Gaussian 09 GINC-KIMIK2132 CBGUSER 000024629 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,11,10,3,2,1/E:(1,2)/CRV:10.3,12.1/rA:34OO1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s1;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s3;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30249.inp" -scrdir="/scratch/" chk=000024629.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000024629 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 16 16 14 12 12 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 10 11 10 9 27 28 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 12 13 26 29 30 31 32 33 34 1.3637 1.431 1.2243 1.4581 1.0191 1.0191 1.5301 1.5314 1.0967 1.0967 1.5303 1.0968 1.0968 1.5257 1.0975 1.0975 1.5278 1.0975 1.0974 1.5086 1.096 1.0956 1.0956 1.0952 1.5211 1.5211 1.0972 1.0942 1.0954 1.0956 1.0951 1.094 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 10 9 9 27 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 3 3 3 7 7 24 1 1 2 1 1 1 12 12 13 11 11 11 29 29 30 11 11 11 32 32 33 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 27 28 28 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 2 8 8 12 13 26 13 26 26 29 30 31 30 31 31 32 33 34 33 34 34 115.486 109.6957 109.3591 106.2815 111.251 109.7039 109.6027 109.4457 109.5505 107.1979 111.3434 109.4838 109.6462 109.6306 109.4857 107.157 112.4785 109.5028 109.2781 109.3764 109.5467 106.4783 111.1774 109.4507 109.4062 109.8486 109.7692 107.098 112.476 109.4755 109.7553 107.9556 108.1881 108.9113 110.3236 109.3381 109.0176 110.2485 110.1165 107.7448 126.2068 110.0622 123.731 109.2146 109.2237 108.749 111.8752 107.9313 109.7888 111.4284 110.3513 110.8708 108.645 108.7411 106.6558 110.8445 112.5044 110.8886 107.1913 108.364 106.8401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 11 11 10 10 10 27 27 27 28 28 28 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 26 1 1 1 1 1 3 3 3 3 3 3 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 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 10 10 11 11 11 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 8 12 13 26 7 24 25 7 24 25 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 3 24 25 3 24 25 3 24 25 1 2 1 2 1 2 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -29.9898 150.0304 178.6677 -58.6898 61.1119 60.6874 -60.7199 -178.2754 176.8803 55.4731 -62.0824 178.665 -59.9456 57.3483 57.4204 178.8098 -63.8963 -60.0266 61.3628 178.6567 178.7481 56.9144 -59.36 -59.8564 178.3099 62.0355 57.4093 -64.4244 179.3012 178.5198 -59.9476 57.1167 57.216 178.7486 -64.1872 -60.07 61.4626 178.5269 177.5028 57.491 -61.9994 -60.5918 179.3964 59.906 55.7634 -64.2483 176.2613 179.626 -59.5091 59.2463 58.326 179.1909 -62.0536 -59.1833 61.6816 -179.563 -177.1175 2.9022 -56.2298 123.7898 61.486 -118.4943 -178.7811 -57.9915 59.9519 60.1769 -179.0335 -61.0901 -60.7116 60.078 178.0214 -173.529 66.4658 -53.1218 -52.4923 -172.4975 67.9149 67.3123 -52.6929 -172.2804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6148 LenP2D= 19843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.62D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00212 0.00222 0.00360 0.00363 0.00369 0.00397 0.00458 0.00466 0.00853 0.02231 0.02969 0.03487 0.03492 0.03509 0.03580 0.03765 0.04066 0.04433 0.04779 0.04813 0.04820 0.04833 0.04882 0.05317 0.05409 0.05598 0.05657 0.05671 0.05723 0.05739 0.08150 0.08328 0.08391 0.08410 0.08417 0.09221 0.09569 0.12185 0.12246 0.12254 0.12275 0.12725 0.13291 0.15178 0.15919 0.15939 0.15950 0.16008 0.16116 0.16130 0.16305 0.17449 0.19421 0.21454 0.21767 0.21892 0.21896 0.21976 0.22569 0.24940 0.26012 0.27119 0.29323 0.29412 0.29562 0.29599 0.30001 0.30447 0.30785 0.32713 0.33715 0.33943 0.33969 0.33983 0.33997 0.34031 0.34043 0.34054 0.34057 0.34081 0.34134 0.34153 0.34158 0.34192 0.34226 0.34243 0.34268 0.34479 0.34600 0.37377 0.42208 0.44425 0.44754 0.52491 0.91401 RFO step: Lambda=-1.19871328D-09. 1 2 0.00020012 0.00000002 0.00000002 0.00000001 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 A54 A55 A56 A57 A58 A59 A60 A61 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 D80 2.64307 2.85416 2.36944 2.79365 1.93822 1.93661 2.92027 2.91827 2.09785 2.09871 2.91897 2.09795 2.09772 2.91222 2.09097 2.09289 2.91420 2.09235 2.10042 2.87477 2.09086 2.09608 2.11489 2.09291 2.89187 2.90143 2.09050 2.08854 2.08512 2.08668 2.08929 2.08392 2.08738 2.04395 1.98085 1.99800 1.94947 1.97072 1.90525 1.90513 1.91399 1.91060 1.85451 1.97303 1.90582 1.90597 1.91299 1.90802 1.85423 1.95880 1.92023 1.91502 1.90717 1.90966 1.84974 1.97343 1.92654 1.90605 1.88961 1.90510 1.85954 1.97590 1.94426 1.92551 1.89152 1.87802 1.84262 1.93251 1.98814 1.88386 1.89481 1.90048 1.86116 2.15261 1.92581 2.20467 1.83690 1.89887 1.86671 1.99078 1.94603 1.91822 1.91921 1.93509 1.93072 1.89318 1.89245 1.89214 1.91892 1.93240 1.92910 1.88780 1.89091 1.90371 0.00249 -3.12480 2.68753 -1.45536 0.61583 1.04393 -1.09744 3.12258 -2.97291 1.16890 -0.89426 3.14142 -1.00737 1.01327 1.00772 -3.14107 -1.12043 -1.01249 1.12191 -3.14063 -3.13281 1.02282 -1.00574 -1.00401 -3.13157 1.12305 1.02418 -1.10338 -3.13194 3.13870 -1.02487 1.01396 1.00831 3.12793 -1.11642 -1.01750 1.10212 3.14095 -3.09303 1.05314 -0.98738 -0.95804 -3.09506 1.14760 1.06004 -1.07698 -3.11750 3.14131 -0.94714 1.07272 1.00100 -3.08746 -1.06760 -1.01660 1.17813 -3.08519 -2.95679 0.19963 -0.79070 2.36572 1.19402 -1.93274 -3.12294 -1.02940 1.07039 1.08024 -3.10940 -1.00961 -1.10520 0.98835 3.08813 -3.11775 1.08047 -1.03101 -1.07320 3.12502 1.01354 1.12690 -0.95806 -3.06955 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 -0.00015 -0.00016 -0.00016 -0.00016 -0.00019 -0.00019 -0.00019 2.64307 2.85409 2.36944 2.79368 1.93823 1.93662 2.92027 2.91826 2.09785 2.09871 2.91896 2.09794 2.09773 2.91220 2.09097 2.09289 2.91420 2.09235 2.10042 2.87476 2.09086 2.09608 2.11488 2.09291 2.89189 2.90144 2.09050 2.08854 2.08512 2.08668 2.08928 2.08391 2.08738 2.04397 1.98081 1.99796 1.94943 1.97072 1.90525 1.90514 1.91399 1.91059 1.85451 1.97303 1.90582 1.90597 1.91298 1.90802 1.85423 1.95880 1.92025 1.91500 1.90718 1.90967 1.84973 1.97344 1.92654 1.90605 1.88961 1.90509 1.85954 1.97591 1.94427 1.92552 1.89151 1.87802 1.84260 1.93249 1.98813 1.88386 1.89483 1.90048 1.86117 2.15261 1.92580 2.20467 1.83690 1.89890 1.86674 1.99074 1.94605 1.91820 1.91923 1.93510 1.93066 1.89320 1.89246 1.89215 1.91891 1.93238 1.92911 1.88782 1.89092 1.90372 0.00255 -3.12475 2.68764 -1.45529 0.61590 1.04381 -1.09757 3.12245 -2.97316 1.16864 -0.89452 3.14136 -1.00743 1.01321 1.00765 -3.14114 -1.12049 -1.01255 1.12184 -3.14070 -3.13272 1.02289 -1.00566 -1.00392 -3.13150 1.12313 1.02426 -1.10332 -3.13187 3.13858 -1.02499 1.01384 1.00819 3.12781 -1.11655 -1.01761 1.10201 3.14083 -3.09281 1.05336 -0.98715 -0.95779 -3.09481 1.14786 1.06028 -1.07673 -3.11725 3.14125 -0.94721 1.07267 1.00094 -3.08752 -1.06764 -1.01665 1.17807 -3.08524 -2.95688 0.19954 -0.79077 2.36564 1.19392 -1.93285 -3.12330 -1.02972 1.07004 1.07988 -3.10972 -1.00996 -1.10551 0.98808 3.08784 -3.11790 1.08033 -1.03116 -1.07337 3.12486 1.01337 1.12670 -0.95825 -3.06974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000770 0.000200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.800384e-09 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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 10 11 10 9 27 28 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 24 25 12 13 26 29 30 31 32 33 34 1.3987 1.5104 1.2539 1.4783 1.0257 1.0248 1.5453 1.5443 1.1101 1.1106 1.5447 1.1102 1.1101 1.5411 1.1065 1.1075 1.5421 1.1072 1.1115 1.5213 1.1064 1.1092 1.1191 1.1075 1.5303 1.5354 1.1062 1.1052 1.1034 1.1042 1.1056 1.1028 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 A58 A59 A60 A61 10 9 9 27 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 3 3 3 7 7 24 1 1 2 1 1 1 12 12 13 11 11 11 29 29 30 11 11 11 32 32 33 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 27 28 28 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 2 8 8 12 13 26 13 26 26 29 30 31 30 31 31 32 33 34 33 34 34 117.1095 113.4946 114.4768 111.6966 112.9141 109.1625 109.1559 109.6636 109.4691 106.2559 113.0461 109.1952 109.204 109.6063 109.3217 106.2395 112.231 110.0212 109.7228 109.2727 109.4157 105.9822 113.0693 110.3827 109.2088 108.2666 109.154 106.5439 113.2106 111.398 110.3233 108.376 107.6026 105.5744 110.7246 113.9118 107.9375 108.5646 108.8894 106.6365 123.3354 110.3409 126.318 105.2467 108.7975 106.9544 114.0634 111.4995 109.9059 109.9627 110.8726 110.6218 108.4714 108.4295 108.4117 109.9461 110.7181 110.5294 108.1632 108.3414 109.0746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 11 11 10 10 10 27 27 27 28 28 28 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 1 1 1 13 13 13 26 26 26 1 1 1 12 12 12 26 26 1 1 1 1 1 3 3 3 3 3 3 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 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 10 10 11 11 11 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 8 12 13 26 7 24 25 7 24 25 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 3 24 25 3 24 25 3 24 25 1 2 1 2 1 2 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 0.1428 -179.0377 153.984 -83.3862 35.2842 59.8129 -62.8788 178.9109 -170.3351 66.9732 -51.2371 179.99 -57.718 58.0563 57.7378 -179.9702 -64.1959 -58.0113 64.2806 -179.9451 -179.4966 58.6034 -57.6248 -57.5258 -179.4258 64.3461 58.681 -63.219 -179.4471 179.834 -58.7208 58.0956 57.7721 179.2174 -63.9663 -58.2983 63.1469 179.9632 -177.2176 60.3405 -56.5729 -54.8918 -177.3337 65.7529 60.7356 -61.7064 -178.6198 179.9841 -54.2672 61.4623 57.3529 -176.8983 -61.1689 -58.2467 67.502 -176.7685 -169.4118 11.4379 -45.3038 135.5459 68.4124 -110.7379 -178.9315 -58.9801 61.3287 61.8932 -178.1554 -57.8466 -63.3232 56.6282 176.937 -178.6341 61.9065 -59.0726 -61.4901 179.0505 58.0715 64.5664 -54.893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,11,10,3,2,1/E:(1,2)/CRV:10.3,12.1/rA:34OO1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s1;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s3;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308872 0.000000 9.872013 8.994689 0.000000 4.895062 4.321341 4.978141 0.000000 6.206124 5.187629 3.807895 1.530074 0.000000 3.713181 2.799918 6.297691 1.531411 2.526841 0.000000 7.421497 6.642534 2.450998 2.527286 1.530261 3.888030 0.000000 2.355218 2.413707 7.519447 2.541593 3.894393 1.525719 5.068772 0.000000 8.715073 7.660497 1.458051 3.883850 2.522888 5.049726 1.527778 6.382118 0.000000 1.363693 1.224273 8.805537 3.887465 5.049354 2.522623 6.374200 1.508617 7.572207 0.000000 1.431015 2.781769 11.037572 6.099948 7.326035 4.822101 8.600414 3.617058 9.838129 2.363653 0.000000 2.407119 4.247926 12.178895 7.218980 8.555618 6.076927 9.733165 4.707084 11.052903 3.668251 1.521082 0.000000 2.407308 3.075952 10.855790 6.107868 7.228841 4.882954 8.482988 3.907357 9.663339 2.843290 1.521146 2.520266 0.000000 5.013499 4.744993 5.097444 1.096666 2.162243 2.160119 2.747438 2.782503 4.176572 4.169724 6.152225 7.183789 5.982677 0.000000 5.038113 4.763515 5.108270 1.096700 2.160977 2.161485 2.766651 2.764976 4.172999 4.184433 6.369165 7.351952 6.602011 1.765404 0.000000 6.398284 5.168986 4.093643 2.159536 1.096804 2.763203 2.161575 4.176526 2.740190 5.179604 7.528373 8.793875 7.579956 3.066422 2.497508 0.000000 6.365645 5.125888 4.102411 2.161583 1.096769 2.744955 2.159698 4.178262 2.760715 5.149848 7.329066 8.641136 7.029425 2.518101 3.066954 1.765105 0.000000 4.033739 2.745140 6.469178 2.161476 2.739964 1.097508 4.173129 2.154865 5.150551 2.771618 5.123806 6.415205 5.378514 3.065802 2.518848 2.520442 3.043999 0.000000 3.983630 2.715004 6.471527 2.158568 2.755949 1.097468 4.168192 2.157012 5.168854 2.736749 4.836756 6.202183 4.587358 2.498039 3.064836 3.103084 2.517756 1.758484 0.000000 7.503545 6.919276 2.691761 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0.26321 0.51678 0.26777 0.51589 0.26248 0.51926 0.29433 0.51291 0.24252 0.51178 0.24202 0.52455 0.28747 0.52165 0.26006 0.51955 0.25406 0.51135 0.24119 0.51268 0.22823 0.51239 0.27412 0.51304 0.25325 0.51227 0.26656 0.51257 0.26361 0.51359 0.22229 0.51168 0.26772 0.4531 0.8315 -0.4042 1.0296 -68.7919 -87.1154 -81.3775 7.2477 14.5517 -3.4088 10.3030 -8.0205 -2.2826 7.2477 14.5517 -3.4088 44.4324 3.2919 -11.4771 -4.5204 -41.0403 -64.2337 16.9618 -1.9980 -0.0881 12.5051 -6662.8321 -367.0603 -288.6476 220.1997 510.4874 -5.4687 -0.8687 -28.4065 3.5575 -1350.4477 -1371.2513 -101.5112 -103.9458 6.2404 3.0334 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 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,11,10,3,2,1/E:(1,2)/CRV:10.3,12.1/rA:34OO1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s1;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s3;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335772 0.000000 10.016601 9.226331 0.000000 4.955846 4.433803 5.062751 0.000000 6.302455 5.358269 3.872091 1.545343 0.000000 3.770241 2.909591 6.408129 1.544283 2.575117 0.000000 7.531848 6.822785 2.485387 2.577389 1.544653 3.956871 0.000000 2.397850 2.479075 7.624048 2.561354 3.945813 1.541078 5.138718 0.000000 8.859502 7.887602 1.478335 3.956524 2.575052 5.150167 1.542126 6.482781 0.000000 1.398653 1.253852 8.942677 3.926296 5.131350 2.556769 6.470099 1.521263 7.706197 0.000000 1.510355 2.791781 11.394368 6.346456 7.604145 5.031216 8.913590 3.810361 10.178179 2.482472 0.000000 2.416334 4.191458 12.360981 7.306244 8.681181 6.150282 9.878950 4.754190 11.232117 3.679263 1.530313 0.000000 2.476487 3.297723 11.823055 6.884983 8.032245 5.529914 9.380915 4.495354 10.570061 3.198169 1.535371 2.572024 0.000000 5.047737 4.919468 5.177044 1.110135 2.178699 2.184255 2.801973 2.789427 4.241779 4.226256 6.494387 7.376222 6.913896 0.000000 5.115726 4.801198 5.178107 1.110591 2.178952 2.182082 2.804198 2.795710 4.241538 4.200687 6.532742 7.325844 7.287207 1.776530 0.000000 6.511346 5.268925 4.172857 2.179161 1.110185 2.799607 2.183876 4.236001 2.807468 5.242110 7.714882 8.828009 8.228734 3.093913 2.533745 0.000000 6.458930 5.378212 4.170467 2.179188 1.110068 2.802362 2.180109 4.232588 2.807072 5.263649 7.683442 8.870653 7.901269 2.533102 3.094232 1.775961 0.000000 4.100437 2.737099 6.605421 2.186132 2.817734 1.106494 4.258183 2.173683 5.282918 2.765001 5.187577 6.344939 5.803728 3.101917 2.540730 2.586416 3.140515 0.000000 4.028210 2.942052 6.594942 2.183059 2.805837 1.107509 4.248358 2.176285 5.271321 2.812832 5.150414 6.415783 5.339290 2.547048 3.098753 3.121236 2.576052 1.767975 0.000000 7.613204 7.165395 2.695934 2.827401 2.191627 4.266443 1.107222 5.276946 2.162053 6.675921 9.039379 9.951440 9.421340 2.596996 3.148497 3.105577 2.543856 4.809160 4.463374 0.000000 7.635507 7.064741 2.718627 2.805872 2.179707 4.245076 1.111496 5.257407 2.176781 6.637853 9.044517 9.890653 9.677561 3.126302 2.573846 2.538382 3.096080 4.448918 4.782700 1.778267 0.000000 2.537170 3.234772 7.748231 2.836054 4.272988 2.200752 5.302167 1.106434 6.703996 2.144687 4.002905 4.817465 4.484940 2.609624 3.169733 4.804811 4.455867 3.104480 2.545934 5.206510 5.486128 0.000000 2.703046 3.106659 7.703417 2.791098 4.241492 2.189204 5.257709 1.109196 6.666659 2.136615 4.110811 4.775846 5.085077 3.100118 2.565875 4.445899 4.774557 2.555712 3.099978 5.449026 5.139406 1.764516 0.000000 8.972562 7.780661 2.186135 4.215535 2.766340 5.225695 2.174761 6.629194 1.119149 7.740012 10.220840 11.310935 10.674811 4.752906 4.417852 2.534301 3.080925 5.120556 5.397631 3.082353 2.548962 7.023242 6.772410 0.000000 8.990640 7.933367 2.102516 4.256066 2.823921 5.290693 2.170395 6.678489 1.107520 7.819042 10.260896 11.398747 10.493556 4.432552 4.786111 3.166874 2.601561 5.494713 5.177449 2.488613 3.086959 6.830821 7.033285 1.785727 0.000000 2.116460 2.443894 11.441305 6.461082 7.608035 5.057586 8.983834 4.028938 10.170584 2.573193 1.106244 2.192374 2.176635 6.788375 6.613647 7.559189 7.713599 4.975018 5.212645 9.240922 9.091428 4.489912 4.277823 10.092038 10.278730 0.000000 10.139101 9.444154 1.025662 5.220145 4.187953 6.624892 2.742262 7.747681 2.108653 9.106191 11.540545 12.420851 12.091382 5.387399 5.114309 4.399574 4.713017 6.770845 6.970460 3.036484 2.541110 7.911917 7.679298 2.556105 2.990379 11.572028 0.000000 10.908143 10.005387 1.024808 5.966833 4.673462 7.242627 3.405671 8.522070 2.119225 9.794803 12.257608 13.272631 12.633506 6.095599 6.141264 4.886377 4.827909 7.393698 7.345012 3.609993 3.708037 8.658680 8.648902 2.592974 2.405252 12.277371 1.696875 0.000000 3.397307 4.863662 13.380360 8.319632 9.651855 7.094559 10.895862 5.761027 12.216520 4.563563 2.172142 1.105208 2.844624 8.421823 8.361022 9.749151 9.802217 7.215586 7.297887 10.994380 10.924614 5.861813 5.815608 12.256496 12.357548 2.555142 13.453851 14.277195 0.000000 2.650141 4.371643 12.175838 7.179869 8.581447 6.121768 9.715610 4.706189 11.093244 3.794249 2.182333 1.103399 3.523852 7.325511 7.035675 8.667653 8.905157 6.230681 6.567920 9.844348 9.606636 4.890230 4.476788 11.129237 11.365110 2.525583 12.147384 13.111490 1.792126 0.000000 2.666858 4.775456 12.415498 7.406937 8.840146 6.377476 9.950783 4.909667 11.353040 4.056195 2.179785 1.104224 2.823070 7.311831 7.449721 9.118480 9.006891 6.746997 6.609473 9.901326 9.980008 4.722699 4.956650 11.538071 11.497562 3.107389 12.486623 13.342834 1.792323 1.790655 0.000000 3.442630 4.091243 12.868049 7.939889 9.052335 6.545461 10.431064 5.542767 11.589567 4.172598 2.176669 2.842570 1.105603 8.005482 8.327846 9.192006 8.902263 6.729335 6.336747 10.499909 10.726800 5.581688 6.083202 11.652235 11.497598 2.544380 13.140809 13.664387 2.668771 3.851547 3.193546 0.000000 2.745505 2.785634 11.242124 6.443110 7.440839 5.025697 8.847364 4.259348 9.937189 2.967454 2.184358 3.521130 1.102762 6.526581 6.972831 7.607623 7.202226 5.263550 4.665982 8.926438 9.238036 4.331010 5.024307 10.013600 9.785273 2.492320 11.577493 12.001914 3.847061 4.351141 3.827500 1.788452 0.000000 2.720175 3.993982 11.864278 6.978696 8.185836 5.764545 9.441677 4.650384 10.680124 3.612855 2.183347 2.824798 1.104594 6.830837 7.406958 8.523151 8.028681 6.226177 5.542848 9.352609 9.760216 4.371661 5.257879 10.897680 10.577039 3.096054 12.147704 12.689306 3.200414 3.826687 2.626294 1.791949 1.797877 0.000000 3.3181262 0.1638845 0.1607133 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= 165 165 165 165 165 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6034 LenP2D= 19421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.85D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.656392342568 -597.800159195044 -0.143766852475 -597.933487981980 -0.133328786937 -596.928515136943 1.004972845037 -597.949332706180 -1.020817569237 -598.061581878853 -0.112249172672 -598.062981085181 -0.001399206328 -598.063279498361 -0.000298413180 -598.063311983269 -0.000032484908 -598.063315695957 -0.000003712689 -598.063315056882 0.000000639076 -598.063315909143 -0.000000852261 -598.063315927145 -0.000000018003 -598.063315937986 -0.000000010840 -598.063315938480 -0.000000000494 -598.063315938500 -0.000000000020 -598.063315938498 0.000000000002 -598.063315938 17 5.959025588912e+02 -2.980963603526e+03 9.937448193221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383431. IVT= 109778 IEndB= 109778 NGot= 4160749568 MDV= 4049954910 LenX= 4049954910 LenY= 4049924885 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78263942e-01 3.27121399e-01 -1.59042914e-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 32 33 34 8 8 7 6 6 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 1 1 1 1 -0.003298560 0.026156363 -0.004285117 0.010064152 -0.042189599 -0.000210587 -0.013722401 0.005469861 0.005354043 0.004430910 -0.008361058 -0.000990034 -0.000145023 0.009770248 -0.000095280 -0.000908170 0.001552774 -0.001308674 0.000389782 -0.010907669 0.001139949 -0.004687820 -0.004864089 -0.001904064 0.004702566 0.004469953 0.000563903 -0.032134154 0.026308115 -0.006033139 0.035816274 -0.015708706 0.008087316 -0.004748557 0.008490077 -0.005693201 -0.001259347 -0.004433106 0.009415804 -0.000359183 0.005188147 0.006474966 -0.001279994 0.006128909 -0.005615361 0.000039765 -0.004964078 -0.006321392 0.000893779 -0.005609988 0.005277075 -0.000164649 -0.004304667 -0.004229204 0.000895379 -0.004696754 0.003856089 -0.002403849 0.002797388 0.005349289 -0.001286934 0.005976162 -0.005900438 0.001993075 0.007740510 0.002727806 0.000580457 0.008764258 -0.003029686 0.008271835 -0.010694909 -0.011220984 0.001689042 -0.004194934 0.005624326 0.000203834 -0.007817457 -0.002711704 0.000487845 0.011827095 -0.004712611 -0.011613453 -0.004115862 0.006019512 0.003777002 -0.003709155 0.002167150 0.002132450 0.000670330 -0.006213423 -0.001089216 0.004611961 0.004952705 0.005343633 -0.000960355 0.002211802 -0.003003509 -0.005500613 -0.001621883 0.000393039 0.007110849 0.002875046 0.042189599 0.009121503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -598.083042572203 -598.083063539651 -0.000020967447 -598.083063511795 0.000000027856 -598.083063590537 -0.000000078743 -598.083063609593 -0.000000019056 -598.083063614508 -0.000000004915 -598.083063614673 -0.000000000165 -598.083063614700 -0.000000000026 -598.083063615 8 5.950065637585e+02 -2.943864061442e+03 9.759035778752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383431. IVT= 109778 IEndB= 109778 NGot= 4160749568 MDV= 4049954910 LenX= 4049954910 LenY= 4049924885 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -18.794231 -18.752836 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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 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85925 0.95110 0.90919 0.97748 1.18463 1.24585 0.16117 0.38725 0.46932 1.13253 0.85917 0.97544 0.85699 1.30847 1.04985 1.01959 0.44755 0.22070 0.37722 1.15932 0.83120 0.83272 0.76704 0.91790 1.03282 1.12245 0.17521 0.32083 0.41116 1.17431 0.81423 0.72337 0.62002 0.85916 0.87849 0.91485 0.04311 0.13900 0.19540 1.17430 0.81424 0.72304 0.62043 0.85787 0.87886 0.91667 0.04923 0.14191 0.19477 1.17428 0.81426 0.72338 0.61718 0.84543 0.88380 0.93113 0.04783 0.11224 0.22541 1.17431 0.81422 0.72615 0.60351 0.85636 0.87772 0.91967 0.04414 0.14179 0.19897 1.17424 0.81415 0.72474 0.65205 0.85412 0.89925 0.93268 0.08123 0.16042 0.23028 1.17436 0.81430 0.73100 0.61633 0.81024 0.86835 0.93453 0.06059 0.13399 0.25063 1.17469 0.81391 0.80640 0.25924 0.86372 0.84584 0.71105 0.04127 0.06906 0.17215 1.17451 0.81409 0.75095 0.53259 0.69001 0.89696 0.93397 0.01165 0.06358 0.09397 1.17423 0.81432 0.72666 0.68941 0.89795 0.88987 0.92914 0.17322 0.16039 0.23001 1.17424 0.81434 0.72742 0.68198 0.92614 0.92237 0.86877 0.21837 0.21489 0.13421 0.51372 0.29359 0.51355 0.29924 0.51338 0.29569 0.51329 0.29543 0.51180 0.26802 0.51272 0.27776 0.51193 0.27050 0.51353 0.30641 0.50766 0.24729 0.50637 0.25210 0.51459 0.30704 0.51647 0.27673 0.51332 0.25618 0.50323 0.23888 0.50376 0.22459 0.50803 0.28464 0.50943 0.25965 0.50858 0.26826 0.50799 0.28063 0.50902 0.23786 0.50831 0.27296 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 32 33 34 O O N C C 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 H H H H -0.277659 -0.247511 -0.570653 -0.361931 -0.371321 -0.374954 -0.356832 -0.523160 -0.394301 0.242662 0.037707 -0.685197 -0.682729 0.192689 0.187209 0.190930 0.191277 0.220184 0.209513 0.217571 0.180059 0.245051 0.241526 0.178373 0.206802 0.230499 0.257895 0.271649 0.207337 0.230922 0.223168 0.211380 0.253121 0.218727 0.00000 1.36341201e-01 3.30327017e-01 -2.36318398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3465 0.8396 -0.6007 1.0890 -64.7682 -87.4352 -79.8254 7.0863 8.5680 -3.5982 12.5747 -10.0923 -2.4824 7.0863 8.5680 -3.5982 34.4441 0.1955 -22.3432 1.1950 -41.0669 -54.9517 8.3743 -0.4493 -6.6677 10.9154 -6921.8892 -394.2688 -254.3610 234.1366 209.7687 17.5755 17.1746 -164.4486 21.6143 -1477.8392 -1396.2121 -97.1069 -99.7102 -37.5808 3.1342 0 -598.0830636 8.181E-9 4.107E-6 9.3489984,-7.5033624,-1.845636,5.2685133,6.370132,-2.6751557 C01 [X(C10H21N1O2)] 0.1363412 0.330327 -0.2363184 @ 0.000015869 -0.000001716 0.000004515 0.000000667 0.000003428 -0.000002883 -0.000001690 0.000004374 0.000006417 -0.000000306 -0.000002521 0.000001127 0.000000007 0.000002506 -0.000000961 0.000002159 0.000005505 -0.000004000 0.000002999 -0.000001398 0.000001822 -0.000000764 -0.000005246 0.000001540 0.000004018 -0.000006235 -0.000004020 -0.000006150 -0.000002666 -0.000005183 -0.000020244 0.000005249 -0.000005727 0.000005381 0.000005022 0.000000245 0.000003032 -0.000005405 -0.000001045 0.000000090 -0.000001271 0.000004178 0.000000820 0.000002939 0.000003608 -0.000001397 0.000002478 -0.000002942 0.000000636 -0.000003226 -0.000003135 0.000000358 0.000001386 -0.000002679 -0.000001319 -0.000002948 -0.000002647 -0.000000491 -0.000003343 0.000004239 -0.000000015 0.000002880 0.000003877 0.000000713 -0.000000972 0.000003890 0.000000149 0.000005432 0.000004743 -0.000001828 0.000002673 -0.000002346 0.000000341 -0.000002557 -0.000003382 0.000001400 0.000002504 -0.000002101 0.000000168 0.000001647 0.000002378 -0.000000880 -0.000002961 -0.000001616 -0.000000587 0.000003163 0.000003122 -0.000000140 0.000003738 0.000005329 -0.000003233 -0.000000999 0.000006543 -0.000000918 -0.000003250 -0.000005911 -0.000000515 -0.000003044 -0.000006909 0.000001670 -0.000005166 -0.000000085 166.11249999999995 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,11,10,3,2,1/E:(1,2)/CRV:10.3,12.1/rA:34OO1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s1;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s3;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000024629 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,11,10,3,2,1/E:(1,2)/CRV:10.3,12.1/rA:34OO1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s1;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s3;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31832.inp" -scrdir="/scratch/" chk=000024629-Freq.chk nprocshared=8 mem=31GB #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 000024629 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 16 16 14 12 12 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 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| 0.000224 0.000060 0.097394 0.029277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.486113e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.8708303678 172 396 172 52 52 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 34 34 34 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 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,11,10,3,2,1/E:(1,2)/CRV:10.3,12.1/rA:34OO1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s1;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s3;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335773 0.000000 10.016602 9.226332 0.000000 4.955847 4.433803 5.062751 0.000000 6.302456 5.358269 3.872091 1.545343 0.000000 3.770242 2.909592 6.408128 1.544283 2.575117 0.000000 7.531849 6.822786 2.485387 2.577389 1.544653 3.956871 0.000000 2.397850 2.479075 7.624048 2.561355 3.945814 1.541079 5.138718 0.000000 8.859502 7.887601 1.478335 3.956524 2.575051 5.150166 1.542126 6.482781 0.000000 1.398653 1.253852 8.942678 3.926297 5.131350 2.556770 6.470100 1.521263 7.706197 0.000000 1.510355 2.791781 11.394367 6.346456 7.604145 5.031216 8.913590 3.810360 10.178178 2.482472 0.000000 2.416334 4.191458 12.360981 7.306244 8.681181 6.150282 9.878950 4.754189 11.232117 3.679263 1.530313 0.000000 2.476487 3.297722 11.823055 6.884983 8.032245 5.529914 9.380916 4.495353 10.570061 3.198169 1.535372 2.572025 0.000000 5.047738 4.919469 5.177043 1.110134 2.178699 2.184254 2.801973 2.789427 4.241778 4.226256 6.494387 7.376223 6.913896 0.000000 5.115726 4.801198 5.178107 1.110591 2.178952 2.182081 2.804198 2.795710 4.241538 4.200687 6.532741 7.325845 7.287207 1.776530 0.000000 6.511346 5.268925 4.172857 2.179161 1.110185 2.799607 2.183876 4.236001 2.807468 5.242110 7.714881 8.828009 8.228734 3.093913 2.533745 0.000000 6.458930 5.378212 4.170468 2.179188 1.110068 2.802361 2.180110 4.232588 2.807072 5.263649 7.683442 8.870653 7.901268 2.533101 3.094231 1.775962 0.000000 4.100438 2.737100 6.605421 2.186132 2.817734 1.106494 4.258183 2.173683 5.282917 2.765001 5.187577 6.344939 5.803728 3.101916 2.540730 2.586415 3.140515 0.000000 4.028211 2.942052 6.594942 2.183059 2.805837 1.107510 4.248359 2.176286 5.271320 2.812832 5.150414 6.415784 5.339290 2.547049 3.098753 3.121236 2.576051 1.767975 0.000000 7.613204 7.165395 2.695934 2.827400 2.191627 4.266442 1.107222 5.276946 2.162053 6.675921 9.039378 9.951439 9.421340 2.596996 3.148497 3.105577 2.543856 4.809160 4.463374 0.000000 7.635507 7.064740 2.718628 2.805871 2.179707 4.245075 1.111495 5.257407 2.176781 6.637853 9.044516 9.890653 9.677560 3.126301 2.573846 2.538382 3.096080 4.448918 4.782700 1.778267 0.000000 2.537171 3.234772 7.748231 2.836054 4.272988 2.200752 5.302167 1.106433 6.703996 2.144688 4.002905 4.817465 4.484940 2.609624 3.169733 4.804811 4.455866 3.104480 2.545934 5.206509 5.486127 0.000000 2.703047 3.106660 7.703417 2.791099 4.241492 2.189205 5.257709 1.109197 6.666659 2.136616 4.110811 4.775846 5.085078 3.100118 2.565875 4.445899 4.774557 2.555712 3.099979 5.449026 5.139406 1.764517 0.000000 8.972563 7.780661 2.186135 4.215535 2.766340 5.225695 2.174762 6.629195 1.119149 7.740012 10.220839 11.310935 10.674811 4.752906 4.417852 2.534302 3.080926 5.120556 5.397631 3.082353 2.548963 7.023242 6.772410 0.000000 8.990641 7.933367 2.102515 4.256066 2.823921 5.290693 2.170395 6.678490 1.107519 7.819043 10.260896 11.398748 10.493556 4.432551 4.786111 3.166875 2.601562 5.494713 5.177449 2.488613 3.086960 6.830821 7.033285 1.785726 0.000000 2.116461 2.443894 11.441305 6.461082 7.608035 5.057587 8.983834 4.028938 10.170584 2.573193 1.106244 2.192374 2.176635 6.788375 6.613647 7.559189 7.713599 4.975018 5.212646 9.240922 9.091428 4.489912 4.277823 10.092039 10.278730 0.000000 10.139102 9.444155 1.025662 5.220145 4.187953 6.624892 2.742262 7.747682 2.108654 9.106191 11.540545 12.420851 12.091382 5.387399 5.114310 4.399574 4.713018 6.770845 6.970460 3.036485 2.541111 7.911918 7.679299 2.556105 2.990378 11.572029 0.000000 10.908144 10.005387 1.024808 5.966833 4.673463 7.242626 3.405671 8.522071 2.119226 9.794803 12.257608 13.272631 12.633506 6.095599 6.141264 4.886377 4.827909 7.393698 7.345012 3.609993 3.708038 8.658680 8.648902 2.592974 2.405251 12.277371 1.696875 0.000000 3.397307 4.863662 13.380360 8.319632 9.651855 7.094560 10.895862 5.761027 12.216520 4.563563 2.172142 1.105208 2.844625 8.421823 8.361022 9.749151 9.802217 7.215586 7.297887 10.994380 10.924614 5.861813 5.815608 12.256496 12.357548 2.555142 13.453852 14.277195 0.000000 2.650141 4.371643 12.175839 7.179870 8.581448 6.121768 9.715610 4.706189 11.093244 3.794249 2.182333 1.103399 3.523852 7.325512 7.035676 8.667653 8.905157 6.230681 6.567921 9.844348 9.606636 4.890231 4.476789 11.129237 11.365111 2.525583 12.147385 13.111491 1.792125 0.000000 2.666858 4.775456 12.415499 7.406938 8.840146 6.377477 9.950783 4.909667 11.353040 4.056195 2.179785 1.104224 2.823070 7.311831 7.449721 9.118480 9.006891 6.746998 6.609473 9.901326 9.980008 4.722699 4.956651 11.538071 11.497563 3.107389 12.486624 13.342834 1.792323 1.790655 0.000000 3.442630 4.091243 12.868049 7.939890 9.052335 6.545461 10.431065 5.542766 11.589567 4.172598 2.176669 2.842570 1.105603 8.005482 8.327846 9.192006 8.902263 6.729335 6.336748 10.499909 10.726799 5.581689 6.083203 11.652236 11.497598 2.544380 13.140809 13.664388 2.668770 3.851547 3.193546 0.000000 2.745506 2.785634 11.242124 6.443111 7.440840 5.025698 8.847365 4.259348 9.937189 2.967455 2.184359 3.521131 1.102761 6.526582 6.972832 7.607623 7.202226 5.263550 4.665983 8.926438 9.238036 4.331011 5.024308 10.013600 9.785274 2.492321 11.577493 12.001914 3.847061 4.351142 3.827501 1.788452 0.000000 2.720174 3.993981 11.864278 6.978696 8.185836 5.764545 9.441677 4.650383 10.680123 3.612855 2.183346 2.824798 1.104594 6.830837 7.406958 8.523151 8.028680 6.226177 5.542848 9.352609 9.760215 4.371660 5.257879 10.897680 10.577039 3.096054 12.147703 12.689306 3.200413 3.826687 2.626294 1.791950 1.797877 0.000000 C10H21NO2 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 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,13,4,5,6,7,8,9,11,10,3,2,1/E:(1,2)/CRV:10.3,12.1/rA:34OO1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s1;s11;s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s3;s3;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.3181255 0.1638845 0.1607133 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= 7260 NPrTT= 35847 LenC2= 6034 LenP2D= 19421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.85D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.693442721788 -597.826451663209 -0.133008941421 -597.914675380580 -0.088223717371 -597.168719463573 0.745955917007 -598.012957578068 -0.844238114496 -598.071805761881 -0.058848183813 -598.082548727916 -0.010742966035 -598.083099342796 -0.000550614880 -598.083141789591 -0.000042446795 -598.083009111758 0.000132677833 -598.083008865781 0.000000245977 -598.083009242657 -0.000000376876 -598.083009302477 -0.000000059820 -598.083009318025 -0.000000015547 -598.083009319415 -0.000000001390 -598.083009319466 -0.000000000052 -598.083009319467 -0.000000000001 -598.083009319 17 5.950066447106e+02 -2.943863985113e+03 9.759035007153e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383723. IVT= 110070 IEndB= 110070 NGot= 4160749568 MDV= 4049954618 LenX= 4049954618 LenY= 4049924593 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283571. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.24D-15 1.00D-09 XBig12= 1.16D+02 3.99D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 4.88D+01 1.58D+00. 102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 1.11D-01 4.01D-02. 101 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 4.62D-05 6.66D-04. 42 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 1.74D-09 4.68D-06. 3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 6.29D-14 3.32D-08. 1 vectors produced by pass 6 Test12= 6.24D-15 1.00D-09 XBig12= 5.29D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 453 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.896 1.515 110.423 -1.148 -1.508 97.134 197.149 3.267 197.080 -2.134 -14.509 166.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT905.700S 2017-04-28T13:08:40.000+02:00 -18.79423 -18.75284 -13.96434 -10.02068 -9.95933 -9.91187 -9.90745 -9.89087 -9.88991 -9.88823 -9.88820 -9.88579 -9.88221 -0.99588 -0.91998 -0.78922 -0.73300 -0.71802 -0.69054 -0.64051 -0.62639 -0.58485 -0.54618 -0.51831 -0.51274 -0.48753 -0.43993 -0.43598 -0.42958 -0.41139 -0.40411 -0.39718 -0.39319 -0.37712 -0.36651 -0.35944 -0.34679 -0.34395 -0.33908 -0.33644 -0.31542 -0.31421 -0.30598 -0.30250 -0.28591 -0.28249 -0.28177 -0.27285 -0.27236 -0.24799 -0.21961 -0.16651 -0.03795 0.06173 0.06944 0.08164 0.08930 0.09572 0.11087 0.11344 0.11449 0.11922 0.13439 0.14411 0.14717 0.14956 0.15146 0.15519 0.16611 0.17115 0.17696 0.17979 0.18530 0.18665 0.19086 0.19599 0.20062 0.20333 0.21018 0.21290 0.22659 0.23272 0.24289 0.24875 0.25931 0.26736 0.26930 0.27465 0.28501 0.28742 0.29592 0.30732 0.31048 0.32579 0.32963 0.33596 0.35184 0.35450 0.36117 0.36556 0.38435 0.40023 0.41118 0.41958 0.43686 0.44444 0.45425 0.48028 0.48535 0.49087 0.50060 0.51293 0.51501 0.52642 0.54298 0.57886 0.61159 0.63651 0.68700 0.72144 0.74975 0.78625 0.82690 0.83683 0.84961 0.85747 0.87236 0.91466 0.93545 0.94858 0.95513 0.96053 0.96658 0.98158 0.99497 1.00626 1.01134 1.01984 1.02676 1.05963 1.08089 1.09562 1.10452 1.11826 1.13309 1.14903 1.15875 1.16216 1.18779 1.20700 1.23702 1.25454 1.26722 1.27819 1.36784 1.43965 1.52740 1.66836 1.74802 22.40952 22.48158 22.51507 22.57451 22.61754 22.62489 22.62976 22.66158 22.68207 22.68882 31.47489 41.52206 41.55211 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 32 33 34 O O N C C 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 H H H H -0.277561 -0.247446 -0.570649 -0.361872 -0.371298 -0.374957 -0.356756 -0.523037 -0.394310 0.242445 0.037614 -0.685034 -0.682780 0.192658 0.187184 0.190906 0.191257 0.220169 0.209509 0.217544 0.180038 0.245021 0.241509 0.178366 0.206804 0.230554 0.257891 0.271648 0.207291 0.230902 0.223112 0.211391 0.253147 0.218740 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.277561 -0.247446 -0.041110 0.017970 0.010865 0.054721 0.040826 -0.036507 -0.009140 0.242445 0.268167 -0.023730 0.000499 0.00000 -1.25596817e-01 -3.81555269e-01 -1.48689944e-01 1.64896141e+02 1.51503176e+00 1.10423490e+02 -1.14817960e+00 -1.50763373e+00 9.71343750e+01 -32.4052 -20.3100 -2.1568 -0.0003 0.0006 0.0007 10.5561 29.4367 43.7198 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 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|A|A|A|A|A|A|A|A|A -28.9369 28.4863 43.2225 45.2668 60.4086 80.5901 101.9230 116.4222 130.4164 151.3703 178.6210 188.9473 200.5768 231.6691 239.8688 282.1896 325.9403 384.9615 415.5124 417.4026 453.1461 501.5447 558.9794 609.7122 678.5791 722.8966 743.3167 772.9336 789.5971 866.8621 875.9781 919.5826 925.3733 941.3612 946.3415 974.6341 1014.4249 1040.8224 1071.0021 1078.3663 1095.4413 1097.3875 1106.8739 1120.8198 1135.0713 1156.3678 1183.5280 1197.2311 1215.6931 1244.9930 1261.3572 1279.5583 1287.9714 1289.7923 1292.7450 1316.6993 1330.0257 1336.2173 1355.7240 1364.0851 1379.3928 1385.3973 1395.7429 1438.9521 1456.2331 1461.9307 1463.6853 1464.9281 1471.7065 1472.3543 1483.6115 1486.4029 1492.0926 1634.7534 1639.1474 2861.3783 2950.6003 2953.7461 2961.4436 2981.0604 2988.4116 2988.9780 2992.0859 2992.9209 3004.6447 3013.2558 3023.8710 3032.4100 3043.9372 3061.5785 3083.2246 3092.1400 3098.0231 3103.9526 3449.2670 3576.6066 2.1168 3.3244 3.8248 2.3660 4.0522 2.2106 3.5487 2.5601 2.2676 2.2766 3.8072 1.0682 2.4813 1.1559 1.2838 3.7126 2.7491 3.7134 2.9827 3.2099 2.6452 2.9143 2.8036 1.2844 5.6206 1.0907 1.1342 3.6814 1.2364 1.3117 3.6457 3.5023 1.2100 1.4229 1.8057 1.5357 4.4491 2.3831 2.8923 2.0110 2.6344 2.0982 1.6899 1.7128 2.5379 2.0403 1.9060 1.5400 1.3456 1.4018 1.2585 1.0416 1.3224 1.1095 1.1293 1.3535 1.5263 1.3390 1.5951 1.7351 1.2608 1.4718 1.2321 1.0862 1.0513 1.0781 1.0648 1.0479 1.0898 1.0504 1.0959 1.0482 1.0916 9.7221 1.0943 1.0714 1.0590 1.0623 1.0620 1.0632 1.0356 1.0965 1.0359 1.0607 1.0858 1.1002 1.0864 1.0976 1.1019 1.1025 1.0995 1.0987 1.1005 1.1005 1.0448 1.0973 0.0010 0.0016 0.0042 0.0029 0.0087 0.0085 0.0217 0.0204 0.0227 0.0307 0.0716 0.0225 0.0588 0.0366 0.0435 0.1742 0.1721 0.3242 0.3034 0.3295 0.3200 0.4319 0.5161 0.2813 1.5249 0.3358 0.3692 1.2958 0.4542 0.5807 1.6482 1.7449 0.6105 0.7429 0.9528 0.8595 2.6975 1.5211 1.9547 1.3778 1.8626 1.4887 1.2199 1.2677 1.9265 1.6075 1.5730 1.3006 1.1717 1.2802 1.1798 1.0048 1.2925 1.0874 1.1120 1.3826 1.5908 1.4086 1.7274 1.9022 1.4134 1.6643 1.4142 1.3251 1.3135 1.3575 1.3440 1.3250 1.3908 1.3416 1.4212 1.3644 1.4318 15.3079 1.7323 5.1686 5.4320 5.4605 5.4876 5.5670 5.4491 5.7716 5.4641 5.5978 5.7752 5.8856 5.8526 5.9465 6.0152 6.0887 6.1581 6.1897 6.2231 6.2470 7.3238 8.2705 1.6144 0.5676 0.4789 0.9544 2.4193 2.3549 1.7160 0.5664 1.7013 1.3142 5.3357 0.0591 3.9757 32.5378 13.9964 16.6714 5.3422 14.9172 1.8901 1.2965 8.1168 7.3992 3.9146 220.6165 2.2073 14.4904 0.8767 8.1110 2.9210 1.3494 4.9665 36.1753 2.3991 1.0137 0.5483 1.0601 30.8406 25.6932 7.1660 28.1364 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