Gaussian 09 GINC-KIMIK2030 CBGUSER 000292002 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:10,20,19,17,18,13,12,14,15,11,8,9,6,5,7,16,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s7;s4;s6;s8;s11s12;s9;s9;s2s3s6;s14;s15;s17s18;s2;s8;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17004.inp" -scrdir="/scratch/" chk=000292002.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 000292002 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 20 20 20 7 16 20 16 5 7 10 6 8 11 16 9 12 21 14 15 22 23 24 13 25 13 26 27 17 28 18 29 19 30 19 31 32 33 34 35 1.2182 1.3785 1.4542 1.207 1.4422 1.4102 1.4864 1.4098 1.405 1.4006 1.4869 1.4963 1.3959 1.0902 1.4018 1.4003 1.1055 1.1012 1.1084 1.3965 1.0915 1.3997 1.0911 1.0894 1.3972 1.0906 1.3979 1.0956 1.3993 1.0888 1.3987 1.0889 1.0893 1.0948 1.0948 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 7 4 4 6 5 5 11 1 1 4 5 5 12 7 7 14 4 4 4 22 22 23 6 6 13 8 8 13 11 11 12 9 9 17 9 9 18 2 2 3 14 14 19 15 15 19 17 17 18 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 20 7 10 10 6 8 8 11 16 16 4 9 9 12 21 21 14 15 15 22 23 24 23 24 24 13 25 25 13 26 26 12 27 27 17 28 28 18 29 29 3 6 6 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 116.8152 123.7174 116.321 119.7751 120.1385 119.977 119.8841 119.9078 120.579 119.5129 119.294 123.8853 116.8189 119.6421 119.8677 120.4899 118.4508 120.9628 120.5245 110.8385 110.843 109.6989 109.041 108.1118 108.2272 119.9806 119.8209 120.1982 120.5077 119.6418 119.8504 120.0757 119.9017 120.0223 119.6079 120.0091 120.3792 119.531 120.355 120.114 122.1546 108.6197 129.2236 120.0434 119.9002 120.055 120.1415 119.7638 120.0947 120.1472 119.8983 119.9541 108.3539 102.816 110.5487 111.9666 110.8233 112.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 20 20 16 16 16 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 8 8 4 4 6 6 5 5 16 16 5 5 11 11 1 1 4 4 5 5 21 21 7 7 15 15 7 7 14 14 6 6 25 25 8 8 26 26 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 20 20 20 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 16 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 6 33 34 35 6 8 6 8 1 9 1 9 22 23 24 22 23 24 11 16 11 16 12 21 12 21 13 25 13 25 2 3 2 3 14 15 14 15 13 26 13 26 17 28 17 28 18 29 18 29 12 27 12 27 11 27 11 27 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 -2.7773 177.6985 -77.7613 163.5758 43.8633 110.4268 -69.7929 -74.5607 105.2196 175.0626 -5.4128 0.2135 179.738 58.6868 -62.5407 178.0001 -126.0922 112.6802 -6.779 179.3619 -0.4449 -0.4186 179.7746 -179.524 0.6827 0.2569 -179.5364 0.1461 179.9393 179.955 -0.2518 -93.9846 86.5354 86.2079 -93.2721 -58.9043 118.2472 121.5951 -61.2534 0.1772 -179.9164 179.9691 -0.1245 177.9884 -1.3083 0.824 -178.4727 -177.6455 2.4404 -0.553 179.533 0.2872 -179.9309 -179.5052 0.2767 -0.4517 179.7667 179.6421 -0.1395 -0.5319 179.9008 178.7622 -0.8051 -0.0096 179.9756 179.9047 -0.1101 -0.0246 -179.7963 179.5421 -0.2296 0.2975 -179.9309 -179.6876 0.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10425 LenP2D= 34134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.85D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00158 0.00358 0.00498 0.01394 0.01550 0.01725 0.01883 0.01955 0.02052 0.02077 0.02091 0.02100 0.02101 0.02103 0.02105 0.02109 0.02110 0.02116 0.02117 0.02127 0.02132 0.02167 0.02278 0.02713 0.03931 0.05790 0.07296 0.07790 0.08385 0.10167 0.10546 0.15568 0.15750 0.15913 0.15960 0.15996 0.15998 0.16000 0.16004 0.16013 0.16028 0.16050 0.16153 0.16205 0.16498 0.17091 0.21556 0.21837 0.21998 0.22122 0.22475 0.22883 0.23617 0.23926 0.24566 0.24817 0.25171 0.26483 0.28474 0.30908 0.32169 0.32802 0.33213 0.33402 0.33815 0.34223 0.34253 0.34272 0.34506 0.34536 0.34695 0.34778 0.34824 0.34888 0.34913 0.34947 0.35201 0.36057 0.37386 0.38265 0.39513 0.41511 0.41616 0.41771 0.44609 0.44830 0.45367 0.45541 0.45806 0.46004 0.46074 0.46166 0.47355 0.49107 0.51257 0.62321 0.78397 0.96782 RFO step: Lambda=-1.27412351D-07. 1 2 3 0.00128736 0.00000121 0.00000000 0.00000128 0.00000065 0.00000065 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.40122 2.65333 2.79874 2.37541 2.71029 2.66566 2.80539 2.70670 2.68413 2.68995 2.81882 2.84436 2.65966 2.06797 2.67945 2.68115 2.08403 2.08231 2.08266 2.65746 2.06526 2.67514 2.07004 2.06870 2.66574 2.06956 2.66759 2.06935 2.67504 2.07042 2.67339 2.07042 2.07101 2.08462 2.07675 2.08423 2.01141 2.15529 2.07618 2.03830 2.14251 2.06367 2.07393 2.07954 2.12675 2.07227 2.10780 2.10979 2.06417 2.11565 2.06864 2.09857 2.06448 2.12679 2.08763 1.92775 1.91134 1.88541 1.91491 1.90403 1.92020 2.11708 2.06146 2.10441 2.09513 2.08730 2.10041 2.08407 2.09674 2.10237 2.09851 2.07265 2.11190 2.09467 2.08969 2.09815 2.12297 1.94746 2.21195 2.09502 2.09289 2.09522 2.09816 2.09010 2.09490 2.09172 2.09557 2.09580 1.92649 1.82743 1.92546 1.94132 1.90247 1.94009 -0.02085 3.08025 -1.05274 3.13969 1.05091 2.36875 -0.85808 -0.95396 2.10239 2.76102 -0.43759 -0.20308 2.88150 1.78854 -0.32226 -2.41349 -1.52214 2.65024 0.55901 3.01727 -0.22886 -0.03860 2.99845 -3.05313 0.06092 0.00665 3.12070 0.03844 -3.12611 -3.00190 0.11673 2.89903 -0.28558 -0.34668 2.75190 -0.65607 2.38585 2.54262 -0.69865 0.02675 3.14018 -3.08683 0.02660 3.08296 -0.04183 0.03875 -3.08605 -3.06351 0.03870 -0.02288 3.07933 -0.00531 3.13317 -3.12338 0.01510 -0.02739 3.11732 -3.14062 0.00410 -0.02404 3.12930 3.10037 -0.02947 -0.00762 3.12639 -3.10964 0.02438 -0.00663 -3.13284 3.12320 -0.00301 0.02246 -3.13452 -3.11153 0.01467 -0.00004 -0.00008 0.00004 0.00003 0.00005 -0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00007 -0.00010 0.00004 0.00006 0.00002 -0.00004 0.00001 -0.00001 0.00006 -0.00006 0.00007 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00003 -0.00007 0.00005 0.00006 0.00016 -0.00014 0.00004 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00007 -0.00001 -0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00005 -0.00001 0.00019 0.00014 -0.00016 0.00001 -0.00005 0.00016 -0.00014 0.00015 -0.00013 -0.00001 0.00004 -0.00008 0.00004 -0.00007 0.00004 0.00003 -0.00004 0.00012 -0.00029 0.00005 -0.00004 0.00020 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 0.00003 0.00001 0.00005 -0.00003 0.00004 0.00011 0.00011 0.00007 -0.00032 -0.00048 0.00065 0.00050 0.00014 0.00036 -0.00079 -0.00056 -0.00228 -0.00240 -0.00253 -0.00140 -0.00152 -0.00164 0.00009 -0.00015 0.00025 0.00001 -0.00002 0.00000 -0.00015 -0.00014 -0.00017 -0.00011 0.00004 0.00010 -0.00161 -0.00154 -0.00184 -0.00177 -0.00002 -0.00010 -0.00026 -0.00033 -0.00003 0.00001 -0.00005 -0.00001 -0.00004 0.00005 0.00003 0.00012 0.00007 0.00001 -0.00001 -0.00007 -0.00001 0.00000 -0.00008 -0.00006 0.00012 0.00010 0.00007 0.00006 -0.00002 0.00000 -0.00011 -0.00009 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00006 -0.00019 0.00009 -0.00003 0.00007 0.00007 0.00012 -0.00017 0.00001 0.00000 0.00003 0.00011 0.00001 -0.00001 0.00006 -0.00006 0.00005 -0.00006 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00022 -0.00024 0.00008 0.00012 0.00001 -0.00007 0.00005 0.00000 0.00012 -0.00013 0.00006 -0.00004 -0.00003 -0.00003 0.00001 0.00002 -0.00013 0.00014 0.00000 -0.00007 -0.00003 -0.00008 -0.00001 0.00018 0.00001 -0.00002 0.00009 -0.00008 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00008 0.00006 -0.00002 0.00007 -0.00005 0.00022 -0.00007 -0.00015 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00007 0.00009 -0.00005 -0.00041 -0.00047 0.00103 0.00094 0.00106 0.00060 0.00056 0.00033 0.00030 0.00011 -0.00007 0.00037 0.00020 -0.00122 -0.00115 -0.00109 -0.00151 -0.00143 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0.00008 -0.00010 -0.00005 0.00001 0.00004 0.00002 -0.00004 0.00003 0.00001 -0.00010 0.00009 -0.00004 0.00006 -0.00002 0.00020 -0.00010 -0.00009 -0.00003 0.00003 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00013 0.00010 0.00009 0.00000 -0.00044 -0.00043 0.00114 0.00106 0.00113 0.00027 0.00009 0.00098 0.00079 0.00025 0.00030 -0.00042 -0.00037 -0.00351 -0.00355 -0.00362 -0.00291 -0.00295 -0.00302 0.00010 -0.00025 0.00030 -0.00004 -0.00011 -0.00009 -0.00028 -0.00027 -0.00013 -0.00015 0.00018 0.00015 -0.00128 -0.00127 -0.00161 -0.00160 0.00032 0.00035 0.00026 0.00029 0.00008 0.00001 0.00007 0.00000 0.00000 0.00005 -0.00004 0.00001 0.00004 0.00004 0.00006 0.00007 -0.00008 -0.00015 -0.00006 -0.00012 0.00011 0.00017 0.00017 0.00024 0.00000 0.00001 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00003 2.40119 2.65307 2.79887 2.37545 2.71052 2.66559 2.80555 2.70653 2.68412 2.68999 2.81882 2.84447 2.65967 2.06795 2.67952 2.68108 2.08415 2.08224 2.08260 2.65747 2.06527 2.67511 2.07002 2.06870 2.66569 2.06955 2.66762 2.06937 2.67507 2.07041 2.67334 2.07042 2.07100 2.08459 2.07674 2.08420 2.01170 2.15500 2.07625 2.03862 2.14266 2.06344 2.07400 2.07950 2.12703 2.07200 2.10801 2.10962 2.06412 2.11566 2.06857 2.09862 2.06428 2.12697 2.08766 1.92765 1.91143 1.88504 1.91495 1.90417 1.92040 2.11709 2.06154 2.10432 2.09507 2.08731 2.10046 2.08408 2.09670 2.10240 2.09851 2.07255 2.11200 2.09463 2.08975 2.09813 2.12317 1.94736 2.21185 2.09499 2.09292 2.09522 2.09819 2.09006 2.09491 2.09173 2.09555 2.09580 1.92643 1.82742 1.92533 1.94142 1.90256 1.94009 -0.02129 3.07982 -1.05160 3.14075 1.05204 2.36903 -0.85799 -0.95299 2.10318 2.76128 -0.43729 -0.20349 2.88113 1.78504 -0.32580 -2.41711 -1.52505 2.64729 0.55598 3.01737 -0.22911 -0.03830 2.99840 -3.05323 0.06083 0.00637 3.12043 0.03832 -3.12627 -3.00172 0.11688 2.89776 -0.28684 -0.34828 2.75030 -0.65575 2.38620 2.54287 -0.69836 0.02682 3.14020 -3.08677 0.02661 3.08296 -0.04178 0.03870 -3.08604 -3.06347 0.03874 -0.02282 3.07939 -0.00539 3.13302 -3.12343 0.01498 -0.02729 3.11749 -3.14045 0.00433 -0.02404 3.12931 3.10032 -0.02952 -0.00766 3.12636 -3.10968 0.02433 -0.00660 -3.13285 3.12322 -0.00302 0.02246 -3.13449 -3.11154 0.01470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000021 0.006794 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.726990e-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 R35 R36 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 20 20 20 7 16 20 16 5 7 10 6 8 11 16 9 12 21 14 15 22 23 24 13 25 13 26 27 17 28 18 29 19 30 19 31 32 33 34 35 1.2707 1.4041 1.481 1.257 1.4342 1.4106 1.4845 1.4323 1.4204 1.4235 1.4917 1.5052 1.4074 1.0943 1.4179 1.4188 1.1028 1.1019 1.1021 1.4063 1.0929 1.4156 1.0954 1.0947 1.4106 1.0952 1.4116 1.0951 1.4156 1.0956 1.4147 1.0956 1.0959 1.1031 1.099 1.1029 -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 = -0.0001|-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 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 16 5 5 7 4 4 6 5 5 11 1 1 4 5 5 12 7 7 14 4 4 4 22 22 23 6 6 13 8 8 13 11 11 12 9 9 17 9 9 18 2 2 3 14 14 19 15 15 19 17 17 18 2 2 2 33 33 34 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 20 7 10 10 6 8 8 11 16 16 4 9 9 12 21 21 14 15 15 22 23 24 23 24 24 13 25 25 13 26 26 12 27 27 17 28 28 18 29 29 3 6 6 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 115.2451 123.4889 118.9564 116.7859 122.7569 118.2395 118.8276 119.1491 121.8538 118.7321 120.7679 120.8819 118.268 121.218 118.5241 120.239 118.2862 121.8563 119.6126 110.4522 109.5118 108.0263 109.716 109.0927 110.0195 121.2998 118.113 120.5739 120.0419 119.5935 120.3448 119.4082 120.1344 120.4572 120.2355 118.7541 121.0032 120.0156 119.7306 120.2151 121.6372 111.5813 126.7351 120.0356 119.9138 120.0472 120.2157 119.7537 120.0292 119.8468 120.067 120.0803 110.3797 104.7041 110.3207 111.2292 109.0034 111.1591 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 20 20 16 16 16 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 8 8 4 4 6 6 5 5 16 16 5 5 11 11 1 1 4 4 5 5 21 21 7 7 15 15 7 7 14 14 6 6 25 25 8 8 26 26 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 20 20 20 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 16 16 16 16 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 6 33 34 35 6 8 6 8 1 9 1 9 22 23 24 22 23 24 11 16 11 16 12 21 12 21 13 25 13 25 2 3 2 3 14 15 14 15 13 26 13 26 17 28 17 28 18 29 18 29 12 27 12 27 11 27 11 27 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 -1.1947 176.4854 -60.3174 179.8911 60.2129 135.7195 -49.1642 -54.6582 120.4581 158.195 -25.0721 -11.6354 165.0975 102.476 -18.464 -138.2829 -87.2124 151.8476 32.0287 172.877 -13.1126 -2.2119 171.7985 -174.9313 3.4904 0.381 178.8028 2.2027 -179.1131 -171.9961 6.6881 166.1024 -16.3623 -19.863 157.6723 -37.5898 136.6991 145.6812 -40.0299 1.5325 179.9192 -176.8624 1.5243 176.6406 -2.3967 2.2199 -176.8174 -175.5261 2.2174 -1.3111 176.4323 -0.3043 179.5174 -178.9562 0.8655 -1.5696 178.6093 -179.9441 0.2348 -1.3774 179.2959 177.638 -1.6888 -0.4367 179.1292 -178.1691 1.3967 -0.3797 -179.4982 178.9461 -0.1724 1.287 -179.5946 -178.2777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:10,20,19,17,18,13,12,14,15,11,8,9,6,5,7,16,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s7;s4;s6;s8;s11s12;s9;s9;s2s3s6;s14;s15;s17s18;s2;s8;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744335 0.000000 5.064228 2.264517 0.000000 2.270228 3.471068 3.435424 0.000000 3.603545 3.223603 3.318901 1.442176 0.000000 4.578951 2.328039 2.436656 2.471638 1.409777 0.000000 1.218213 3.947076 4.466636 1.410224 2.515255 3.530169 0.000000 4.320465 4.442804 4.614797 2.465537 1.405030 2.436270 3.230846 0.000000 2.399058 4.059617 5.203455 2.476221 2.891521 3.778838 1.496294 3.262132 0.000000 2.753849 4.154438 3.274714 1.486377 2.488001 3.207406 2.505974 3.459168 3.855516 0.000000 5.877431 3.135283 3.336783 3.752251 2.432740 1.400612 4.759236 2.808198 4.738200 4.480309 0.000000 5.672320 4.900508 5.134791 3.740785 2.421289 2.797848 4.535097 1.395893 4.331314 4.657114 2.422501 0.000000 6.335102 4.372343 4.617670 4.243542 2.801401 2.422130 5.166579 2.427225 4.969237 5.074266 1.396495 1.399702 0.000000 3.055926 5.426960 6.551580 3.545467 3.903764 4.950528 2.490468 3.822412 1.401794 4.837113 5.753776 4.815303 5.696918 0.000000 3.464123 3.264970 4.925812 3.116329 3.117105 3.492414 2.521023 3.641788 1.400271 4.525773 4.270415 4.384756 4.664497 2.433046 0.000000 4.636157 1.378475 1.207002 2.890491 2.516138 1.486861 3.822235 3.802201 4.281974 3.268096 2.494845 4.284670 3.779140 5.627104 3.855552 0.000000 4.381517 6.044005 7.475819 4.747866 4.834436 5.703663 3.777361 4.589757 2.419212 6.125574 6.274741 5.281215 6.088702 1.397216 2.803378 6.437170 0.000000 4.673150 4.219511 6.107886 4.438878 4.229696 4.504165 3.797186 4.444690 2.417532 5.884742 4.958846 4.897818 5.143753 2.801300 1.397889 4.970833 2.424931 0.000000 5.043610 5.541408 7.285405 5.108899 4.968976 5.515273 4.285859 4.861063 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6.328992 5.015293 2.506545 4.348765 0.000000 6.135451 8.525243 7.238812 6.273361 6.170449 6.859330 5.431797 5.907920 3.929267 7.683295 7.285630 6.372133 7.068907 3.440962 3.442867 7.429290 2.181608 2.180962 1.095929 9.327518 5.703580 7.940093 8.374249 7.978683 8.021394 6.507027 7.680538 4.355020 4.348433 2.513238 2.512321 0.000000 7.274025 2.132658 2.699132 5.521897 5.232291 4.087370 6.448052 6.462303 6.733918 5.527515 4.576322 6.763806 5.945705 8.127056 5.904954 2.729995 8.732113 6.714700 8.111134 1.103131 7.360571 4.856639 5.540834 6.554277 4.118052 7.828454 6.536126 8.841321 4.810117 9.826897 6.420941 8.831920 0.000000 8.255149 2.056073 3.776176 6.259450 5.773894 4.450168 7.421562 6.897511 7.871162 6.057883 4.583358 6.975001 5.941983 9.278476 7.166642 3.317624 9.972790 8.049756 9.424954 1.098969 7.882310 5.522333 5.735915 7.103365 3.850163 8.008912 6.351329 9.918917 6.093332 11.063015 7.802019 10.174531 1.817302 0.000000 6.977244 2.131762 2.682065 5.245682 5.164813 4.123031 6.338473 6.482571 7.008908 4.783837 4.795218 6.919770 6.191441 8.422717 6.513074 2.728237 9.271898 7.580679 8.903124 1.102925 7.321703 4.050276 4.622657 5.742481 4.438212 8.007618 6.861631 8.950840 5.462838 10.350052 7.517323 9.758500 1.796022 1.816370 0.000000 0.5077926 0.2400578 0.2227035 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10234 LenP2D= 33240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.592300707612 -897.441894604073 0.150406103539 -897.820963783891 -0.379069179819 -897.862830175918 -0.041866392027 -897.951735537608 -0.088905361690 -897.959557621176 -0.007822083568 -897.960053000604 -0.000495379429 -897.960179035697 -0.000126035093 -897.960200065095 -0.000021029397 -897.960509101332 -0.000309036237 -897.960509580301 -0.000000478969 -897.960509674731 -0.000000094430 -897.960510057794 -0.000000383064 -897.960510089248 -0.000000031453 -897.960510092933 -0.000000003685 -897.960510093051 -0.000000000118 -897.960510093087 -0.000000000037 -897.960510093104 -0.000000000016 -897.960510093 18 8.945556954484e+02 -5.181640919182e+03 1.845590193517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36536088e-01 5.50928681e-01 1.54444997e+00 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 8 8 8 7 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 1 -0.030170357 -0.031149238 -0.059124773 -0.011592784 0.003583865 0.012584920 0.052141258 -0.007923813 -0.043812659 0.008856938 0.000546503 0.001500462 -0.005626338 -0.003803036 -0.006846055 0.002614031 0.005349626 -0.003653346 0.030004062 0.027322756 0.042560568 -0.002838397 -0.000216101 -0.004698913 0.004585083 0.001820042 -0.007747081 0.000249489 -0.006447150 -0.004312387 0.007229536 -0.003800125 0.004093428 -0.004871194 0.011246543 0.003752071 0.002928228 0.006187932 0.008480571 -0.004271372 0.002173888 -0.006832099 0.010495786 -0.005286586 0.002697813 -0.040704224 0.009864663 0.032394024 -0.008917715 0.004465621 -0.000971555 0.002906129 -0.004842149 0.007248760 -0.006536420 0.000187126 0.009593381 -0.001034730 -0.007198161 0.004537714 -0.002020285 -0.000210146 -0.002527599 -0.001298501 0.002156420 0.000114814 -0.000019792 0.003292103 0.000331201 -0.001811449 0.002306904 0.005619444 0.001874659 -0.001076561 0.001419436 -0.001155798 0.002609120 0.000803875 0.001274333 0.001914010 0.003096102 -0.000517862 0.000913209 -0.003140346 -0.001112335 0.000867503 0.000444410 -0.004258295 0.002111280 0.000011672 0.001370254 -0.002108197 0.003849715 -0.002740206 0.000064756 0.003754028 0.000022444 -0.005532283 -0.004081493 0.000711572 -0.006931860 -0.000176303 0.004234252 -0.002458463 -0.000963801 0.059124773 0.013206942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -897.980032311639 -897.980145825788 -0.000113514149 -897.980140103388 0.000005722400 -897.980146307922 -0.000006204534 -897.980133517217 0.000012790705 -897.980133791652 -0.000000274435 -897.980133719112 0.000000072539 -897.980133888968 -0.000000169856 -897.980133911437 -0.000000022468 -897.980133911611 -0.000000000175 -897.980133911731 -0.000000000120 -897.980133911710 0.000000000020 -897.980133912 12 8.935660399156e+02 -5.097467589097e+03 1.804250015719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85917 0.97255 0.87028 1.27837 1.02386 1.07001 0.42933 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0.75422 0.55971 0.88548 0.80266 0.91818 0.07304 0.23293 0.16664 1.17439 0.81394 0.75477 0.55811 0.92145 0.81034 0.87594 0.17078 0.19364 0.04955 1.17460 0.81377 0.79889 0.27945 0.78040 0.90707 0.76153 0.08425 0.09014 0.15479 1.17441 0.81415 0.75514 0.52621 0.91199 0.80740 0.88616 0.16189 0.18695 0.00160 1.17441 0.81414 0.75528 0.52212 0.88980 0.81404 0.90194 -0.00077 0.20289 0.15851 1.17444 0.81416 0.75728 0.53511 0.90053 0.79695 0.89916 0.08977 0.15496 0.10956 1.17437 0.81432 0.75185 0.67074 0.93781 0.71170 0.97886 0.18820 0.07086 0.20106 0.51353 0.22546 0.50771 0.21919 0.51234 0.26996 0.50442 0.22336 0.51169 0.21219 0.51481 0.24967 0.51485 0.24928 0.51257 0.22281 0.51396 0.22004 0.51573 0.25488 0.51577 0.25538 0.51574 0.25522 0.50965 0.24729 0.51304 0.25284 0.50966 0.24720 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 O O O N 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 H -0.259787 -0.289069 -0.249924 -0.229847 0.323658 0.115929 0.084036 -0.322174 0.279898 -0.642255 -0.323326 -0.217629 -0.240285 -0.381289 -0.322904 0.155115 -0.225899 -0.232359 -0.231893 -0.499760 0.261009 0.273104 0.217694 0.272220 0.276124 0.235520 0.235873 0.264628 0.266001 0.229392 0.228848 0.229036 0.243060 0.234120 0.243135 0.00000 1.12043597e+00 5.21128730e-01 1.60555847e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8479 1.3246 4.0809 5.1496 -102.0273 -107.6785 -118.8431 -10.6051 -6.7970 -3.1111 7.4890 1.8378 -9.3268 -10.6051 -6.7970 -3.1111 11.2238 -4.3771 29.9702 33.0014 -24.5081 30.2603 34.7334 0.4984 17.2022 9.9377 -3933.6809 -1375.8457 -1565.9528 20.3080 -162.2575 196.2857 -61.8033 -215.5681 -70.7936 -857.0115 -930.8911 -455.9819 -65.7466 12.6886 121.8610 0 -897.9801339 9.197E-9 3.395E-5 5.5678993,1.3663681,-6.9342674,-7.8846241,-5.0533761,-2.3130109 C01 [X(C16H15N1O3)] 1.120436 0.5211287 1.6055585 @ -0.000029541 0.000017713 0.000052045 -0.000101070 0.000047433 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-0.000000082 0.000003553 0.000003085 0.000003369 0.000008275 0.000001938 -0.000003604 -0.000004293 0.000002373 0.000000684 0.000000952 -0.000001096 0.000007557 -0.000011856 -0.000002800 -0.000004722 -0.000011959 -0.000001530 0.000008582 -0.000000838 254.17609999999985 AuxInfo=1/0/N:10,20,19,17,18,13,12,14,15,11,8,9,6,5,7,16,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s7;s4;s6;s8;s11s12;s9;s9;s2s3s6;s14;s15;s17s18;s2;s8;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000292002 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:10,20,19,17,18,13,12,14,15,11,8,9,6,5,7,16,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s7;s4;s6;s8;s11s12;s9;s9;s2s3s6;s14;s15;s17s18;s2;s8;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18437.inp" -scrdir="/scratch/" chk=000292002-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 000292002 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 (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| 0.000137 0.000045 0.141616 0.029255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.6714263394 230 540 230 71 71 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 35 35 35 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 0 254.17609999999985 AuxInfo=1/0/N:10,20,19,17,18,13,12,14,15,11,8,9,6,5,7,16,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s7;s4;s6;s8;s11s12;s9;s9;s2s3s6;s14;s15;s17s18;s2;s8;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.490698 0.000000 4.590260 2.324455 0.000000 2.332010 4.347058 2.909082 0.000000 3.630671 3.729427 3.023168 1.434227 0.000000 4.817738 2.395247 2.459290 2.516267 1.432326 0.000000 1.270671 5.555720 3.804769 1.410604 2.505879 3.713420 0.000000 4.138449 4.845563 4.412031 2.449953 1.420380 2.455801 3.057072 0.000000 2.417327 5.998073 4.341435 2.503280 2.968460 4.074619 1.505169 3.172888 0.000000 2.750451 4.369628 2.995964 1.484549 2.514468 3.146586 2.465998 3.589117 3.834980 0.000000 6.070235 2.728763 3.670285 3.794198 2.462519 1.423463 4.915673 2.810955 5.056463 4.449269 0.000000 5.543065 5.012606 5.170927 3.751688 2.463853 2.840950 4.435475 1.407430 4.348701 4.778096 2.436516 0.000000 6.380416 4.133344 4.877076 4.281895 2.852521 2.466525 5.215002 2.445356 5.178651 5.129557 1.406269 1.415623 0.000000 2.931745 7.388254 5.753839 3.709398 4.160347 5.364462 2.509711 3.985227 1.417902 4.958429 6.216678 5.062956 6.100139 0.000000 3.605596 5.402067 3.892249 3.039962 3.077568 3.744654 2.555930 3.446166 1.418806 4.398795 4.593578 4.330372 4.850468 2.451852 0.000000 5.115855 1.404079 1.257014 3.009466 2.555726 1.491657 4.162946 3.835416 4.637003 3.218343 2.508527 4.324970 3.809293 6.038006 4.152100 0.000000 4.300566 8.135861 6.605048 4.907571 5.121385 6.174057 3.813329 4.814984 2.452500 6.241391 6.848467 5.636903 6.623581 1.410648 2.829757 6.855270 0.000000 4.781140 6.392685 5.066811 4.426215 4.297045 4.842794 3.842784 4.391580 2.451421 5.808026 5.430892 5.005036 5.510030 2.825741 1.411626 5.275318 2.449189 0.000000 5.066059 7.703640 6.319582 5.198479 5.178434 5.955090 4.336076 4.988399 2.833341 6.600480 6.505199 5.609554 6.358250 2.448019 2.450323 6.534336 1.415573 1.414695 0.000000 7.232619 1.481029 2.708620 5.324840 4.978239 3.755898 6.426889 6.202616 6.896403 5.146995 4.188221 6.461930 5.591451 8.310918 6.227694 2.436934 9.038240 7.172647 8.538190 0.000000 3.701598 5.826827 5.106373 2.639763 2.167837 3.441988 2.805246 1.094322 2.904844 3.784610 3.904769 2.174786 3.438518 3.386219 3.571746 4.716181 4.301697 4.459995 4.766307 7.131190 0.000000 3.182219 4.066049 2.407916 2.136410 3.127033 3.412741 2.967302 4.395223 4.224941 1.102820 4.785837 5.527396 5.689938 5.440620 4.569147 2.977768 6.656167 5.963895 6.879870 4.549748 4.697746 0.000000 3.726760 4.066067 3.308722 2.123873 2.582242 2.952878 3.341009 3.551341 4.616141 1.101912 4.056560 4.525508 4.731373 5.736884 5.090769 3.159345 6.990749 6.475044 7.308361 4.962810 3.897948 1.802872 0.000000 2.324779 5.464430 3.994952 2.105016 3.314629 4.167070 2.550364 4.132985 4.050129 1.102093 5.426938 5.408697 5.955912 4.937956 4.898017 4.314203 6.309661 6.278296 6.882852 6.189467 4.045485 1.796090 1.805630 0.000000 6.974171 2.321704 3.906495 4.672319 3.443032 2.164895 5.837665 3.903713 5.980111 5.160437 1.092889 3.433324 2.176116 7.188550 5.371578 2.680905 7.765983 6.135125 7.299525 3.678801 4.997482 5.329903 4.703650 6.196485 0.000000 6.150187 6.078170 6.245468 4.616933 3.450190 3.936323 5.115568 2.168764 4.901912 5.662984 3.432763 1.095416 2.184206 5.350316 4.982353 5.419588 5.790649 5.469253 5.843837 7.534092 2.499641 6.488152 5.411891 6.170141 4.345848 0.000000 7.457123 4.753517 5.806987 5.375856 3.947190 3.455961 6.290008 3.439464 6.172604 6.186527 2.172944 2.184821 1.094709 7.017192 5.771068 4.677572 7.420506 6.272160 7.076986 6.167613 4.346578 6.733256 5.717468 7.011111 2.511790 2.523935 0.000000 2.680836 8.003175 6.327611 3.961717 4.599596 5.925956 2.683398 4.357011 2.168829 5.015196 6.824633 5.512118 6.661190 1.095165 3.436365 6.629449 2.186508 3.920183 3.447007 8.940212 3.554834 5.595425 5.794376 4.759266 7.840861 5.722442 7.593586 0.000000 3.883051 4.390049 2.897556 2.798007 2.723927 3.025473 2.776003 3.466600 2.180172 4.007044 3.959781 4.281885 4.505521 3.442749 1.095052 3.177029 3.924255 2.178916 3.443286 5.148921 3.877257 4.005005 4.625676 4.704133 4.610881 5.112664 5.441739 4.336062 0.000000 4.990702 9.210851 7.677660 5.842671 6.085988 7.195467 4.683858 5.647951 3.444323 7.130565 7.825273 6.416482 7.490461 2.175271 3.925358 7.926300 1.095617 3.442609 2.181137 10.129464 5.006418 7.593630 7.878374 7.087399 8.765629 6.424052 8.237728 2.521309 5.019752 0.000000 5.712880 6.316758 5.201839 5.115871 4.826229 5.077092 4.726112 5.003990 3.442899 6.448064 5.513503 5.414862 5.675413 3.921147 2.174428 5.367939 3.442532 1.095618 2.180155 6.993857 5.252184 6.491279 7.054217 7.037563 6.054492 5.911792 6.328991 5.015293 2.506544 4.348765 0.000000 6.135451 8.525243 7.238812 6.273361 6.170449 6.859329 5.431798 5.907920 3.929267 7.683296 7.285630 6.372133 7.068907 3.440962 3.442867 7.429290 2.181609 2.180961 1.095929 9.327518 5.703580 7.940093 8.374249 7.978683 8.021394 6.507026 7.680537 4.355020 4.348432 2.513239 2.512321 0.000000 7.274025 2.132658 2.699133 5.521897 5.232291 4.087370 6.448052 6.462303 6.733919 5.527516 4.576322 6.763806 5.945705 8.127057 5.904954 2.729995 8.732113 6.714701 8.111134 1.103131 7.360572 4.856640 5.540834 6.554278 4.118053 7.828454 6.536126 8.841322 4.810117 9.826897 6.420941 8.831920 0.000000 8.255150 2.056074 3.776176 6.259450 5.773894 4.450168 7.421562 6.897510 7.871163 6.057883 4.583358 6.975001 5.941983 9.278476 7.166642 3.317625 9.972791 8.049757 9.424954 1.098970 7.882311 5.522333 5.735915 7.103366 3.850163 8.008912 6.351329 9.918918 6.093333 11.063015 7.802020 10.174531 1.817302 0.000000 6.977244 2.131762 2.682064 5.245682 5.164813 4.123031 6.338473 6.482571 7.008908 4.783837 4.795217 6.919769 6.191441 8.422717 6.513073 2.728236 9.271898 7.580679 8.903124 1.102924 7.321703 4.050276 4.622657 5.742482 4.438212 8.007618 6.861631 8.950840 5.462838 10.350052 7.517322 9.758499 1.796022 1.816370 0.000000 C16H15NO3 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 0 254.17609999999985 AuxInfo=1/0/N:10,20,19,17,18,13,12,14,15,11,8,9,6,5,7,16,4,1,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35O1OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s7;s4;s6;s8;s11s12;s9;s9;s2s3s6;s14;s15;s17s18;s2;s8;s10;s10;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5077926 0.2400578 0.2227035 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= 11325 NPrTT= 58435 LenC2= 10234 LenP2D= 33240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.06D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.615793070454 -897.273996401931 0.341796668523 -897.743016165407 -0.469019763476 -897.892096745907 -0.149080580501 -897.964951798034 -0.072855052126 -897.976385002388 -0.011433204354 -897.979366234378 -0.002981231991 -897.979989340144 -0.000623105766 -897.980041765736 -0.000052425592 -897.980046043929 -0.000004278192 -897.980105118916 -0.000059074987 -897.980105089028 0.000000029888 -897.980105420972 -0.000000331945 -897.980105482692 -0.000000061720 -897.980105541318 -0.000000058626 -897.980105543700 -0.000000002382 -897.980105543740 -0.000000000040 -897.980105543807 -0.000000000066 -897.980105543822 -0.000000000015 -897.980105544 19 8.935662002108e+02 -5.097467979606e+03 1.804250247512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036384. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 5.01D+02 9.94D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.47D+02 2.09D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.92D-01 6.23D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.27D-04 1.75D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 4.97D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 5.56D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.54D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 513 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.481 1.376 185.531 15.404 6.763 150.227 431.874 28.859 396.251 60.349 26.763 281.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3133.900S 2018-04-10T13:41:23.000+02:00 -18.81370 -18.76725 -18.73369 -14.04115 -10.03775 -9.99943 -9.97102 -9.95665 -9.94042 -9.92740 -9.92542 -9.92292 -9.92204 -9.91979 -9.91708 -9.91199 -9.91026 -9.90979 -9.90975 -9.90867 -1.01427 -0.94732 -0.93560 -0.86638 -0.79069 -0.77998 -0.71785 -0.69538 -0.69221 -0.67797 -0.66172 -0.63725 -0.59097 -0.57969 -0.55741 -0.54783 -0.52799 -0.50444 -0.48887 -0.47507 -0.44584 -0.43751 -0.42940 -0.42820 -0.41959 -0.41508 -0.40301 -0.39943 -0.38825 -0.38738 -0.37843 -0.37696 -0.37179 -0.35561 -0.35154 -0.34364 -0.33407 -0.33081 -0.32936 -0.31538 -0.31204 -0.30986 -0.30191 -0.26539 -0.25761 -0.24746 -0.23561 -0.23112 -0.22797 -0.20318 -0.19899 -0.09694 -0.06654 -0.05472 -0.03923 -0.00979 0.00149 0.03512 0.07451 0.08321 0.08970 0.09426 0.09711 0.11028 0.11597 0.12222 0.12702 0.12916 0.13838 0.14270 0.14626 0.15329 0.15794 0.16051 0.16630 0.17294 0.17978 0.19395 0.19799 0.20501 0.20900 0.21248 0.21826 0.22660 0.22903 0.24096 0.25037 0.25299 0.25751 0.26313 0.26543 0.27213 0.27520 0.28583 0.29069 0.29674 0.30298 0.31740 0.32192 0.32816 0.33506 0.34273 0.35096 0.35219 0.35503 0.36482 0.36814 0.37664 0.38073 0.38403 0.39035 0.39534 0.39800 0.40812 0.41306 0.41771 0.42492 0.43278 0.43643 0.44509 0.45480 0.45718 0.46755 0.47925 0.48634 0.49731 0.50484 0.51902 0.52903 0.54688 0.54802 0.56456 0.57917 0.60177 0.61223 0.61871 0.62695 0.63171 0.65110 0.65879 0.67428 0.68628 0.69991 0.70409 0.71624 0.73164 0.74202 0.76908 0.79468 0.81636 0.82666 0.83268 0.84519 0.87614 0.87759 0.89637 0.91738 0.91949 0.92839 0.93965 0.95590 0.96945 0.98810 1.00890 1.02757 1.03091 1.03637 1.04775 1.05681 1.07698 1.08615 1.11216 1.12179 1.14055 1.15422 1.17350 1.18582 1.20802 1.22285 1.24321 1.24976 1.28883 1.33022 1.37279 1.45563 1.49774 1.54870 1.68949 1.69834 1.76621 22.26375 22.32775 22.49244 22.49977 22.50779 22.55467 22.56188 22.57405 22.58273 22.59086 22.65334 22.66118 22.68026 22.69700 22.76551 22.77883 31.56278 41.50253 41.56516 41.57016 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 O O O N 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 H -0.259789 -0.289098 -0.249911 -0.229947 0.323902 0.115828 0.083969 -0.322093 0.280071 -0.642123 -0.323367 -0.217675 -0.240267 -0.381332 -0.322997 0.155127 -0.225918 -0.232365 -0.231913 -0.499721 0.260959 0.273068 0.217673 0.272186 0.276108 0.235538 0.235861 0.264643 0.265999 0.229396 0.228855 0.229044 0.243046 0.234113 0.243134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.259789 -0.289098 -0.249911 -0.229947 0.323902 0.115828 0.083969 -0.061135 0.280071 0.120803 -0.047259 0.017863 -0.004406 -0.116690 -0.056998 0.155127 0.003478 -0.003510 -0.002870 0.220571 0.00000 1.10155381e+00 1.68393585e+00 2.37024516e-01 2.37480661e+02 1.37578445e+00 1.85531462e+02 1.54042610e+01 6.76328436e+00 1.50226762e+02 -37.6089 -0.0003 0.0004 0.0005 2.7344 4.9586 8.7927 33.2083 45.0784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.7259 32.9024 45.0736 47.5879 55.3533 80.9909 97.8843 109.8682 131.4727 146.6935 175.8521 194.9432 226.1503 232.7843 294.7665 316.6958 330.2014 360.1162 374.9435 401.4956 407.3193 435.7037 473.0118 511.8421 532.7059 575.1160 613.7881 633.6822 654.4773 684.3339 689.3322 705.2067 712.1109 764.8309 773.2258 781.9905 790.8935 853.9961 857.8258 885.5710 920.0858 937.0897 970.5416 983.3242 988.2964 991.6842 996.5397 1000.9945 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