Gaussian 09 GINC-KIMIK2028 CBGUSER 000299003 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.1788999999998 0 1 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,6,7,13,14,8,19,20,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;;;s9s13;s10s14;s11s13;s12s14;s2s4s13;s3s5s14;s2;s3;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7597.inp" -scrdir="/scratch/" chk=000299003.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299003 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 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 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 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 R35 R36 R37 1 2 2 3 3 4 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 21 21 21 22 22 22 8 19 21 20 22 19 20 8 9 11 8 10 12 15 23 16 24 17 25 18 26 15 17 19 16 18 20 27 28 29 30 31 32 33 34 35 36 1.2109 1.3796 1.4538 1.379 1.4538 1.2093 1.2096 1.5013 1.4014 1.4018 1.5014 1.4017 1.4017 1.3964 1.0914 1.397 1.0932 1.3964 1.0933 1.3958 1.0916 1.4023 1.4032 1.487 1.4014 1.4041 1.487 1.094 1.094 1.0946 1.0945 1.0948 1.0947 1.095 1.0951 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 8 8 9 8 8 10 1 1 6 6 6 15 7 7 16 6 6 17 7 7 18 15 15 17 16 16 18 9 9 13 10 10 14 11 11 13 12 12 14 2 2 4 3 3 5 2 2 2 31 31 32 3 3 3 34 34 35 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 9 11 11 10 12 12 6 7 7 15 23 23 16 24 24 17 25 25 18 26 26 17 19 19 18 20 20 13 27 27 14 28 28 13 29 29 14 30 30 4 13 13 5 14 14 31 32 33 32 33 33 34 35 36 35 36 36 116.2707 116.2969 120.9176 118.63 120.4327 118.594 120.9686 120.4179 121.4771 121.4548 117.0681 119.8268 120.2982 119.8741 119.9237 119.729 120.344 119.8654 119.785 120.3465 119.7877 120.3264 119.8848 120.5355 121.5013 117.963 120.5367 121.571 117.8919 119.7019 120.572 119.726 119.5987 120.5651 119.8354 119.6315 120.6436 119.7242 119.7291 120.6622 119.6087 121.4756 110.3292 128.1952 121.5103 110.3641 128.1254 109.5398 109.6132 102.456 110.7015 112.0904 112.1123 102.4432 109.75 109.4035 112.1157 112.0789 110.7193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 22 22 20 20 20 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 19 19 21 21 21 20 20 22 22 22 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 4 13 31 32 33 5 14 34 35 36 1 7 1 7 15 23 15 23 17 25 17 25 1 6 1 6 16 24 16 24 18 26 18 26 13 27 13 27 14 28 14 28 13 29 13 29 14 30 14 30 9 27 9 27 11 29 11 29 2 4 2 4 10 28 10 28 12 30 12 30 3 5 3 5 0.19 -179.8935 61.3004 -60.3457 -179.5519 -0.483 179.673 177.4468 58.1815 -63.4867 140.2805 -39.6845 -38.1113 141.9237 -178.7997 0.8561 -0.4368 179.219 179.2704 -0.1019 0.8706 -178.5018 -36.9371 143.0279 141.4668 -38.5682 179.2865 -0.0544 0.8735 -178.4674 -178.8625 0.7719 -0.4876 179.1468 -0.2759 179.7522 -179.9331 0.0949 -0.5358 179.8013 178.801 -0.8619 -0.5851 179.7249 178.7836 -0.9063 -0.2289 179.7908 -179.865 0.1548 0.559 -179.4688 -179.6135 0.3587 -0.1266 179.5662 -179.9601 -0.2673 -1.0284 178.8809 178.8034 -1.2873 -0.1803 179.4851 -179.9647 -0.2994 0.5645 -179.455 -179.6433 0.3372 0.2273 -179.6036 -179.5626 0.6064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10166 LenP2D= 32328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.43D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00574 0.00784 0.00938 0.00947 0.00980 0.01267 0.01627 0.01647 0.01730 0.01732 0.01796 0.01962 0.01968 0.02055 0.02061 0.02069 0.02071 0.02086 0.02094 0.02097 0.02100 0.02103 0.02106 0.02109 0.02112 0.02164 0.02726 0.04191 0.05953 0.10161 0.10162 0.10600 0.10639 0.15075 0.15935 0.15988 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16021 0.16059 0.16471 0.21972 0.22008 0.22831 0.22962 0.23069 0.23988 0.24103 0.24582 0.24911 0.24987 0.25000 0.25000 0.25000 0.25086 0.25097 0.25216 0.26290 0.28429 0.32250 0.33540 0.33780 0.34159 0.34239 0.34263 0.34269 0.34271 0.34277 0.34295 0.34313 0.34352 0.34357 0.34429 0.34441 0.34470 0.34642 0.36375 0.37748 0.38676 0.41572 0.41712 0.41719 0.42558 0.45015 0.45156 0.45315 0.45370 0.45623 0.45666 0.46224 0.46991 0.49222 0.49952 0.80373 0.96571 1.00197 RFO step: Lambda=-7.22884604D-07. 1 2 3 0.00133583 0.00000154 0.00000000 0.00000071 0.00000031 0.00000031 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 R35 R36 R37 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 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 2.40192 2.64149 2.80032 2.63988 2.80033 2.37249 2.37320 2.84340 2.68692 2.68691 2.84381 2.68656 2.68727 2.66216 2.06836 2.65599 2.06856 2.65423 2.06839 2.66021 2.06832 2.67977 2.68425 2.82207 2.68405 2.67996 2.82227 2.06564 2.06560 2.06863 2.06877 2.08421 2.08417 2.07635 2.07626 2.08411 2.08427 2.01321 2.01427 2.13924 2.06112 2.08094 2.05983 2.14089 2.08068 2.08937 2.08889 2.10492 2.10160 2.09400 2.08707 2.10571 2.06536 2.11210 2.10283 2.06663 2.11371 2.09899 2.09507 2.08860 2.09190 2.13073 2.06054 2.09165 2.13343 2.05808 2.09381 2.10855 2.08082 2.09169 2.11092 2.08057 2.09498 2.11786 2.07034 2.09734 2.11538 2.07045 2.14248 1.95555 2.18515 2.14311 1.95513 2.18494 1.92317 1.92366 1.82891 1.90430 1.94129 1.94175 1.82874 1.92402 1.92269 1.94230 1.94081 1.90452 0.00122 -3.13760 1.05612 -1.04652 -3.13720 -0.00136 3.13745 3.11916 1.02775 -1.07507 2.61271 -0.52948 -0.46242 2.67857 -3.08480 0.02214 -0.01039 3.09655 3.10223 -0.03322 0.02482 -3.11063 -0.46491 2.67729 2.61191 -0.52908 3.10366 -0.03168 0.02455 -3.11079 -3.08698 0.01959 -0.01091 3.09566 -0.01055 3.12832 -3.11762 0.02124 -0.01705 3.12873 3.11812 -0.01929 -0.01816 3.12785 3.11712 -0.02005 -0.01003 3.12840 -3.11673 0.02170 0.01735 -3.12156 -3.13111 0.01317 -0.00303 3.13426 -3.13803 -0.00074 -0.00321 3.14123 3.13164 -0.00711 -0.00414 3.13334 -3.13897 -0.00148 0.01767 -3.12085 -3.13041 0.01427 -0.00007 3.13866 -3.13502 0.00371 -0.00018 0.00007 0.00007 0.00007 0.00006 0.00003 0.00002 0.00005 0.00000 -0.00005 0.00008 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00007 -0.00002 0.00000 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00006 0.00005 0.00004 -0.00005 0.00001 -0.00005 0.00003 0.00002 -0.00003 -0.00004 0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 0.00005 -0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00008 -0.00008 -0.00001 0.00000 0.00000 -0.00011 0.00011 0.00002 0.00003 0.00004 -0.00005 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00009 -0.00008 0.00008 -0.00008 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00011 0.00012 -0.00011 0.00012 -0.00011 0.00014 -0.00003 0.00015 -0.00003 0.00000 -0.00001 0.00001 -0.00005 -0.00008 0.00001 -0.00006 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00017 0.00017 -0.00002 -0.00003 0.00005 -0.00007 0.00004 0.00004 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00009 -0.00006 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00011 0.00005 0.00007 -0.00011 0.00004 0.00006 0.00004 0.00007 0.00007 -0.00006 -0.00006 -0.00005 0.00008 0.00011 0.00000 -0.00003 -0.00009 -0.00006 0.00120 -0.00133 0.00017 0.00017 0.00016 -0.00166 0.00185 -0.00136 -0.00143 -0.00142 -0.00131 0.00015 -0.00135 0.00010 0.00001 0.00004 0.00005 0.00008 0.00002 0.00005 -0.00002 0.00001 0.00079 -0.00066 0.00097 -0.00048 0.00008 0.00010 -0.00009 -0.00008 -0.00013 -0.00013 0.00005 0.00005 0.00000 -0.00013 -0.00003 -0.00016 0.00003 0.00001 0.00002 -0.00001 -0.00006 -0.00008 -0.00009 -0.00011 0.00005 -0.00010 0.00005 -0.00009 -0.00008 0.00005 -0.00006 0.00007 0.00011 0.00013 0.00009 0.00011 0.00069 -0.00192 0.00071 -0.00190 0.00007 0.00009 0.00011 0.00014 -0.00011 0.00003 -0.00015 -0.00001 -0.00167 0.00194 -0.00162 0.00199 -0.00007 -0.00006 0.00013 -0.00007 0.00012 0.00000 0.00001 0.00017 0.00006 0.00001 0.00023 -0.00003 0.00005 0.00000 -0.00002 -0.00003 0.00004 -0.00003 0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00025 -0.00001 -0.00001 0.00024 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00005 0.00002 0.00002 0.00007 0.00003 -0.00009 -0.00011 0.00002 -0.00005 0.00000 0.00003 -0.00010 0.00003 0.00003 -0.00007 0.00004 -0.00001 0.00006 -0.00005 0.00000 0.00011 -0.00011 -0.00001 0.00004 -0.00003 -0.00005 0.00004 0.00001 0.00002 0.00012 -0.00014 0.00003 0.00001 -0.00004 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00011 0.00001 -0.00012 0.00007 0.00003 -0.00010 0.00001 0.00000 0.00015 -0.00001 -0.00005 -0.00009 0.00013 -0.00009 0.00010 -0.00017 0.00005 -0.00001 0.00017 0.00005 -0.00047 -0.00046 -0.00044 -0.00014 -0.00009 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-0.00163 0.00203 2.40174 2.64157 2.80041 2.63996 2.80042 2.37249 2.37320 2.84358 2.68693 2.68684 2.84404 2.68647 2.68729 2.66214 2.06835 2.65599 2.06858 2.65424 2.06842 2.66022 2.06830 2.67975 2.68423 2.82228 2.68401 2.67997 2.82248 2.06565 2.06560 2.06862 2.06876 2.08424 2.08420 2.07638 2.07629 2.08415 2.08429 2.01329 2.01433 2.13925 2.06105 2.08099 2.05979 2.14082 2.08076 2.08938 2.08887 2.10493 2.10156 2.09407 2.08704 2.10570 2.06551 2.11196 2.10280 2.06675 2.11362 2.09891 2.09513 2.08862 2.09191 2.13081 2.06044 2.09168 2.13345 2.05804 2.09381 2.10851 2.08086 2.09166 2.11091 2.08060 2.09498 2.11784 2.07036 2.09736 2.11535 2.07048 2.14247 1.95561 2.18510 2.14308 1.95521 2.18490 1.92322 1.92374 1.82913 1.90423 1.94118 1.94161 1.82895 1.92404 1.92278 1.94210 1.94077 1.90445 0.00260 -3.13889 1.05581 -1.04680 -3.13747 -0.00316 3.13921 3.12167 1.03037 -1.07244 2.61160 -0.52915 -0.46313 2.67930 -3.08453 0.02251 -0.01054 3.09650 3.10211 -0.03347 0.02509 -3.11049 -0.46423 2.67653 2.61206 -0.53036 3.10332 -0.03203 0.02472 -3.11064 -3.08644 0.02031 -0.01090 3.09585 -0.01051 3.12809 -3.11769 0.02091 -0.01737 3.12855 3.11782 -0.01945 -0.01845 3.12776 3.11696 -0.02002 -0.01007 3.12807 -3.11695 0.02120 0.01729 -3.12135 -3.13137 0.01317 -0.00285 3.13426 -3.13765 -0.00054 -0.00132 3.14038 3.13332 -0.00816 -0.00385 3.13349 -3.13862 -0.00127 0.01755 -3.12068 -3.13057 0.01437 -0.00176 3.14063 -3.13665 0.00574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000038 0.006497 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.313653e-06 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 R35 R36 R37 1 2 2 3 3 4 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 21 21 21 22 22 22 8 19 21 20 22 19 20 8 9 11 8 10 12 15 23 16 24 17 25 18 26 15 17 19 16 18 20 27 28 29 30 31 32 33 34 35 36 1.271 1.3978 1.4819 1.397 1.4819 1.2555 1.2558 1.5047 1.4219 1.4219 1.5049 1.4217 1.422 1.4088 1.0945 1.4055 1.0946 1.4046 1.0945 1.4077 1.0945 1.4181 1.4204 1.4934 1.4203 1.4182 1.4935 1.0931 1.0931 1.0947 1.0947 1.1029 1.1029 1.0988 1.0987 1.1029 1.103 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 20 8 8 9 8 8 10 1 1 6 6 6 15 7 7 16 6 6 17 7 7 18 15 15 17 16 16 18 9 9 13 10 10 14 11 11 13 12 12 14 2 2 4 3 3 5 2 2 2 31 31 32 3 3 3 34 34 35 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 9 11 11 10 12 12 6 7 7 15 23 23 16 24 24 17 25 25 18 26 26 17 19 19 18 20 20 13 27 27 14 28 28 13 29 29 14 30 30 4 13 13 5 14 14 31 32 33 32 33 33 34 35 36 35 36 36 115.3487 115.4092 122.5696 118.0937 119.2289 118.0196 122.6637 119.2143 119.7123 119.6847 120.603 120.4127 119.9775 119.5803 120.6482 118.3364 121.0144 120.4835 118.409 121.1065 120.2633 120.0387 119.6677 119.8569 122.0816 118.0604 119.8429 122.2367 117.9194 119.9665 120.8109 119.2224 119.8448 120.9467 119.2081 120.0336 121.3443 118.6217 120.169 121.2026 118.6282 122.7551 112.045 125.1997 122.7913 112.0209 125.1876 110.1897 110.2179 104.7891 109.1086 111.2277 111.2543 104.7791 110.2382 110.1619 111.2857 111.2001 109.1211 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 22 22 20 20 20 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 19 19 21 21 21 20 20 22 22 22 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 4 13 31 32 33 5 14 34 35 36 1 7 1 7 15 23 15 23 17 25 17 25 1 6 1 6 16 24 16 24 18 26 18 26 13 27 13 27 14 28 14 28 13 29 13 29 14 30 14 30 9 27 9 27 11 29 11 29 2 4 2 4 10 28 10 28 12 30 12 30 3 5 3 0.0702 -179.7714 60.5109 -59.9612 -179.7481 -0.0779 179.7626 178.7146 58.8857 -61.5972 149.6975 -30.3371 -26.4945 153.4709 -176.746 1.2685 -0.5955 177.419 177.7448 -1.9034 1.422 -178.2262 -26.6372 153.3974 149.6512 -30.3142 177.8267 -1.8151 1.4065 -178.2353 -176.8709 1.1223 -0.625 177.3681 -0.6043 179.2393 -178.6267 1.2169 -0.9769 179.2628 178.6553 -1.105 -1.0405 179.2126 178.5981 -1.1489 -0.575 179.2439 -178.5756 1.2433 0.9941 -178.852 -179.3992 0.7547 -0.1737 179.5801 -179.796 -0.0422 -0.1837 179.9794 179.4298 -0.4072 -0.2373 179.5272 -179.8495 -0.085 1.0122 -178.8113 -179.359 0.8174 -0.004 179.8319 -179.6233 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,6,7,13,14,8,19,20,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;;;s9s13;s10s14;s11s13;s12s14;s2s4s13;s3s5s14;s2;s3;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.236349 0.000000 6.943947 11.004032 0.000000 7.137342 2.260125 11.997930 0.000000 7.372764 10.250737 2.260221 11.270505 0.000000 2.370392 4.949273 7.405283 5.095673 7.249968 0.000000 2.370204 7.063578 4.951474 7.526643 5.093708 2.561146 0.000000 1.210914 6.419490 6.410189 6.568636 6.576062 1.501308 1.501382 0.000000 3.544801 4.097256 7.341595 4.843140 7.050272 1.401447 3.032407 2.525881 0.000000 2.900411 8.208317 4.099431 8.784617 4.841605 3.752860 1.401654 2.496625 4.123896 0.000000 2.906985 4.773270 8.658396 4.301267 8.403241 1.401846 3.748225 2.497188 2.432998 4.957190 0.000000 3.549994 6.857127 4.774915 7.424633 4.298706 3.027057 1.401724 2.526821 3.199589 2.432893 4.111563 0.000000 5.014054 2.353695 9.645986 2.428486 9.093258 2.788270 5.167387 4.289262 2.420079 6.389941 2.420016 5.159579 0.000000 5.013297 8.880206 2.353770 9.719903 2.428059 5.168246 2.788410 4.289449 5.170260 2.418554 6.382912 2.421427 7.391804 0.000000 4.726884 2.700869 8.546450 3.662119 8.050595 2.420892 4.391891 3.803702 1.396401 5.513928 2.806076 4.358084 1.402276 6.381900 0.000000 4.266579 9.047904 2.702431 9.803914 3.661889 4.917766 2.422779 3.785744 5.077774 1.397005 6.161114 2.808304 7.404234 1.401375 6.413393 0.000000 4.270638 3.647244 9.700224 2.907235 9.255916 2.421708 4.912909 3.785110 2.807133 6.162591 1.396399 5.062999 1.403205 7.397090 2.436146 7.301107 0.000000 4.729709 7.843952 3.647512 8.605811 2.905151 4.387604 2.420094 3.803481 4.361358 2.804801 5.501184 1.395754 6.372468 1.404095 5.452713 2.436152 6.398367 0.000000 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S 1.13246 0.85919 0.97417 0.85484 1.35483 1.06656 0.97859 0.42250 0.21264 0.30150 1.13233 0.85934 0.94713 0.88108 1.14294 1.04780 1.25278 0.34229 0.21278 0.46646 1.13233 0.85934 0.94722 0.88113 1.01376 1.23104 1.19872 0.18848 0.44117 0.39018 1.13244 0.85922 0.97276 0.83718 1.12935 1.25433 1.02839 0.26022 0.39652 0.34383 1.13244 0.85922 0.97262 0.83703 1.26991 1.04822 1.09414 0.41783 0.31385 0.26993 1.17434 0.81383 0.75697 0.42940 0.90348 0.92603 0.78932 -0.06003 -0.24534 0.17633 1.17434 0.81383 0.75702 0.43026 0.90276 0.82268 0.89314 -0.05681 0.09410 -0.16367 1.17451 0.81366 0.78922 0.36497 0.94479 0.84652 0.72596 0.10683 0.09432 0.17807 1.17436 0.81392 0.75199 0.55720 0.93066 0.92057 0.77682 0.13892 0.06499 0.23608 1.17436 0.81396 0.75260 0.55856 0.89816 0.81643 0.90976 0.04479 0.19759 0.21237 1.17436 0.81397 0.75293 0.56010 0.90054 0.95446 0.76945 0.04741 0.20533 0.20371 1.17436 0.81392 0.75239 0.55867 0.92950 0.80063 0.89782 0.14427 0.16382 0.12842 1.17432 0.81387 0.75703 0.44955 0.88707 0.93058 0.80681 -0.06198 -0.16906 0.17392 1.17433 0.81387 0.75702 0.45027 0.88879 0.83070 0.90476 -0.02628 0.10327 -0.13334 1.17437 0.81396 0.75319 0.56289 0.90283 0.95880 0.75982 0.01974 0.19419 0.19319 1.17437 0.81395 0.75222 0.57654 0.93123 0.79874 0.89086 0.13600 0.14601 0.11455 1.17437 0.81395 0.75231 0.57504 0.92992 0.92466 0.76628 0.15022 0.06638 0.21376 1.17437 0.81397 0.75307 0.56223 0.90131 0.81116 0.90922 0.05810 0.20424 0.17889 1.17452 0.81380 0.80441 0.20458 0.91672 0.80975 0.76651 0.09966 0.08913 0.15625 1.17452 0.81380 0.80433 0.20460 0.87317 0.80659 0.81327 0.08657 0.14313 0.11635 1.17434 0.81429 0.75412 0.66265 0.77778 0.89545 0.97374 0.08940 0.16637 0.19290 1.17434 0.81429 0.75413 0.66261 0.73297 0.92991 0.98415 0.08531 0.16843 0.19462 0.51575 0.21671 0.51276 0.21660 0.51272 0.21563 0.51549 0.21561 0.51055 0.20916 0.51048 0.20914 0.51060 0.21662 0.51073 0.21684 0.51325 0.24485 0.51322 0.24514 0.51508 0.25303 0.51500 0.25248 0.51300 0.24526 0.51349 0.24500 -1.1975 3.2102 -0.7725 3.5123 -109.5761 -126.8480 -128.5691 10.8433 8.1722 -6.5112 12.0883 -5.1836 -6.9047 10.8433 8.1722 -6.5112 -192.2224 6.3495 21.0013 54.8379 92.3176 -67.1352 -1.6061 -11.5031 21.8543 22.6185 -10924.0194 -1621.6171 -598.0380 372.1908 -107.2569 87.6969 -281.3627 -205.5301 -203.8807 -2015.4931 -2258.3747 -405.9732 -115.2505 1.4913 67.3199 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 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,6,7,13,14,8,19,20,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;;;s9s13;s10s14;s11s13;s12s14;s2s4s13;s3s5s14;s2;s3;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.357965 0.000000 7.000800 11.539348 0.000000 7.114369 2.330037 12.448403 0.000000 7.432045 10.630341 2.330004 11.711222 0.000000 2.403204 5.050394 7.603924 5.135807 7.371652 0.000000 2.403062 7.259507 5.051429 7.678656 5.134727 2.614219 0.000000 1.271042 6.529602 6.508483 6.601517 6.620636 1.504662 1.504877 0.000000 3.653626 4.181524 7.638541 4.888709 7.154869 1.421855 3.106916 2.566919 0.000000 2.858181 8.531749 4.181937 8.966634 4.886837 3.846443 1.421665 2.509160 4.350326 0.000000 2.859564 4.844998 8.890140 4.297845 8.650185 1.421851 3.847589 2.510104 2.453099 5.015114 0.000000 3.654400 7.037549 4.846542 7.696466 4.297044 3.108898 1.422045 2.568427 3.161855 2.452917 4.353574 0.000000 5.056611 2.398138 10.033176 2.442916 9.400479 2.836880 5.305526 4.339868 2.447695 6.591350 2.446949 5.347069 0.000000 5.055598 9.269819 2.397191 10.087892 2.443206 5.306831 2.837129 4.340296 5.346365 2.445332 6.594220 2.449384 7.692041 0.000000 4.815468 2.772802 8.924713 3.712645 8.254489 2.456468 4.500867 3.851371 1.408753 5.758970 2.829438 4.407810 1.418073 6.634034 0.000000 4.242438 9.447303 2.776479 10.081300 3.716495 5.038282 2.456357 3.812067 5.320769 1.405489 6.276581 2.832542 7.670095 1.420336 6.703502 0.000000 4.242673 3.703165 10.012268 2.894215 9.572776 2.453696 5.036302 3.810536 2.828987 6.273514 1.404556 5.320743 1.420444 7.669854 2.456454 7.481170 0.000000 4.813191 8.128377 3.698975 8.972729 2.890110 4.501342 2.453903 3.850302 4.406800 2.825524 5.761241 1.407720 6.634314 1.418175 5.590422 2.456275 6.703010 0.000000 6.507047 1.397817 11.406074 1.255465 10.639797 4.329611 6.777220 5.831819 3.830861 8.069632 3.795521 6.721895 1.493377 9.068921 2.547677 9.117283 2.498705 7.952569 0.000000 6.523908 10.453668 1.396965 11.411572 1.255844 6.761509 4.329871 5.833408 6.691210 3.829835 8.055396 3.796679 9.031945 1.493482 7.912934 2.551639 9.089902 2.495024 10.359168 0.000000 8.782715 1.481863 12.955728 2.726275 11.960476 6.503874 8.738120 7.992763 5.663105 10.013149 6.181793 8.478370 3.760210 10.701214 4.254391 10.916232 4.928742 9.533258 2.433810 11.846144 0.000000 8.477905 12.781958 1.481869 13.790024 2.727647 9.033995 6.504968 7.975323 8.996182 5.663512 10.328717 6.183455 11.385721 3.759983 10.237671 4.258030 11.421415 4.925174 12.723789 2.433915 14.167194 0.000000 3.977857 4.818550 6.823366 5.846717 6.329128 2.185150 2.813642 2.797207 1.094532 3.915942 3.446849 2.705657 3.437301 4.614991 2.169079 4.686137 3.923198 3.740982 4.713543 5.880690 6.272710 8.138265 0.000000 2.547450 8.913240 4.842057 9.179856 5.858360 4.097895 2.167175 2.673460 4.785539 1.094634 5.104971 3.435703 6.874798 3.445506 6.167313 2.181525 6.417384 3.919732 8.356915 4.728582 10.387955 6.297212 4.482506 0.000000 2.550958 5.830549 9.095134 4.976745 9.026149 2.168071 4.101155 2.676385 3.436229 5.107488 1.094546 4.790407 3.447074 6.879732 3.923565 6.422586 2.181581 6.171170 4.678901 8.353682 7.104590 10.549459 4.340000 5.042296 0.000000 3.980328 6.221724 5.819368 6.877364 4.953187 2.818432 2.185960 2.800488 2.709292 3.447065 3.921717 1.094509 4.619069 3.438933 3.745684 3.926708 4.688915 2.169074 5.915287 4.663444 7.628033 7.090330 2.471139 4.339875 4.488978 0.000000 5.774123 2.407102 9.194279 4.016511 8.379709 3.451772 5.177133 4.743601 2.181037 6.381509 3.922327 4.908213 2.172392 6.984077 1.093092 7.183415 3.441978 5.919821 2.762533 8.146495 3.806434 10.430634 2.509062 6.862424 5.016406 4.239121 0.000000 4.920230 10.438575 2.413311 11.065168 4.021971 5.986469 3.451993 4.687882 6.303722 2.179506 7.190848 3.925504 8.654654 2.174250 7.690757 1.093068 8.430475 3.441417 10.108374 2.767708 11.907983 3.812091 5.651638 2.531667 7.263518 5.019623 8.158664 0.000000 4.928980 4.042871 10.999694 2.553719 10.570110 3.454110 5.990708 4.693244 3.923400 7.194823 2.184186 6.308391 2.169253 8.660082 3.438900 8.437039 1.094673 7.694975 2.671260 10.087180 5.030003 12.416039 5.017555 7.266006 2.539530 5.657674 4.331497 9.367817 0.000000 5.777732 8.263425 4.037278 9.240284 2.547267 5.186254 3.453959 4.749185 4.916273 3.919918 6.393161 2.185619 6.994793 2.167352 5.929364 3.439199 7.193184 1.094748 8.203781 2.666279 9.599888 5.024853 4.242475 5.014122 6.874944 2.516745 6.125511 4.331417 8.172390 0.000000 9.029513 2.130842 13.591366 2.712266 12.737262 6.873964 9.226983 8.356856 6.139784 10.454752 6.428660 9.117262 4.106668 11.341124 4.755048 11.438005 5.130424 10.235678 2.726941 12.541232 1.102918 14.843660 6.805006 10.726495 7.282482 8.324423 4.414423 12.396112 5.092702 10.390700 0.000000 9.152257 2.131180 13.378711 2.704336 12.273351 6.873922 9.124289 8.370717 6.140010 10.458614 6.433948 8.787070 4.107073 11.080095 4.757973 11.356805 5.133384 9.842642 2.723367 12.215496 1.102897 14.581016 6.812634 10.870665 7.294259 7.857230 4.422947 12.382939 5.096238 9.846241 1.797001 0.000000 9.360450 2.057773 13.007803 3.792539 11.930942 7.033706 9.082859 8.482679 6.021000 10.324552 6.901911 8.727569 4.455433 10.831101 4.642592 11.127713 5.744208 9.670634 3.313853 11.887267 1.098759 14.154002 6.463415 10.757781 7.885955 7.897999 3.955804 12.107007 5.975878 9.663199 1.816935 1.817206 0.000000 8.825297 13.518841 2.057609 14.477243 3.793473 9.601357 7.034419 8.450990 9.637124 6.021294 10.882003 6.903218 12.052060 4.454227 10.920146 4.644913 12.028958 5.739972 13.422777 3.313325 14.924078 1.098709 8.789032 6.490830 11.041320 7.874231 11.148366 3.960055 13.013173 5.970323 15.551672 15.376638 14.929591 0.000000 8.978782 12.688108 2.131415 13.866801 2.691847 9.291663 6.872542 8.359175 9.084544 6.143919 10.637255 6.426810 11.473640 4.102985 10.249785 4.763379 11.643887 5.122156 12.750893 2.716404 14.029940 1.102864 8.152014 6.841356 10.961703 7.267648 10.326913 4.432086 12.673019 5.081833 14.731948 14.471650 13.931887 1.817479 0.000000 8.853255 13.161652 2.130522 14.104013 2.728418 9.401058 6.877613 8.349587 9.415871 6.136450 10.642473 6.439245 11.740799 4.111391 10.642779 4.757567 11.735406 5.135573 13.070048 2.734957 14.537125 1.102950 8.614058 6.821873 10.825459 7.276450 10.863836 4.416764 12.699164 5.097719 15.257356 14.876173 14.546556 1.816621 1.797141 0.000000 0.7037861 0.0914229 0.0828779 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10037 LenP2D= 31751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.65936646586 -1030.76995142744 -0.110584961578 -1030.86860842247 -0.098656995033 -1030.32782328701 0.540785135462 -1030.98960421229 -0.661780925274 -1031.03364557175 -0.044041359463 -1031.03479123724 -0.001145665496 -1031.03487290096 -0.000081663715 -1031.03489129129 -0.000018390333 -1031.03489596951 -0.000004678219 -1031.03484798192 0.000047987593 -1031.03484793751 0.000000044408 -1031.03484823159 -0.000000294083 -1031.03484834341 -0.000000111816 -1031.03484835612 -0.000000012709 -1031.03484835649 -0.000000000372 -1031.03484835660 -0.000000000110 -1031.03484835662 -0.000000000015 -1031.03484836 18 1.027410513582e+03 -5.599559953100e+03 1.945729470846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.71128226e-01 1.26298725e+00 -3.03936270e-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 35 36 8 8 8 8 8 6 6 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 -0.001794242 -0.072785435 -0.035629484 -0.014506162 0.010006078 -0.007081049 0.002302693 -0.010133799 -0.015795348 0.051466034 -0.039925418 0.025746878 -0.004852615 0.036780407 0.059313615 -0.010373264 -0.006962192 -0.000204924 0.010128263 -0.004694942 -0.005277265 0.001609928 0.064495860 0.031597805 -0.004113271 0.008827590 -0.000995521 -0.005817120 -0.005072675 -0.008058695 0.005310104 -0.010449922 0.001004105 0.005106513 0.004639114 0.008094322 0.010809809 0.000495810 0.003723632 -0.006464890 0.007119410 0.007702438 -0.001963252 0.012728183 -0.003841824 -0.005740038 -0.004773828 -0.011916745 0.004745236 -0.009923366 0.003153273 0.001073513 0.004274596 0.010012178 -0.045151820 0.026279839 -0.020728154 0.010510461 -0.030747004 -0.045420621 -0.001543932 0.005946404 -0.001622763 -0.003126375 -0.001549695 -0.005503543 -0.001985712 0.000990884 -0.000495098 0.001447715 -0.000829265 -0.000518614 -0.001526055 -0.000884219 -0.000314227 0.002001581 0.000103448 0.000877590 0.000828082 -0.001274189 0.000260518 0.000494731 0.000931382 0.001288758 0.000953000 0.001331947 0.000442334 -0.001578930 0.000351024 -0.000109867 0.006503004 0.000156831 -0.000976176 0.004525048 0.001147320 0.004621298 0.005325088 0.004557328 0.001022047 -0.006585344 0.002572747 -0.000076053 -0.002822399 0.005566405 0.001490766 -0.005195383 0.000703345 0.004214414 0.072785435 0.016833121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.05330545432 -1031.05334019951 -0.000034745185 -1031.05334023211 -0.000000032605 -1031.05334031048 -0.000000078364 -1031.05334042053 -0.000000110052 -1031.05334043247 -0.000000011943 -1031.05334043276 -0.000000000291 -1031.05334043277 -0.000000000009 -1031.05334043280 -0.000000000026 -1031.05334043 9 1.026169788574e+03 -5.545015309868e+03 1.919260454118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.818022 -18.817634 -18.769371 -18.768991 -18.766762 -10.039385 -10.038903 -10.003403 -9.958667 -9.958435 -9.945497 -9.945174 -9.941174 -9.940911 -9.933563 -9.933452 -9.931485 -9.930987 -9.930262 -9.929055 -9.928335 -9.927849 -1.017770 -1.017294 -0.960638 -0.939325 -0.938941 -0.808143 -0.804091 -0.736711 -0.721249 -0.701262 -0.699797 -0.673691 -0.665815 -0.620993 -0.592478 -0.572505 -0.566964 -0.535788 -0.522434 -0.517048 -0.493971 -0.484053 -0.462187 -0.437859 -0.433332 -0.432900 -0.432304 -0.419261 -0.416078 -0.405051 -0.404426 -0.400228 -0.396401 -0.395639 -0.388639 -0.377553 -0.376736 -0.374768 -0.365229 -0.350599 -0.343277 -0.340391 -0.327390 -0.323467 -0.320823 -0.310956 -0.310732 -0.267968 -0.267583 -0.253646 -0.251508 -0.250826 -0.249684 -0.239296 -0.238736 -0.216375 -0.128644 -0.100231 -0.063766 -0.059437 -0.055544 -0.013250 0.020162 0.033644 0.033973 0.080865 0.085122 0.086406 0.087431 0.090948 0.102218 0.132941 0.137821 0.138561 0.144181 0.147486 0.148211 0.148971 0.152633 0.165639 0.165786 0.168387 0.172991 0.176616 0.185657 0.194422 0.195846 0.202785 0.209599 0.216706 0.217079 0.221392 0.224834 0.228440 0.246674 0.249472 0.253757 0.258904 0.264665 0.269708 0.274462 0.278055 0.294633 0.299532 0.307338 0.308760 0.312676 0.314388 0.317587 0.331754 0.332854 0.338823 0.344142 0.349934 0.354418 0.357780 0.362851 0.366347 0.371493 0.380166 0.384461 0.394095 0.396132 0.401818 0.407052 0.418333 0.419681 0.428617 0.437209 0.442366 0.454142 0.460665 0.465982 0.479838 0.484774 0.495779 0.498167 0.513141 0.525028 0.535566 0.539562 0.571561 0.601378 0.608505 0.609684 0.619754 0.629406 0.645083 0.650796 0.668061 0.679370 0.691857 0.696364 0.704054 0.713394 0.720848 0.732124 0.778341 0.783597 0.798238 0.816118 0.817737 0.824572 0.829893 0.833058 0.850637 0.856973 0.864225 0.900090 0.907794 0.915270 0.931356 0.945762 0.962119 0.963398 0.991648 0.996942 1.022700 1.031622 1.036331 1.036580 1.048183 1.050723 1.068453 1.076688 1.091119 1.106888 1.114155 1.114862 1.201004 1.202426 1.212525 1.230010 1.267258 1.272009 1.376056 1.380577 1.462464 1.470497 1.644961 1.650914 1.654585 1.731963 1.732328 22.236133 22.370140 22.464931 22.483236 22.498489 22.499532 22.529563 22.551868 22.557913 22.596534 22.631127 22.641483 22.657728 22.718061 22.722066 22.763000 22.767203 41.497629 41.498151 41.532573 41.543978 41.544455 29.115998 29.116020 29.117097 29.117077 29.117087 15.956062 15.956053 15.954774 15.958461 15.958463 15.953736 15.953733 15.953457 15.953510 15.953918 15.953943 15.954147 15.954096 15.954067 15.953996 15.954048 15.954084 2.487336 2.487197 2.603793 2.817855 2.818226 1.537459 1.514759 1.673656 1.661594 1.625349 1.630942 1.681412 1.682602 1.676933 1.618879 1.488750 1.521068 1.906390 1.653659 1.297952 1.333951 1.625302 1.579084 1.602690 1.376520 1.336479 1.454197 1.374461 1.450855 1.920701 2.032226 1.620945 1.298474 1.214592 1.423418 1.662956 1.241015 1.441203 1.460657 1.727706 1.615819 1.227206 1.469582 1.686863 1.681338 1.977322 1.937868 2.236714 2.241029 1.294654 1.269929 1.573640 1.239218 2.453426 2.451147 2.352068 1.844069 1.795452 1.386378 2.076151 1.482680 1.957856 1.998150 2.030633 2.033022 1.245191 1.310464 1.579152 1.430443 1.103986 1.821726 1.443883 1.354314 1.369373 1.380261 1.823623 1.717937 1.862427 1.659102 1.104936 1.099360 1.738708 1.466334 1.503725 1.713973 1.293985 1.362860 1.406863 1.866741 1.192928 1.194428 1.628208 1.806786 1.419798 1.689327 1.454350 1.544616 1.524428 1.477562 1.819443 1.449003 1.948158 2.047112 1.843383 1.434267 1.475865 1.944010 1.588823 1.350428 1.410934 1.816124 1.930354 1.655532 1.736139 1.641713 1.720904 1.807705 1.608936 1.752752 2.189632 1.668626 2.293846 2.049856 1.774960 1.825745 1.864800 1.669121 2.081515 2.224279 1.635178 1.753561 2.245570 2.149839 2.657976 2.177711 1.933621 1.795751 2.216328 2.686665 1.941863 2.441544 2.315185 2.378886 3.283562 3.065483 2.800945 2.272354 2.071092 2.150467 2.290202 2.166846 2.600883 2.712429 2.654116 2.636624 2.461131 2.443957 2.435256 2.551634 2.387195 2.622307 2.657094 2.595093 2.741604 2.665928 2.857187 2.685149 2.627786 2.681470 2.713210 2.887369 2.882913 2.951782 2.940676 2.933021 2.873500 2.794919 2.843768 3.118961 2.511577 2.508536 3.009489 3.013485 2.681481 2.629484 2.835844 2.911911 2.817733 2.982149 2.699469 2.686908 2.786832 2.852767 2.904128 2.911858 2.845533 2.863034 2.951423 2.961784 5.103748 5.053365 5.123235 5.398519 5.401974 57.413117 57.409457 57.413745 57.406068 57.391321 57.391062 57.407731 57.408009 57.407164 57.406452 57.398549 57.390692 57.382522 57.399603 57.399324 57.380571 57.383291 105.849007 105.848925 105.844208 105.840392 105.840335 1.026169788574D+03 PT2909.400S 2018-04-20T14:28:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O C C 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 -0.157275 -0.284925 -0.283373 -0.214245 -0.215202 0.335670 0.332339 -0.038843 -0.365506 -0.378586 -0.382263 -0.363805 0.237884 0.236621 -0.332955 -0.334453 -0.366895 -0.366559 0.164669 0.163684 -0.501037 -0.500752 0.267537 0.270641 0.271643 0.268901 0.280295 0.280384 0.272776 0.272429 0.241895 0.241642 0.231897 0.232524 0.241737 0.241503 0.00000 -10.03938 -10.03890 -10.00340 -9.95867 -9.95843 -9.94550 -9.94517 -9.94117 -9.94091 -9.93356 -9.93345 -9.93148 -9.93099 -9.93026 -9.92906 -9.92834 -9.92785 -1.01777 -1.01729 -0.96064 -0.93932 -0.93894 -0.80814 -0.80409 -0.73671 -0.72125 -0.70126 -0.69980 -0.67369 -0.66581 -0.62099 -0.59248 -0.57251 -0.56696 -0.53579 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,6,7,13,14,8,19,20,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;;;s9s13;s10s14;s11s13;s12s14;s2s4s13;s3s5s14;s2;s3;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000299003 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,6,7,13,14,8,19,20,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;;;s9s13;s10s14;s11s13;s12s14;s2s4s13;s3s5s14;s2;s3;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8214.inp" -scrdir="/scratch/" chk=000299003-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 000299003 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 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 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 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| 0.000377 0.000088 0.064618 0.016327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.330155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1568.5317219089 248 584 248 78 78 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 36 36 36 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 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,6,7,13,14,8,19,20,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;;;s9s13;s10s14;s11s13;s12s14;s2s4s13;s3s5s14;s2;s3;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.357965 0.000000 7.000800 11.539348 0.000000 7.114369 2.330037 12.448403 0.000000 7.432044 10.630342 2.330004 11.711222 0.000000 2.403204 5.050394 7.603923 5.135807 7.371652 0.000000 2.403062 7.259507 5.051429 7.678657 5.134727 2.614219 0.000000 1.271042 6.529602 6.508483 6.601517 6.620636 1.504662 1.504877 0.000000 3.653626 4.181524 7.638542 4.888709 7.154870 1.421855 3.106916 2.566919 0.000000 2.858181 8.531750 4.181936 8.966634 4.886836 3.846443 1.421664 2.509160 4.350327 0.000000 2.859564 4.844998 8.890140 4.297845 8.650185 1.421851 3.847589 2.510104 2.453098 5.015114 0.000000 3.654400 7.037549 4.846542 7.696466 4.297044 3.108897 1.422045 2.568427 3.161855 2.452917 4.353573 0.000000 5.056611 2.398139 10.033176 2.442916 9.400479 2.836881 5.305526 4.339868 2.447695 6.591350 2.446948 5.347069 0.000000 5.055598 9.269819 2.397191 10.087892 2.443206 5.306830 2.837129 4.340297 5.346365 2.445332 6.594220 2.449384 7.692041 0.000000 4.815468 2.772802 8.924713 3.712645 8.254489 2.456468 4.500867 3.851371 1.408753 5.758970 2.829437 4.407810 1.418073 6.634034 0.000000 4.242438 9.447304 2.776479 10.081301 3.716494 5.038282 2.456357 3.812068 5.320770 1.405489 6.276581 2.832543 7.670095 1.420336 6.703502 0.000000 4.242673 3.703166 10.012268 2.894216 9.572776 2.453697 5.036303 3.810536 2.828987 6.273515 1.404556 5.320743 1.420444 7.669854 2.456454 7.481170 0.000000 4.813191 8.128378 3.698975 8.972729 2.890110 4.501341 2.453903 3.850303 4.406801 2.825523 5.761241 1.407720 6.634314 1.418175 5.590422 2.456275 6.703011 0.000000 6.507047 1.397817 11.406074 1.255466 10.639797 4.329611 6.777221 5.831819 3.830861 8.069633 3.795521 6.721895 1.493377 9.068921 2.547677 9.117284 2.498706 7.952569 0.000000 6.523908 10.453668 1.396965 11.411572 1.255844 6.761508 4.329871 5.833408 6.691210 3.829834 8.055395 3.796679 9.031945 1.493481 7.912934 2.551639 9.089902 2.495023 10.359168 0.000000 8.782714 1.481863 12.955727 2.726275 11.960475 6.503873 8.738120 7.992762 5.663104 10.013149 6.181793 8.478369 3.760210 10.701213 4.254391 10.916232 4.928742 9.533258 2.433809 11.846144 0.000000 8.477905 12.781958 1.481869 13.790025 2.727647 9.033995 6.504967 7.975323 8.996183 5.663512 10.328717 6.183455 11.385721 3.759983 10.237671 4.258029 11.421416 4.925174 12.723789 2.433915 14.167194 0.000000 3.977857 4.818550 6.823366 5.846717 6.329129 2.185150 2.813642 2.797207 1.094532 3.915943 3.446849 2.705657 3.437301 4.614991 2.169078 4.686137 3.923198 3.740982 4.713543 5.880690 6.272709 8.138266 0.000000 2.547450 8.913241 4.842057 9.179856 5.858360 4.097896 2.167175 2.673460 4.785540 1.094634 5.104971 3.435704 6.874798 3.445506 6.167313 2.181526 6.417384 3.919732 8.356915 4.728582 10.387955 6.297212 4.482506 0.000000 2.550958 5.830550 9.095134 4.976746 9.026148 2.168071 4.101155 2.676385 3.436229 5.107488 1.094546 4.790407 3.447074 6.879732 3.923565 6.422586 2.181581 6.171170 4.678902 8.353682 7.104590 10.549459 4.340000 5.042296 0.000000 3.980328 6.221725 5.819368 6.877364 4.953186 2.818431 2.185960 2.800488 2.709292 3.447065 3.921717 1.094508 4.619069 3.438933 3.745684 3.926707 4.688915 2.169074 5.915288 4.663444 7.628033 7.090330 2.471139 4.339875 4.488978 0.000000 5.774122 2.407102 9.194278 4.016511 8.379709 3.451772 5.177133 4.743600 2.181037 6.381509 3.922326 4.908212 2.172392 6.984076 1.093092 7.183414 3.441978 5.919820 2.762533 8.146494 3.806434 10.430634 2.509062 6.862424 5.016406 4.239120 0.000000 4.920230 10.438576 2.413310 11.065169 4.021970 5.986469 3.451993 4.687883 6.303723 2.179506 7.190849 3.925504 8.654654 2.174250 7.690758 1.093068 8.430476 3.441416 10.108375 2.767707 11.907983 3.812090 5.651639 2.531668 7.263519 5.019623 8.158664 0.000000 4.928981 4.042871 10.999694 2.553719 10.570110 3.454110 5.990709 4.693244 3.923400 7.194824 2.184187 6.308392 2.169253 8.660083 3.438899 8.437039 1.094673 7.694976 2.671261 10.087181 5.030002 12.416039 5.017556 7.266007 2.539530 5.657675 4.331496 9.367818 0.000000 5.777732 8.263426 4.037278 9.240285 2.547267 5.186254 3.453960 4.749186 4.916273 3.919918 6.393161 2.185619 6.994794 2.167352 5.929364 3.439199 7.193185 1.094748 8.203781 2.666279 9.599887 5.024853 4.242476 5.014122 6.874944 2.516745 6.125511 4.331417 8.172391 0.000000 9.029513 2.130842 13.591366 2.712267 12.737262 6.873964 9.226983 8.356856 6.139784 10.454753 6.428660 9.117262 4.106668 11.341124 4.755049 11.438006 5.130425 10.235679 2.726941 12.541232 1.102918 14.843660 6.805006 10.726495 7.282483 8.324423 4.414423 12.396113 5.092703 10.390700 0.000000 9.152257 2.131180 13.378711 2.704337 12.273352 6.873923 9.124290 8.370717 6.140010 10.458615 6.433948 8.787070 4.107073 11.080095 4.757973 11.356806 5.133384 9.842642 2.723367 12.215496 1.102897 14.581016 6.812634 10.870665 7.294260 7.857230 4.422948 12.382939 5.096239 9.846242 1.797001 0.000000 9.360450 2.057773 13.007803 3.792540 11.930942 7.033706 9.082860 8.482679 6.021000 10.324553 6.901911 8.727569 4.455433 10.831101 4.642592 11.127714 5.744209 9.670635 3.313853 11.887267 1.098759 14.154002 6.463415 10.757782 7.885956 7.897999 3.955805 12.107008 5.975878 9.663200 1.816935 1.817206 0.000000 8.825297 13.518841 2.057609 14.477243 3.793473 9.601357 7.034419 8.450990 9.637124 6.021294 10.882002 6.903218 12.052060 4.454227 10.920146 4.644913 12.028958 5.739972 13.422777 3.313325 14.924077 1.098709 8.789032 6.490830 11.041319 7.874230 11.148365 3.960055 13.013173 5.970322 15.551672 15.376638 14.929591 0.000000 8.978782 12.688108 2.131415 13.866802 2.691846 9.291663 6.872542 8.359176 9.084544 6.143919 10.637255 6.426810 11.473640 4.102985 10.249785 4.763378 11.643887 5.122156 12.750893 2.716404 14.029939 1.102864 8.152014 6.841356 10.961703 7.267648 10.326912 4.432085 12.673019 5.081833 14.731948 14.471650 13.931887 1.817479 0.000000 8.853256 13.161653 2.130522 14.104014 2.728419 9.401058 6.877613 8.349588 9.415872 6.136449 10.642473 6.439245 11.740799 4.111392 10.642779 4.757567 11.735407 5.135573 13.070048 2.734958 14.537126 1.102951 8.614059 6.821873 10.825459 7.276450 10.863836 4.416763 12.699165 5.097719 15.257357 14.876174 14.546557 1.816621 1.797141 0.000000 C17H14O5 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 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,9,11,10,12,15,17,16,18,6,7,13,14,8,19,20,1,4,5,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s6;s7;;;s9s13;s10s14;s11s13;s12s14;s2s4s13;s3s5s14;s2;s3;s9;s10;s11;s12;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7037862 0.0914229 0.0828779 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= 12880 NPrTT= 66934 LenC2= 10037 LenP2D= 31751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.67550933318 -1030.76787447179 -0.092365138606 -1030.84580050473 -0.077926032946 -1030.30372586681 0.542074637929 -1031.01785390760 -0.714128040799 -1031.05109496790 -0.033241060291 -1031.05294822824 -0.001853260346 -1031.05318694489 -0.000238716648 -1031.05323552739 -0.000048582502 -1031.05324200530 -0.000006477907 -1031.05335626550 -0.000114260199 -1031.05335597120 0.000000294292 -1031.05335656491 -0.000000593704 -1031.05335663940 -0.000000074493 -1031.05335668299 -0.000000043593 -1031.05335668382 -0.000000000825 -1031.05335668395 -0.000000000133 -1031.05335668395 0.000000000001 -1031.05335668 18 1.026169625619e+03 -5.545014808907e+03 1.919260104695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409051. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 7.15D+02 1.42D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.55D+02 2.45D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.15D+00 1.12D-01. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 9.09D-04 2.30D-03. 93 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.48D-07 2.27D-05. 14 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.42D-11 2.04D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.34D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.957 -1.353 199.328 -16.097 -3.207 110.605 547.557 -14.561 464.646 -51.883 -19.533 203.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2661.700S 2018-04-20T14:40:05.000+02:00 -18.81803 -18.81763 -18.76937 -18.76899 -18.76677 -10.03938 -10.03890 -10.00341 -9.95867 -9.95843 -9.94550 -9.94518 -9.94118 -9.94092 -9.93357 -9.93346 -9.93149 -9.93099 -9.93027 -9.92906 -9.92834 -9.92785 -1.01777 -1.01729 -0.96064 -0.93933 -0.93894 -0.80815 -0.80409 -0.73671 -0.72125 -0.70127 -0.69980 -0.67369 -0.66582 -0.62100 -0.59248 -0.57251 -0.56697 -0.53579 -0.52244 -0.51705 -0.49397 -0.48405 -0.46219 -0.43786 -0.43333 -0.43290 -0.43231 -0.41926 -0.41608 -0.40505 -0.40443 -0.40023 -0.39640 -0.39564 -0.38864 -0.37755 -0.37674 -0.37477 -0.36523 -0.35060 -0.34328 -0.34039 -0.32739 -0.32347 -0.32082 -0.31096 -0.31073 -0.26797 -0.26758 -0.25365 -0.25151 -0.25083 -0.24969 -0.23930 -0.23874 -0.21638 -0.12865 -0.10023 -0.06377 -0.05944 -0.05555 -0.01325 0.02016 0.03364 0.03397 0.08086 0.08512 0.08641 0.08743 0.09094 0.10222 0.13293 0.13782 0.13856 0.14418 0.14748 0.14821 0.14897 0.15263 0.16563 0.16579 0.16838 0.17299 0.17660 0.18565 0.19441 0.19583 0.20277 0.20960 0.21669 0.21708 0.22138 0.22483 0.22843 0.24667 0.24946 0.25376 0.25885 0.26465 0.26970 0.27444 0.27804 0.29463 0.29952 0.30735 0.30874 0.31266 0.31436 0.31756 0.33174 0.33287 0.33882 0.34415 0.34992 0.35441 0.35776 0.36283 0.36634 0.37149 0.38016 0.38444 0.39409 0.39613 0.40183 0.40707 0.41834 0.41969 0.42861 0.43720 0.44236 0.45417 0.46067 0.46597 0.47983 0.48478 0.49581 0.49817 0.51315 0.52502 0.53557 0.53957 0.57157 0.60138 0.60852 0.60969 0.61975 0.62942 0.64501 0.65073 0.66808 0.67941 0.69186 0.69635 0.70405 0.71339 0.72084 0.73212 0.77833 0.78359 0.79825 0.81612 0.81774 0.82457 0.82989 0.83305 0.85064 0.85697 0.86423 0.90007 0.90781 0.91527 0.93136 0.94575 0.96211 0.96340 0.99165 0.99693 1.02267 1.03158 1.03632 1.03658 1.04815 1.05069 1.06845 1.07668 1.09111 1.10688 1.11416 1.11486 1.20100 1.20241 1.21251 1.23000 1.26725 1.27202 1.37604 1.38057 1.46248 1.47051 1.64497 1.65093 1.65460 1.73198 1.73233 22.23613 22.37014 22.46493 22.48323 22.49848 22.49953 22.52956 22.55186 22.55791 22.59653 22.63112 22.64148 22.65772 22.71806 22.72206 22.76300 22.76720 41.49763 41.49815 41.53257 41.54398 41.54445 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 35 36 O O O O O C C 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 -0.211684 -0.286109 -0.284099 -0.245372 -0.247145 0.316076 0.312974 0.002854 -0.361933 -0.354455 -0.358017 -0.362472 0.238542 0.237623 -0.340738 -0.335920 -0.354348 -0.359495 0.173550 0.173116 -0.499622 -0.499371 0.270897 0.275181 0.276839 0.272101 0.276392 0.276364 0.275342 0.274883 0.245063 0.244857 0.233992 0.234856 0.244588 0.244693 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O C C C C C C C C C C C C C C C C C -0.211684 -0.286109 -0.284099 -0.245372 -0.247145 0.316076 0.312974 0.002854 -0.091035 -0.079274 -0.081178 -0.090372 0.238542 0.237623 -0.064347 -0.059556 -0.079006 -0.084612 0.173550 0.173116 0.224289 0.224766 0.00000 4.96032758e-01 -1.16877952e+00 -5.87143355e-01 3.51956566e+02 -1.35291025e+00 1.99328261e+02 -1.60971075e+01 -3.20722185e+00 1.10605238e+02 -2.2431 0.0004 0.0006 0.0011 3.6159 7.9968 24.9600 31.7393 36.1110 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9144 31.7304 36.1083 59.3302 68.4113 77.0067 89.0354 98.1833 104.4458 113.4329 133.9684 142.5643 169.5530 208.3663 219.0015 250.3134 273.4086 290.4357 304.3230 307.5403 404.3859 408.3854 417.9803 426.9836 449.4715 472.1633 483.3561 493.6819 577.4644 625.8563 631.5331 657.1017 674.7100 684.6878 705.5597 711.8638 762.1417 769.2008 783.0961 794.2623 865.6850 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