Gaussian 09 GINC-KIMIK2029 CBGUSER 000183690 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13318.inp" -scrdir="/scratch/" chk=000183690.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 000183690 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 16 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 11 17 18 5 5 10 7 8 11 19 10 14 20 9 21 22 12 23 24 15 25 13 13 26 27 28 29 16 17 30 31 32 18 33 34 35 1.2142 1.3956 1.3992 1.2169 1.2215 1.5318 1.5513 1.5417 1.525 1.1273 1.5525 1.494 1.1263 1.5323 1.1093 1.1073 1.5329 1.1072 1.1075 1.5242 1.1323 1.513 1.5311 1.1087 1.1073 1.1105 1.1102 1.4489 1.375 1.0999 1.1012 1.0976 1.3685 1.0721 1.0721 1.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 17 3 3 4 7 7 7 8 8 11 6 6 6 10 10 14 6 6 6 9 9 21 8 8 8 12 12 23 5 5 5 7 7 15 1 1 6 9 9 9 13 13 26 11 11 11 12 12 28 7 7 16 10 10 10 30 30 31 14 14 18 2 2 14 2 2 16 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 4 10 10 8 11 19 11 19 19 10 14 20 14 20 20 9 21 22 21 22 22 12 23 24 23 24 24 7 15 25 15 25 25 6 13 13 13 26 27 26 27 27 12 28 29 28 29 29 16 17 17 30 31 32 31 32 32 18 33 33 14 34 34 16 35 35 106.0518 124.7061 116.8073 118.4866 110.2623 114.9294 107.4191 109.7053 107.5285 106.6604 112.6387 112.1233 106.33 109.2721 107.5126 108.7563 111.4042 109.891 109.5134 110.0827 110.019 105.7758 110.9724 109.7545 110.2046 109.9079 110.1406 105.73 111.296 106.7718 106.8099 112.4729 109.3669 109.9462 123.0671 120.8236 116.0462 111.3849 109.9534 110.1991 109.656 109.6354 105.862 111.9277 109.6204 108.9001 110.3941 110.4827 105.2935 124.9391 128.5574 106.5033 111.7356 110.4956 112.6795 106.8672 107.9371 106.8308 106.7032 125.2376 128.0591 110.3296 114.0333 135.6364 110.412 113.1864 136.4016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 18 18 17 17 3 3 3 4 4 4 8 8 8 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 8 8 19 19 6 6 6 14 14 14 20 20 20 6 6 10 10 20 20 6 6 6 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 5 5 5 7 7 7 25 25 25 1 1 1 6 6 6 9 9 9 26 26 26 27 27 27 7 7 17 17 7 7 16 16 14 14 33 33 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 18 18 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 14 34 16 35 7 15 25 7 15 25 10 14 20 10 14 20 10 14 20 9 21 22 9 21 22 9 21 22 1 13 1 13 1 13 5 15 25 5 15 25 5 15 25 16 17 16 17 16 17 12 23 24 12 23 24 12 23 24 13 26 27 13 26 27 13 26 27 30 31 32 30 31 32 30 31 32 12 28 29 12 28 29 11 28 29 11 28 29 11 28 29 18 33 18 33 2 34 2 34 2 35 2 35 0.0023 179.742 0.0272 -179.9948 159.941 -76.9682 40.6287 -20.1232 102.9677 -139.4355 179.1833 -57.0664 61.6713 -56.2098 67.5405 -173.7218 62.2918 -173.9579 -55.2202 -178.4305 59.2908 -56.492 54.0183 -68.2604 175.9567 -61.6069 176.1143 60.3315 7.4725 -175.4 132.3714 -50.5012 -111.4536 65.6739 -58.0249 -177.7875 59.7519 176.6591 56.8965 -65.5641 58.7859 -60.9767 176.5627 113.922 -66.2686 -120.4641 59.3454 -3.374 176.4354 -58.5246 179.7986 63.7515 63.6435 -58.0333 -174.0804 179.8301 58.1533 -57.8938 56.301 -65.467 178.2118 177.888 56.12 -60.2012 -66.0123 172.2197 55.8986 57.0393 175.8875 -64.6914 179.3944 -61.7573 57.6637 -58.4724 60.3759 179.7969 -133.327 -10.4858 104.2247 49.4762 172.3174 -72.9721 -50.8748 -173.2759 70.6669 71.0655 -51.3355 -167.3927 -173.1116 64.4873 -51.5699 179.8891 -0.09 0.0445 -179.9346 -179.8658 0.4741 -0.0287 -179.6888 -0.0445 179.9849 179.9338 -0.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 10153 NPrTT= 51789 LenC2= 9417 LenP2D= 31244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.18D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00370 0.00428 0.00466 0.00551 0.00578 0.00778 0.01036 0.01466 0.01704 0.01906 0.02198 0.02222 0.02337 0.02642 0.03454 0.03967 0.04102 0.04211 0.04345 0.04432 0.04641 0.04704 0.04765 0.04860 0.05194 0.05444 0.05580 0.05674 0.05814 0.05913 0.05963 0.06069 0.06481 0.06719 0.07091 0.08071 0.08088 0.08138 0.08554 0.09033 0.10783 0.12094 0.14637 0.15188 0.15743 0.15963 0.16007 0.16017 0.16047 0.16704 0.16959 0.17693 0.18975 0.20130 0.21715 0.23005 0.23121 0.23606 0.24332 0.25585 0.26207 0.26868 0.27394 0.28034 0.28317 0.28637 0.28830 0.29381 0.29800 0.30355 0.30687 0.30841 0.31221 0.32274 0.32550 0.32580 0.32704 0.32742 0.32866 0.32886 0.32891 0.32911 0.33543 0.33692 0.33950 0.34423 0.36837 0.37047 0.37105 0.37777 0.39365 0.43434 0.44138 0.48153 0.51033 0.64423 0.91893 0.97681 RFO step: Lambda=-1.35189898D-07. 1 2 0.00086513 0.00000042 0.00000034 0.00000019 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.38547 2.65952 2.65758 2.43103 2.43758 2.91409 2.95027 2.95527 2.90521 2.10315 2.95822 2.87066 2.09599 2.91891 2.09152 2.09250 2.92057 2.09111 2.09620 2.90434 2.07964 2.88191 2.94188 2.09375 2.08972 2.08484 2.09671 2.75014 2.62465 2.08587 2.08262 2.08550 2.61168 2.05838 2.04996 2.05194 1.86197 2.17086 2.06234 2.04982 1.95344 2.03225 1.87892 1.89903 1.84330 1.84417 1.96903 2.00189 1.84035 1.92823 1.84420 1.86785 1.94866 1.90641 1.89352 1.91880 1.92820 1.86617 1.94062 1.91509 1.91210 1.91891 1.91108 1.86449 1.87712 1.88377 1.82638 1.98313 1.92633 1.95792 2.15455 2.12320 2.00522 1.94048 1.91197 1.93198 1.90399 1.90699 1.86678 1.93918 1.89767 1.89087 1.94964 1.89958 1.88526 2.17845 2.25216 1.85229 1.93495 1.90454 1.93337 1.89045 1.89811 1.90166 1.87651 2.20144 2.20523 1.92162 2.03052 2.33099 1.91238 2.02049 2.35032 0.00211 3.13427 0.00050 -3.14056 2.04240 -2.09465 -0.00638 -1.08056 1.06558 -3.12934 3.08030 -0.97439 1.07590 -1.00322 1.22528 -3.00762 1.06217 -2.99251 -0.94222 -3.04981 1.10746 -0.92085 0.96274 -1.16317 3.09170 -1.01010 -3.13602 1.11885 -0.05324 3.11025 2.17343 -0.94627 -2.13749 1.02600 -0.92186 -3.00567 1.06076 3.09466 1.01085 -1.20591 1.08021 -1.00359 3.06283 2.01924 -1.15144 -2.01491 1.09759 -0.01534 3.09716 -1.00261 -3.12926 1.11219 1.11614 -1.01051 -3.05225 -3.11146 1.04507 -0.99667 0.96538 -1.14037 3.08839 3.08980 0.98406 -1.07037 -1.15002 3.02742 0.97299 1.03122 3.11190 -1.07775 3.11123 -1.09127 1.00226 -0.97180 1.10888 -3.08076 -2.18448 -0.03194 2.01286 0.93566 3.08819 -1.15019 -0.91680 -3.03925 1.16384 1.19363 -0.92882 -3.00891 -3.05433 1.10640 -0.97369 3.12204 -0.01866 0.00397 -3.13673 -3.12046 0.03280 -0.00373 -3.13365 -0.00276 3.13815 3.13794 -0.00433 0.00008 -0.00001 -0.00001 0.00008 -0.00007 0.00001 0.00005 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00007 0.00000 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00009 -0.00005 -0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00010 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00002 0.00006 -0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00003 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0.00012 0.00009 0.00011 0.00009 -0.00003 0.00002 -0.00010 0.00020 -0.00016 0.00027 -0.00008 -0.00030 -0.00005 -0.00018 0.00007 0.00008 -0.00002 -0.00003 0.00012 -0.00009 -0.00008 0.00007 0.00005 0.00001 -0.00004 -0.00010 0.00008 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00023 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00005 0.00006 0.00001 -0.00003 0.00002 0.00004 0.00003 0.00001 0.00003 0.00002 0.00004 -0.00004 -0.00001 -0.00013 0.00004 0.00001 0.00012 0.00006 -0.00010 0.00016 0.00001 0.00000 -0.00011 0.00011 -0.00019 0.00007 -0.00006 -0.00008 0.00001 0.00000 0.00006 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00003 0.00025 -0.00030 0.00004 -0.00009 0.00011 0.00000 0.00000 -0.00006 0.00007 -0.00007 -0.00001 0.00002 0.00006 -0.00001 0.00002 -0.00002 -0.00006 0.00007 0.00006 -0.00006 0.00001 0.00008 -0.00008 0.00000 -0.00008 -0.00002 -0.00014 0.00003 0.00005 0.00017 0.00000 0.00010 -0.00010 -0.00002 0.00009 -0.00007 0.00000 0.00009 -0.00009 -0.00020 -0.00009 0.00030 0.00015 -0.00092 -0.00106 -0.00118 -0.00093 -0.00107 -0.00119 -0.00034 -0.00033 -0.00055 -0.00024 -0.00023 -0.00046 -0.00034 -0.00033 -0.00055 -0.00031 -0.00033 -0.00032 -0.00037 -0.00038 -0.00037 -0.00033 -0.00035 -0.00034 0.00043 0.00042 0.00040 0.00038 0.00047 0.00045 -0.00099 -0.00073 -0.00075 -0.00106 -0.00080 -0.00082 -0.00085 -0.00059 -0.00061 -0.00008 -0.00010 0.00007 0.00005 0.00005 0.00002 0.00007 0.00008 0.00004 0.00005 0.00006 0.00002 0.00012 0.00013 0.00009 0.00025 0.00023 0.00020 0.00021 0.00020 0.00017 0.00025 0.00024 0.00020 -0.00048 -0.00050 -0.00040 -0.00043 -0.00045 -0.00034 -0.00035 -0.00038 -0.00027 -0.00009 -0.00006 -0.00005 -0.00008 -0.00005 -0.00003 -0.00024 -0.00020 -0.00021 -0.00027 -0.00022 -0.00023 -0.00021 -0.00016 -0.00018 0.00014 -0.00001 0.00016 0.00001 0.00004 -0.00009 0.00002 -0.00011 -0.00029 -0.00010 -0.00013 0.00006 0.00007 -0.00001 -0.00002 0.00013 -0.00012 -0.00003 0.00006 0.00004 0.00000 -0.00003 -0.00009 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00018 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00001 0.00003 0.00003 0.00001 0.00003 0.00001 0.00003 -0.00012 0.00009 -0.00011 0.00003 0.00002 0.00014 0.00003 -0.00012 0.00016 -0.00002 0.00001 -0.00009 0.00012 -0.00017 0.00005 -0.00003 -0.00007 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00024 -0.00024 0.00002 -0.00003 0.00005 -0.00004 0.00000 -0.00007 0.00008 -0.00005 -0.00003 0.00001 0.00005 0.00000 0.00002 0.00004 -0.00007 0.00001 0.00006 -0.00003 -0.00002 0.00006 -0.00007 0.00000 -0.00009 -0.00002 -0.00007 0.00003 0.00004 0.00012 0.00000 0.00008 -0.00008 -0.00002 0.00007 -0.00005 0.00000 0.00007 -0.00007 -0.00065 -0.00026 0.00077 0.00042 -0.00061 -0.00064 -0.00079 -0.00060 -0.00064 -0.00079 -0.00036 -0.00036 -0.00059 -0.00023 -0.00024 -0.00046 -0.00035 -0.00036 -0.00058 -0.00024 -0.00027 -0.00026 -0.00031 -0.00034 -0.00033 -0.00026 -0.00028 -0.00027 0.00057 0.00043 0.00057 0.00043 0.00061 0.00047 -0.00120 -0.00104 -0.00101 -0.00122 -0.00106 -0.00103 -0.00103 -0.00088 -0.00085 0.00010 0.00016 0.00022 0.00028 0.00021 0.00028 0.00004 0.00005 0.00001 0.00003 0.00005 0.00001 0.00009 0.00010 0.00007 0.00018 0.00017 0.00016 0.00016 0.00015 0.00014 0.00019 0.00018 0.00017 -0.00054 -0.00056 -0.00047 -0.00041 -0.00044 -0.00035 -0.00040 -0.00042 -0.00033 -0.00035 -0.00029 -0.00035 -0.00021 -0.00015 -0.00021 -0.00011 -0.00009 -0.00008 -0.00014 -0.00012 -0.00011 -0.00009 -0.00007 -0.00007 0.00023 -0.00004 0.00018 -0.00009 0.00024 -0.00025 0.00030 -0.00019 -0.00059 -0.00015 -0.00032 0.00013 2.38554 2.65951 2.65755 2.43115 2.43745 2.91406 2.95032 2.95531 2.90521 2.10311 2.95813 2.87073 2.09599 2.91890 2.09151 2.09250 2.92059 2.09110 2.09620 2.90452 2.07962 2.88193 2.94187 2.09375 2.08972 2.08485 2.09671 2.75010 2.62470 2.08587 2.08261 2.08552 2.61171 2.05840 2.04997 2.05197 1.86198 2.17089 2.06222 2.04992 1.95333 2.03228 1.87894 1.89916 1.84333 1.84405 1.96919 2.00187 1.84036 1.92814 1.84432 1.86768 1.94871 1.90638 1.89345 1.91881 1.92820 1.86621 1.94059 1.91507 1.91211 1.91892 1.91107 1.86452 1.87736 1.88352 1.82640 1.98310 1.92639 1.95788 2.15455 2.12313 2.00529 1.94043 1.91194 1.93200 1.90404 1.90699 1.86680 1.93923 1.89759 1.89088 1.94970 1.89955 1.88524 2.17851 2.25210 1.85230 1.93486 1.90452 1.93329 1.89048 1.89814 1.90177 1.87651 2.20153 2.20515 1.92161 2.03059 2.33094 1.91237 2.02056 2.35025 0.00146 3.13400 0.00126 -3.14015 2.04178 -2.09529 -0.00718 -1.08117 1.06494 -3.13013 3.07994 -0.97475 1.07532 -1.00346 1.22504 -3.00808 1.06183 -2.99287 -0.94280 -3.05005 1.10720 -0.92111 0.96243 -1.16351 3.09137 -1.01036 -3.13629 1.11858 -0.05267 3.11068 2.17400 -0.94584 -2.13688 1.02647 -0.92306 -3.00671 1.05975 3.09344 1.00979 -1.20694 1.07918 -1.00447 3.06199 2.01934 -1.15128 -2.01469 1.09787 -0.01513 3.09744 -1.00257 -3.12921 1.11220 1.11617 -1.01046 -3.05224 -3.11137 1.04518 -0.99660 0.96556 -1.14020 3.08856 3.08996 0.98420 -1.07023 -1.14983 3.02760 0.97317 1.03068 3.11134 -1.07822 3.11082 -1.09171 1.00191 -0.97219 1.10846 -3.08110 -2.18483 -0.03223 2.01251 0.93544 3.08804 -1.15041 -0.91691 -3.03934 1.16376 1.19350 -0.92894 -3.00902 -3.05442 1.10633 -0.97375 3.12227 -0.01870 0.00415 -3.13683 -3.12023 0.03255 -0.00344 -3.13384 -0.00336 3.13801 3.13762 -0.00420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000019 0.005464 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.954232e-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 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 11 17 18 5 5 10 7 8 11 19 10 14 20 9 21 22 12 23 24 15 25 13 13 26 27 28 29 16 17 30 31 32 18 33 34 35 1.2623 1.4074 1.4063 1.2864 1.2899 1.5421 1.5612 1.5639 1.5374 1.1129 1.5654 1.5191 1.1092 1.5446 1.1068 1.1073 1.5455 1.1066 1.1093 1.5369 1.1005 1.525 1.5568 1.108 1.1058 1.1033 1.1095 1.4553 1.3889 1.1038 1.1021 1.1036 1.382 1.0892 1.0848 1.0858 -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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 17 3 3 4 7 7 7 8 8 11 6 6 6 10 10 14 6 6 6 9 9 21 8 8 8 12 12 23 5 5 5 7 7 15 1 1 6 9 9 9 13 13 26 11 11 11 12 12 28 7 7 16 10 10 10 30 30 31 14 14 18 2 2 14 2 2 16 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 4 10 10 8 11 19 11 19 19 10 14 20 14 20 20 9 21 22 21 22 22 12 23 24 23 24 24 7 15 25 15 25 25 6 13 13 13 26 27 26 27 27 12 28 29 28 29 29 16 17 17 30 31 32 31 32 32 18 33 33 14 34 34 16 35 35 106.6829 124.3811 118.1632 117.4463 111.924 116.4393 107.6543 108.8062 105.6131 105.6632 112.817 114.7 105.4444 110.4795 105.6647 107.0201 111.6497 109.2294 108.4906 109.9393 110.4779 106.9235 111.1893 109.7263 109.5554 109.9453 109.4966 106.8273 107.5511 107.9318 104.6439 113.6251 110.3707 112.1805 123.4469 121.6505 114.8904 111.1811 109.5477 110.6946 109.0907 109.2624 106.9586 111.1071 108.7283 108.3387 111.7061 108.8379 108.0175 124.816 129.0394 106.1285 110.8644 109.1219 110.7738 108.3147 108.7534 108.957 107.516 126.1334 126.3506 110.101 116.3403 133.5558 109.5712 115.7654 134.6634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 18 18 17 17 3 3 3 4 4 4 8 8 8 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 8 8 19 19 6 6 6 14 14 14 20 20 20 6 6 10 10 20 20 6 6 6 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 5 5 5 7 7 7 25 25 25 1 1 1 6 6 6 9 9 9 26 26 26 27 27 27 7 7 17 17 7 7 16 16 14 14 33 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 17 17 18 18 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 14 34 16 35 7 15 25 7 15 25 10 14 20 10 14 20 10 14 20 9 21 22 9 21 22 9 21 22 1 13 1 13 1 13 5 15 25 5 15 25 5 15 25 16 17 16 17 16 17 12 23 24 12 23 24 12 23 24 13 26 27 13 26 27 13 26 27 30 31 32 30 31 32 30 31 32 12 28 29 12 28 29 11 28 29 11 28 29 11 28 29 18 33 18 33 2 34 2 34 2 35 2 0.121 179.5803 0.0285 -179.9411 117.0207 -120.0144 -0.3657 -61.9116 61.0533 -179.298 176.4879 -55.8282 61.6446 -57.4805 70.2033 -172.3238 60.8581 -171.4581 -53.9852 -174.7413 63.4529 -52.7611 55.1609 -66.6449 177.1411 -57.8746 -179.6805 64.1056 -3.0502 178.2043 124.5284 -54.2172 -122.4691 58.7853 -52.8187 -172.212 60.777 177.311 57.9177 -69.0933 61.8917 -57.5015 175.4875 115.6942 -65.9726 -115.4458 62.8873 -0.8791 177.454 -57.4452 -179.2933 63.7237 63.9501 -57.8979 -174.881 -178.2736 59.8783 -57.1047 55.312 -65.3383 176.9518 177.0326 56.3823 -61.3275 -65.8914 173.4584 55.7485 59.0844 178.2985 -61.7505 178.2604 -62.5255 57.4255 -55.6798 63.5343 -176.5147 -125.1613 -1.8302 115.3283 53.6092 176.9403 -65.9013 -52.5289 -174.1364 66.6831 68.3902 -53.2172 -172.3978 -175.0002 63.3923 -55.7883 178.8797 -1.0693 0.2274 -179.7216 -178.7893 1.8793 -0.2138 -179.5452 -0.1584 179.803 179.7904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85923 0.96816 0.86015 0.96183 1.25866 1.19485 0.34929 0.34138 0.28324 1.13240 0.85926 0.96075 0.88068 1.12937 1.17286 1.12066 0.27982 0.40093 0.26300 1.13261 0.85892 0.98288 0.91267 1.14522 1.08595 1.11630 0.29048 0.35291 0.30133 1.13259 0.85895 0.97994 0.91185 1.36455 1.02104 0.96863 0.42835 0.31566 0.21686 1.15957 0.83055 0.90864 0.54713 1.03383 0.96817 0.96000 0.16027 0.25000 0.06479 1.17427 0.81394 0.71854 0.62975 0.90514 0.86565 0.87397 0.17696 0.02251 0.03382 1.17427 0.81395 0.71521 0.67130 0.86247 0.86696 0.91416 0.01712 0.01869 0.18711 1.17427 0.81416 0.72114 0.64659 0.89456 0.87106 0.90271 0.16156 0.05121 0.19849 1.17427 0.81423 0.72129 0.63396 0.92198 0.86940 0.87649 0.20641 0.09690 0.10435 1.17441 0.81388 0.73662 0.61537 0.72876 0.89165 0.95445 0.03416 0.02650 0.17962 1.17461 0.81374 0.79398 0.35122 0.64127 0.92651 0.90314 0.14127 -0.02319 0.06132 1.17427 0.81427 0.72375 0.62091 0.89278 0.91229 0.86063 0.16540 0.18360 0.05577 1.17422 0.81412 0.72336 0.66250 0.90050 0.87019 0.92664 0.17852 0.10043 0.19495 1.17429 0.81400 0.74669 0.41402 0.89596 0.83847 0.89630 -0.11302 0.20507 -0.24867 1.17418 0.81428 0.72230 0.71067 0.95075 0.84925 0.93611 0.23087 0.12061 0.21616 1.17431 0.81412 0.75032 0.52404 0.88143 0.82743 0.94564 0.07396 0.22169 0.23366 1.17439 0.81401 0.76391 0.55384 0.73646 0.83563 0.99977 0.08474 0.19910 0.19517 1.17443 0.81415 0.77378 0.45067 0.97298 0.86480 0.72455 0.16286 0.21966 0.03543 0.49991 0.21992 0.50449 0.24667 0.51130 0.25556 0.51416 0.27441 0.51402 0.26814 0.51354 0.28449 0.49210 0.18575 0.51289 0.27243 0.51425 0.26800 0.50728 0.25020 0.50612 0.25941 0.50943 0.24139 0.50683 0.23809 0.51171 0.26639 0.51827 0.20762 0.51423 0.16667 0.51996 0.21031 -3.1531 -1.5166 2.2194 4.1434 -122.2093 -94.2084 -109.2672 -2.2930 -4.2246 3.7059 -13.6476 14.3532 -0.7056 -2.2930 -4.2246 3.7059 -77.4485 -10.4512 -2.4354 2.8887 -3.5513 6.5166 -12.6967 5.6619 -2.8084 -5.2060 -2473.0730 -2502.5503 -736.9204 -118.5722 -26.2721 0.2406 -11.9197 19.2486 -29.8508 -763.0071 -532.5943 -539.0142 39.0236 -8.7269 -4.8759 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 0 234.14339999999987 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.296790 0.000000 3.699359 6.680422 0.000000 4.842435 6.565666 2.278795 0.000000 3.762320 5.941963 1.286443 1.289910 0.000000 2.469063 4.573123 3.467717 3.422710 2.936502 0.000000 2.949175 3.776556 3.453019 2.955400 2.506878 1.561214 0.000000 3.544174 4.741267 4.966937 4.569822 4.366330 1.563861 2.589645 0.000000 4.133664 6.038653 5.569610 5.452206 5.251253 2.571744 3.959782 1.544619 0.000000 3.068415 4.459652 2.430135 2.423944 1.542071 2.604500 1.565422 3.992498 5.171469 0.000000 1.262336 4.745105 3.574673 4.395974 3.538366 1.537372 2.634057 2.521760 2.950456 3.159075 0.000000 3.551518 6.157842 5.644564 6.120280 5.616513 3.019693 4.497759 2.549534 1.545499 5.471089 2.541503 0.000000 2.437132 6.007858 4.399724 5.346745 4.613156 2.581250 3.999474 2.985110 2.559449 4.565681 1.525044 1.556778 0.000000 3.255973 2.292002 4.756595 4.354715 3.863990 2.593658 1.519088 3.080268 4.552357 2.534201 3.287869 4.978028 4.685413 0.000000 4.400460 4.619380 3.458436 2.939277 2.489872 3.979307 2.596339 5.178379 6.500941 1.536910 4.639194 6.918115 6.083761 3.039521 0.000000 4.678203 2.278142 5.979122 5.137914 4.931146 3.731361 2.636283 3.765242 5.282100 3.671559 4.627384 5.945043 5.920796 1.455313 3.711785 0.000000 2.967005 1.407357 5.334245 5.424509 4.683463 3.348032 2.625741 3.834334 5.117695 3.244278 3.432472 5.164623 4.793393 1.388907 3.736262 2.273762 0.000000 5.132045 1.406329 6.983220 6.393214 6.036967 4.725892 3.752204 4.682327 6.103025 4.633420 5.312231 6.558356 6.578029 2.288815 4.583579 1.382043 2.257161 0.000000 3.144643 5.621154 2.965217 2.814750 2.536746 1.112937 2.174837 2.149687 2.737539 2.827605 2.127445 3.313244 2.770295 3.513244 4.206548 4.569584 4.377782 5.686763 0.000000 4.015800 4.384864 3.843347 2.619949 2.692812 2.142400 1.109151 2.780363 4.167828 2.149043 3.523084 5.027497 4.719193 2.127018 2.768000 2.678067 3.459063 4.003529 2.397594 0.000000 3.550495 3.951229 5.645240 5.337428 5.015439 2.193342 2.853669 1.106783 2.185593 4.319493 2.807111 2.827713 3.384970 2.760147 5.385333 3.300904 3.252176 3.954788 3.073250 3.198530 0.000000 4.462027 5.082577 5.292213 4.394912 4.496123 2.184072 2.756710 1.107301 2.192872 4.213160 3.476291 3.513404 3.993457 3.291744 5.188838 3.628333 4.319531 4.711442 2.484533 2.491563 1.778927 0.000000 5.073642 6.429942 6.643571 6.350238 6.250208 3.528600 4.764730 2.182694 1.106565 6.101168 3.958471 2.186281 3.518884 5.155640 7.344229 5.648314 5.703520 6.379793 3.749586 4.857262 2.507030 2.528217 0.000000 4.613277 6.867012 5.296014 5.094079 5.050599 2.841572 4.247095 2.182500 1.109259 5.294742 3.355097 2.182512 2.846410 5.133738 6.636199 5.892335 5.852033 6.863825 2.547458 4.300195 3.098543 2.509191 1.779218 0.000000 2.366834 4.402765 2.428471 3.273067 2.108823 2.864976 2.204764 4.329470 5.366386 1.100496 2.840836 5.349963 4.249938 2.862166 2.202328 4.180911 3.097721 4.901356 3.210673 3.074897 4.544244 4.792644 6.345302 5.575239 0.000000 3.584157 5.646498 6.293927 6.779778 6.196097 3.446004 4.732629 2.834193 2.182207 5.785949 2.848843 1.107963 2.186188 4.870177 7.156691 5.752835 4.820730 6.145631 4.021966 5.353090 2.662582 3.842951 2.496108 3.095261 5.586039 0.000000 4.461919 7.230499 6.330191 6.889498 6.431459 4.014337 5.536374 3.513224 2.195302 6.444877 3.489669 1.105832 2.186841 6.079947 7.921933 7.027471 6.254816 7.636952 4.115787 6.011702 3.844915 4.361211 2.544217 2.503170 6.301547 1.779099 0.000000 2.542069 6.330064 4.897767 6.169884 5.291337 3.511256 4.781279 3.968819 3.526035 5.169050 2.150201 2.216112 1.103252 5.309020 6.661386 6.597599 5.149260 7.092781 3.772535 5.618495 4.180139 5.022440 4.371215 3.871298 4.638308 2.505489 2.570811 0.000000 3.109058 6.850259 3.994845 4.993415 4.367169 2.865493 4.302606 3.414895 2.845952 4.692863 2.149789 2.184051 1.109531 5.272343 6.226266 6.511667 5.569378 7.321906 2.600323 4.877446 4.082099 4.248967 3.853082 2.684236 4.470279 3.092769 2.481425 1.790382 0.000000 4.888435 5.460242 3.407659 3.256751 2.728475 4.783645 3.552207 6.107654 7.339684 2.188345 5.253885 7.646291 6.648574 4.054991 1.103796 4.775857 4.569192 5.546887 4.886766 3.768755 6.363212 6.171449 8.245251 7.402641 2.533465 7.929798 8.606477 7.130800 6.701811 0.000000 4.480923 3.802123 4.357161 3.963154 3.452626 4.327683 2.853109 5.376536 6.786916 2.164802 4.887092 7.146222 6.398864 2.702781 1.102078 3.196811 3.150083 3.805928 4.797452 3.154020 5.356513 5.432404 7.556296 7.087661 2.555135 7.216558 8.202958 6.904905 6.716405 1.788144 0.000000 5.182637 5.104438 3.909090 2.681329 2.749393 4.248004 2.838952 5.266720 6.620507 2.187052 5.200960 7.264981 6.581532 3.376577 1.103601 3.721542 4.348863 4.763743 4.344576 2.556589 5.556897 5.043582 7.388595 6.668910 3.113800 7.565598 8.252991 7.287147 6.647011 1.794314 1.795196 0.000000 5.463331 3.330792 6.257538 5.023345 5.094256 4.081632 2.987663 3.971667 5.477652 4.050679 5.231982 6.380305 6.454423 2.274613 3.951614 1.089247 3.327020 2.209312 4.736258 2.595087 3.688545 3.523038 5.762196 5.961632 4.773018 6.301534 7.421457 7.246115 6.925035 5.031385 3.607052 3.645672 0.000000 2.344720 2.124200 5.195709 5.735931 4.797788 3.542274 3.118320 4.208088 5.279872 3.439723 3.144439 5.011464 4.436261 2.276450 4.114606 3.350464 1.084794 3.261011 4.541568 4.121333 3.678270 4.895891 5.952166 6.014467 2.938970 4.632166 6.050485 4.577028 5.263264 4.767014 3.608260 4.909499 4.386427 0.000000 6.167402 2.117638 8.044763 7.362620 7.069929 5.765682 4.805401 5.584052 6.962992 5.670608 6.357717 7.449904 7.575294 3.367461 5.478755 2.280104 3.258745 1.085841 6.718712 4.957886 4.794045 5.534075 7.120091 7.755966 5.950482 6.962091 8.503993 8.070231 8.347852 6.408630 4.634006 5.580638 2.792925 4.186199 0.000000 0.4497161 0.3994814 0.2692196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9379 LenP2D= 31023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.21D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.570421853078 -859.124428394164 0.445993458914 -857.490019244937 1.634409149227 -859.838613728675 -2.348594483738 -859.959009153578 -0.120395424903 -859.925319054115 0.033690099463 -859.992232753727 -0.066913699613 -860.018905842684 -0.026673088957 -860.019014475178 -0.000108632495 -860.019119105995 -0.000104630816 -860.019127974545 -0.000008868550 -860.019131905603 -0.000003931058 -860.019134661487 -0.000002755884 -860.019201413048 -0.000066751561 -860.019201320238 0.000000092809 -860.019201715493 -0.000000395255 -860.019201767944 -0.000000052451 -860.019201850666 -0.000000082721 -860.019201869046 -0.000000018380 -860.019201869347 -0.000000000301 -860.019201869405 -0.000000000058 -860.019201869391 0.000000000014 -860.019201869 22 8.570556747115e+02 -4.840672232985e+03 1.707578445410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24051828e+00 -5.96657464e-01 8.73195060e-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 8 8 8 8 7 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 1 1 -0.002543124 0.043629600 -0.059730100 -0.003857721 0.002034868 0.000696230 0.067025353 0.021196430 -0.064508065 0.012072791 -0.040914748 0.085203657 -0.067349745 0.015409582 -0.020023207 0.007554870 -0.000082736 0.008939521 0.015068865 -0.001047122 0.005967345 -0.004191857 -0.002776796 0.007432221 -0.004323297 -0.005232339 0.006774314 -0.013821703 0.001801864 -0.015119649 0.008338477 -0.039386987 0.045074903 -0.004979897 -0.011280772 0.002458099 0.002142190 -0.009290201 -0.011380672 -0.002069482 0.002284526 0.006324085 -0.000476377 0.013432902 -0.002577464 0.005304185 -0.003355688 -0.006186319 -0.004124881 0.000812381 -0.008162564 -0.007630222 0.002293673 -0.005413424 -0.009089606 0.000574086 -0.003068556 -0.001806715 -0.001876542 -0.010787346 0.001566201 -0.001253468 -0.000973302 0.001505531 0.000895051 0.000108044 -0.000592911 0.000073982 -0.000314998 0.001900154 0.000617268 -0.000855238 0.005969791 0.002577621 0.018019915 0.000341086 0.001665359 0.000675939 0.000180283 0.000211409 -0.000249957 0.000668728 0.004326720 0.002401927 -0.000045818 0.001015316 0.003850961 0.002971133 -0.000669111 -0.001714858 -0.000986766 -0.002135363 -0.000961013 0.001328820 -0.000998356 0.006002271 0.000377312 0.002250942 0.011677013 0.005324828 -0.003270730 -0.006915314 -0.011750478 0.006467376 0.007335600 0.085203657 0.018395771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.041272173213 -860.041401282129 -0.000129108915 -860.041399059474 0.000002222655 -860.041400073785 -0.000001014312 -860.041628839321 -0.000228765536 -860.041627860762 0.000000978559 -860.041628884649 -0.000001023887 -860.041628839037 0.000000045612 -860.041629295754 -0.000000456717 -860.041629348186 -0.000000052432 -860.041629348899 -0.000000000713 -860.041629348973 -0.000000000074 -860.041629348989 -0.000000000015 -860.041629349 13 8.560449054676e+02 -4.798012758777e+03 1.686954144474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 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 -18.833958 -18.805342 -18.804368 -18.767597 -14.203785 -9.999064 -9.965484 -9.958939 -9.951289 -9.941079 -9.930714 -9.924756 -9.915466 -9.914068 -9.913416 -9.911949 -9.909496 -9.904414 -1.110779 -1.020683 -0.962803 -0.956893 -0.793368 -0.763666 -0.739374 -0.706629 -0.683636 -0.673025 -0.636132 -0.630163 -0.569903 -0.545493 -0.540702 -0.530640 -0.512883 -0.496365 -0.474965 -0.471925 -0.456608 -0.446791 -0.435330 -0.423593 -0.413104 -0.407409 -0.398839 -0.395178 -0.390318 -0.378916 -0.374266 -0.367684 -0.361724 -0.357851 -0.350627 -0.338493 -0.334589 -0.322897 -0.316632 -0.310635 -0.297407 -0.296859 -0.289510 -0.273522 -0.253383 -0.249092 -0.240341 -0.213061 -0.207671 -0.128293 -0.078056 -0.042549 0.009808 0.049402 0.068290 0.074994 0.078122 0.087379 0.092832 0.097673 0.099575 0.107993 0.113373 0.119427 0.120565 0.125253 0.135292 0.136576 0.144816 0.153131 0.156185 0.160868 0.166407 0.169797 0.173615 0.183113 0.186637 0.190281 0.195266 0.205828 0.210455 0.216816 0.225886 0.228548 0.236057 0.243487 0.244172 0.255668 0.262703 0.268491 0.288872 0.296505 0.299418 0.304988 0.313041 0.315198 0.323875 0.332161 0.342975 0.348130 0.354951 0.373178 0.379806 0.386224 0.400074 0.406732 0.413700 0.424304 0.429970 0.433368 0.445334 0.455511 0.457526 0.462849 0.492206 0.498584 0.503417 0.508427 0.511359 0.529788 0.542523 0.554591 0.572389 0.581984 0.609194 0.623061 0.629362 0.647928 0.661218 0.667500 0.685946 0.698053 0.708731 0.734590 0.752083 0.758240 0.786534 0.799490 0.799889 0.822527 0.828655 0.836112 0.846933 0.902591 0.911394 0.925379 0.929837 0.948335 0.961398 0.969429 0.994472 1.013127 1.036800 1.055013 1.079842 1.089968 1.098541 1.104776 1.123626 1.137445 1.142504 1.153426 1.160254 1.186785 1.207539 1.231890 1.255190 1.274755 1.309567 1.334028 1.380395 1.398630 1.414756 1.532554 1.637552 1.672951 1.726963 1.737426 22.348771 22.436190 22.474091 22.543355 22.557879 22.601007 22.612289 22.630056 22.634245 22.661011 22.675514 22.706325 22.722380 31.282927 41.456821 41.480941 41.542165 41.544364 29.116204 29.116823 29.116702 29.116561 22.047509 15.956064 15.956822 15.956590 15.955030 15.957108 15.956079 15.954859 15.954556 15.957386 15.958549 15.955425 15.958003 15.955697 2.510581 2.499942 2.632569 2.836841 1.497507 1.417277 1.784518 1.515262 1.749091 1.537467 1.674182 1.757429 1.415680 1.494517 1.602065 1.892920 1.588079 1.299372 1.717342 1.500944 1.751785 1.890547 1.543184 1.234981 1.340057 1.450946 1.377391 1.450629 1.368009 1.327029 1.327827 1.533085 1.276321 1.548740 1.418949 1.352907 1.531634 1.522986 1.485928 1.665000 1.431238 1.197282 1.560070 2.466507 2.023122 1.982243 2.525151 1.403634 2.165718 2.791438 2.022630 1.797321 1.639217 2.485720 1.752994 1.158730 1.593419 1.255603 1.276788 1.247843 1.251355 1.253836 1.276569 1.208257 1.345870 1.564559 1.421596 1.392286 1.175280 1.493269 1.560424 1.449247 1.505735 1.493986 1.480833 1.750082 1.716350 1.605921 1.494499 1.464980 1.518766 1.545371 1.305912 1.515989 1.545957 1.674545 1.837833 1.444717 1.461729 1.331962 1.887615 1.666610 1.660993 1.870931 1.554566 1.599779 1.688267 1.714382 1.761000 1.947501 2.052895 2.016856 2.396443 2.303643 1.891887 1.656867 2.168434 2.316027 2.165208 2.131876 2.345581 2.037814 1.915220 2.638985 2.159775 2.133927 2.928830 2.608917 2.086828 1.979202 2.500999 1.944687 2.209114 2.322874 2.199384 1.879163 2.309681 2.518128 2.027630 2.595228 2.283201 2.494964 2.416447 2.461727 2.341893 2.382699 2.334795 2.326647 2.331809 2.449880 2.810387 2.520908 2.744852 2.864885 2.793718 2.952734 2.967046 2.959525 3.033859 3.022309 2.793777 3.017310 2.866771 2.880374 2.869314 2.686306 3.022224 2.703394 2.661950 2.757716 2.776855 2.794929 2.764811 2.777168 2.787788 2.783084 2.815889 2.871935 2.914676 3.517750 2.833079 2.905769 2.983129 3.325677 4.853040 5.145351 5.247794 5.166694 57.411483 57.407312 57.406730 57.410607 57.414088 57.412032 57.402050 57.390852 57.380118 57.383850 57.394994 57.380875 57.391044 80.070628 105.849440 105.846380 105.839739 105.843876 8.560449054676D+02 PT6083.600S 2017-10-15T03:18:17.000+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 O O O O N 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 H H -0.209208 -0.199728 -0.179279 -0.198417 0.117040 -0.214572 -0.241256 -0.435753 -0.419274 -0.155410 0.216127 -0.403671 -0.545441 0.376888 -0.725170 -0.446598 -0.357026 -0.193308 0.280166 0.248838 0.233147 0.211431 0.217846 0.201967 0.322147 0.214678 0.217753 0.242525 0.234463 0.249173 0.255082 0.221895 0.274113 0.319101 0.269728 0.00000 -9.99906 -9.96548 -9.95894 -9.95129 -9.94108 -9.93071 -9.92476 -9.91547 -9.91407 -9.91342 -9.91195 -9.90950 -9.90441 -1.11078 -1.02068 -0.96280 -0.95689 -0.79337 -0.76367 -0.73937 -0.70663 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85916 0.97245 0.87880 0.95737 1.25065 1.16528 0.35708 0.36701 0.29466 1.13242 0.85927 0.96091 0.88454 1.13738 1.16528 1.11136 0.29984 0.39367 0.26216 1.13277 0.85882 0.99208 0.93416 1.16769 1.00904 1.10680 0.35440 0.33194 0.31330 1.13276 0.85882 0.98957 0.93580 1.27488 1.10825 0.90406 0.42580 0.38960 0.20341 1.15977 0.83047 0.90733 0.61737 0.99861 0.94866 0.93470 0.18386 0.27052 0.02680 1.17431 0.81395 0.71920 0.63897 0.89927 0.86188 0.86994 0.15021 0.00884 0.05063 1.17430 0.81395 0.71625 0.68567 0.85130 0.86118 0.91857 0.03465 0.01817 0.16343 1.17430 0.81416 0.72207 0.65173 0.89179 0.86351 0.89919 0.16132 0.05516 0.19342 1.17429 0.81424 0.72174 0.63712 0.92175 0.86250 0.87393 0.20793 0.09327 0.10739 1.17445 0.81387 0.74190 0.60990 0.72547 0.87792 0.95850 0.03299 0.01434 0.17890 1.17471 0.81376 0.79390 0.37238 0.63185 0.91328 0.88202 0.15365 -0.00761 0.05408 1.17431 0.81428 0.72422 0.62908 0.89177 0.90578 0.85355 0.16866 0.17682 0.06039 1.17425 0.81414 0.72391 0.67013 0.89696 0.85682 0.93110 0.17192 0.09146 0.20074 1.17433 0.81405 0.74672 0.42002 0.88296 0.83791 0.88975 -0.09711 0.18671 -0.23598 1.17420 0.81430 0.72299 0.71999 0.94410 0.84331 0.93785 0.21903 0.12416 0.20857 1.17434 0.81415 0.74962 0.53706 0.87537 0.82523 0.93541 0.07589 0.21891 0.22900 1.17444 0.81403 0.76409 0.56639 0.73510 0.82145 0.99140 0.09224 0.19701 0.18835 1.17445 0.81419 0.77180 0.46418 0.96015 0.86650 0.71776 0.15566 0.21564 0.03456 0.50955 0.23987 0.51113 0.24553 0.51168 0.25662 0.51354 0.27729 0.51346 0.26653 0.51273 0.28796 0.50804 0.18001 0.51288 0.27192 0.51410 0.26674 0.50934 0.24520 0.50654 0.26341 0.50881 0.25707 0.50586 0.24603 0.50696 0.26107 0.51134 0.22597 0.50641 0.17701 0.51068 0.22665 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 O N 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 H H -0.234982 -0.206831 -0.201003 -0.222949 0.121916 -0.187193 -0.237465 -0.426654 -0.414157 -0.128234 0.217977 -0.398854 -0.531429 0.380632 -0.708504 -0.434981 -0.344496 -0.174875 0.250582 0.243342 0.231704 0.209174 0.220009 0.199308 0.311956 0.215205 0.219157 0.245463 0.230050 0.234115 0.248118 0.231968 0.262692 0.316576 0.262665 0.00000 -1.14955881e+00 -4.85596663e-01 9.37463786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9219 -1.2343 2.3828 3.9672 -121.4805 -92.4293 -110.7849 -0.1891 -6.1726 0.8670 -13.2489 15.8022 -2.5533 -0.1891 -6.1726 0.8670 -56.1636 -12.6173 0.9312 7.8223 8.5045 2.9164 -11.7849 5.6695 -3.1791 -16.0422 -2437.7897 -2612.7807 -774.6813 19.0017 -62.8592 84.2474 -48.8993 6.8599 -73.9000 -761.2061 -542.3281 -564.3983 2.0917 -33.6045 14.7593 0 -860.0416293 7.963E-9 3.461E-5 -9.8502544,11.7485776,-1.8983232,-0.1405957,-4.5891776,0.6446 C01 [X(C13H17N1O4)] -1.1495588 -0.4855967 0.9374638 @ -0.000012407 0.000027924 -0.000064552 0.000054455 0.000076394 -0.000014889 0.000040835 -0.000048833 -0.000054009 -0.000000887 -0.000017216 -0.000064938 -0.000000639 0.000136443 0.000136481 -0.000013260 -0.000048840 0.000019695 0.000052264 0.000003146 -0.000022219 -0.000021336 -0.000000019 0.000012506 -0.000003094 0.000007075 0.000019710 -0.000012844 -0.000111955 -0.000018200 0.000052882 -0.000038422 0.000061426 -0.000004006 -0.000010647 0.000003520 0.000007214 -0.000015102 0.000007887 -0.000009107 0.000040900 0.000047657 -0.000020454 0.000087803 0.000017086 0.000047563 0.000021616 -0.000036221 -0.000050843 -0.000038732 -0.000030826 -0.000048062 -0.000067596 -0.000027767 -0.000029796 0.000007132 -0.000017736 -0.000028426 0.000002568 -0.000002731 0.000000436 0.000003493 -0.000003067 0.000004943 0.000007716 0.000005151 -0.000004725 0.000007731 0.000008389 0.000000915 0.000003412 0.000007732 -0.000001258 -0.000005286 0.000006270 -0.000001657 -0.000001652 0.000009786 0.000000499 -0.000000883 0.000011678 0.000005874 -0.000001233 0.000003635 -0.000006859 -0.000002614 0.000012531 0.000004952 -0.000010018 -0.000009208 0.000002241 -0.000009551 -0.000021391 0.000006367 -0.000013287 -0.000001799 -0.000009348 0.000018786 0.000005171 0.000011057 -0.000012284 -0.000007438 -0.000013488 0.000002030 0.000000680 234.14339999999987 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000183690 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14303.inp" -scrdir="/scratch/" chk=000183690-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 000183690 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 16 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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| 0.000401 0.000099 0.049863 0.015046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.874302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.9720980036 214 500 214 67 67 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 0 234.14339999999987 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.296791 0.000000 3.699359 6.680422 0.000000 4.842436 6.565666 2.278796 0.000000 3.762321 5.941964 1.286443 1.289910 0.000000 2.469063 4.573123 3.467717 3.422710 2.936503 0.000000 2.949175 3.776556 3.453018 2.955400 2.506878 1.561214 0.000000 3.544174 4.741266 4.966937 4.569823 4.366330 1.563861 2.589645 0.000000 4.133664 6.038652 5.569610 5.452207 5.251253 2.571744 3.959782 1.544619 0.000000 3.068415 4.459652 2.430135 2.423944 1.542072 2.604500 1.565422 3.992498 5.171470 0.000000 1.262337 4.745105 3.574672 4.395975 3.538366 1.537372 2.634057 2.521760 2.950456 3.159075 0.000000 3.551518 6.157842 5.644564 6.120280 5.616513 3.019693 4.497758 2.549534 1.545498 5.471089 2.541503 0.000000 2.437132 6.007858 4.399724 5.346746 4.613156 2.581250 3.999474 2.985109 2.559449 4.565681 1.525043 1.556778 0.000000 3.255974 2.292002 4.756595 4.354715 3.863990 2.593657 1.519088 3.080268 4.552357 2.534200 3.287869 4.978027 4.685413 0.000000 4.400460 4.619380 3.458436 2.939277 2.489873 3.979307 2.596339 5.178379 6.500942 1.536910 4.639195 6.918114 6.083761 3.039521 0.000000 4.678203 2.278142 5.979122 5.137914 4.931146 3.731360 2.636283 3.765241 5.282100 3.671558 4.627385 5.945043 5.920795 1.455313 3.711785 0.000000 2.967005 1.407358 5.334245 5.424509 4.683464 3.348031 2.625741 3.834333 5.117695 3.244277 3.432472 5.164622 4.793393 1.388907 3.736262 2.273762 0.000000 5.132045 1.406329 6.983219 6.393213 6.036967 4.725891 3.752204 4.682326 6.103025 4.633419 5.312231 6.558356 6.578029 2.288815 4.583578 1.382043 2.257161 0.000000 3.144644 5.621155 2.965217 2.814750 2.536746 1.112938 2.174837 2.149687 2.737539 2.827606 2.127445 3.313244 2.770295 3.513244 4.206548 4.569584 4.377783 5.686763 0.000000 4.015801 4.384864 3.843347 2.619948 2.692812 2.142400 1.109152 2.780363 4.167829 2.149043 3.523085 5.027498 4.719193 2.127019 2.768000 2.678067 3.459063 4.003529 2.397594 0.000000 3.550496 3.951229 5.645240 5.337429 5.015440 2.193342 2.853669 1.106782 2.185593 4.319493 2.807111 2.827713 3.384969 2.760146 5.385333 3.300904 3.252175 3.954789 3.073250 3.198531 0.000000 4.462028 5.082577 5.292214 4.394913 4.496124 2.184072 2.756710 1.107302 2.192872 4.213161 3.476291 3.513404 3.993457 3.291744 5.188839 3.628333 4.319530 4.711442 2.484533 2.491564 1.778927 0.000000 5.073642 6.429941 6.643571 6.350239 6.250209 3.528601 4.764730 2.182694 1.106566 6.101168 3.958472 2.186281 3.518883 5.155640 7.344229 5.648313 5.703520 6.379793 3.749586 4.857262 2.507030 2.528217 0.000000 4.613277 6.867012 5.296014 5.094079 5.050599 2.841572 4.247095 2.182501 1.109259 5.294743 3.355097 2.182512 2.846409 5.133738 6.636199 5.892335 5.852033 6.863825 2.547458 4.300195 3.098543 2.509191 1.779218 0.000000 2.366834 4.402765 2.428471 3.273068 2.108823 2.864975 2.204763 4.329469 5.366386 1.100495 2.840836 5.349963 4.249938 2.862166 2.202329 4.180911 3.097721 4.901356 3.210673 3.074897 4.544244 4.792644 6.345301 5.575239 0.000000 3.584157 5.646498 6.293927 6.779778 6.196097 3.446003 4.732629 2.834193 2.182206 5.785949 2.848843 1.107963 2.186187 4.870177 7.156691 5.752834 4.820730 6.145631 4.021966 5.353091 2.662582 3.842950 2.496108 3.095260 5.586038 0.000000 4.461918 7.230499 6.330190 6.889498 6.431458 4.014336 5.536374 3.513224 2.195301 6.444876 3.489668 1.105832 2.186840 6.079946 7.921933 7.027471 6.254815 7.636951 4.115787 6.011702 3.844915 4.361211 2.544217 2.503170 6.301546 1.779099 0.000000 2.542068 6.330063 4.897766 6.169884 5.291337 3.511255 4.781278 3.968818 3.526035 5.169050 2.150200 2.216112 1.103252 5.309019 6.661386 6.597598 5.149259 7.092780 3.772535 5.618495 4.180139 5.022440 4.371215 3.871297 4.638307 2.505488 2.570811 0.000000 3.109058 6.850259 3.994845 4.993416 4.367169 2.865493 4.302605 3.414895 2.845952 4.692863 2.149788 2.184051 1.109532 5.272342 6.226266 6.511667 5.569378 7.321906 2.600323 4.877446 4.082099 4.248967 3.853082 2.684235 4.470279 3.092769 2.481425 1.790382 0.000000 4.888435 5.460242 3.407659 3.256751 2.728475 4.783645 3.552207 6.107654 7.339684 2.188344 5.253885 7.646291 6.648574 4.054991 1.103797 4.775856 4.569192 5.546887 4.886766 3.768755 6.363212 6.171449 8.245251 7.402641 2.533464 7.929798 8.606477 7.130799 6.701811 0.000000 4.480924 3.802123 4.357161 3.963154 3.452626 4.327683 2.853110 5.376536 6.786917 2.164802 4.887092 7.146222 6.398865 2.702781 1.102078 3.196811 3.150084 3.805927 4.797452 3.154020 5.356514 5.432404 7.556296 7.087662 2.555135 7.216558 8.202958 6.904905 6.716405 1.788143 0.000000 5.182638 5.104438 3.909091 2.681329 2.749394 4.248004 2.838952 5.266720 6.620508 2.187053 5.200961 7.264981 6.581533 3.376577 1.103601 3.721542 4.348863 4.763743 4.344577 2.556588 5.556897 5.043583 7.388595 6.668910 3.113800 7.565598 8.252991 7.287147 6.647011 1.794314 1.795196 0.000000 5.463331 3.330791 6.257538 5.023345 5.094256 4.081632 2.987663 3.971666 5.477652 4.050679 5.231982 6.380304 6.454422 2.274614 3.951614 1.089247 3.327020 2.209312 4.736258 2.595087 3.688544 3.523038 5.762196 5.961632 4.773018 6.301533 7.421457 7.246114 6.925034 5.031386 3.607052 3.645672 0.000000 2.344721 2.124200 5.195709 5.735931 4.797788 3.542274 3.118320 4.208087 5.279872 3.439722 3.144440 5.011464 4.436262 2.276450 4.114606 3.350463 1.084794 3.261010 4.541569 4.121333 3.678270 4.895891 5.952166 6.014468 2.938969 4.632166 6.050485 4.577028 5.263265 4.767013 3.608260 4.909498 4.386426 0.000000 6.167403 2.117638 8.044763 7.362620 7.069929 5.765681 4.805401 5.584051 6.962992 5.670608 6.357717 7.449904 7.575294 3.367461 5.478756 2.280104 3.258745 1.085841 6.718712 4.957887 4.794045 5.534075 7.120090 7.755966 5.950482 6.962091 8.503993 8.070230 8.347852 6.408630 4.634007 5.580638 2.792925 4.186198 0.000000 C13H17NO4 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 0 234.14339999999987 AuxInfo=1/0/N:15,9,12,8,13,16,18,17,10,14,6,11,7,5,1,3,4,2/E:(16,17)/CRV:6.3,7.3,8.3,10.3,12.3,15.1,16.1,17.1/rA:35O1OO1O1NCCCCCC3CCC3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s5s7;s1s6;s9;s11s12;s7;s10;s14;s2s14;s2s16;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s13;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4497160 0.3994814 0.2692196 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9379 LenP2D= 31023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.21D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.581256902305 -859.048461147347 0.532795754958 -857.510029073238 1.538432074110 -859.835181244360 -2.325152171122 -859.947862666826 -0.112681422466 -859.797366984713 0.150495682113 -860.005776800691 -0.208409815978 -860.039936573607 -0.034159772917 -860.041090173400 -0.001153599793 -860.041433093208 -0.000342919808 -860.041441100842 -0.000008007634 -860.041446402562 -0.000005301720 -860.041626486286 -0.000180083724 -860.041602142105 0.000024344181 -860.041627248438 -0.000025106332 -860.041628896113 -0.000001647675 -860.041629121790 -0.000000225677 -860.041629145160 -0.000000023370 -860.041629156926 -0.000000011766 -860.041629157054 -0.000000000128 -860.041629157093 -0.000000000038 -860.041629157109 -0.000000000016 -860.041629157 22 8.560449206055e+02 -4.798012823969e+03 1.686954176202e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605909. 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= 23005 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= 9.85D-15 1.00D-09 XBig12= 2.93D+02 9.35D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 2.16D+02 4.90D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 3.43D-01 4.83D-02. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 2.27D-04 1.31D-03. 68 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 3.52D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 3.92D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 9.60D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 497 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.943 -13.113 144.005 -5.178 0.229 141.614 260.634 -44.843 234.701 -22.307 -14.756 342.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2926.700S 2017-10-15T03:30:48.000+02:00 -18.83395 -18.80534 -18.80437 -18.76760 -14.20378 -9.99907 -9.96549 -9.95894 -9.95127 -9.94108 -9.93072 -9.92473 -9.91546 -9.91408 -9.91342 -9.91195 -9.90950 -9.90442 -1.11078 -1.02067 -0.96281 -0.95690 -0.79337 -0.76367 -0.73937 -0.70663 -0.68363 -0.67303 -0.63614 -0.63016 -0.56990 -0.54549 -0.54070 -0.53064 -0.51288 -0.49636 -0.47496 -0.47193 -0.45660 -0.44679 -0.43533 -0.42360 -0.41310 -0.40741 -0.39884 -0.39518 -0.39032 -0.37892 -0.37427 -0.36768 -0.36173 -0.35785 -0.35063 -0.33850 -0.33459 -0.32290 -0.31663 -0.31063 -0.29741 -0.29686 -0.28951 -0.27352 -0.25338 -0.24909 -0.24034 -0.21305 -0.20768 -0.12829 -0.07807 -0.04254 0.00982 0.04940 0.06829 0.07499 0.07812 0.08737 0.09283 0.09766 0.09958 0.10799 0.11337 0.11943 0.12056 0.12525 0.13528 0.13658 0.14481 0.15313 0.15618 0.16087 0.16641 0.16980 0.17361 0.18311 0.18664 0.19028 0.19526 0.20582 0.21045 0.21682 0.22589 0.22854 0.23606 0.24348 0.24417 0.25567 0.26268 0.26849 0.28886 0.29650 0.29944 0.30501 0.31302 0.31519 0.32389 0.33217 0.34296 0.34816 0.35495 0.37317 0.37980 0.38624 0.40006 0.40673 0.41370 0.42429 0.42997 0.43337 0.44532 0.45552 0.45752 0.46285 0.49220 0.49857 0.50341 0.50843 0.51137 0.52978 0.54251 0.55458 0.57238 0.58198 0.60920 0.62310 0.62934 0.64793 0.66124 0.66750 0.68595 0.69804 0.70872 0.73459 0.75209 0.75825 0.78652 0.79952 0.79987 0.82253 0.82864 0.83610 0.84692 0.90260 0.91139 0.92537 0.92982 0.94833 0.96140 0.96941 0.99446 1.01311 1.03680 1.05502 1.07984 1.08996 1.09854 1.10477 1.12362 1.13745 1.14249 1.15342 1.16026 1.18678 1.20753 1.23189 1.25519 1.27474 1.30956 1.33403 1.38039 1.39863 1.41476 1.53257 1.63756 1.67296 1.72697 1.73743 22.34878 22.43619 22.47410 22.54335 22.55788 22.60100 22.61230 22.63005 22.63424 22.66101 22.67551 22.70633 22.72240 31.28293 41.45682 41.48095 41.54216 41.54436 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 O N 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 H H -0.235003 -0.206814 -0.200985 -0.222955 0.121897 -0.187098 -0.237754 -0.426839 -0.414324 -0.128082 0.218015 -0.398606 -0.531645 0.381010 -0.708542 -0.434944 -0.344627 -0.174934 0.250565 0.243385 0.231758 0.209245 0.220036 0.199354 0.311921 0.215170 0.219140 0.245482 0.230106 0.234117 0.248125 0.231983 0.262670 0.316521 0.262651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C C C C C C -0.235003 -0.206814 -0.200985 -0.222955 0.121897 0.063467 0.005632 0.014164 0.005066 0.183840 0.218015 0.035703 -0.056057 0.381010 0.005683 -0.172274 -0.028106 0.087717 0.00000 2.09772545e-02 -1.22203532e+00 -9.70518505e-01 1.62942827e+02 -1.31134244e+01 1.44004742e+02 -5.17763394e+00 2.29495353e-01 1.41614213e+02 -14.8037 -7.5931 -0.0003 0.0004 0.0005 5.0409 26.7232 42.8776 46.7146 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 26.5387 42.8249 46.5709 65.3636 70.1573 87.3714 125.4066 133.8765 156.3706 202.6287 216.5098 223.9297 264.5391 283.2419 293.9654 296.3205 325.5682 380.1409 416.8822 454.8069 478.6434 523.6448 592.2952 594.6038 621.9031 651.3651 674.4255 700.0478 705.1324 727.7171 769.8152 796.1066 816.6289 840.5168 846.3805 856.4263 860.3897 883.0441 895.1245 907.3703 953.2553 969.5309 987.4431 1027.5765 1029.5507 1039.8854 1063.0027 1072.7784 1083.5093 1099.3840 1110.9064 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