129 2.08991 1.85687 2.35670 2.06961 1.86356 2.18238 2.23709 1.91508 2.19961 2.16848 2.10490 2.09052 2.08773 2.10290 2.07955 2.10072 2.06575 2.11049 2.10694 2.02681 2.12522 2.13115 2.06747 2.13030 2.08541 2.06932 2.12954 2.08432 2.07528 2.07605 2.13186 2.11940 2.08646 2.07732 2.11632 2.08213 2.08473 -3.13454 0.00186 -0.00359 -3.14054 -3.07950 -0.95007 1.15885 0.00302 -3.13875 -3.13744 0.00398 -2.97793 0.17032 1.18307 -1.95187 -0.90726 2.24099 2.34604 -0.79371 -1.88043 1.26301 0.21245 -2.92730 0.00054 3.12442 3.13564 -0.02367 3.14034 0.00707 -0.00309 -3.13637 3.13915 -0.00643 -0.00061 3.13700 -0.00272 -3.12586 3.13674 0.01360 0.00395 3.14101 -3.13592 0.00113 -3.14053 0.00104 -0.00127 3.14030 3.13618 -0.00648 -0.00013 3.14039 0.00549 -3.13820 3.13878 -0.00491 0.00174 3.14024 -3.13582 0.00268 0.00049 -3.14074 -3.14107 0.00088 -0.00070 3.14060 -3.14122 0.00009 3.13703 -0.00439 -0.00253 3.13925 -3.14062 0.00079 0.00398 -3.13779 0.00053 -3.14077 -3.14142 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.002495 0.000600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460390e-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 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 6 6 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 7 11 6 30 5 5 18 7 8 21 10 12 13 10 11 14 22 15 16 23 17 24 19 25 20 26 18 27 18 28 20 29 31 1.4219 1.415 1.4703 0.9908 1.2915 1.2913 1.4848 1.5049 1.5339 1.1125 1.3772 1.4156 1.4192 1.4566 1.4267 1.4177 1.0867 1.4006 1.4093 1.0958 1.4064 1.0947 1.4112 1.0949 1.4143 1.0934 1.4109 1.0929 1.4138 1.0931 1.4246 1.0954 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 7 6 3 3 4 2 2 2 7 7 8 1 1 6 6 6 12 10 10 11 7 7 9 1 1 9 8 8 16 8 8 17 9 9 19 11 11 20 12 12 18 13 13 18 5 5 16 14 14 20 15 15 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 30 4 18 18 7 8 21 8 21 21 6 10 10 12 13 13 11 14 14 9 22 22 9 15 15 16 23 23 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 16 17 17 20 29 29 19 31 31 105.4355 108.6731 124.053 117.9905 117.9564 105.1976 111.6227 110.7825 112.2648 108.5956 108.3413 114.8333 111.6725 133.4932 120.4358 119.8228 119.7413 106.391 135.0294 118.5794 106.7745 125.0404 128.176 109.7259 126.0286 124.2449 120.6028 119.778 119.6175 120.4874 119.1505 120.3617 118.3589 120.922 120.719 116.1276 121.7659 122.1065 118.4603 122.0562 119.4834 118.567 122.0123 119.4205 118.9074 118.9522 122.1404 121.4328 119.5455 119.0217 121.2563 119.2974 119.4463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 11 11 7 7 30 30 30 3 3 4 4 2 2 8 8 21 21 2 2 7 7 21 21 1 1 6 6 6 6 13 13 6 6 12 12 11 11 14 14 10 10 14 14 10 10 11 11 1 1 9 9 8 8 23 23 8 8 24 24 9 9 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 1 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 7 7 11 11 6 6 6 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 6 10 9 15 7 8 21 16 17 16 17 1 10 1 10 1 10 12 13 12 13 12 13 9 22 9 22 16 23 16 23 17 24 17 24 7 22 7 22 1 15 1 15 19 25 19 25 20 26 20 26 18 27 18 27 18 28 18 28 20 29 20 29 19 31 19 31 5 17 5 17 5 16 5 16 15 31 15 -179.5874 0.1037 -0.2042 -179.9374 -176.4745 -54.4679 66.3619 0.1689 -179.8406 -179.7657 0.2248 -170.6252 9.7706 67.7855 -111.8188 -51.9836 128.4121 134.3716 -45.5189 -107.7889 72.3206 12.1282 -167.7623 0.0341 179.0128 179.6477 -1.3737 179.933 0.4119 -0.1764 -179.6975 179.8553 -0.3721 -0.036 179.7366 -0.1576 -179.0938 179.7203 0.7841 0.2267 179.9657 -179.675 0.0639 -179.9386 0.0598 -0.072 179.9265 179.6877 -0.3721 -0.0084 179.9317 0.3147 -179.8048 179.8366 -0.2829 0.1001 179.923 -179.6698 0.1531 0.0297 -179.9517 -179.9688 0.0499 -0.037 179.9437 -179.9769 0.0038 179.7381 -0.2521 -0.1455 179.8643 -179.9443 0.0459 0.2282 -179.7817 0.0268 -179.9538 -179.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,20,14,15,12,13,16,17,10,8,9,18,11,7,6,5,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s2;s1s6;s6;;s7s9;s1s9;s8;s8;s9;s11;s12;s13;s5s16s17;s14;s15s19;s6;s10;s12;s13;s14;s15;s16;s17;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.488723 0.000000 7.511091 7.254839 0.000000 7.944387 6.866356 2.163063 0.000000 7.115069 6.426425 1.220294 1.220232 0.000000 2.416621 1.440028 6.432431 6.436831 5.778005 0.000000 1.423263 2.328450 7.068931 7.133865 6.465144 1.492750 0.000000 3.340555 2.429849 4.942409 4.942983 4.257829 1.520218 2.481046 0.000000 2.319740 4.285976 8.445474 8.516187 7.900337 3.744049 2.256616 4.499656 0.000000 2.314067 2.990545 7.651288 7.489349 6.963207 2.645340 1.362333 3.377208 1.450577 0.000000 1.402019 4.468404 8.332655 8.729133 7.945996 3.600886 2.236069 4.437332 1.424412 2.297203 0.000000 3.579576 3.714167 4.129564 4.725377 3.765153 2.523041 3.231404 1.402909 5.040013 4.219697 4.683027 0.000000 4.512110 2.757100 4.723871 4.129906 3.764305 2.533291 3.388914 1.401491 5.175122 3.881174 5.437709 2.435149 0.000000 3.624198 5.550239 9.444675 9.466666 8.911875 5.121958 3.644743 5.805767 1.399677 2.636108 2.428824 6.313202 6.353775 0.000000 2.487084 5.793272 9.199700 9.807229 8.951046 4.870781 3.595176 5.665442 2.489463 3.645838 1.394100 5.690219 6.738570 2.877220 0.000000 4.865549 4.833158 2.736533 3.575400 2.489407 3.807978 4.479313 2.421487 6.095088 5.282157 5.838579 1.394463 2.810201 7.263706 6.783896 0.000000 5.591766 4.139929 3.575312 2.737081 2.489478 3.815487 4.595980 2.421822 6.209413 5.016083 6.463857 2.812340 1.394335 7.300908 7.689894 2.447035 0.000000 5.725438 4.988431 2.313692 2.313756 1.480294 4.297731 5.028332 2.777544 6.604206 5.609174 6.625676 2.412737 2.411228 7.705718 7.699799 1.403722 1.403393 0.000000 4.131545 6.641788 10.208694 10.457518 9.807414 6.060423 4.571670 6.772144 2.396358 3.820473 2.740415 7.077353 7.478738 1.393420 2.450390 8.030526 8.389790 8.633366 0.000000 3.696120 6.743184 10.098505 10.610647 9.825122 5.958229 4.552671 6.713844 2.797176 4.208505 2.360075 6.813396 7.642529 2.450592 1.393639 7.822085 8.558903 8.631010 1.412121 0.000000 2.466902 2.092180 6.777893 7.029516 6.262353 1.120557 2.156322 2.188817 4.320318 3.470344 3.826777 2.735264 3.372258 5.715648 4.913457 4.087809 4.541114 4.810719 6.476361 6.145099 0.000000 3.354367 3.033564 7.762981 7.301349 6.944848 3.095424 2.191685 3.636466 2.252796 1.074797 3.336693 4.671113 3.742989 3.073164 4.643384 5.589720 4.838773 5.650377 4.413030 5.042242 4.076749 0.000000 3.136204 4.091356 4.796555 5.689852 4.643237 2.724798 3.238202 2.169431 4.940624 4.370297 4.285330 1.091817 3.424610 6.221223 5.109868 2.156065 3.904060 3.404441 6.801067 6.330660 2.577403 5.034129 0.000000 4.808570 2.377806 5.697734 4.810430 4.653187 2.727289 3.499654 2.160780 5.172644 3.761039 5.639669 3.421251 1.094608 6.285423 7.007521 3.904595 2.166455 3.410938 7.516526 7.823909 3.667636 3.377337 4.320644 0.000000 4.484691 5.844275 9.764596 9.569013 9.142080 5.618495 4.216930 6.221671 2.165190 2.983786 3.424284 6.861148 6.547531 1.087891 3.965092 7.727231 7.450630 7.988980 2.168294 3.440592 6.346517 3.036604 6.917199 6.346896 0.000000 2.789905 6.222819 9.327265 10.134896 9.190427 5.188618 4.120820 5.967994 3.472209 4.460805 2.170981 5.804555 7.170224 3.962394 1.085264 6.899143 8.088366 7.959154 3.446084 2.179134 5.006505 5.507500 5.051187 7.538178 5.050282 0.000000 5.421946 5.820970 2.426581 3.905637 2.695734 4.694244 5.272601 3.422484 6.751871 6.105324 6.347038 2.172570 3.905931 7.872971 7.122335 1.095878 3.434388 2.168570 8.500045 8.168836 4.817992 6.504011 2.501241 5.000362 8.404654 7.113874 0.000000 6.544201 4.782319 3.906660 2.428283 2.696772 4.704394 5.446683 3.422459 6.933054 5.693729 7.340728 3.907985 2.172830 7.932943 8.597637 3.434676 1.095783 2.168697 9.092679 9.384784 5.488875 5.332714 4.999687 2.515845 7.949784 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1.504854 0.000000 3.081350 2.485316 5.024502 5.023867 4.287255 1.533904 2.523217 0.000000 2.323874 4.278591 8.922633 8.569897 8.120528 3.769545 2.275141 4.611531 0.000000 2.316244 2.876233 8.334113 7.901700 7.462267 2.648454 1.377239 3.643136 1.456561 0.000000 1.414983 4.602964 8.271891 8.244683 7.636490 3.654897 2.257201 4.314405 1.426699 2.308651 0.000000 3.606261 3.673004 4.183095 4.803858 3.779829 2.560608 3.525169 1.415598 5.565630 4.800608 4.943079 0.000000 3.920535 2.960145 4.805587 4.181773 3.780363 2.555786 3.210790 1.419155 4.928346 3.934475 4.887161 2.451763 0.000000 3.648264 5.525044 10.112592 9.626442 9.277767 5.160755 3.680745 5.977097 1.417732 2.655825 2.445534 6.944577 6.150886 0.000000 2.509057 5.977826 8.869361 8.984266 8.352195 4.937908 3.621704 5.453189 2.499243 3.663922 1.400629 5.855278 6.032368 2.894400 0.000000 4.723100 4.834235 2.774581 3.650950 2.494129 3.859768 4.730198 2.453865 6.606161 5.914618 5.952578 1.409339 2.837158 7.922491 6.735417 0.000000 4.968760 4.308856 3.654422 2.776217 2.497115 3.853469 4.497144 2.452964 6.074013 5.228607 5.906037 2.834981 1.406362 7.230919 6.892193 2.472205 0.000000 5.283150 5.062658 2.381714 2.381151 1.484786 4.336362 5.100230 2.802471 6.804351 6.068778 6.355636 2.423260 2.424473 8.028993 7.191834 1.410932 1.413757 0.000000 4.173805 6.704967 10.613280 10.269295 9.878957 6.128432 4.624458 6.840649 2.429463 3.857988 2.770587 7.621792 7.089271 1.411247 2.473993 8.529666 8.054076 8.707603 0.000000 3.739426 6.895627 10.052857 9.980368 9.465425 6.039563 4.603541 6.623807 2.827759 4.246817 2.388898 7.159511 7.040921 2.473444 1.414337 8.013855 7.908377 8.341536 1.424580 0.000000 2.671455 2.135437 6.786890 7.121380 6.264062 1.112458 2.137717 2.159713 4.309934 3.361718 3.964602 2.617287 3.446559 5.703964 5.116422 4.021213 4.605738 4.806697 6.552278 6.311189 0.000000 3.357219 2.714414 8.799975 8.162822 7.836788 3.043728 2.190067 4.056031 2.293298 1.086721 3.368473 5.354628 4.129513 3.134749 4.686746 6.439800 5.452700 6.455880 4.490552 5.114437 3.841602 0.000000 3.569702 3.975461 4.842516 5.775349 4.662234 2.761963 3.697153 2.178443 5.736921 5.062119 4.962769 1.095836 3.444289 7.131672 5.779181 2.171084 3.930798 3.419242 7.724320 7.148441 2.362237 5.700775 0.000000 4.105400 2.710585 5.781725 4.850676 4.669212 2.740974 3.136350 2.173903 4.579243 3.483047 4.854609 3.438330 1.094700 5.687056 6.085922 3.931732 2.175446 3.424398 6.758677 6.929442 3.795193 3.438199 4.340976 0.000000 4.515475 5.749154 10.757647 10.085701 9.837601 5.653838 4.261165 6.518026 2.191808 3.012181 3.449086 7.615966 6.548063 1.094876 3.989230 8.594235 7.655380 8.590776 2.183799 3.466196 6.278932 3.110453 7.871760 5.920945 0.000000 2.816722 6.473327 8.597039 8.964673 8.231730 5.268220 4.149390 5.628676 3.488704 4.484972 2.183958 5.763217 6.328266 3.987711 1.093380 6.555688 7.062921 7.147688 3.474882 2.199919 5.290795 5.551803 5.568051 6.559178 5.082565 0.000000 5.429685 5.785311 2.427388 3.971227 2.689244 4.753097 5.613242 3.456055 7.456560 6.854352 6.662911 2.194491 3.929685 8.768320 7.304317 1.092935 3.451257 2.168674 9.271023 8.625688 4.727989 7.440073 2.531127 5.024342 9.502818 6.974312 0.000000 5.802013 5.006735 3.974133 2.429201 2.691935 4.745524 5.267901 3.455900 6.616848 5.796164 6.590487 3.927665 2.191480 7.650090 7.556620 3.450510 1.093106 2.170674 8.493159 8.453570 5.586501 5.898567 5.023486 2.539204 7.973313 7.794356 4.333745 0.000000 5.268812 7.666647 11.590852 11.161998 10.835039 7.174266 5.669782 7.890640 3.425183 4.797644 3.865716 8.698824 8.065341 2.171636 3.454073 9.579376 9.004020 9.701662 1.095369 2.177917 7.616397 5.297722 8.818041 7.670049 2.510711 4.367814 10.324389 9.373246 0.000000 4.440940 0.990752 7.094281 6.839419 6.297880 2.018953 3.236053 2.625662 5.252017 3.858904 5.491238 3.627994 3.068443 6.511548 6.841524 4.684255 4.257073 4.915201 7.680453 7.822555 2.437630 3.662565 3.941284 2.970201 6.727070 7.255675 5.588164 4.954886 8.650611 0.000000 4.660523 7.954367 10.677393 10.690410 10.165223 7.038191 5.637385 7.556749 3.922700 5.339750 3.388986 7.978512 7.987876 3.455496 2.171549 8.761848 8.772015 9.118094 2.182371 1.095156 7.248294 6.207443 7.919222 7.929525 4.357737 2.531535 9.290605 9.307506 2.494377 8.867715 0.000000 0.6815816 0.1525786 0.1410256 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= 211 212 212 212 212 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8642 LenP2D= 28193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -932.145910295333 -932.228099608054 -0.082189312721 -930.314411779090 1.913687828963 -932.381128655527 -2.066716876437 -932.511238327840 -0.130109672312 -932.547944182370 -0.036705854530 -932.553030335064 -0.005086152694 -932.556450272650 -0.003419937586 -932.557221887047 -0.000771614397 -932.557274718288 -0.000052831241 -932.557295139747 -0.000020421459 -932.557302118000 -0.000006978253 -932.557176682053 0.000125435947 -932.557176484770 0.000000197283 -932.557177255000 -0.000000770230 -932.557176484996 0.000000770004 -932.557177983449 -0.000001498453 -932.557178068331 -0.000000084882 -932.557178069127 -0.000000000796 -932.557178069185 -0.000000000058 -932.557178069256 -0.000000000071 -932.557178069 21 9.293025119681e+02 -4.986613180785e+03 1.720218385336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30117303e+00 -8.69524472e-01 -8.93321795e-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 29 30 31 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000772971 -0.000230327 0.003215016 -0.007697034 -0.019758844 0.008005486 0.036598345 0.075487594 -0.047995720 0.031549985 -0.037164571 0.083546437 -0.055881301 -0.031554760 -0.029414275 0.000763847 -0.004234525 -0.002270735 0.009564130 0.000719732 -0.019727023 -0.004057781 -0.000934861 -0.009417081 0.009716856 -0.003093643 -0.008408286 -0.008369590 0.004882615 0.004223104 -0.002376566 0.003077459 -0.000870868 -0.000647388 0.002927231 -0.004450447 -0.003912031 -0.007306278 0.005661606 -0.001246183 -0.003871239 0.010024999 0.008442293 -0.003997696 -0.004310125 0.008358278 0.012007335 -0.003733443 0.007812039 -0.001132653 0.011591648 -0.007171523 -0.003894613 -0.003364127 -0.009795297 0.005890869 0.001977644 -0.011519257 0.008731932 -0.001780173 -0.002102602 0.009107417 0.005844851 0.003492892 -0.005783621 0.006556386 -0.001043619 0.000198724 -0.002445295 0.000357663 0.000151834 -0.001180608 -0.001961155 -0.000598189 0.004492715 0.001134247 0.001548143 -0.005164070 0.000386059 -0.001255543 0.001641548 0.000423240 0.001455358 -0.001346523 -0.003342375 0.001566574 0.001765118 0.005283775 -0.005076073 -0.000964814 -0.001986977 0.002134620 -0.001702944 0.083546437 0.016939485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.576567636053 -932.576596238514 -0.000028602461 -932.576596084298 0.000000154217 -932.576596274963 -0.000000190666 -932.576596164624 0.000000110339 -932.576596483586 -0.000000318962 -932.576596496962 -0.000000013376 -932.576596496996 -0.000000000035 -932.576596497024 -0.000000000027 -932.576596497 9 9.282549034043e+02 -4.959774971310e+03 1.707474626036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85927 0.95430 0.90230 1.12104 1.08124 1.21773 0.30925 0.27947 0.41375 1.13236 0.85943 0.94605 0.92643 1.13291 1.01273 1.28757 0.36113 0.29065 0.49649 1.13276 0.85882 0.99154 0.93082 1.08684 1.03835 1.16000 0.32823 0.34026 0.33919 1.13276 0.85882 0.99167 0.93080 1.26626 1.14204 0.87669 0.42480 0.39613 0.18581 1.15967 0.83046 0.89547 0.64528 0.98704 0.96960 0.95035 0.20878 0.26205 0.06313 1.17437 0.81394 0.73219 0.71469 0.90013 0.74962 0.92727 0.12718 0.05626 0.17579 1.17446 0.81393 0.77286 0.34210 0.92592 0.75534 0.83709 -0.09748 -0.03029 0.13180 1.17444 0.81387 0.75962 0.41017 0.85109 0.80193 0.91907 -0.02887 0.11451 -0.28191 1.17432 0.81398 0.75507 0.39344 0.90928 0.87143 0.84542 -0.06304 -0.06456 0.06926 1.17429 0.81408 0.74229 0.56889 0.86829 0.91428 0.86367 0.09818 0.19382 0.23673 1.17440 0.81385 0.77064 0.33006 0.75139 0.93103 0.86946 0.07700 -0.01236 0.11979 1.17438 0.81403 0.75082 0.57997 0.86358 0.80513 0.94613 0.11040 0.18058 0.18740 1.17438 0.81399 0.75152 0.56560 0.88316 0.80772 0.92395 0.14597 0.20607 0.06509 1.17438 0.81407 0.74971 0.56464 0.88287 0.89108 0.83923 0.11349 0.15889 0.22379 1.17433 0.81414 0.74868 0.54912 0.89705 0.88437 0.85168 0.08188 0.14688 0.21255 1.17439 0.81404 0.75563 0.56132 0.88974 0.80649 0.91660 0.16721 0.19744 0.06855 1.17438 0.81403 0.75487 0.57148 0.86083 0.78992 0.96307 0.09799 0.16999 0.15339 1.17441 0.81400 0.76910 0.37388 0.80679 0.83057 0.93184 -0.00158 0.12343 -0.19811 1.17441 0.81417 0.75431 0.52492 0.90674 0.87228 0.82564 0.17329 0.04085 0.14971 1.17442 0.81418 0.75505 0.52923 0.88085 0.89564 0.82332 0.04696 0.15678 0.14025 0.51126 0.25773 0.50814 0.20108 0.51319 0.23826 0.51065 0.21475 0.51503 0.23792 0.51173 0.23433 0.50633 0.20589 0.50621 0.20598 0.51549 0.25779 0.48583 0.15522 0.51512 0.25433 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 29 30 31 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.270727 -0.445756 -0.206822 -0.205791 0.028172 -0.371438 0.374279 0.466080 0.295417 -0.474504 0.174747 -0.412428 -0.337452 -0.412150 -0.360683 -0.351415 -0.349949 0.375670 -0.236295 -0.216679 0.231010 0.290778 0.248551 0.274592 0.247056 0.253935 0.287778 0.287808 0.226713 0.358950 0.230552 0.00000 -1.25424878e+00 -1.04675018e+00 -7.57461044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1880 -2.6606 -1.9253 4.5770 -133.7896 -110.8253 -113.2864 -18.4877 -15.3692 -6.0008 -14.4892 8.4751 6.0141 -18.4877 -15.3692 -6.0008 -225.1820 -6.2127 -22.7048 -14.4323 -42.3104 -41.1009 -9.8166 -11.7771 -16.9052 -0.3110 -8283.5288 -1259.4895 -926.2878 -445.5619 -1008.2583 -89.9095 -47.1700 -657.0757 -52.9658 -1505.4607 -1558.3810 -362.1350 -155.4529 -187.9270 -23.4310 0 -932.5765965 8.61E-9 1.044E-5 -10.7723664,6.3010401,4.4713264,-13.7451236,-11.4266125,-4.4614187 C01 [X(C15H11N1O4)] -1.2542488 -1.0467502 -0.757461 @ -0.000000391 0.000000895 -0.000002573 -0.000014264 0.000003389 -0.000000358 -0.000004875 -0.000001593 -0.000007109 -0.000006199 -0.000001076 -0.000000445 0.000031753 0.000017254 0.000009116 0.000001238 0.000002404 0.000004222 0.000009761 -0.000002474 0.000018531 0.000007274 -0.000002279 0.000008420 0.000001019 0.000003375 0.000002575 -0.000014827 -0.000003937 -0.000011456 0.000001611 -0.000003641 -0.000002567 -0.000008508 -0.000002967 -0.000002662 -0.000002576 -0.000000799 -0.000008548 0.000002583 0.000000600 0.000000826 0.000000362 -0.000003713 -0.000003412 0.000022294 0.000013089 0.000002747 0.000023834 0.000016893 0.000015435 -0.000057384 -0.000034894 -0.000022991 -0.000000475 0.000000342 -0.000004739 0.000002230 -0.000000538 0.000001893 -0.000004870 -0.000004424 -0.000001970 0.000005206 0.000004480 0.000006437 -0.000000688 -0.000005204 0.000000860 -0.000002006 -0.000000642 -0.000000147 0.000000074 0.000003227 0.000000303 -0.000001686 -0.000001568 -0.000002367 -0.000000304 -0.000003342 0.000000110 0.000000303 0.000003066 -0.000001511 0.000001019 0.000001253 -0.000001380 0.000007192 0.000003584 0.000006993 0.000001300 -0.000000759 -0.000004235 258.16479999999984 AuxInfo=1/0/N:19,20,14,15,12,13,16,17,10,8,9,18,11,7,6,5,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s2;s1s6;s6;;s7s9;s1s9;s8;s8;s9;s11;s12;s13;s5s16s17;s14;s15s19;s6;s10;s12;s13;s14;s15;s16;s17;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000199007 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:19,20,14,15,12,13,16,17,10,8,9,18,11,7,6,5,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s2;s1s6;s6;;s7s9;s1s9;s8;s8;s9;s11;s12;s13;s5s16s17;s14;s15s19;s6;s10;s12;s13;s14;s15;s16;s17;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28479.inp" -scrdir="/scratch/" chk=000199007-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 000199007 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 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 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| 0.000130 0.000041 0.099979 0.031067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457670e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1391.4688351537 222 524 222 70 70 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 31 31 31 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 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,20,14,15,12,13,16,17,10,8,9,18,11,7,6,5,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s2;s1s6;s6;;s7s9;s1s9;s8;s8;s9;s11;s12;s13;s5s16s17;s14;s15s19;s6;s10;s12;s13;s14;s15;s16;s17;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671360 0.000000 7.216688 7.340733 0.000000 7.370060 7.031519 2.281086 0.000000 6.636733 6.503725 1.291511 1.291343 0.000000 2.466511 1.470306 6.528964 6.525675 5.821144 0.000000 1.421899 2.363565 7.293001 7.157369 6.541632 1.504853 0.000000 3.081350 2.485316 5.024501 5.023866 4.287255 1.533905 2.523217 0.000000 2.323874 4.278591 8.922633 8.569897 8.120529 3.769544 2.275141 4.611532 0.000000 2.316243 2.876234 8.334113 7.901699 7.462267 2.648453 1.377239 3.643136 1.456561 0.000000 1.414984 4.602964 8.271892 8.244683 7.636491 3.654898 2.257202 4.314405 1.426699 2.308651 0.000000 3.606260 3.673004 4.183095 4.803858 3.779829 2.560608 3.525168 1.415598 5.565630 4.800608 4.943079 0.000000 3.920535 2.960145 4.805587 4.181772 3.780363 2.555786 3.210790 1.419156 4.928346 3.934475 4.887162 2.451764 0.000000 3.648264 5.525044 10.112592 9.626442 9.277767 5.160755 3.680746 5.977097 1.417732 2.655824 2.445533 6.944577 6.150886 0.000000 2.509057 5.977826 8.869361 8.984265 8.352195 4.937908 3.621704 5.453188 2.499243 3.663921 1.400629 5.855277 6.032368 2.894400 0.000000 4.723100 4.834235 2.774581 3.650950 2.494129 3.859769 4.730197 2.453865 6.606162 5.914619 5.952579 1.409339 2.837158 7.922492 6.735417 0.000000 4.968760 4.308856 3.654423 2.776217 2.497116 3.853469 4.497143 2.452965 6.074013 5.228607 5.906038 2.834982 1.406361 7.230919 6.892192 2.472206 0.000000 5.283149 5.062659 2.381714 2.381150 1.484786 4.336362 5.100230 2.802471 6.804351 6.068778 6.355636 2.423260 2.424474 8.028993 7.191833 1.410932 1.413758 0.000000 4.173805 6.704968 10.613280 10.269295 9.878957 6.128432 4.624458 6.840649 2.429463 3.857988 2.770586 7.621792 7.089271 1.411248 2.473993 8.529666 8.054076 8.707603 0.000000 3.739427 6.895627 10.052857 9.980367 9.465425 6.039563 4.603542 6.623807 2.827759 4.246817 2.388897 7.159511 7.040922 2.473444 1.414338 8.013855 7.908377 8.341536 1.424579 0.000000 2.671455 2.135437 6.786890 7.121379 6.264062 1.112459 2.137717 2.159713 4.309935 3.361719 3.964602 2.617287 3.446560 5.703964 5.116422 4.021213 4.605738 4.806697 6.552278 6.311189 0.000000 3.357219 2.714413 8.799975 8.162822 7.836788 3.043727 2.190066 4.056031 2.293298 1.086721 3.368473 5.354627 4.129513 3.134750 4.686746 6.439800 5.452700 6.455880 4.490553 5.114437 3.841602 0.000000 3.569702 3.975462 4.842515 5.775348 4.662234 2.761964 3.697154 2.178443 5.736922 5.062119 4.962769 1.095836 3.444290 7.131673 5.779181 2.171084 3.930799 3.419242 7.724320 7.148441 2.362237 5.700775 0.000000 4.105400 2.710585 5.781726 4.850676 4.669213 2.740974 3.136349 2.173903 4.579243 3.483046 4.854609 3.438330 1.094700 5.687055 6.085921 3.931732 2.175446 3.424399 6.758677 6.929441 3.795193 3.438198 4.340976 0.000000 4.515475 5.749155 10.757648 10.085701 9.837602 5.653838 4.261166 6.518027 2.191808 3.012181 3.449086 7.615966 6.548063 1.094876 3.989230 8.594236 7.655380 8.590777 2.183799 3.466196 6.278932 3.110453 7.871761 5.920945 0.000000 2.816722 6.473327 8.597039 8.964673 8.231730 5.268220 4.149391 5.628676 3.488704 4.484972 2.183958 5.763216 6.328266 3.987712 1.093381 6.555688 7.062921 7.147687 3.474882 2.199920 5.290794 5.551803 5.568050 6.559177 5.082566 0.000000 5.429685 5.785311 2.427387 3.971226 2.689244 4.753098 5.613243 3.456055 7.456560 6.854353 6.662912 2.194492 3.929685 8.768321 7.304317 1.092935 3.451258 2.168673 9.271023 8.625688 4.727990 7.440073 2.531127 5.024342 9.502819 6.974312 0.000000 5.802013 5.006735 3.974134 2.429201 2.691935 4.745524 5.267901 3.455900 6.616849 5.796164 6.590488 3.927666 2.191480 7.650090 7.556620 3.450511 1.093106 2.170675 8.493159 8.453570 5.586502 5.898567 5.023487 2.539205 7.973313 7.794356 4.333745 0.000000 5.268812 7.666648 11.590853 11.161998 10.835040 7.174266 5.669783 7.890641 3.425184 4.797644 3.865716 8.698824 8.065341 2.171636 3.454074 9.579377 9.004020 9.701663 1.095369 2.177917 7.616397 5.297723 8.818042 7.670049 2.510712 4.367815 10.324389 9.373247 0.000000 4.440939 0.990752 7.094281 6.839418 6.297880 2.018953 3.236053 2.625662 5.252017 3.858904 5.491238 3.627994 3.068444 6.511548 6.841524 4.684255 4.257073 4.915202 7.680453 7.822555 2.437630 3.662565 3.941284 2.970201 6.727071 7.255675 5.588165 4.954887 8.650612 0.000000 4.660523 7.954367 10.677393 10.690410 10.165223 7.038190 5.637385 7.556749 3.922700 5.339750 3.388986 7.978511 7.987876 3.455496 2.171549 8.761848 8.772015 9.118094 2.182371 1.095156 7.248294 6.207443 7.919222 7.929525 4.357737 2.531536 9.290606 9.307506 2.494377 8.867715 0.000000 C15H11NO4 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 0 0 0 258.16479999999984 AuxInfo=1/0/N:19,20,14,15,12,13,16,17,10,8,9,18,11,7,6,5,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s2;s1s6;s6;;s7s9;s1s9;s8;s8;s9;s11;s12;s13;s5s16s17;s14;s15s19;s6;s10;s12;s13;s14;s15;s16;s17;s19;s2;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6815816 0.1525786 0.1410256 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= 10153 NPrTT= 53103 LenC2= 8642 LenP2D= 28193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -932.156279037806 -932.225083878150 -0.068804840344 -925.869007823027 6.356076055123 -932.179632751957 -6.310624928930 -932.455494203695 -0.275861451738 -932.475474045942 -0.019979842248 -932.545200920101 -0.069726874158 -932.571190352460 -0.025989432359 -932.568732509210 0.002457843250 -932.567097231645 0.001635277565 -932.576350763722 -0.009253532077 -932.576383515775 -0.000032752053 -932.576403013506 -0.000019497731 -932.576406383108 -0.000003369602 -932.576559902092 -0.000153518984 -932.576560196020 -0.000000293928 -932.576560123225 0.000000072795 -932.576560054163 0.000000069062 -932.576560647414 -0.000000593251 -932.576560674551 -0.000000027138 -932.576560675187 -0.000000000636 -932.576560675286 -0.000000000100 -932.576560675276 0.000000000010 -932.576560675 23 9.282551418195e+02 -4.959775480599e+03 1.707474942950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921929. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.11D-14 1.04D-09 XBig12= 6.37D+02 1.20D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 5.36D+02 6.16D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 1.35D+00 1.28D-01. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 1.88D-03 4.11D-03. 84 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 3.55D-07 5.02D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 2.12D-11 7.36D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 4.81D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.819 1.133 153.543 16.680 15.711 158.228 443.929 24.480 300.296 60.958 57.517 410.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2127.400S Thu Nov 2 23:45:57 2017 -18.83362 -18.80463 -18.80451 -18.79289 -14.21526 -9.99754 -9.98374 -9.97677 -9.96782 -9.95457 -9.94719 -9.94597 -9.94387 -9.94098 -9.92574 -9.91983 -9.91732 -9.91705 -9.91630 -9.91279 -1.11370 -1.02219 -0.96296 -0.95840 -0.82693 -0.78782 -0.76301 -0.73918 -0.71573 -0.70763 -0.68256 -0.66130 -0.62272 -0.58987 -0.56659 -0.55516 -0.54567 -0.52738 -0.50803 -0.49052 -0.47280 -0.46921 -0.46776 -0.45032 -0.44010 -0.43875 -0.42800 -0.42128 -0.41107 -0.40301 -0.40132 -0.39188 -0.37617 -0.37331 -0.35638 -0.34542 -0.33982 -0.33123 -0.31614 -0.31306 -0.30712 -0.27465 -0.27299 -0.26875 -0.26347 -0.26092 -0.24945 -0.24252 -0.22245 -0.20664 -0.14366 -0.07461 -0.06693 -0.05507 -0.03440 0.00205 0.01655 0.04955 0.06037 0.06513 0.08955 0.09056 0.09881 0.10152 0.10449 0.12444 0.12718 0.13160 0.13427 0.13722 0.14418 0.15174 0.15521 0.16243 0.16681 0.17029 0.19025 0.19089 0.19957 0.21147 0.21940 0.23274 0.23479 0.25603 0.26049 0.26275 0.27237 0.27715 0.29091 0.29729 0.30056 0.31196 0.31492 0.31768 0.32484 0.32724 0.33346 0.34151 0.34750 0.34776 0.35202 0.36148 0.36813 0.37100 0.37583 0.37789 0.38760 0.39429 0.39751 0.39970 0.40774 0.41383 0.41889 0.42774 0.43830 0.44323 0.44605 0.46611 0.47156 0.48108 0.50490 0.51069 0.51971 0.53385 0.55315 0.55965 0.56505 0.57138 0.58704 0.59813 0.60296 0.60774 0.61930 0.62985 0.64528 0.66930 0.67167 0.68117 0.69511 0.70534 0.72370 0.73356 0.73936 0.75688 0.78643 0.79665 0.82252 0.83687 0.84728 0.86329 0.88459 0.89727 0.90221 0.91501 0.92187 0.93394 0.95271 0.96773 0.99620 0.99913 1.01664 1.02671 1.03068 1.05742 1.11880 1.12671 1.15982 1.17447 1.18900 1.20385 1.23604 1.27976 1.30849 1.34785 1.37199 1.37991 1.43559 1.45275 1.53866 1.69945 1.73635 1.77064 22.24074 22.33437 22.45608 22.51354 22.52379 22.54395 22.56109 22.59873 22.61337 22.62265 22.66196 22.69343 22.71980 22.74785 22.77165 31.33804 41.44409 41.49153 41.52830 41.54983 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 29 30 31 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.270698 -0.445827 -0.206811 -0.205780 0.028163 -0.371300 0.374204 0.466242 0.295575 -0.474683 0.174649 -0.412382 -0.337564 -0.412197 -0.360636 -0.351422 -0.349799 0.375539 -0.236316 -0.216658 0.230985 0.290856 0.248531 0.274574 0.247064 0.253943 0.287768 0.287767 0.226727 0.358948 0.230539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C C C C C C C C -0.270698 -0.086879 -0.206811 -0.205780 0.028163 -0.140316 0.374204 0.466242 0.295575 -0.183827 0.174649 -0.163851 -0.062990 -0.165133 -0.106694 -0.063655 -0.062032 0.375539 -0.009588 0.013881 0.00000 1.36500063e+00 1.09032672e+00 -4.35989729e-01 2.61819149e+02 1.13256992e+00 1.53543027e+02 1.66802191e+01 1.57114058e+01 1.58227970e+02 -14.4999 -5.1672 0.0006 0.0006 0.0007 2.1023 11.1314 20.5381 26.6239 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 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|A|A|A|A|A|A|A|A|A 10.4848 20.3616 26.6137 64.5669 86.1495 128.3354 142.3367 167.5658 230.7120 244.0637 283.1541 283.4962 301.7097 313.9692 366.5512 407.1375 426.0254 439.4682 457.0396 504.5165 527.8363 565.0139 568.5428 599.5809 606.4451 625.2387 659.2361 670.0811 713.6863 748.2671 753.8724 754.8123 773.7583 800.4447 825.5707 848.9987 852.3155 861.8403 868.5458 876.9152 920.9166 940.2472 979.1805 986.2142 992.9149 996.3424 1006.5034 1006.9165 1091.5482 1093.7798 1109.3697 1118.2522 1156.0903 1159.7919 1177.5534 1179.6040 1194.5899 1219.4507 1227.8357 1255.4988 1267.8430 1307.7240 1310.5693 1361.9819 1368.4794 1404.8481 1411.8571 1422.4630 1439.7033 1464.0824 1476.7780 1592.8469 1599.4928 1605.3143 1608.3710 1624.4007 2944.9014 3134.7761 3141.3012 3148.5221 3155.8313 3163.0995 3176.8688 3183.3716 3185.6886 3245.1794 3569.0895 5.2359 5.2620 6.9927 7.2327 7.4029 6.4813 7.6295 6.8110 6.1973 4.2851 6.1463 4.7738 2.7870 1.5521 5.9476 2.8736 3.2213 5.4102 5.1429 7.3456 3.9779 7.9782 3.7870 5.8134 6.2546 6.9386 6.2847 4.6840 4.8441 4.0932 4.8882 1.2468 6.6064 4.1789 4.0806 1.3945 1.2605 2.9154 1.7464 1.8442 6.2082 1.3861 1.3077 1.6149 3.7900 1.3834 2.0972 3.0660 3.3416 2.3502 1.3213 1.4846 2.1040 1.2153 1.3181 1.4386 2.4635 4.9939 1.9650 2.1481 1.3521 1.6408 1.5083 1.7705 6.4210 6.9442 4.5919 3.3772 2.9565 2.8967 2.4022 7.0297 7.7233 6.6870 7.2826 8.0179 1.0831 1.0857 1.0908 1.0908 1.0899 1.0963 1.0991 1.0946 1.0958 1.0986 1.0663 0.0003 0.0013 0.0029 0.0178 0.0324 0.0629 0.0911 0.1127 0.1944 0.1504 0.2903 0.2261 0.1495 0.0901 0.4708 0.2806 0.3445 0.6156 0.6329 1.1016 0.6530 1.5006 0.7212 1.2313 1.3553 1.5981 1.6092 1.2392 1.4537 1.3503 1.6368 0.4185 2.3304 1.5775 1.6386 0.5922 0.5395 1.2759 0.7762 0.8355 3.1021 0.7220 0.7387 0.9254 2.2015 0.8091 1.2517 1.8315 2.3458 1.6566 0.9581 1.0938 1.6568 0.9631 1.0769 1.1794 2.0713 4.3754 1.7454 1.9950 1.2805 1.6533 1.5263 1.9351 7.0848 8.0748 5.3929 4.0261 3.6106 3.6584 3.0866 10.5084 11.6417 10.1532 11.0996 12.4651 5.5345 6.2862 6.3416 6.3707 6.3956 6.4623 6.5353 6.5353 6.5520 6.8166 8.0031 0.1197 0.9119 0.3950 0.1561 2.2353 3.2980 6.5152 2.6074 1.3494 5.2591 8.8467 11.7415 48.8330 123.4921 4.2768 0.3160 13.0231 2.8184 1.3834 1.3927 13.4544 2.8823 0.0478 1.5895 0.5735 0.3196 2.6453 24.0623 19.8896 6.9540 5.2187 78.6860 69.6055 30.5941 14.2348 11.1737 0.7238 19.1477 15.9336 30.5965 22.3533 5.8643 0.0139 7.8869 68.8055 0.8921 8.5475 6.1663 13.1475 13.2910 18.3912 28.5381 46.7850 1.1812 41.0694 13.8905 26.7484 329.1320 23.7332 10.9187 7.4281 7.9344 9.5144 50.2643 73.9811 4.6353 7.2737 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