Gaussian 09 GINC-KIMIK2024 CBGUSER 000095683 EM64L-G09RevD.01 20-Jun-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 226.16599999999988 0 1 AuxInfo=1/0/N:11,18,14,13,16,17,10,8,12,15,5,4,6,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s4;s1s6;s5;s5;s6;s8;s10s13;s9;s12;s15s16;s1;s3;s8;s10;s12;s11;s11;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19904.inp" -scrdir="/scratch/" chk=000095683.chk nprocshared=4 mem=7GB #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 000095683 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 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 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 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 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 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 (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 R34 1 1 2 3 3 3 4 4 4 5 5 6 6 8 8 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 9 18 7 6 7 19 5 7 8 10 11 9 12 13 20 15 14 21 23 24 25 16 22 14 26 27 17 28 17 29 30 31 32 33 1.3632 1.4258 1.2406 1.4166 1.4008 1.0181 1.3948 1.4566 1.3949 1.3948 1.4943 1.3849 1.3853 1.395 1.0871 1.3948 1.395 1.0868 1.095 1.0956 1.095 1.3949 1.0791 1.3947 1.0861 1.086 1.395 1.0867 1.3948 1.0862 1.086 1.0946 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 5 5 7 4 4 10 3 3 9 2 2 3 4 4 13 1 1 6 5 5 14 5 5 5 23 23 24 6 6 16 8 8 14 10 10 13 9 9 17 12 12 17 15 15 16 1 1 1 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 19 19 7 8 8 10 11 11 9 12 12 3 4 4 13 20 20 6 15 15 14 21 21 23 24 25 24 25 25 16 22 22 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 31 32 33 32 33 33 116.9957 128.4157 114.8219 116.7608 121.1514 120.0018 118.8467 120.0015 121.1008 118.8977 119.9506 118.6337 121.4157 125.2179 118.9744 115.7971 119.9924 120.7078 119.2998 121.6063 119.1011 119.2927 120.0068 120.9724 119.0207 110.4742 111.8094 110.6073 107.3428 109.3475 107.1347 119.2894 125.4858 115.2248 120.0114 119.9992 119.9893 119.986 120.0145 119.9994 120.0066 120.4194 119.574 119.9999 120.0844 119.9156 119.9957 120.0034 120.0009 110.9015 108.2439 110.3852 108.6093 110.0089 108.6252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 9 7 7 19 19 6 6 19 19 7 7 8 8 5 5 8 8 5 5 7 7 4 4 11 11 4 4 4 10 10 10 3 3 12 12 3 3 9 9 4 4 20 20 1 1 6 6 5 5 21 21 6 6 22 22 8 8 26 26 9 9 28 28 12 12 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 9 9 18 18 18 6 6 6 6 7 7 7 7 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 17 17 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8622 LenP2D= 28188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.71D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00470 0.00920 0.01493 0.01540 0.01640 0.01658 0.01713 0.01972 0.02049 0.02150 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02169 0.02179 0.02183 0.02192 0.02241 0.02279 0.02446 0.02541 0.04845 0.07087 0.07333 0.10215 0.10957 0.14633 0.15764 0.15956 0.15980 0.15999 0.16000 0.16001 0.16004 0.16016 0.16033 0.16091 0.16219 0.16269 0.16551 0.16623 0.21906 0.21997 0.22035 0.22676 0.22967 0.23617 0.24479 0.24920 0.25034 0.25289 0.26034 0.28995 0.30270 0.33198 0.34086 0.34201 0.34292 0.34380 0.34447 0.34528 0.35087 0.35184 0.35213 0.35256 0.35271 0.35283 0.35365 0.35777 0.36689 0.37739 0.40185 0.42281 0.43014 0.43299 0.44177 0.44499 0.44776 0.46027 0.46363 0.46513 0.46611 0.46823 0.46975 0.47673 0.50060 0.51832 0.58648 0.86715 RFO step: Lambda=-2.97476923D-08. 1 2 3 0.00100533 0.00000103 0.00000000 0.00000073 0.00000004 0.00000004 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 R34 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 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 2.66859 2.76464 2.40317 2.67693 2.63761 1.93717 2.70324 2.85400 2.68608 2.67930 2.86815 2.70464 2.67505 2.66547 2.07239 2.65958 2.66994 2.07192 2.08822 2.08557 2.08500 2.67277 2.06197 2.66885 2.06978 2.07074 2.67702 2.06746 2.66535 2.06924 2.06950 2.09160 2.07850 2.09170 2.05632 2.24110 1.98717 2.05444 2.10528 2.09364 2.08306 2.05795 2.13758 2.08762 2.02240 2.18336 2.07743 2.14967 2.14505 1.98845 2.11381 2.08707 2.08155 1.98816 2.18279 2.11224 2.12820 2.06980 2.08518 1.95154 1.93094 1.93303 1.89348 1.84706 1.90529 2.09057 2.07022 2.12238 2.08176 2.09732 2.10406 2.09084 2.09333 2.09900 2.08285 2.10809 2.09224 2.10786 2.07992 2.09539 2.09541 2.08571 2.10206 1.93791 1.83891 1.93866 1.91586 1.91496 1.91626 3.13484 -0.00729 -1.06446 -3.13760 1.07158 -3.13974 0.00317 -0.03255 3.11035 0.06480 -3.07109 -3.04125 0.10604 -3.10856 0.04226 -0.02006 3.13075 0.67121 -2.47606 -2.41760 0.71831 0.01142 -3.08815 3.10059 0.00102 0.01576 -3.12786 -3.13478 0.00479 0.89198 3.00462 -1.16344 -2.24024 -0.12760 1.98753 0.00188 -3.13920 -3.14094 0.00116 3.13748 -0.00795 -0.00276 3.13499 0.00239 -3.12856 3.10209 -0.02886 -3.14042 0.00022 0.00060 3.14124 -0.00229 3.13374 3.14134 -0.00581 0.00265 -3.14110 -3.13499 0.00444 -0.00699 3.14018 3.12392 -0.01209 -0.00075 -3.14147 -3.14140 0.00107 -0.00087 3.13984 -3.14028 0.00042 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 -0.00004 0.00001 -0.00006 0.00002 -0.00002 0.00017 -0.00002 -0.00003 -0.00002 0.00005 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00006 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00007 -0.00002 -0.00012 0.00014 -0.00002 0.00008 -0.00006 -0.00003 -0.00002 0.00004 -0.00006 0.00012 -0.00005 0.00007 -0.00004 -0.00003 -0.00007 0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00010 0.00000 -0.00008 0.00008 0.00001 -0.00011 0.00002 -0.00013 0.00011 0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00003 0.00001 -0.00004 -0.00001 0.00011 -0.00112 -0.00124 0.00124 0.00132 0.00120 0.00020 0.00019 0.00000 0.00000 -0.00009 0.00002 0.00011 0.00023 -0.00001 -0.00004 -0.00002 -0.00005 -0.00045 -0.00057 -0.00045 -0.00056 -0.00006 -0.00011 -0.00007 -0.00012 0.00008 0.00009 0.00012 0.00012 -0.00163 -0.00146 -0.00165 -0.00167 -0.00149 -0.00169 0.00005 0.00017 0.00006 0.00018 -0.00003 -0.00006 -0.00004 -0.00006 0.00007 0.00003 0.00012 0.00008 -0.00005 -0.00041 -0.00019 -0.00054 -0.00007 -0.00001 -0.00007 -0.00001 -0.00009 -0.00011 -0.00007 -0.00008 -0.00001 -0.00007 0.00003 -0.00003 0.00006 0.00005 0.00041 0.00041 0.00008 0.00008 0.00010 0.00010 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00008 -0.00005 0.00001 0.00004 -0.00008 -0.00007 0.00014 0.00001 0.00011 -0.00012 -0.00001 -0.00003 0.00004 -0.00012 -0.00002 0.00014 0.00006 0.00003 -0.00010 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00005 0.00004 0.00007 -0.00008 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00006 -0.00001 0.00006 0.00000 -0.00007 -0.00059 -0.00080 0.00071 0.00062 0.00068 -0.00009 -0.00007 -0.00026 -0.00023 0.00010 0.00013 0.00027 0.00030 0.00010 0.00000 -0.00005 -0.00015 -0.00054 -0.00057 -0.00039 -0.00042 0.00013 0.00027 -0.00002 0.00012 -0.00003 -0.00002 0.00006 0.00008 -0.00111 -0.00103 -0.00106 -0.00121 -0.00112 -0.00116 -0.00021 0.00000 -0.00023 -0.00002 0.00001 -0.00008 0.00004 -0.00005 -0.00012 0.00000 -0.00026 -0.00014 0.00023 0.00029 -0.00001 0.00005 0.00004 -0.00002 0.00003 -0.00003 -0.00002 -0.00003 0.00007 0.00006 0.00004 0.00010 -0.00009 -0.00003 0.00002 -0.00002 -0.00004 -0.00008 -0.00001 0.00003 -0.00001 0.00004 -0.00008 0.00003 -0.00003 0.00000 -0.00005 -0.00001 0.00000 0.00015 0.00002 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00008 0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00007 -0.00012 0.00018 -0.00010 0.00001 0.00008 -0.00002 0.00009 -0.00007 -0.00007 0.00009 -0.00002 -0.00005 -0.00006 0.00011 -0.00001 0.00006 -0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00014 -0.00005 -0.00005 0.00016 -0.00007 -0.00013 0.00001 -0.00009 0.00008 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00170 -0.00205 0.00194 0.00194 0.00188 0.00010 0.00013 -0.00026 -0.00023 0.00001 0.00015 0.00038 0.00053 0.00009 -0.00004 -0.00007 -0.00020 -0.00100 -0.00114 -0.00083 -0.00098 0.00007 0.00017 -0.00009 0.00000 0.00005 0.00007 0.00018 0.00019 -0.00274 -0.00248 -0.00272 -0.00288 -0.00261 -0.00285 -0.00015 0.00018 -0.00017 0.00015 -0.00002 -0.00013 0.00000 -0.00011 -0.00005 0.00003 -0.00014 -0.00006 0.00017 -0.00012 -0.00019 -0.00049 -0.00003 -0.00003 -0.00005 -0.00005 -0.00011 -0.00013 0.00000 -0.00002 0.00003 0.00003 -0.00006 -0.00005 0.00008 0.00004 0.00037 0.00033 0.00007 0.00012 0.00009 0.00014 2.66850 2.76467 2.40314 2.67693 2.63756 1.93717 2.70324 2.85414 2.68610 2.67931 2.86813 2.70469 2.67507 2.66546 2.07238 2.65958 2.66992 2.07193 2.08814 2.08559 2.08505 2.67274 2.06198 2.66884 2.06978 2.07074 2.67701 2.06746 2.66535 2.06924 2.06950 2.09160 2.07849 2.09169 2.05633 2.24102 1.98706 2.05461 2.10518 2.09365 2.08314 2.05793 2.13767 2.08755 2.02233 2.18344 2.07741 2.14962 2.14499 1.98856 2.11380 2.08713 2.08150 1.98815 2.18281 2.11223 2.12821 2.06979 2.08518 1.95168 1.93089 1.93299 1.89364 1.84699 1.90516 2.09059 2.07013 2.12246 2.08177 2.09734 2.10403 2.09085 2.09333 2.09900 2.08287 2.10804 2.09227 2.10787 2.07990 2.09540 2.09540 2.08572 2.10207 1.93784 1.83894 1.93866 1.91588 1.91495 1.91630 3.13313 -0.00934 -1.06252 -3.13566 1.07346 -3.13964 0.00329 -0.03281 3.11012 0.06480 -3.07094 -3.04087 0.10658 -3.10847 0.04222 -0.02013 3.13055 0.67022 -2.47721 -2.41843 0.71733 0.01149 -3.08799 3.10050 0.00102 0.01581 -3.12779 -3.13461 0.00498 0.88924 3.00214 -1.16616 -2.24311 -0.13021 1.98468 0.00173 -3.13903 -3.14112 0.00132 3.13745 -0.00808 -0.00276 3.13488 0.00234 -3.12853 3.10195 -0.02892 -3.14025 0.00009 0.00040 3.14075 -0.00232 3.13371 3.14129 -0.00586 0.00254 -3.14123 -3.13499 0.00443 -0.00696 3.14021 3.12387 -0.01214 -0.00067 -3.14143 -3.14103 0.00140 -0.00080 3.13995 -3.14019 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.005370 0.001005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.234315e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 6 6 8 8 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 9 18 7 6 7 19 5 7 8 10 11 9 12 13 20 15 14 21 23 24 25 16 22 14 26 27 17 28 17 29 30 31 32 33 1.4122 1.463 1.2717 1.4166 1.3958 1.0251 1.4305 1.5103 1.4214 1.4178 1.5178 1.4312 1.4156 1.4105 1.0967 1.4074 1.4129 1.0964 1.105 1.1036 1.1033 1.4144 1.0911 1.4123 1.0953 1.0958 1.4166 1.0941 1.4104 1.095 1.0951 1.1068 1.0999 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 7 5 5 7 4 4 10 3 3 9 2 2 3 4 4 13 1 1 6 5 5 14 5 5 5 23 23 24 6 6 16 8 8 14 10 10 13 9 9 17 12 12 17 15 15 16 1 1 1 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 19 19 7 8 8 10 11 11 9 12 12 3 4 4 13 20 20 6 15 15 14 21 21 23 24 25 24 25 25 16 22 22 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 31 32 33 32 33 33 117.8184 128.4054 113.8566 117.7105 120.6236 119.9569 119.3504 117.9116 122.4743 119.612 115.8749 125.0971 119.0279 123.167 122.9022 113.93 121.1124 119.5803 119.2641 113.9131 125.0645 121.0224 121.9369 118.5911 119.4719 111.8148 110.6346 110.7546 108.4886 105.8287 109.1651 119.781 118.615 121.6036 119.2762 120.1675 120.5535 119.7965 119.9389 120.2638 119.3386 120.7848 119.8766 120.7717 119.1709 120.0573 120.0581 119.5025 120.4394 111.034 105.3621 111.0769 109.7708 109.7191 109.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 9 9 9 7 7 19 19 6 6 19 19 7 7 8 8 5 5 8 8 5 5 7 7 4 4 11 11 4 4 4 10 10 10 3 3 12 12 3 3 9 9 4 4 20 20 1 1 6 6 5 5 21 21 6 6 22 22 8 8 26 26 9 9 28 28 12 12 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 9 9 18 18 18 6 6 6 6 7 7 7 7 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 6 15 31 32 33 9 12 9 12 2 4 2 4 10 11 10 11 2 3 2 3 13 20 13 20 14 21 14 21 23 24 25 23 24 25 1 15 1 15 16 22 16 22 14 26 14 26 17 28 17 28 13 27 13 27 17 29 17 29 10 27 10 27 16 30 16 30 15 30 15 179.6129 -0.4178 -60.9891 -179.7713 61.3969 -179.8938 0.1814 -1.8652 178.21 3.7125 -175.9607 -174.2508 6.0759 -178.1072 2.4212 -1.1496 179.3789 38.4577 -141.868 -138.5182 41.156 0.6543 -176.9381 177.6508 0.0584 0.9029 -179.2129 -179.6099 0.2743 51.1067 172.1522 -66.6603 -128.3562 -7.3107 113.8769 0.1076 -179.863 -179.9627 0.0666 179.7643 -0.4555 -0.1583 179.6219 0.1369 -179.2536 177.7368 -1.6537 -179.9329 0.0124 0.0343 179.9796 -0.1313 179.55 179.9855 -0.3332 0.1519 -179.9719 -179.6216 0.2546 -0.4004 179.9193 178.9877 -0.6926 -0.0431 -179.9928 -179.989 0.0613 -0.0499 179.8993 -179.925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:11,18,14,13,16,17,10,8,12,15,5,4,6,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s4;s1s6;s5;s5;s6;s8;s10s13;s9;s12;s15s16;s1;s3;s8;s10;s12;s11;s11;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087413 0.000000 2.807336 2.346416 0.000000 4.915925 2.326201 2.420716 0.000000 5.510214 3.221767 3.283752 1.394761 0.000000 2.398964 2.998028 1.416606 3.789352 4.618694 0.000000 4.200983 1.240552 1.400838 1.456571 2.483712 2.536776 0.000000 5.488388 3.173949 3.253762 1.394898 2.415938 4.570447 2.455170 0.000000 1.363219 4.367580 2.425598 4.824484 5.552307 1.384871 3.761605 5.511222 0.000000 6.520443 4.473351 4.520380 2.415869 1.394824 5.902206 3.757977 2.789692 6.743866 0.000000 5.531919 3.458257 3.506260 2.516214 1.494274 4.580661 2.920294 3.793505 5.467212 2.488535 0.000000 3.667570 2.813549 2.409712 4.393855 5.259645 1.385315 2.953260 5.196081 2.415979 6.611775 5.110220 0.000000 6.502174 4.439138 4.498791 2.416027 2.789655 5.864689 3.739294 1.394998 6.710251 2.415832 4.283747 6.561477 0.000000 6.962480 4.967480 5.016344 2.789893 2.416165 6.431908 4.246270 2.416117 7.251330 1.395026 3.775374 7.170269 1.394732 0.000000 2.377714 5.314401 3.697426 6.118050 6.856005 2.398683 4.932546 6.805128 1.394843 8.090721 6.650442 2.789622 8.047828 8.622294 0.000000 4.152920 4.133347 3.687166 5.784668 6.621381 2.399103 4.347805 6.552603 2.789815 7.981097 6.360414 1.394933 7.924292 8.554347 2.415923 0.000000 3.653544 5.219948 4.186583 6.521103 7.315272 2.770039 5.167938 7.252041 2.416121 8.635400 7.036462 2.415949 8.582073 9.200146 1.394961 1.394766 0.000000 1.425847 5.658861 3.426460 5.250172 5.487898 3.239187 4.713600 6.009400 2.378241 6.420243 5.246369 4.470243 6.871478 7.054915 3.214247 4.965826 4.453535 0.000000 2.394144 3.213241 1.018083 2.525425 3.221428 2.062560 2.069578 3.209448 2.550382 4.277964 3.566306 3.296743 4.269100 4.714485 3.938744 4.458563 4.711863 2.879948 0.000000 5.441182 3.239691 3.323178 2.162448 3.405789 4.447371 2.674624 1.087081 5.368536 3.876713 4.676069 4.983089 2.147564 3.396435 6.573624 6.262846 6.958032 6.200385 3.385607 0.000000 7.189592 5.310743 5.346972 3.407171 2.164900 6.680735 4.645233 3.876348 7.465864 1.086769 2.702548 7.390521 3.394018 2.144327 8.794123 8.730408 9.358339 6.896842 5.071280 4.963306 0.000000 4.587853 2.132696 2.715195 4.147162 5.021480 2.195268 2.708514 4.954381 3.423215 6.370135 4.901465 1.079119 6.317514 6.923082 3.866041 2.096036 3.359185 5.328659 3.718287 4.758018 7.156100 0.000000 4.661376 3.650537 3.057588 2.850339 2.139251 3.981431 2.934137 4.156548 4.674696 3.190643 1.094956 4.671599 4.783399 4.397098 5.836365 5.834087 6.336894 4.234974 3.002995 4.933320 3.426372 4.685025 0.000000 6.371939 4.499173 4.558093 3.429471 2.156282 5.612078 4.003190 4.571823 6.411393 2.583960 1.095572 6.153806 4.788350 3.977187 7.579284 7.362873 7.999993 5.904304 4.514385 5.542577 2.331060 5.944494 1.764761 0.000000 5.925383 2.994709 3.656059 2.817487 2.140924 4.557819 2.865786 4.135398 5.606660 3.223505 1.094968 4.784829 4.786320 4.422187 6.669242 5.995110 6.836171 5.758835 4.001435 4.900357 3.479180 4.393879 1.786700 1.762412 0.000000 7.150187 5.248488 5.303720 3.400251 3.875729 6.609747 4.607998 2.154208 7.400258 3.400045 5.369802 7.297497 1.086075 2.153864 8.711549 8.624488 9.257483 7.621175 5.048663 2.470029 4.288209 7.059883 5.849464 5.852688 5.852605 0.000000 7.883308 6.031927 6.073422 3.875868 3.400340 7.489448 5.332224 3.400213 8.258171 2.154314 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4.779794 8.713648 6.594429 7.645648 8.902868 8.569506 6.222834 8.093455 3.695365 7.203145 6.078229 1.805107 0.000000 2.128430 6.862074 4.618452 6.585132 7.899049 4.105640 5.983779 6.163983 2.782477 8.665921 8.700870 5.147911 7.149783 8.352070 2.892206 5.196506 4.248729 1.106881 4.123267 5.292568 9.688936 6.138209 8.268363 9.657931 9.002226 7.153392 9.186507 2.393319 6.228225 4.777159 1.810244 1.805405 0.000000 0.7967171 0.2278897 0.1860144 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8498 LenP2D= 27599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.19D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.416200667417 -784.377570392915 0.038630274502 -784.608840537274 -0.231270144359 -784.684089673962 -0.075249136688 -784.748255095915 -0.064165421954 -784.751368894532 -0.003113798617 -784.751954314874 -0.000585420342 -784.752059536982 -0.000105222108 -784.752063677501 -0.000004140520 -784.752020244007 0.000043433495 -784.752020296726 -0.000000052720 -784.752020540906 -0.000000244180 -784.752020669182 -0.000000128276 -784.752020691664 -0.000000022482 -784.752020693489 -0.000000001825 -784.752020693585 -0.000000000096 -784.752020693574 0.000000000010 -784.752020694 17 7.821085565883e+02 -4.314440501374e+03 1.504715793993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69961620e-02 -1.46570262e+00 -5.20197517e-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 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 1 1 1 1 -0.019590969 -0.021134468 0.032547866 0.011169327 0.039830566 -0.009163698 -0.005160221 -0.006537278 -0.000196033 -0.008550998 -0.015885788 0.010717890 -0.003580092 -0.004697990 -0.019203703 -0.043069970 0.014843808 -0.002859542 0.018735660 -0.017744139 0.003675446 -0.000083479 0.002310486 0.011833873 0.028736057 0.005247543 -0.005140574 -0.009311310 -0.002588137 0.001331063 0.001417168 -0.000076124 -0.007842900 0.022372720 0.028115261 -0.005052018 -0.005516305 0.001198480 0.011265188 -0.011443314 -0.004468857 0.001882021 0.009554631 -0.002775791 0.000090624 0.005051098 0.004219635 -0.001186297 0.014527509 0.002031897 0.000115951 -0.001563473 -0.012568056 -0.012018901 -0.003552601 -0.004259220 0.004230271 0.004338186 0.002465605 0.003524771 -0.000878930 -0.001474124 -0.006285820 -0.013680869 -0.001903028 0.000688372 0.008446511 -0.001475732 -0.003164327 -0.003579297 -0.002275957 -0.002520215 0.005683763 0.004728181 -0.002591496 -0.002572289 0.000314668 0.005895335 -0.006321405 -0.002445957 0.001058284 0.000894843 -0.006512278 0.001810053 0.001241291 0.005761455 -0.001254564 0.006669474 0.000279215 0.000111458 -0.004933509 0.002678959 -0.009367159 -0.001556070 -0.003817465 0.004110862 0.006106863 -0.001385370 -0.007042077 0.043069970 0.010910814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.784408828646 -784.784414676444 -0.000005847799 -784.784414582367 0.000000094077 -784.784414697546 -0.000000115179 -784.784414702532 -0.000000004986 -784.784414703842 -0.000000001310 -784.784414703918 -0.000000000076 -784.784414703970 -0.000000000052 -784.784414704 8 7.808443301108e+02 -4.258376760610e+03 1.477647599205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807251 -18.733234 -14.035670 -10.002841 -9.969382 -9.963048 -9.951680 -9.922727 -9.919885 -9.914047 -9.911780 -9.910528 -9.910054 -9.906357 -9.905442 -9.899954 -9.898226 -9.880767 -0.981406 -0.945504 -0.858139 -0.784811 -0.770173 -0.703271 -0.699377 -0.687190 -0.671938 -0.639629 -0.619544 -0.590224 -0.559105 -0.546260 -0.530445 -0.512845 -0.495372 -0.475009 -0.459384 -0.428526 -0.424922 -0.420724 -0.418004 -0.407421 -0.395813 -0.387651 -0.377287 -0.374543 -0.366954 -0.362067 -0.354300 -0.336906 -0.335379 -0.332224 -0.314033 -0.313405 -0.309108 -0.303147 -0.294737 -0.282075 -0.266741 -0.231572 -0.220337 -0.212432 -0.199491 -0.184640 -0.070848 -0.039821 -0.031561 -0.025854 0.011644 0.025019 0.081106 0.089030 0.094058 0.099945 0.109026 0.113073 0.118289 0.129940 0.135431 0.140848 0.144354 0.148137 0.158535 0.159797 0.163678 0.166221 0.174811 0.180035 0.182166 0.189417 0.200592 0.213202 0.220981 0.226528 0.239123 0.247011 0.248666 0.256722 0.263030 0.270655 0.274829 0.280854 0.288694 0.290460 0.295857 0.303459 0.312316 0.313079 0.333139 0.344867 0.346758 0.352979 0.356100 0.362908 0.366635 0.369587 0.378808 0.382210 0.383617 0.390288 0.395244 0.401251 0.405972 0.414287 0.417525 0.419747 0.423625 0.434695 0.443764 0.446510 0.455699 0.468552 0.482174 0.486751 0.494866 0.516732 0.529016 0.533698 0.569061 0.589575 0.590967 0.606668 0.617624 0.620701 0.625822 0.630742 0.650541 0.657787 0.703453 0.711250 0.718027 0.730280 0.762361 0.768708 0.784859 0.816329 0.829433 0.859309 0.895232 0.902223 0.916385 0.918773 0.926642 0.958178 0.964088 0.982762 0.996829 1.006323 1.020862 1.034849 1.040756 1.049547 1.079704 1.099184 1.112200 1.119956 1.135220 1.160142 1.176591 1.186242 1.202778 1.213249 1.247317 1.290505 1.322100 1.327996 1.360715 1.445566 1.472409 1.510547 1.733119 1.773703 22.265438 22.327384 22.502459 22.512804 22.552317 22.572153 22.587910 22.598475 22.642244 22.665993 22.672135 22.679451 22.691249 22.776831 22.784259 31.513613 41.545274 41.574717 29.116815 29.117125 22.044075 15.956516 15.955498 15.958426 15.955602 15.955694 15.953358 15.954603 15.955885 15.954743 15.955811 15.954778 15.956039 15.955808 15.954550 15.955580 2.514630 2.448456 2.142520 1.509534 1.582005 1.619968 1.555784 1.670079 1.682743 1.675959 1.521012 1.635866 1.465924 1.522395 1.511369 1.600416 1.444258 1.371453 1.466016 1.412821 1.180841 1.324120 1.359957 1.316683 1.317784 1.304331 1.419979 1.335713 1.258258 1.026250 1.837832 1.415277 1.335626 1.474340 1.462033 1.095358 1.389831 1.424552 2.020670 1.544235 1.589162 1.294493 1.237975 1.424365 2.367563 1.700828 1.691763 1.400962 1.497439 1.595518 1.943591 1.907070 1.251297 1.601256 1.499700 1.325288 1.395820 1.870891 1.276454 1.160943 1.271943 1.206186 1.179020 1.170121 1.174959 1.810598 1.529965 1.450200 1.290034 1.221424 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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 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 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 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 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 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 1.13228 0.85945 0.93715 0.90544 1.16284 0.99374 1.28378 0.39426 0.19593 0.45823 1.13251 0.85919 0.97008 0.87529 1.32110 1.03299 1.02518 0.44141 0.24429 0.36094 1.15912 0.83111 0.82253 0.75439 0.96568 1.02328 1.13726 0.12016 0.19721 0.44824 1.17434 0.81383 0.74837 0.49916 0.89177 0.82493 0.88932 -0.04843 0.14434 -0.07359 1.17444 0.81387 0.75873 0.42213 0.90257 0.78920 0.86779 -0.11365 0.11133 -0.04225 1.17432 0.81405 0.76119 0.31983 0.81220 0.93410 0.84606 -0.08941 -0.07062 0.17807 1.17451 0.81393 0.78447 0.30109 0.89325 0.83705 0.76111 0.10515 0.05773 0.16448 1.17439 0.81402 0.75200 0.55176 0.92669 0.79825 0.88616 0.16131 0.19487 0.11990 1.17440 0.81389 0.76863 0.33616 0.92522 0.78160 0.83720 0.01569 -0.01431 0.18911 1.17440 0.81404 0.75383 0.54342 0.91519 0.80784 0.88686 0.14335 0.20307 0.16756 1.17418 0.81429 0.72335 0.73108 0.93601 0.92526 0.87470 0.22412 0.22184 0.17089 1.17436 0.81407 0.75292 0.54608 0.93509 0.90909 0.77891 0.04260 0.14606 0.22691 1.17440 0.81415 0.75369 0.52785 0.90284 0.81090 0.89552 -0.01342 0.22094 0.16357 1.17443 0.81414 0.75789 0.52077 0.92676 0.79841 0.87384 0.12333 0.18870 0.04449 1.17431 0.81414 0.74713 0.51967 0.90012 0.92267 0.81754 0.04814 0.11265 0.26743 1.17439 0.81415 0.75210 0.53699 0.91196 0.91632 0.78333 -0.00974 0.12040 0.23576 1.17440 0.81415 0.75238 0.53755 0.93813 0.88871 0.78025 0.13711 0.00610 0.22050 1.17435 0.81431 0.74840 0.68664 0.90517 0.78108 0.94625 0.17819 0.11442 0.17880 0.48442 0.15509 0.51596 0.23422 0.51636 0.24993 0.50546 0.18349 0.50708 0.26095 0.51274 0.27674 0.50363 0.22759 0.51581 0.25334 0.51579 0.25476 0.51552 0.24630 0.51553 0.25704 0.51581 0.25914 0.51130 0.26145 0.51284 0.24397 0.51140 0.26257 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 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 H H H H -0.323117 -0.262989 -0.459001 0.135944 0.315829 0.320207 0.107233 -0.379341 0.172397 -0.409571 -0.795724 -0.326088 -0.250457 -0.222758 -0.323803 -0.235655 -0.249278 -0.527613 0.360492 0.249817 0.233714 0.311054 0.231971 0.210524 0.268773 0.230850 0.229451 0.238183 0.227432 0.225045 0.227256 0.243187 0.226036 0.00000 3.91987724e-01 -1.76168493e+00 5.51231265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9963 -4.4778 1.4011 4.7965 -85.5388 -100.6877 -104.3604 -3.6973 3.4310 -5.9608 11.3235 -3.8254 -7.4981 -3.6973 3.4310 -5.9608 14.0436 -12.2161 61.7955 45.5904 -21.9701 16.9487 -14.9918 0.8275 33.9078 -3.2065 -5213.6543 -1160.9968 -688.8654 117.8354 -75.9763 23.9355 250.3090 -126.2370 278.7040 -1088.3435 -1091.7138 -316.5654 -10.4001 -48.8227 24.7619 0 -784.7844147 6.726E-9 1.114E-5 8.4187267,-2.8440735,-5.5746532,-2.7488687,2.5508988,-4.4316903 C01 [X(C15H15N1O2)] 0.3919877 -1.7616849 0.5512313 @ 0.000008658 0.000027210 0.000045716 0.000006063 -0.000008708 -0.000002410 -0.000017140 0.000005500 0.000019634 0.000015647 0.000004114 0.000015292 0.000017420 0.000018083 0.000003965 0.000010762 0.000003178 -0.000009276 -0.000001836 -0.000009060 -0.000008746 -0.000006753 -0.000014439 -0.000015969 -0.000018493 -0.000015154 -0.000034135 -0.000004853 0.000005247 0.000003203 -0.000009745 -0.000003455 -0.000003370 0.000003570 -0.000002158 0.000005074 0.000008306 -0.000004751 0.000004526 -0.000007426 -0.000000935 -0.000001975 0.000009482 0.000008356 0.000008876 -0.000008087 0.000005319 0.000000429 0.000005024 -0.000007749 0.000004750 0.000001435 -0.000032338 -0.000038428 0.000010713 0.000001079 -0.000012611 -0.000010185 -0.000003768 0.000009369 -0.000000726 0.000002965 0.000004038 0.000002247 0.000002444 0.000001322 -0.000000101 0.000014610 0.000010598 -0.000005712 0.000002414 0.000005832 -0.000002999 0.000003973 -0.000002032 0.000000682 -0.000005297 -0.000001797 0.000000223 -0.000000459 0.000000117 -0.000001205 0.000002118 -0.000008999 0.000000638 0.000001121 0.000003070 -0.000000892 0.000001716 -0.000000967 0.000003857 0.000009928 -0.000005690 0.000000843 -0.000001252 -0.000002538 -0.000009416 -0.000009853 0.000003129 226.16599999999988 AuxInfo=1/0/N:11,18,14,13,16,17,10,8,12,15,5,4,6,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s4;s1s6;s5;s5;s6;s8;s10s13;s9;s12;s15s16;s1;s3;s8;s10;s12;s11;s11;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000095683 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:11,18,14,13,16,17,10,8,12,15,5,4,6,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s4;s1s6;s5;s5;s6;s8;s10s13;s9;s12;s15s16;s1;s3;s8;s10;s12;s11;s11;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20825.inp" -scrdir="/scratch/" chk=000095683-Freq.chk nprocshared=4 mem=7GB #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 000095683 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 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 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 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 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 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 (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| 0.000105 0.000035 0.044716 0.012216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.435051e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1215.1004430120 210 492 210 64 64 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 33 33 33 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 0 226.16599999999988 AuxInfo=1/0/N:11,18,14,13,16,17,10,8,12,15,5,4,6,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s4;s1s6;s5;s5;s6;s8;s10s13;s9;s12;s15s16;s1;s3;s8;s10;s12;s11;s11;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.930974 0.000000 2.621909 2.346810 0.000000 4.633612 2.446372 2.437037 0.000000 5.887007 3.029915 3.671815 1.430494 0.000000 2.383516 2.972675 1.416570 3.812838 4.988270 0.000000 3.994654 1.271704 1.395762 1.510271 2.555047 2.532069 0.000000 4.470427 3.613064 2.910785 1.421413 2.469291 4.264824 2.530961 0.000000 1.412155 4.377034 2.413441 4.807595 6.045741 1.431237 3.758931 4.958029 0.000000 6.758058 4.402041 4.816795 2.440364 1.417826 6.200623 3.835799 2.804163 7.130724 0.000000 6.603218 2.933623 4.230794 2.584837 1.517761 5.319035 3.015291 3.878511 6.513078 2.537807 0.000000 3.692332 2.929492 2.513252 4.579323 5.590791 1.415577 3.098226 5.259856 2.453263 6.920846 5.610502 0.000000 5.596445 4.828897 4.287672 2.466146 2.864770 5.652208 3.837059 1.410503 6.256379 2.444155 4.381986 6.666308 0.000000 6.649065 5.145601 5.076161 2.835655 2.475030 6.489265 4.345022 2.435651 7.233511 1.412873 3.852429 7.388502 1.412295 0.000000 2.501701 5.392250 3.721953 6.151821 7.364914 2.470917 4.986464 6.336588 1.407391 8.499880 7.707393 2.843634 7.644007 8.633826 0.000000 4.220328 4.298734 3.780951 5.974116 6.997046 2.448095 4.506329 6.573891 2.812665 8.326053 6.962907 1.414367 7.982592 8.765002 2.449026 0.000000 3.768296 5.355849 4.252126 6.642760 7.773746 2.839126 5.284803 7.034566 2.437477 9.027054 7.899097 2.455815 8.411437 9.317640 1.416617 1.410445 0.000000 1.462984 6.392093 4.083081 5.980460 7.209624 3.731979 5.447143 5.648891 2.462265 7.966557 7.973566 4.912395 6.617547 7.722125 2.906912 5.139304 4.322283 0.000000 2.104127 3.236475 1.025109 2.532418 3.800327 2.057218 2.080785 2.593750 2.480883 4.727021 4.605457 3.374526 3.856350 4.764485 3.887012 4.504336 4.710636 3.483564 0.000000 3.798221 3.847837 2.657261 2.182218 3.460225 3.824738 2.727256 1.096662 4.329965 3.900270 4.762971 4.905340 2.168984 3.426829 5.662108 6.110288 6.432236 4.912773 2.239774 0.000000 7.745444 5.115135 5.766673 3.432451 2.167995 7.118376 4.718207 3.900565 8.087646 1.096413 2.716028 7.754184 3.434702 2.173161 9.439139 9.157319 9.915495 8.948252 5.721302 4.996652 0.000000 4.544831 2.221078 2.759980 4.314845 5.150570 2.161931 2.814604 5.193813 3.436834 6.526283 4.987440 1.091146 6.566483 7.137896 3.934637 2.192832 3.452063 5.859793 3.757761 5.011971 7.281753 0.000000 6.142133 2.817083 3.901395 2.867941 2.184312 4.836235 2.903215 4.225453 5.980226 3.324594 1.105039 5.098487 4.915555 4.549636 7.104522 6.380910 7.274146 7.484256 4.309983 4.986122 3.562849 4.552865 0.000000 7.556200 4.020081 5.277908 3.485251 2.168459 6.384842 4.098420 4.635630 7.539119 2.618872 1.103638 6.682048 4.861983 4.030138 8.740600 8.015434 8.947805 8.883280 5.567974 5.612330 2.331307 6.045412 1.792376 0.000000 6.943397 2.560767 4.399061 2.949507 2.169744 5.346075 3.061378 4.265812 6.664583 3.228318 1.103336 5.394261 4.888482 4.467567 7.775828 6.720575 7.796040 8.371765 4.965170 5.043853 3.419599 4.605584 1.761699 1.798575 0.000000 5.865901 5.744616 4.957810 3.456488 3.959937 6.241650 4.707545 2.177584 6.668272 3.441012 5.477114 7.331928 1.095282 2.183321 8.022229 8.581051 8.887609 6.712059 4.402504 2.497172 4.344311 7.329511 5.994478 5.935660 5.960853 0.000000 7.575069 6.219638 6.145210 3.931389 3.460809 7.557023 5.440747 3.432759 8.245127 2.177686 4.715325 8.479910 2.180652 1.095791 9.649150 9.851897 10.376984 8.559548 5.774254 4.336532 2.499198 8.231019 5.455019 4.694959 5.342918 2.521361 0.000000 2.787002 6.426425 4.593342 6.979325 8.213861 3.465571 5.923617 7.024433 2.180330 9.274690 8.632369 3.937666 8.259615 9.307834 1.094051 3.438738 2.178948 2.600860 4.571520 6.286158 10.230036 5.028685 8.015795 9.643258 8.768665 8.535276 10.280757 0.000000 5.314796 4.740675 4.675558 6.696498 7.618309 3.435383 5.193561 7.397966 3.907658 8.986745 7.422146 2.170069 8.806031 9.519052 3.441834 1.094995 2.176114 6.214395 5.482695 6.988317 9.761045 2.520035 6.847849 8.448219 7.050134 9.447099 10.612506 4.343603 0.000000 4.668412 6.375748 5.346895 7.736158 8.857280 3.934260 6.366940 8.115803 3.427997 10.119180 8.936344 3.448658 9.488396 10.410203 2.175803 2.180315 1.095135 4.982349 5.781461 7.483288 11.000152 4.361136 8.283031 9.976400 8.803763 9.936825 11.467264 2.500915 2.513717 0.000000 2.127854 6.834512 4.612573 6.605796 7.743917 4.099195 5.976256 6.442322 2.778902 8.560445 8.354983 5.140554 7.430025 8.434798 2.891362 5.191371 4.246361 1.106825 4.106059 5.806341 9.485435 6.128126 7.738065 9.236216 8.781700 7.602577 9.283300 2.397817 6.222633 4.776223 0.000000 2.050040 6.808174 4.462590 5.991555 7.164965 4.432676 5.732096 5.475020 3.340418 7.742866 8.065585 5.728981 6.246641 7.352901 3.978587 6.114782 5.387187 1.099895 3.661001 4.779795 8.713648 6.594430 7.645648 8.902868 8.569506 6.222834 8.093455 3.695365 7.203145 6.078229 1.805107 0.000000 2.128430 6.862075 4.618453 6.585132 7.899049 4.105640 5.983780 6.163984 2.782478 8.665922 8.700870 5.147911 7.149783 8.352070 2.892206 5.196507 4.248729 1.106882 4.123267 5.292569 9.688936 6.138210 8.268364 9.657932 9.002227 7.153392 9.186507 2.393319 6.228225 4.777158 1.810244 1.805406 0.000000 C15H15NO2 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 0 226.16599999999988 AuxInfo=1/0/N:11,18,14,13,16,17,10,8,12,15,5,4,6,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s4;s1s6;s5;s5;s6;s8;s10s13;s9;s12;s15s16;s1;s3;s8;s10;s12;s11;s11;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7967171 0.2278897 0.1860144 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= 9591 NPrTT= 49251 LenC2= 8498 LenP2D= 27599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.19D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.463288693343 -784.372338053958 0.090950639385 -784.647006415712 -0.274668361753 -784.714495530164 -0.067489114452 -784.778363008157 -0.063867477994 -784.783508289535 -0.005145281378 -784.784232513947 -0.000724224412 -784.784336061006 -0.000103547059 -784.784344015747 -0.000007954741 -784.784399615987 -0.000055600241 -784.784399575794 0.000000040194 -784.784399899108 -0.000000323314 -784.784399955463 -0.000000056355 -784.784399976253 -0.000000020790 -784.784399978929 -0.000000002676 -784.784399978964 -0.000000000035 -784.784399978992 -0.000000000028 -784.784399979 17 7.808443351355e+02 -4.258376781698e+03 1.477647603572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139779. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 5.78D+02 1.44D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.54D+02 1.91D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 5.16D-01 9.83D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 2.63D-04 9.69D-04. 70 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 2.50D-08 1.15D-05. 12 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 2.98D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.19D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.554 -13.910 191.376 -6.824 -6.031 94.484 459.406 -19.668 397.701 -17.679 -11.167 156.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2156.600S 2017-06-20T17:18:23.000+02:00 -18.80724 -18.73324 -14.03567 -10.00284 -9.96937 -9.96305 -9.95168 -9.92274 -9.91989 -9.91405 -9.91178 -9.91052 -9.91006 -9.90636 -9.90543 -9.89995 -9.89822 -9.88077 -0.98140 -0.94551 -0.85814 -0.78481 -0.77017 -0.70327 -0.69938 -0.68719 -0.67194 -0.63963 -0.61954 -0.59022 -0.55911 -0.54626 -0.53044 -0.51285 -0.49537 -0.47501 -0.45938 -0.42853 -0.42492 -0.42073 -0.41801 -0.40742 -0.39581 -0.38765 -0.37728 -0.37455 -0.36695 -0.36207 -0.35430 -0.33691 -0.33538 -0.33222 -0.31403 -0.31341 -0.30911 -0.30315 -0.29473 -0.28207 -0.26674 -0.23157 -0.22034 -0.21243 -0.19949 -0.18464 -0.07085 -0.03983 -0.03156 -0.02585 0.01165 0.02503 0.08111 0.08903 0.09406 0.09994 0.10902 0.11307 0.11829 0.12995 0.13544 0.14085 0.14436 0.14814 0.15854 0.15980 0.16367 0.16622 0.17482 0.18003 0.18218 0.18943 0.20059 0.21322 0.22101 0.22655 0.23912 0.24702 0.24865 0.25674 0.26304 0.27068 0.27484 0.28088 0.28871 0.29037 0.29588 0.30345 0.31234 0.31310 0.33315 0.34485 0.34674 0.35296 0.35610 0.36291 0.36663 0.36959 0.37879 0.38220 0.38365 0.39026 0.39523 0.40124 0.40592 0.41433 0.41752 0.41973 0.42362 0.43468 0.44375 0.44652 0.45571 0.46855 0.48217 0.48674 0.49487 0.51674 0.52905 0.53370 0.56906 0.58959 0.59095 0.60666 0.61761 0.62065 0.62583 0.63072 0.65058 0.65779 0.70346 0.71126 0.71805 0.73026 0.76236 0.76871 0.78488 0.81635 0.82944 0.85932 0.89525 0.90222 0.91639 0.91877 0.92664 0.95820 0.96410 0.98277 0.99681 1.00629 1.02085 1.03485 1.04074 1.04956 1.07967 1.09919 1.11221 1.11994 1.13522 1.16025 1.17666 1.18623 1.20280 1.21326 1.24732 1.29051 1.32210 1.32801 1.36071 1.44558 1.47239 1.51055 1.73313 1.77373 22.26544 22.32738 22.50246 22.51280 22.55232 22.57215 22.58792 22.59847 22.64224 22.66600 22.67213 22.67946 22.69125 22.77684 22.78425 31.51361 41.54528 41.57471 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 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 H H H H -0.323135 -0.263022 -0.458976 0.136102 0.315603 0.320294 0.107191 -0.379211 0.172510 -0.409518 -0.795639 -0.326286 -0.250501 -0.222747 -0.323812 -0.235618 -0.249331 -0.527607 0.360476 0.249787 0.233701 0.311050 0.231975 0.210518 0.268781 0.230856 0.229438 0.238204 0.227397 0.225047 0.227258 0.243183 0.226031 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 O O N C C C C C C C C C C C C C C C -0.323135 -0.263022 -0.098501 0.136102 0.315603 0.320294 0.107191 -0.129423 0.172510 -0.175817 -0.084365 -0.015236 -0.019645 0.006690 -0.085607 -0.008221 -0.024284 0.168864 0.00000 5.41611786e-01 1.75318894e+00 4.40622285e-01 2.68554106e+02 -1.39100573e+01 1.91376462e+02 -6.82368823e+00 -6.03081539e+00 9.44840390e+01 -8.4845 -7.6201 -3.8027 -0.0006 -0.0004 0.0003 27.3103 39.1461 62.1492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1580 39.1398 62.1414 81.8574 97.9418 112.4869 138.0737 167.3877 194.1132 200.5546 221.0976 251.2466 268.1022 311.5469 318.1181 380.6512 396.3585 449.8575 457.1587 482.1987 501.1023 545.2066 557.9871 560.4855 587.9358 658.8489 695.5117 727.2034 737.4131 742.0190 750.2744 756.8912 781.2348 787.2909 837.3184 853.0411 869.2576 879.5586 936.9487 953.6081 984.3708 991.2152 993.8943 995.5299 1038.5186 1046.2732 1049.7173 1065.0797 1109.2420 1115.9964 1138.2413 1151.2594 1172.3459 1177.3415 1198.9490 1211.2792 1246.4530 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