Gaussian 09 GINC-KIMIK2068 CBGUSER 000210675 EM64L-G09RevD.01 20-Nov-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 256.1720999999999 0 1 AuxInfo=1/0/N:20,10,9,8,14,15,17,18,12,13,19,6,11,7,16,5,4,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:36OOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s7;s6;s8s9;s5s6;s11;s4;s13;s13;s1s3s12;s14;s15;s2s17s18;s2;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10464.inp" -scrdir="/scratch/" chk=000210675.chk nprocshared=4 mem=3GB #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 000210675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 20 20 20 16 33 19 20 16 5 7 13 11 7 9 11 8 10 21 22 10 23 24 25 26 12 16 27 28 14 15 17 29 18 30 19 31 19 32 34 35 36 1.3786 0.9937 1.3747 1.4486 1.2073 1.3708 1.3885 1.438 1.3801 1.4109 1.4831 1.416 1.4857 1.5644 1.1043 1.1048 1.5621 1.1088 1.1043 1.1016 1.1005 1.4839 1.5033 1.1168 1.1207 1.4021 1.4147 1.3978 1.0904 1.3853 1.0948 1.3999 1.0853 1.4139 1.0894 1.0937 1.0936 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 5 5 7 4 7 7 9 4 4 6 7 7 7 10 10 21 6 6 6 10 10 23 8 8 8 9 9 25 5 5 6 11 11 11 16 16 27 4 4 14 13 13 17 13 13 18 1 1 3 14 14 19 15 15 19 2 2 17 2 2 2 34 34 35 1 2 4 4 4 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 33 20 7 13 13 11 9 11 11 6 8 8 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 6 12 12 16 27 28 27 28 28 14 15 15 17 29 29 18 30 30 3 12 12 19 31 31 19 32 32 17 18 18 34 35 36 35 36 36 112.9306 117.9617 110.3325 120.8331 128.834 107.1207 111.582 106.1285 142.2481 107.1101 139.5807 113.2701 102.5286 112.4495 112.2487 111.0943 111.3742 107.2078 103.6258 111.4495 112.0578 112.0752 111.5164 106.2568 108.8828 110.0621 110.3407 110.0886 110.4497 107.0074 109.3075 121.4342 129.2548 111.493 109.8632 110.5072 108.9366 110.2718 105.5889 119.7039 119.5332 120.7628 119.9439 120.6431 119.4118 119.6439 119.786 120.5688 119.4771 109.1534 131.3386 118.8315 119.6064 121.561 119.1087 121.5436 119.3477 125.7466 112.5516 121.7018 110.3706 110.3688 101.6456 112.1092 110.9303 110.9498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 20 20 19 19 19 7 13 5 5 13 13 5 5 7 7 4 4 9 9 11 11 7 7 7 11 11 11 7 7 9 9 4 4 4 6 6 6 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 6 6 6 11 11 27 27 28 28 4 4 15 15 4 4 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 19 19 20 20 20 5 5 7 7 7 7 13 13 13 13 11 11 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 12 17 18 34 35 36 11 11 6 8 6 8 14 15 14 15 6 12 4 8 4 8 10 23 24 10 23 24 5 12 5 12 10 21 22 10 21 22 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 28 16 27 28 1 3 1 3 1 3 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 2 18 2 18 2 17 2 17 1.611 179.8099 0.5843 -179.42 62.0254 -62.4547 179.7746 -0.0136 -179.8176 0.1743 -177.2479 179.9583 2.5361 -152.396 27.4823 27.8399 -152.2818 -0.154 -179.5398 -178.4564 -0.2754 -0.2591 177.9218 2.2284 122.9402 -118.1305 -174.9423 -54.2304 64.6988 0.2578 179.581 177.5191 -3.1577 175.5142 -65.0972 55.8916 -1.8038 117.5848 -121.4264 3.1164 -117.6389 124.49 -117.215 122.0296 4.1585 123.347 2.5917 -115.2794 -3.2997 117.4393 -124.6068 -123.5876 -2.8486 115.1054 117.4259 -121.835 -3.8811 -127.8588 111.2711 -4.8449 52.8897 -67.9804 175.9037 127.8546 -54.2339 -110.7352 67.1763 4.7064 -177.3821 -179.0741 1.3186 1.0491 -178.5582 179.4127 -0.997 -0.7104 178.88 -0.6721 179.7131 178.94 -0.6747 0.0094 179.9541 -179.5776 0.367 179.9686 -0.0267 -0.4245 179.5802 -179.6365 0.3594 0.4176 -179.5865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9892 LenP2D= 31818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.44D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00143 0.00270 0.00362 0.01050 0.01200 0.01228 0.01466 0.01546 0.01755 0.01869 0.01957 0.02023 0.02037 0.02052 0.02074 0.02095 0.02097 0.02108 0.02163 0.02210 0.03232 0.03359 0.03564 0.04221 0.05062 0.05119 0.05317 0.05985 0.06059 0.06564 0.07291 0.07536 0.07915 0.08139 0.09086 0.09908 0.10312 0.10599 0.10975 0.13528 0.15444 0.15926 0.15983 0.16005 0.16019 0.16033 0.16078 0.16478 0.20470 0.21823 0.22293 0.22841 0.23080 0.23743 0.24034 0.24678 0.24903 0.25102 0.25554 0.25909 0.26063 0.26217 0.27000 0.27899 0.30120 0.31556 0.31731 0.32024 0.32402 0.32767 0.33144 0.33227 0.33229 0.33512 0.33656 0.33851 0.34048 0.34279 0.34395 0.34518 0.34644 0.34879 0.35208 0.35479 0.38423 0.39038 0.39771 0.40568 0.41457 0.41617 0.44258 0.44871 0.45128 0.46553 0.46846 0.48179 0.48924 0.49531 0.50833 0.51036 0.97710 RFO step: Lambda=-1.95254946D-07. 1 2 3 0.00104843 0.00000157 0.00000000 0.00000123 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.65734 1.88187 2.65378 2.76620 2.35956 2.66190 2.62206 2.70251 2.59417 2.63622 2.85588 2.69657 2.85068 2.97952 2.09611 2.08881 2.97792 2.08467 2.09482 2.08803 2.08654 2.84055 2.87518 2.09658 2.08622 2.67050 2.68292 2.67001 2.06522 2.65048 2.06347 2.67471 2.06706 2.68050 2.06746 2.09352 2.09353 2.07840 1.90206 2.04933 1.92781 2.07706 2.27825 1.83537 1.94116 1.84874 2.49328 1.87977 2.42154 1.98186 1.76021 1.94867 1.99193 1.94276 1.94578 1.87478 1.77967 1.96740 1.94813 1.95168 1.94100 1.87672 1.87904 1.89424 1.95133 1.89656 1.96227 1.87886 1.93298 2.06382 2.28624 2.00178 1.94063 1.91409 1.85766 1.89527 1.84721 2.11259 2.08419 2.08638 2.10303 2.10573 2.07433 2.09570 2.07178 2.11570 2.12427 1.91713 2.24155 2.09009 2.07688 2.11619 2.10191 2.11144 2.06983 2.17968 2.01430 2.08920 1.94407 1.94362 1.83570 1.91180 1.91342 1.91380 0.00028 3.12051 -0.00653 3.13769 1.07853 -1.06132 -3.13310 -0.01348 3.13924 0.01298 -3.13205 -3.14141 -0.00325 -2.95036 0.18365 0.20494 -2.94424 0.00891 -3.11591 3.13312 -0.00600 -0.00703 3.13703 0.23437 2.32963 -1.83917 -2.90951 -0.81425 1.30013 -0.00133 3.12068 -3.14071 -0.01869 2.92084 -1.29743 0.83278 -0.22432 1.84059 -2.31238 0.36037 -1.68951 2.52390 -1.70885 2.52446 0.45469 2.48127 0.43139 -1.63838 -0.36813 1.68024 -2.52501 -2.47438 -0.42602 1.65192 1.71047 -2.52435 -0.44641 -2.22911 1.94546 -0.09144 0.93326 -1.17534 3.07094 2.96588 -0.19891 -1.16363 1.95477 0.81806 -2.34673 -3.13642 0.01945 0.01276 -3.11455 3.14083 -0.00448 -0.00823 3.12965 -0.00769 -3.14109 3.11988 -0.01352 -0.00132 -3.14040 -3.13911 0.00500 -3.14079 -0.00193 -0.00757 3.13129 -3.13765 0.00643 0.00149 -3.13762 -0.00013 -0.00004 -0.00002 -0.00001 -0.00007 0.00016 -0.00009 0.00001 0.00001 0.00005 -0.00003 -0.00007 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00007 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00004 -0.00002 0.00001 0.00000 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0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 0.00009 0.00001 0.00000 0.00002 -0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00013 0.00002 0.00008 0.00004 -0.00012 -0.00009 -0.00004 -0.00003 0.00007 -0.00001 -0.00003 0.00004 0.00006 0.00002 -0.00006 -0.00003 0.00003 -0.00001 0.00009 -0.00001 -0.00001 0.00008 -0.00008 -0.00007 -0.00003 0.00007 0.00002 0.00002 -0.00003 -0.00005 0.00004 -0.00004 0.00000 -0.00015 -0.00006 0.00001 0.00010 0.00017 -0.00006 -0.00006 0.00003 0.00003 0.00000 -0.00005 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 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-0.00118 -0.00127 -0.00099 -0.00298 -0.00329 -0.00308 -0.00338 -0.00303 -0.00333 -0.00009 -0.00029 -0.00013 -0.00033 0.00027 0.00003 0.00031 0.00007 -0.00016 -0.00006 0.00004 0.00014 -0.00020 -0.00014 0.00004 0.00011 0.00001 0.00026 -0.00009 0.00016 0.00014 -0.00008 0.00008 -0.00015 2.65714 1.88182 2.65377 2.76618 2.35954 2.66215 2.62191 2.70253 2.59427 2.63634 2.85586 2.69643 2.85057 2.97947 2.09616 2.08880 2.97785 2.08466 2.09485 2.08804 2.08650 2.84071 2.87494 2.09664 2.08620 2.67052 2.68294 2.67000 2.06522 2.65050 2.06344 2.67466 2.06706 2.68051 2.06743 2.09350 2.09349 2.07841 1.90214 2.04938 1.92778 2.07701 2.27833 1.83530 1.94101 1.84874 2.49343 1.87983 2.42149 1.98186 1.76013 1.94867 1.99197 1.94287 1.94569 1.87481 1.77968 1.96751 1.94788 1.95192 1.94090 1.87670 1.87890 1.89432 1.95134 1.89667 1.96225 1.87882 1.93303 2.06358 2.28643 2.00189 1.94043 1.91398 1.85777 1.89542 1.84715 2.11254 2.08428 2.08634 2.10305 2.10571 2.07434 2.09572 2.07180 2.11565 2.12438 1.91725 2.24132 2.09008 2.07693 2.11615 2.10187 2.11147 2.06985 2.17962 2.01433 2.08924 1.94412 1.94357 1.83576 1.91183 1.91339 1.91375 0.00049 3.12043 -0.00665 3.13733 1.07878 -1.06110 -3.13283 -0.01342 3.13918 0.01233 -3.13358 3.14125 -0.00466 -2.95043 0.18363 0.20474 -2.94439 0.00946 -3.11579 3.13290 -0.00558 -0.00609 3.13861 0.23454 2.33015 -1.83878 -2.91119 -0.81559 1.29867 -0.00229 3.12023 -3.13986 -0.01734 2.92096 -1.29723 0.83304 -0.22512 1.83988 -2.31304 0.36122 -1.68875 2.52465 -1.70799 2.52522 0.45544 2.48208 0.43211 -1.63767 -0.36879 1.67965 -2.52560 -2.47530 -0.42686 1.65108 1.70948 -2.52526 -0.44732 -2.22975 1.94474 -0.09189 0.93208 -1.17661 3.06995 2.96290 -0.20220 -1.16670 1.95138 0.81504 -2.35006 -3.13651 0.01916 0.01263 -3.11488 3.14109 -0.00445 -0.00793 3.12971 -0.00784 -3.14115 3.11992 -0.01338 -0.00152 -3.14054 -3.13906 0.00511 -3.14078 -0.00167 -0.00766 3.13145 -3.13750 0.00635 0.00157 -3.13777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000023 0.006108 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.268144e-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 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 20 20 20 16 33 19 20 16 5 7 13 11 7 9 11 8 10 21 22 10 23 24 25 26 12 16 27 28 14 15 17 29 18 30 19 31 19 32 34 35 36 1.4062 0.9958 1.4043 1.4638 1.2486 1.4086 1.3875 1.4301 1.3728 1.395 1.5113 1.427 1.5085 1.5767 1.1092 1.1054 1.5758 1.1032 1.1085 1.1049 1.1041 1.5032 1.5215 1.1095 1.104 1.4132 1.4197 1.4129 1.0929 1.4026 1.0919 1.4154 1.0938 1.4185 1.0941 1.1078 1.1078 1.0998 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 16 19 5 5 7 4 7 7 9 4 4 6 7 7 7 10 10 21 6 6 6 10 10 23 8 8 8 9 9 25 5 5 6 11 11 11 16 16 27 4 4 14 13 13 17 13 13 18 1 1 3 14 14 19 15 15 19 2 2 17 2 2 2 34 34 35 1 2 4 4 4 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 33 20 7 13 13 11 9 11 11 6 8 8 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 6 12 12 16 27 28 27 28 28 14 15 15 17 29 29 18 30 30 3 12 12 19 31 31 19 32 32 17 18 18 34 35 36 35 36 36 108.98 117.4178 110.4554 119.0066 130.5341 105.1591 111.22 105.9252 142.8547 107.703 138.7443 113.5525 100.8525 111.6508 114.129 111.3122 111.485 107.4173 101.9674 112.7239 111.6197 111.823 111.211 107.5281 107.661 108.5317 111.8027 108.665 112.4297 107.6508 110.7515 118.2481 130.9916 114.6935 111.19 109.6694 106.4358 108.5912 105.8374 121.0426 119.4153 119.5406 120.4949 120.6497 118.8504 120.0745 118.7044 121.2207 121.7119 109.8432 128.4315 119.7532 118.9965 121.2486 120.4304 120.9768 118.5927 124.8866 115.4108 119.7024 111.3872 111.3612 105.178 109.5382 109.631 109.6529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 33 33 20 20 19 19 19 7 13 5 5 13 13 5 5 7 7 4 4 9 9 11 11 7 7 7 11 11 11 7 7 9 9 4 4 4 6 6 6 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 6 6 6 11 11 27 27 28 28 4 4 15 15 4 4 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 19 19 20 20 20 5 5 7 7 7 7 13 13 13 13 11 11 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 12 17 18 34 35 36 11 11 6 8 6 8 14 15 14 15 6 12 4 8 4 8 10 23 24 10 23 24 5 12 5 12 10 21 22 10 21 22 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 28 16 27 28 1 3 1 3 1 3 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 2 18 2 18 2 17 2 0.016 178.7921 -0.3742 179.7765 61.7954 -60.8092 -179.5132 -0.7721 179.865 0.7437 -179.453 180.0106 -0.1861 -169.0431 10.5223 11.7422 -168.6923 0.5103 -178.5285 179.5147 -0.3439 -0.403 179.7385 13.4284 133.478 -105.3769 -166.7027 -46.6532 74.492 -0.0764 178.8019 -179.9492 -1.071 167.3515 -74.3374 47.7145 -12.8529 105.4582 -132.4899 20.6474 -96.8017 144.609 -97.9097 144.6412 26.0519 142.1662 24.7171 -93.8722 -21.0921 96.2705 -144.6727 -141.7715 -24.4089 94.6479 98.003 -144.6345 -25.5776 -127.7188 111.4669 -5.2389 53.472 -67.3423 175.9519 169.9324 -11.3968 -66.6709 111.9999 46.8715 -134.4577 -179.7038 1.1143 0.7313 -178.4506 179.9562 -0.2566 -0.4718 179.3155 -0.4404 -179.9712 178.756 -0.7748 -0.0757 -179.9317 -179.8575 0.2865 -179.9539 -0.1106 -0.4339 179.4094 -179.774 0.3683 0.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 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32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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0.81405 0.75326 0.54088 0.94520 0.92208 0.76238 0.09980 0.13384 0.22570 1.17463 0.81389 0.81340 0.21336 0.82808 0.80253 0.82374 0.13133 0.05369 0.13971 1.17426 0.81410 0.74390 0.52545 0.93218 0.91382 0.81637 0.07236 0.10155 0.28041 1.17433 0.81407 0.75034 0.54444 0.92292 0.92907 0.78756 0.02934 0.15299 0.24154 1.17443 0.81401 0.77894 0.29215 0.78109 0.95263 0.81811 -0.05702 -0.07288 0.18936 1.17432 0.81428 0.75148 0.68122 0.82096 0.86126 0.97037 0.14206 0.14247 0.18196 0.51556 0.26629 0.51278 0.24432 0.50825 0.22759 0.51474 0.26352 0.51700 0.25217 0.51778 0.25828 0.50061 0.25099 0.49641 0.23445 0.51714 0.24993 0.50949 0.20855 0.51863 0.23444 0.51278 0.22730 0.47339 0.15595 0.51691 0.25946 0.51710 0.26007 0.51378 0.24032 2.2636 2.5008 -0.2484 3.3822 -94.9622 -110.0738 -116.3738 12.8829 1.0358 3.3594 12.1744 -2.9372 -9.2372 12.8829 1.0358 3.3594 120.8353 -24.3938 -16.1803 -8.2467 -18.5389 -0.4107 -22.9758 -14.1013 -13.3397 -11.8278 -6889.7570 -1735.8724 -278.2620 657.0707 78.4435 88.7912 96.5068 -32.1756 61.6667 -1599.3396 -1355.0589 -329.4286 125.5163 28.7027 78.1431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,10,9,8,14,15,17,18,12,13,19,6,11,7,16,5,4,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:36OOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s7;s6;s8s9;s5s6;s11;s4;s13;s13;s1s3s12;s14;s15;s2s17s18;s2;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.948188 0.000000 2.319992 10.192885 0.000000 5.859033 5.662525 4.815567 0.000000 4.687427 6.430812 4.094643 1.408615 0.000000 4.633537 7.877212 3.202081 2.246898 2.304102 0.000000 5.843493 6.675280 4.399252 1.387534 2.296859 1.395029 0.000000 7.014186 7.091249 5.283041 2.710715 3.800059 2.429720 1.508517 0.000000 5.113129 9.072753 3.361538 3.611714 3.813865 1.511265 2.399208 2.544965 0.000000 6.530174 8.612786 4.578342 3.756831 4.462845 2.398929 2.378492 1.576692 1.575846 0.000000 3.751246 7.710528 2.960037 2.209083 1.372777 1.426966 2.252718 3.646813 2.785339 3.815471 0.000000 2.396834 8.877565 2.497134 3.635422 2.469260 2.666392 3.734485 5.057060 3.624452 4.951464 1.503152 0.000000 7.083831 4.233359 6.136066 1.430105 2.446031 3.653825 2.559233 3.452256 4.934750 4.794993 3.562474 4.889694 0.000000 8.322480 3.766004 7.161744 2.475195 3.740159 4.404888 3.073293 3.347838 5.418011 4.888271 4.675149 6.097384 1.413170 0.000000 7.266017 3.687873 6.666741 2.460742 2.819550 4.653610 3.791440 4.834973 6.063240 6.095351 4.161395 5.219614 1.419741 2.447677 0.000000 1.406202 9.957457 1.248627 4.646959 3.632405 3.279159 4.497813 5.625934 3.793398 5.157239 2.546613 1.521482 5.943590 7.104880 6.310394 0.000000 9.532752 2.499834 8.459586 3.767008 4.894172 5.801737 4.481308 4.671981 6.826945 6.226723 5.966186 7.330552 2.453534 1.412906 2.830255 8.367999 0.000000 8.614114 2.386142 8.034349 3.745615 4.219184 5.981836 4.991171 5.823030 7.339658 7.205277 5.560384 6.605776 2.445129 2.819420 1.402575 7.693327 2.450505 0.000000 9.664094 1.404319 8.846067 4.262505 5.087743 6.473239 5.278146 5.764586 7.676988 7.269939 6.337790 7.550556 2.832487 2.446332 2.448381 8.627256 1.415397 1.418461 0.000000 12.099079 1.463811 11.171730 6.543723 7.495168 8.664145 7.363258 7.501987 9.715475 9.054212 8.695435 9.962775 5.137247 4.303312 4.897844 11.027141 2.891234 3.725550 2.451125 0.000000 7.710842 7.080972 6.132601 3.187080 4.319925 3.086689 2.177310 1.109214 3.129057 2.233289 4.241382 5.629537 3.731465 3.370066 5.143145 6.360585 4.605435 6.017903 5.804804 7.365480 0.000000 7.696769 6.700139 5.855802 3.103821 4.328328 3.276449 2.204699 1.105351 3.435396 2.232575 4.375107 5.815516 3.498730 3.137314 4.843689 6.298104 4.303546 5.663489 5.448208 7.004555 1.784980 0.000000 4.637058 9.854074 2.667674 4.344935 4.339150 2.188358 3.242300 3.434516 1.103161 2.234442 3.166841 3.664704 5.699097 6.279290 6.725161 3.377574 7.676638 8.035774 8.460392 10.546306 4.143357 4.157060 0.000000 5.385380 9.616815 3.957295 4.206366 4.337383 2.178822 3.056590 3.128221 1.108533 2.230737 3.267376 3.907458 5.510448 5.945172 6.645074 4.201723 7.346102 7.912883 8.226785 10.228720 3.363027 4.142659 1.783932 0.000000 6.640180 8.860669 4.481796 4.190304 4.866834 2.941077 2.924491 2.194140 2.195146 1.104936 4.242889 5.316716 5.164128 5.269775 6.393757 5.271336 6.546849 7.474415 7.548304 9.299665 3.060200 2.374737 2.380267 3.059350 0.000000 7.331846 9.293846 5.414487 4.678131 5.425475 3.320829 3.298309 2.235684 2.242810 1.104147 4.745337 5.808921 5.638360 5.551701 6.992533 6.004289 6.837014 8.043561 7.985283 9.609001 2.434563 2.823327 2.838056 2.440958 1.783220 0.000000 2.667551 9.470058 3.112697 4.228599 3.157606 3.072210 4.207835 5.426837 3.791805 5.238812 2.167022 1.109462 5.488496 6.617121 5.882261 2.121565 7.867187 7.247035 8.143285 10.517875 5.828936 6.317433 3.900807 3.751203 5.763771 5.943457 0.000000 2.545237 8.637297 3.241208 3.900937 2.532239 3.517806 4.350793 5.784967 4.647783 5.875710 2.143677 1.103979 4.942412 6.267863 4.964104 2.145854 7.372617 6.288807 7.383743 9.828471 6.344570 6.459981 4.717585 4.959054 6.207713 6.779915 1.765845 0.000000 8.479093 4.655713 7.120769 2.722819 4.109359 4.178556 2.796259 2.601886 4.927490 4.177132 4.770147 6.254281 2.183130 1.092870 3.444109 7.184861 2.163520 3.912060 3.429549 4.947806 2.455205 2.366148 5.845241 5.400971 4.620035 4.699527 6.694271 6.604596 0.000000 6.493807 4.564209 6.167067 2.662195 2.438447 4.593405 4.035639 5.296872 6.080737 6.367939 3.791654 4.595497 2.167294 3.429041 1.091941 5.677794 3.922015 2.178817 3.445583 5.866561 5.704710 5.429383 6.628362 6.659407 6.644316 7.328448 5.303951 4.161260 4.337640 0.000000 10.472356 2.794469 9.279918 4.638797 5.858279 6.510883 5.139862 5.033028 7.378608 6.591203 6.839937 8.251284 3.435870 2.165910 3.923926 9.261820 1.093841 3.451034 2.192287 2.592907 4.824165 4.554600 8.261040 7.858163 6.905473 7.065420 8.747079 8.365768 2.470522 5.015549 0.000000 8.988285 2.563206 8.620162 4.635939 4.871444 6.827250 5.943305 6.862373 8.238681 8.198960 6.239443 7.120658 3.444030 3.913291 2.178014 8.196332 3.432747 1.094053 2.166650 4.023620 7.085695 6.711805 8.880678 8.814451 8.438787 9.070187 7.777069 6.649315 5.005814 2.531674 4.346272 0.000000 0.995845 11.689899 2.389469 6.571995 5.480734 5.213124 6.448200 7.512145 5.497579 6.872383 4.497051 3.267537 7.813811 9.018206 8.030978 1.969775 10.242796 9.374140 10.404080 12.823621 8.271491 8.144267 4.842222 5.813065 6.856717 7.644403 3.556210 3.487504 9.131619 7.276674 11.162458 9.752862 0.000000 12.229911 2.133730 11.306736 6.551174 7.555669 8.598324 7.287101 7.341883 9.588308 8.914842 8.702940 9.995517 5.197554 4.233316 5.135368 11.134717 2.882536 4.098742 2.779401 1.107843 7.045036 6.933158 10.493277 9.995283 9.272562 9.374413 10.447744 9.921437 4.740981 6.140617 2.387480 4.523578 12.989233 0.000000 12.142489 2.133414 11.028013 6.535038 7.593829 8.559273 7.218034 7.199861 9.512541 8.712339 8.720949 10.052147 5.183116 4.222713 5.124095 11.007227 2.873464 4.091555 2.772014 1.107849 7.128782 6.563286 10.302272 10.094760 8.855505 9.247726 10.664199 9.998369 4.738592 6.130708 2.386633 4.519599 12.806969 1.809852 0.000000 12.971982 2.048274 12.123343 7.539096 8.414903 9.695424 8.415292 8.592660 10.781500 10.140995 9.656641 10.875377 6.116862 5.370075 5.719902 11.946691 3.963885 4.434188 3.328579 1.099841 8.463943 8.084420 11.598377 11.300219 10.366754 10.706201 11.441424 10.671338 6.044496 6.612445 3.686695 4.491859 13.701911 1.804347 1.804595 0.000000 0.7268432 0.1490488 0.1268636 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9843 LenP2D= 31612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.24D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -914.798192863080 -914.801055916974 -0.002863053893 -915.060001793080 -0.258945876107 -914.957867323481 0.102134469599 -915.151957172324 -0.194089848842 -915.163073405220 -0.011116232896 -915.164077439491 -0.001004034271 -915.164265562322 -0.000188122831 -915.164276281158 -0.000010718836 -915.164375150227 -0.000098869069 -915.164374848873 0.000000301354 -915.164375526161 -0.000000677288 -915.164375609357 -0.000000083195 -915.164375646288 -0.000000036931 -915.164375650247 -0.000000003959 -915.164375650305 -0.000000000058 -915.164375650357 -0.000000000053 -915.164375650348 0.000000000010 -915.164375650 18 9.115968057052e+02 -5.073350155143e+03 1.777855000427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.90571314e-01 9.83890907e-01 -9.77183273e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000634005 -0.031102855 -0.001267991 0.010631971 -0.006854086 -0.001572820 -0.022237787 0.061777066 -0.023737807 0.006230611 0.018603432 -0.005386244 -0.013589412 -0.027780999 0.007831560 0.021067245 -0.001339133 -0.002585374 -0.017780919 -0.009310819 0.006145444 0.010200777 0.005510650 -0.003606548 -0.014833030 0.004803875 -0.003683247 -0.001750701 0.006665591 -0.002337037 0.021587112 0.007124609 -0.002734016 0.003974788 -0.013744561 0.019602264 -0.014425137 -0.001117898 0.000803864 -0.006637860 0.004804522 -0.000093602 -0.013675945 -0.004486371 0.000235125 0.010877262 -0.046110551 0.019293147 0.004564318 0.003136600 0.000000688 0.000870466 0.001785610 0.000899013 -0.002663260 -0.012294768 -0.002385325 0.005466694 -0.013151870 -0.002673967 0.001689388 0.002284181 0.000220943 0.002066404 0.001294622 -0.000700576 0.001611366 0.001718817 0.002898901 -0.001703589 0.000952107 0.001062066 -0.000047454 0.000716605 -0.001354730 0.000263433 0.002561506 0.000355402 -0.001029483 0.000103170 -0.005278072 -0.003115699 0.011394938 -0.005101814 -0.001315134 0.001468491 0.000730791 -0.000968984 0.002663804 0.000633587 0.003906146 0.003955582 0.000833497 0.002118729 -0.001573098 -0.000503707 -0.000288271 0.004736081 -0.000150320 0.002158751 0.006254720 0.006484939 0.001860122 0.008361458 -0.003868410 0.005551086 0.006188973 0.000990377 0.061777066 0.011372146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.178992676922 -915.179060362109 -0.000067685187 -915.179059644626 0.000000717483 -915.179177541855 -0.000117897229 -915.179175952817 0.000001589038 -915.179178038481 -0.000002085663 -915.179178024183 0.000000014297 -915.179178044247 -0.000000020063 -915.179178046456 -0.000000002209 -915.179178046521 -0.000000000065 -915.179178046577 -0.000000000057 -915.179178046503 0.000000000074 -915.179178047 12 9.108561717822e+02 -5.043273834437e+03 1.763245959806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811328 -18.793262 -18.769869 -14.074584 -14.010210 -10.041823 -9.964406 -9.952628 -9.949217 -9.930012 -9.927557 -9.923487 -9.915138 -9.914023 -9.911745 -9.905131 -9.904778 -9.901696 -9.897195 -9.893406 -1.018036 -0.968709 -0.954810 -0.938196 -0.799318 -0.767722 -0.758708 -0.706835 -0.685744 -0.680201 -0.659321 -0.643538 -0.624804 -0.576124 -0.564568 -0.543212 -0.533547 -0.505002 -0.500868 -0.481414 -0.469647 -0.443525 -0.430849 -0.427021 -0.420194 -0.414092 -0.409201 -0.403238 -0.390605 -0.386388 -0.383785 -0.369819 -0.365315 -0.360659 -0.350777 -0.344891 -0.337945 -0.335114 -0.325487 -0.319699 -0.313348 -0.306689 -0.300184 -0.281804 -0.281578 -0.277569 -0.237058 -0.232479 -0.229479 -0.227652 -0.198685 -0.178116 -0.052484 -0.046816 -0.041277 0.006070 0.031180 0.039226 0.042619 0.075942 0.078996 0.086856 0.088698 0.100612 0.105795 0.116730 0.123693 0.131263 0.140328 0.142244 0.149689 0.154093 0.159532 0.166290 0.169018 0.171284 0.174865 0.177889 0.180242 0.190073 0.193281 0.200403 0.209073 0.215768 0.222816 0.224710 0.230240 0.233999 0.240274 0.252039 0.263852 0.269974 0.277446 0.286438 0.290372 0.291714 0.294716 0.298458 0.307517 0.322714 0.328761 0.332187 0.342701 0.349194 0.355147 0.361997 0.365035 0.369282 0.370697 0.379107 0.386547 0.390537 0.392433 0.406422 0.407215 0.420351 0.424207 0.428473 0.432875 0.435661 0.444740 0.454517 0.475298 0.479045 0.483417 0.485503 0.505624 0.509676 0.530786 0.535264 0.548800 0.557063 0.581395 0.589470 0.596189 0.621047 0.621368 0.624092 0.636286 0.644952 0.657679 0.665594 0.680444 0.692309 0.710025 0.731104 0.738283 0.755560 0.784461 0.788513 0.799612 0.812191 0.849389 0.863262 0.877841 0.885432 0.915717 0.919730 0.938554 0.951216 0.964575 0.977528 0.989405 0.995220 1.015942 1.031000 1.040920 1.047934 1.055153 1.063530 1.079181 1.092285 1.098211 1.125460 1.137619 1.149268 1.153090 1.196875 1.208667 1.231935 1.245466 1.289847 1.325919 1.379562 1.404860 1.428862 1.483537 1.511709 1.556075 1.573518 1.686035 1.793453 22.286492 22.348618 22.450693 22.510779 22.548564 22.564386 22.573190 22.603934 22.624583 22.636475 22.660997 22.681848 22.721357 22.782309 22.797552 31.510919 31.564115 41.449530 41.526649 41.558680 29.116212 29.116499 29.117041 22.045086 22.047383 15.958072 15.956998 15.958338 15.955860 15.953275 15.954128 15.954700 15.957592 15.954221 15.954456 15.954184 15.954590 15.958785 15.957623 15.951963 2.511276 2.538727 1.899376 2.859023 1.659051 1.531272 1.688017 1.610556 1.589839 1.749561 1.662727 1.541243 1.714378 1.826522 1.492320 1.645329 1.564171 1.499904 1.540844 1.343482 1.620438 1.542108 1.335242 1.243399 1.472991 1.155608 1.821882 1.322080 1.516831 1.259039 1.270457 1.390432 1.538260 1.080037 1.614997 1.572772 2.001349 1.293565 1.421709 1.464526 1.512426 1.359521 1.185562 1.558538 2.030552 2.309133 2.290652 1.414424 1.855801 1.591947 1.462797 1.674389 2.264741 1.714626 1.388171 1.938979 1.643572 1.565213 1.876584 1.484706 1.312993 1.280975 1.213690 1.320496 1.755419 1.508816 1.472087 1.814361 1.452204 1.471213 1.467160 1.767625 1.584013 1.192411 1.530113 1.465082 1.873845 1.642413 1.606516 1.554726 1.439734 1.675724 1.149371 1.469071 1.352899 1.505597 1.160859 1.440011 1.515509 1.416170 1.773696 1.697992 1.441043 1.305595 1.754647 2.051865 1.427895 1.440313 1.492712 1.506393 1.626832 1.547661 1.694568 1.902319 2.164640 1.474535 1.691527 1.684543 1.610693 1.661658 1.740566 1.907156 1.626901 1.864859 1.728625 1.966823 1.691467 1.956230 2.079926 1.956804 2.523763 1.869846 2.589378 2.479088 2.040504 2.151668 1.903005 2.303525 2.227475 2.765841 2.196716 1.960443 2.352695 2.308249 2.233774 2.498669 3.090595 2.589476 2.434054 2.433449 2.201124 2.267519 2.366786 2.497373 2.179340 2.472454 2.485497 2.399603 2.592430 2.630508 2.488216 2.576822 2.537054 2.839818 3.043680 2.779482 2.862918 2.765870 2.931838 3.021054 2.792785 2.932761 2.909147 2.924849 2.674851 2.731593 2.538913 2.831419 2.953096 2.628116 2.671112 2.632574 2.779536 2.776583 2.899095 2.870454 2.880991 2.825976 2.740482 2.848642 2.816664 2.745274 2.761218 2.824529 2.869994 3.360338 3.252859 3.710992 3.785117 4.795327 5.184779 5.374653 57.409406 57.411423 57.403695 57.390727 57.408563 57.417941 57.407675 57.409429 57.396500 57.398681 57.385303 57.374497 57.397708 57.383900 57.397729 80.083313 80.053432 105.854642 105.842719 105.841289 9.108561717822D+02 PT6143.500S 2017-11-20T21:19:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.416989 -0.255488 -0.210157 -0.269392 -0.113671 -0.015639 0.185899 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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 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 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 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 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|36 H 1S|2S 1.13238 0.85936 0.95486 0.89232 1.06232 1.17890 1.19992 0.28783 0.41815 0.42874 1.13233 0.85936 0.94551 0.90180 0.96825 1.14759 1.31300 0.17064 0.34486 0.48037 1.13254 0.85915 0.97748 0.85307 1.22763 1.09011 1.05761 0.42862 0.32586 0.27911 1.15924 0.83092 0.83063 0.75433 0.97521 0.95667 1.12448 0.13183 0.12220 0.38973 1.16003 0.82996 0.90179 0.85569 0.87700 1.01190 0.93627 0.01848 0.21403 0.31264 1.17430 0.81384 0.74479 0.46922 0.89521 0.89920 0.82680 0.01144 -0.06962 0.22004 1.17431 0.81402 0.75647 0.31037 0.89516 0.85520 0.84134 -0.02359 -0.05363 0.20066 1.17427 0.81420 0.72343 0.63943 0.89691 0.84903 0.92420 0.14187 0.11772 0.21448 1.17426 0.81420 0.72207 0.65877 0.90765 0.84314 0.92015 0.17118 0.10762 0.19349 1.17435 0.81422 0.72509 0.64550 0.81347 0.90191 0.91843 0.05494 0.18454 0.22163 1.17432 0.81402 0.75756 0.36880 0.85925 0.89816 0.83092 -0.07222 0.03793 0.20985 1.17417 0.81415 0.72467 0.68884 0.87754 0.94450 0.89609 0.10875 0.20552 0.15576 1.17433 0.81411 0.76242 0.31405 0.80609 0.95033 0.83693 -0.06689 -0.20144 0.20261 1.17433 0.81402 0.74744 0.56091 0.91294 0.93286 0.78501 0.03475 0.14019 0.25563 1.17435 0.81406 0.75194 0.55316 0.93905 0.92397 0.76004 0.08653 0.14341 0.23156 1.17473 0.81394 0.81185 0.24210 0.81942 0.75914 0.82899 0.11878 0.09960 0.13277 1.17431 0.81410 0.74412 0.54119 0.92392 0.91185 0.80345 0.07114 0.08838 0.28756 1.17435 0.81409 0.74919 0.55529 0.91459 0.93296 0.77921 0.02899 0.14067 0.24933 1.17446 0.81404 0.77582 0.31597 0.76993 0.94774 0.81340 -0.05456 -0.08386 0.20205 1.17435 0.81432 0.74813 0.68702 0.83197 0.83995 0.96346 0.15126 0.14008 0.18694 0.51134 0.26243 0.51240 0.24805 0.51042 0.23248 0.51313 0.27038 0.51455 0.25209 0.51542 0.26510 0.50257 0.23219 0.50188 0.21824 0.51804 0.23543 0.50950 0.19872 0.51556 0.24497 0.51125 0.23626 0.47324 0.15018 0.51175 0.26835 0.51172 0.26820 0.51297 0.24107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.414774 -0.263709 -0.231170 -0.275239 -0.117792 0.014775 0.229679 -0.495540 -0.512530 -0.454077 0.121412 -0.589978 0.407470 -0.358073 -0.378069 0.198679 -0.360021 -0.338673 0.325005 -0.537487 0.226230 0.239551 0.257096 0.216489 0.233353 0.219483 0.265239 0.279880 0.246532 0.291785 0.239473 0.252487 0.376572 0.219901 0.220075 0.245965 0.00000 4.78120696e-01 1.19600828e+00 1.83102003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2153 3.0399 0.4654 3.3068 -90.5271 -108.7030 -120.9774 11.6310 -2.8591 2.1838 16.2087 -1.9672 -14.2416 11.6310 -2.8591 2.1838 52.4887 -18.2450 -3.4218 -9.7854 6.5951 -6.2377 -6.9848 -8.9944 -9.3970 -15.1342 -6573.1247 -1779.7050 -273.1610 602.2939 -4.2012 39.9422 84.4168 -113.8048 61.4093 -1678.8344 -1485.4977 -348.1408 130.2761 16.0649 46.2063 0 -915.179178 2.961E-9 4.932E-5 12.0508,-1.4625366,-10.5882634,8.6473742,-2.1256503,1.623596 C01 [X(C15H16N2O3)] 0.4781207 1.1960083 0.183102 @ 0.000062688 0.000115458 -0.000037300 -0.000022319 0.000035588 -0.000010346 0.000031248 -0.000007923 0.000079049 0.000053731 0.000265964 -0.000073300 -0.000090486 -0.000170550 0.000034087 -0.000096733 -0.000080368 -0.000064349 0.000082026 -0.000036634 -0.000007557 -0.000020900 -0.000030980 0.000071441 0.000052657 -0.000003716 0.000005241 0.000008656 -0.000012161 -0.000025339 0.000043428 0.000128957 0.000077681 -0.000087418 0.000047093 -0.000111220 -0.000017860 -0.000031464 0.000010611 0.000000784 -0.000008670 0.000013302 -0.000002672 -0.000008585 -0.000032263 -0.000078638 -0.000117735 -0.000029424 0.000012030 -0.000025142 -0.000010674 -0.000007959 -0.000040778 0.000002257 0.000011841 0.000012257 0.000017461 -0.000014233 -0.000004768 0.000006992 0.000016531 0.000005109 0.000015787 -0.000002251 0.000004101 0.000003281 -0.000006831 0.000005288 0.000003417 -0.000002098 -0.000007072 0.000013717 0.000001763 0.000019558 0.000004322 0.000003346 -0.000008581 -0.000004021 0.000016147 -0.000007013 0.000030140 -0.000004078 -0.000008038 0.000006795 -0.000000827 0.000000593 -0.000004401 0.000012556 0.000007477 -0.000000414 0.000011011 -0.000007300 -0.000001252 -0.000004578 0.000010136 -0.000004798 0.000021195 -0.000007428 0.000023237 0.000008763 -0.000012010 -0.000006689 0.000000971 -0.000021443 0.000008653 0.000008509 0.000000780 -0.000004125 256.1720999999999 AuxInfo=1/0/N:20,10,9,8,14,15,17,18,12,13,19,6,11,7,16,5,4,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:36OOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s7;s6;s8s9;s5s6;s11;s4;s13;s13;s1s3s12;s14;s15;s2s17s18;s2;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000210675 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:20,10,9,8,14,15,17,18,12,13,19,6,11,7,16,5,4,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:36OOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s7;s6;s8s9;s5s6;s11;s4;s13;s13;s1s3s12;s14;s15;s2s17s18;s2;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11456.inp" -scrdir="/scratch/" chk=000210675-Freq.chk nprocshared=4 mem=3GB #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 000210675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000057 0.116971 0.028746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.180991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.9924980587 232 544 232 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,10,9,8,14,15,17,18,12,13,19,6,11,7,16,5,4,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:36OOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s7;s6;s8s9;s5s6;s11;s4;s13;s13;s1s3s12;s14;s15;s2s17s18;s2;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.948189 0.000000 2.319993 10.192885 0.000000 5.859033 5.662525 4.815567 0.000000 4.687427 6.430812 4.094643 1.408615 0.000000 4.633538 7.877212 3.202081 2.246898 2.304102 0.000000 5.843494 6.675279 4.399252 1.387534 2.296859 1.395029 0.000000 7.014186 7.091249 5.283041 2.710715 3.800059 2.429719 1.508517 0.000000 5.113130 9.072753 3.361538 3.611714 3.813866 1.511266 2.399208 2.544964 0.000000 6.530174 8.612786 4.578342 3.756831 4.462845 2.398929 2.378492 1.576693 1.575845 0.000000 3.751246 7.710528 2.960037 2.209082 1.372777 1.426966 2.252718 3.646813 2.785339 3.815471 0.000000 2.396834 8.877565 2.497134 3.635422 2.469260 2.666392 3.734485 5.057059 3.624453 4.951464 1.503152 0.000000 7.083831 4.233359 6.136066 1.430105 2.446031 3.653824 2.559232 3.452256 4.934750 4.794994 3.562474 4.889694 0.000000 8.322480 3.766004 7.161744 2.475195 3.740159 4.404887 3.073292 3.347838 5.418010 4.888272 4.675149 6.097384 1.413170 0.000000 7.266017 3.687873 6.666740 2.460742 2.819550 4.653609 3.791439 4.834973 6.063240 6.095352 4.161395 5.219614 1.419741 2.447677 0.000000 1.406202 9.957458 1.248627 4.646959 3.632406 3.279159 4.497813 5.625934 3.793399 5.157240 2.546613 1.521482 5.943590 7.104881 6.310395 0.000000 9.532751 2.499835 8.459585 3.767008 4.894172 5.801736 4.481307 4.671980 6.826944 6.226723 5.966185 7.330552 2.453533 1.412906 2.830255 8.367998 0.000000 8.614115 2.386142 8.034349 3.745616 4.219184 5.981836 4.991171 5.823030 7.339658 7.205277 5.560384 6.605777 2.445130 2.819420 1.402575 7.693328 2.450505 0.000000 9.664094 1.404319 8.846066 4.262504 5.087743 6.473238 5.278145 5.764585 7.676987 7.269939 6.337789 7.550556 2.832487 2.446332 2.448381 8.627256 1.415397 1.418460 0.000000 12.099079 1.463811 11.171730 6.543724 7.495169 8.664144 7.363258 7.501987 9.715475 9.054212 8.695435 9.962775 5.137248 4.303312 4.897844 11.027141 2.891235 3.725550 2.451126 0.000000 7.710843 7.080972 6.132601 3.187081 4.319925 3.086690 2.177310 1.109214 3.129057 2.233290 4.241383 5.629538 3.731465 3.370065 5.143144 6.360586 4.605435 6.017903 5.804804 7.365480 0.000000 7.696770 6.700139 5.855802 3.103821 4.328328 3.276449 2.204700 1.105352 3.435396 2.232575 4.375107 5.815516 3.498730 3.137313 4.843688 6.298105 4.303546 5.663489 5.448207 7.004555 1.784980 0.000000 4.637059 9.854075 2.667674 4.344936 4.339151 2.188359 3.242301 3.434516 1.103161 2.234442 3.166842 3.664705 5.699098 6.279291 6.725162 3.377575 7.676638 8.035776 8.460393 10.546307 4.143358 4.157061 0.000000 5.385380 9.616815 3.957295 4.206365 4.337384 2.178822 3.056590 3.128221 1.108534 2.230737 3.267377 3.907458 5.510448 5.945171 6.645074 4.201724 7.346101 7.912883 8.226784 10.228720 3.363027 4.142660 1.783932 0.000000 6.640180 8.860669 4.481795 4.190304 4.866835 2.941077 2.924492 2.194140 2.195146 1.104935 4.242889 5.316716 5.164128 5.269775 6.393757 5.271337 6.546849 7.474416 7.548304 9.299665 3.060200 2.374738 2.380267 3.059349 0.000000 7.331847 9.293846 5.414487 4.678131 5.425476 3.320830 3.298310 2.235684 2.242810 1.104147 4.745338 5.808921 5.638360 5.551701 6.992533 6.004290 6.837014 8.043561 7.985282 9.609001 2.434563 2.823327 2.838057 2.440958 1.783220 0.000000 2.667552 9.470058 3.112697 4.228599 3.157606 3.072210 4.207835 5.426837 3.791806 5.238812 2.167021 1.109462 5.488496 6.617121 5.882261 2.121565 7.867186 7.247035 8.143285 10.517875 5.828936 6.317433 3.900808 3.751204 5.763772 5.943458 0.000000 2.545238 8.637297 3.241208 3.900936 2.532238 3.517805 4.350792 5.784966 4.647783 5.875709 2.143676 1.103979 4.942412 6.267863 4.964104 2.145854 7.372616 6.288807 7.383742 9.828471 6.344570 6.459981 4.717586 4.959054 6.207713 6.779915 1.765844 0.000000 8.479093 4.655714 7.120768 2.722819 4.109360 4.178556 2.796258 2.601886 4.927489 4.177132 4.770148 6.254281 2.183131 1.092870 3.444109 7.184862 2.163520 3.912060 3.429549 4.947807 2.455205 2.366147 5.845242 5.400971 4.620034 4.699526 6.694272 6.604596 0.000000 6.493807 4.564208 6.167067 2.662195 2.438447 4.593404 4.035638 5.296872 6.080737 6.367939 3.791654 4.595497 2.167294 3.429040 1.091940 5.677795 3.922014 2.178817 3.445582 5.866561 5.704709 5.429383 6.628363 6.659407 6.644316 7.328448 5.303951 4.161260 4.337640 0.000000 10.472356 2.794469 9.279918 4.638797 5.858279 6.510882 5.139862 5.033028 7.378608 6.591203 6.839936 8.251284 3.435870 2.165910 3.923925 9.261820 1.093841 3.451034 2.192287 2.592907 4.824165 4.554600 8.261040 7.858163 6.905473 7.065420 8.747078 8.365767 2.470522 5.015549 0.000000 8.988285 2.563206 8.620163 4.635939 4.871445 6.827250 5.943305 6.862373 8.238681 8.198960 6.239443 7.120658 3.444031 3.913291 2.178015 8.196333 3.432747 1.094053 2.166650 4.023620 7.085695 6.711805 8.880679 8.814451 8.438788 9.070187 7.777069 6.649315 5.005815 2.531674 4.346272 0.000000 0.995845 11.689900 2.389469 6.571995 5.480734 5.213124 6.448201 7.512145 5.497580 6.872383 4.497052 3.267537 7.813811 9.018206 8.030979 1.969774 10.242795 9.374141 10.404080 12.823621 8.271492 8.144267 4.842222 5.813065 6.856717 7.644403 3.556210 3.487504 9.131619 7.276675 11.162458 9.752863 0.000000 12.229911 2.133730 11.306736 6.551174 7.555669 8.598324 7.287101 7.341883 9.588307 8.914843 8.702940 9.995517 5.197554 4.233316 5.135368 11.134717 2.882537 4.098742 2.779402 1.107844 7.045036 6.933158 10.493278 9.995283 9.272562 9.374413 10.447744 9.921437 4.740981 6.140616 2.387480 4.523578 12.989234 0.000000 12.142490 2.133414 11.028013 6.535039 7.593829 8.559273 7.218034 7.199862 9.512541 8.712340 8.720949 10.052147 5.183117 4.222714 5.124095 11.007228 2.873465 4.091555 2.772014 1.107848 7.128782 6.563286 10.302273 10.094760 8.855506 9.247726 10.664199 9.998369 4.738592 6.130708 2.386633 4.519599 12.806969 1.809852 0.000000 12.971982 2.048274 12.123342 7.539096 8.414903 9.695424 8.415292 8.592660 10.781499 10.140995 9.656641 10.875377 6.116862 5.370075 5.719901 11.946691 3.963885 4.434187 3.328579 1.099840 8.463942 8.084420 11.598377 11.300218 10.366754 10.706201 11.441423 10.671337 6.044496 6.612445 3.686695 4.491859 13.701911 1.804347 1.804594 0.000000 C15H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,10,9,8,14,15,17,18,12,13,19,6,11,7,16,5,4,1,3,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:36OOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s7;s6;s8s9;s5s6;s11;s4;s13;s13;s1s3s12;s14;s15;s2s17s18;s2;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7268431 0.1490488 0.1268636 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= 11628 NPrTT= 59808 LenC2= 9843 LenP2D= 31612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.24D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -914.819920219240 -914.779112674828 0.040807544412 -915.047210875803 -0.268098200975 -914.971702589302 0.075508286501 -915.157383394960 -0.185680805659 -915.176639680672 -0.019256285712 -915.178771834869 -0.002132154196 -915.179106544783 -0.000334709915 -915.179124468544 -0.000017923760 -915.179180527155 -0.000056058611 -915.179178942508 0.000001584647 -915.179181104754 -0.000002162246 -915.179181124379 -0.000000019626 -915.179181158485 -0.000000034106 -915.179181167620 -0.000000009135 -915.179181167982 -0.000000000362 -915.179181167991 -0.000000000010 -915.179181168012 -0.000000000021 -915.179181168 18 9.108561809875e+02 -5.043273806392e+03 1.763245946178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605211. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 5.65D+02 1.84D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.59D+02 2.31D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.38D-01 6.75D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.92D-04 2.60D-03. 81 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 6.48D-08 2.28D-05. 12 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 4.79D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.37D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 527 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.598 3.336 185.639 -6.627 4.210 101.834 477.524 3.885 374.494 -19.018 16.012 175.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2572.600S 2017-11-20T21:30:33.000+01:00 -18.81133 -18.79326 -18.76988 -14.07458 -14.01021 -10.04183 -9.96441 -9.95263 -9.94922 -9.93001 -9.92755 -9.92348 -9.91513 -9.91402 -9.91174 -9.90513 -9.90478 -9.90169 -9.89719 -9.89341 -1.01804 -0.96871 -0.95481 -0.93820 -0.79932 -0.76772 -0.75871 -0.70683 -0.68574 -0.68020 -0.65932 -0.64354 -0.62480 -0.57612 -0.56457 -0.54321 -0.53355 -0.50500 -0.50087 -0.48141 -0.46965 -0.44352 -0.43085 -0.42702 -0.42019 -0.41409 -0.40920 -0.40324 -0.39060 -0.38639 -0.38378 -0.36982 -0.36531 -0.36066 -0.35078 -0.34489 -0.33795 -0.33511 -0.32549 -0.31970 -0.31335 -0.30669 -0.30018 -0.28180 -0.28158 -0.27757 -0.23706 -0.23248 -0.22948 -0.22765 -0.19869 -0.17812 -0.05248 -0.04681 -0.04128 0.00607 0.03118 0.03922 0.04262 0.07594 0.07899 0.08686 0.08869 0.10061 0.10579 0.11673 0.12370 0.13127 0.14033 0.14225 0.14969 0.15410 0.15952 0.16629 0.16902 0.17128 0.17486 0.17789 0.18025 0.19008 0.19328 0.20041 0.20907 0.21576 0.22282 0.22472 0.23024 0.23398 0.24027 0.25202 0.26385 0.26997 0.27751 0.28644 0.29038 0.29172 0.29472 0.29846 0.30751 0.32272 0.32877 0.33220 0.34272 0.34920 0.35514 0.36197 0.36504 0.36928 0.37068 0.37910 0.38657 0.39054 0.39244 0.40644 0.40721 0.42036 0.42423 0.42847 0.43287 0.43564 0.44474 0.45452 0.47529 0.47904 0.48340 0.48548 0.50561 0.50970 0.53078 0.53525 0.54880 0.55706 0.58140 0.58945 0.59616 0.62104 0.62136 0.62409 0.63629 0.64494 0.65768 0.66560 0.68046 0.69232 0.71003 0.73112 0.73828 0.75555 0.78446 0.78852 0.79962 0.81217 0.84938 0.86326 0.87784 0.88544 0.91572 0.91974 0.93857 0.95122 0.96458 0.97755 0.98942 0.99523 1.01596 1.03100 1.04092 1.04790 1.05519 1.06353 1.07918 1.09228 1.09820 1.12547 1.13763 1.14928 1.15311 1.19689 1.20867 1.23194 1.24546 1.28986 1.32592 1.37958 1.40486 1.42886 1.48353 1.51173 1.55607 1.57350 1.68599 1.79343 22.28649 22.34862 22.45069 22.51078 22.54856 22.56439 22.57319 22.60393 22.62458 22.63648 22.66100 22.68185 22.72136 22.78231 22.79755 31.51092 31.56412 41.44953 41.52664 41.55868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.414759 -0.263696 -0.231104 -0.275304 -0.117799 0.014561 0.229845 -0.495491 -0.512460 -0.454152 0.121464 -0.589796 0.407519 -0.358053 -0.378148 0.198521 -0.360005 -0.338643 0.324944 -0.537502 0.226209 0.239529 0.257148 0.216499 0.233362 0.219485 0.265182 0.279838 0.246500 0.291828 0.239469 0.252475 0.376582 0.219904 0.220080 0.245970 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 N C C C C C C C C C C C C C C C -0.038177 -0.263696 -0.231104 -0.275304 -0.117799 0.014561 0.229845 -0.029753 -0.038813 -0.001305 0.121464 -0.044777 0.407519 -0.111553 -0.086320 0.198521 -0.120536 -0.086169 0.324944 0.148453 0.00000 -4.67203150e-01 1.18555694e+00 -2.62154305e-01 2.94598122e+02 3.33623946e+00 1.85639215e+02 -6.62668309e+00 4.21037306e+00 1.01834117e+02 -6.7916 -1.1164 -0.0005 -0.0005 0.0008 6.5171 23.6497 30.3638 36.3505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0263 30.3163 36.1181 51.9123 79.4860 96.3785 106.9733 141.5121 157.1690 184.9504 191.1481 223.7592 236.2673 254.3114 275.8548 311.9821 331.4783 378.0625 399.1589 415.3434 467.3407 487.9329 522.4292 546.6602 561.9129 585.1648 604.6543 626.9819 633.3204 646.6587 649.5777 699.0462 724.7122 732.0112 771.8935 797.4254 830.3208 843.0611 844.7656 876.6842 897.5818 901.8310 922.3131 940.6389 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