Gaussian 09 GINC-KIMIK2121 CBGUSER 000164505 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:24,22,23,14,15,10,12,11,13,16,18,17,19,9,7,8,20,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s11;s12;s13;s1s16s18;s2s17s19;s14;s15;s22s23;s6;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24683.inp" -scrdir="/scratch/" chk=000164505.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000164505 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 23 23 24 20 43 21 44 5 26 27 6 28 29 6 7 8 9 25 10 12 11 13 14 15 16 30 17 31 18 32 19 33 22 34 23 35 20 36 21 37 20 38 21 39 24 40 24 41 42 1.3609 0.9727 1.361 0.9726 1.4894 1.0201 1.0177 1.4901 1.0197 1.014 1.6189 1.5596 1.5556 1.4914 1.0999 1.3617 1.3619 1.3636 1.3639 1.395 1.395 1.3948 1.0834 1.3949 1.0832 1.3948 1.0819 1.395 1.0823 1.3949 1.0868 1.3949 1.0858 1.395 1.0868 1.395 1.0867 1.3949 1.0867 1.3949 1.0868 1.3946 1.0861 1.395 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 20 21 5 5 26 6 6 28 3 3 3 6 6 7 4 4 4 5 5 9 5 5 10 5 5 11 6 6 14 7 7 16 8 8 17 7 7 18 8 8 19 9 9 22 9 9 23 10 10 20 11 11 21 12 12 20 13 13 21 1 1 16 2 2 17 14 14 24 15 15 24 22 22 23 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 43 44 26 27 27 28 29 29 6 7 8 7 8 8 5 9 25 9 25 25 10 12 12 11 13 13 14 15 15 16 30 30 17 31 31 18 32 32 19 33 33 22 34 34 23 35 35 20 36 36 21 37 37 20 38 38 21 39 39 16 18 18 17 19 19 24 40 40 24 41 41 23 42 42 108.912 108.9031 109.6383 111.1181 105.3719 109.1465 112.427 106.1569 104.4496 105.2525 110.8966 115.9353 108.9623 111.0685 111.6208 112.6944 102.7322 116.4699 106.7984 105.1455 117.5025 117.5018 124.9958 117.6492 117.6452 124.7056 120.0009 120.0085 119.9906 117.5048 124.6801 117.7727 117.6533 123.7383 118.5936 117.506 125.0346 117.3697 117.6439 125.7166 116.6385 120.006 121.0779 118.9142 119.9975 121.8821 118.1189 120.0023 119.3045 120.6912 119.9986 119.2865 120.7143 119.999 119.7008 120.2963 120.0015 119.7125 120.2859 119.9768 120.0309 119.9923 119.9769 120.0259 119.9971 120.0016 120.0024 119.9958 119.9966 120.0152 119.9881 120.0077 120.0074 119.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 43 43 44 44 26 26 26 27 27 27 28 28 28 29 29 29 3 3 3 7 7 7 8 8 8 3 3 6 6 8 8 3 3 6 6 7 7 4 4 5 5 25 25 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 15 15 6 6 14 14 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 9 9 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 21 21 5 5 5 5 5 5 6 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 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 16 18 17 19 6 7 8 6 7 8 5 9 25 5 9 25 4 9 25 4 9 25 4 9 25 10 12 10 12 10 12 11 13 11 13 11 13 14 15 14 15 14 15 16 30 16 30 18 32 18 32 17 31 17 31 19 33 19 33 22 34 22 34 23 35 23 35 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 24 40 24 40 24 41 24 41 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 17 23 42 23 42 22 42 22 42 -0.0141 179.9608 0.0438 -179.9704 61.4189 -61.1555 178.6491 -54.6556 -177.2301 62.5746 168.1469 -58.5822 54.0507 50.6333 -176.0958 -63.4628 -163.9283 64.698 -52.3794 -48.625 -179.9988 62.9238 77.5165 -53.8573 -170.9347 -90.0731 89.9236 155.0787 -24.9246 30.0087 -149.9946 176.6681 -3.3264 -68.9005 111.105 59.9982 -119.9963 139.1488 -40.875 -89.9782 89.998 28.0069 -152.017 -179.9866 2.4414 0.017 -177.555 179.9939 -3.5516 -0.0097 176.4448 -179.9809 -1.403 0.0132 178.5911 179.9888 0.3693 -0.0052 -179.6248 179.9919 -0.5206 0.0157 179.5032 -179.9854 0.4739 -0.0092 -179.5499 -0.0207 -179.5136 177.7228 -1.7701 -0.0155 179.7019 -178.6686 1.0487 0.0061 179.2833 -176.7252 2.552 -0.0004 -179.9277 179.6541 -0.2732 -0.013 179.8837 -179.5116 0.3851 0.0 -179.9182 179.5579 -0.3603 179.9931 0.0182 -0.5212 179.504 179.9965 0.0106 0.2832 -179.7026 -179.9855 -0.0107 0.7416 -179.2836 -179.9884 -0.0025 -0.0615 179.9244 0.0039 179.9661 -179.8929 0.0693 0.0027 -179.9595 179.9208 -0.0414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 15048 LenP2D= 48006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.31D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00295 0.00496 0.00584 0.00894 0.01448 0.01587 0.01690 0.01789 0.01986 0.02125 0.02144 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02164 0.02166 0.02171 0.02181 0.02203 0.02209 0.02215 0.02241 0.02252 0.02284 0.02351 0.02386 0.02415 0.02482 0.02563 0.02692 0.05060 0.05533 0.06555 0.07041 0.07416 0.09071 0.14672 0.15360 0.15758 0.15877 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16014 0.16036 0.16066 0.16168 0.16285 0.18304 0.18371 0.19909 0.20518 0.21857 0.21995 0.22002 0.22028 0.22204 0.23018 0.23274 0.23954 0.24041 0.24371 0.24928 0.24978 0.26397 0.28717 0.29622 0.31700 0.33038 0.33689 0.34504 0.35027 0.35135 0.35185 0.35191 0.35198 0.35204 0.35251 0.35262 0.35277 0.35433 0.35637 0.35780 0.36041 0.37636 0.40122 0.42157 0.42529 0.42601 0.42645 0.43510 0.43644 0.44048 0.44145 0.44706 0.45195 0.45838 0.46406 0.46419 0.46487 0.46517 0.46544 0.46769 0.47247 0.50697 0.51562 0.52097 0.52724 0.52815 0.52829 0.52894 0.53457 RFO step: Lambda=-8.46794490D-08. 1 2 3 0.00204200 0.00000175 0.00000000 0.00000106 0.00000017 0.00000017 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 R39 R40 R41 R42 R43 R44 R45 R46 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 A68 A69 A70 A71 A72 A73 A74 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.65746 1.86964 2.66452 1.86951 2.80575 1.93408 1.94056 2.78545 1.93652 1.93774 3.05475 2.93548 2.92277 2.88760 2.11392 2.67757 2.68945 2.68385 2.67865 2.68259 2.68228 2.66557 2.06680 2.66603 2.06514 2.66306 2.07125 2.66535 2.06623 2.67207 2.07432 2.66762 2.06621 2.67318 2.07515 2.67576 2.07641 2.66889 2.06744 2.66643 2.06791 2.67069 2.07119 2.67387 2.07124 2.07107 1.93347 1.92818 1.98592 1.98866 1.97543 1.98551 1.98089 1.96770 1.89554 1.85130 1.91500 1.91059 1.94426 1.94428 1.95224 1.92899 1.96346 1.96495 1.80268 1.84598 2.11025 2.11883 2.04994 2.11791 2.10993 2.05504 2.09131 2.12291 2.06897 2.12128 2.08025 2.08165 2.11640 2.07864 2.08773 2.12581 2.10042 2.05693 2.12467 2.06546 2.09262 2.11161 2.08306 2.08814 2.10432 2.07499 2.10387 2.09065 2.09163 2.10088 2.09058 2.09186 2.10074 2.08549 2.11996 2.07773 2.08583 2.11874 2.07860 2.14820 2.04196 2.09302 2.14344 2.04609 2.09361 2.09363 2.09309 2.09641 2.10223 2.08887 2.09207 2.08545 2.09843 2.09927 0.00966 -3.13030 0.00947 3.14086 1.47853 -0.57362 -2.67569 -0.82166 -2.87381 1.30731 -2.99227 -0.78799 1.27105 1.00996 -3.06895 -1.00990 -2.97255 1.12611 -0.85685 -0.95855 3.14011 1.15715 1.19960 -0.98493 -2.96789 -1.64488 1.39630 2.59623 -0.64578 0.43809 -2.80392 3.14063 0.02599 -1.04294 2.12560 1.09596 -2.01869 2.44173 -0.69759 -1.64430 1.49956 0.31204 -2.82728 3.06282 -0.07738 0.01780 -3.12240 -3.06466 0.07119 -0.02015 3.11570 -3.13629 0.03634 -0.02082 -3.13138 3.13828 0.02824 0.02269 -3.08735 3.12575 -0.04530 -0.01804 3.09409 -3.13098 0.00816 0.01285 -3.13119 -0.00562 -3.14101 3.13458 -0.00081 0.00550 -3.14076 3.11590 -0.03036 0.01017 -3.13518 -3.12582 0.01202 -0.00907 3.13899 3.10049 -0.03463 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0.00007 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00006 0.00003 -0.00009 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00012 -0.00006 -0.00010 -0.00004 0.00287 0.00270 0.00255 0.00148 0.00131 0.00115 0.00080 0.00075 0.00074 0.00073 0.00069 0.00068 -0.00089 -0.00075 -0.00085 -0.00081 -0.00068 -0.00077 -0.00071 -0.00058 -0.00068 0.00152 0.00114 0.00141 0.00103 0.00156 0.00118 -0.00113 -0.00173 -0.00127 -0.00187 -0.00119 -0.00178 -0.00047 -0.00052 -0.00056 -0.00061 -0.00045 -0.00050 -0.00030 -0.00043 0.00004 -0.00008 0.00027 0.00028 -0.00011 -0.00010 -0.00044 -0.00025 0.00013 0.00033 0.00048 0.00056 -0.00010 -0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00011 0.00008 0.00006 0.00003 0.00002 0.00006 0.00014 0.00019 -0.00005 -0.00013 -0.00024 -0.00032 0.00010 0.00009 0.00010 0.00009 -0.00001 -0.00003 -0.00009 -0.00011 -0.00002 -0.00003 -0.00005 -0.00005 -0.00008 -0.00004 -0.00005 -0.00001 0.00003 -0.00003 -0.00001 -0.00007 0.00000 -0.00006 0.00007 0.00001 -0.00009 -0.00003 -0.00008 -0.00002 0.00004 0.00009 0.00005 0.00011 0.00001 0.00004 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00019 -0.00011 -0.00008 0.00010 0.00008 0.00006 0.00003 0.00002 -0.00012 -0.00006 -0.00007 0.00003 0.00001 0.00001 -0.00011 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00005 -0.00005 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00035 0.00054 0.00046 -0.00017 -0.00004 -0.00020 0.00006 -0.00002 -0.00010 0.00021 -0.00029 0.00016 -0.00001 -0.00014 -0.00001 -0.00003 0.00010 0.00012 -0.00024 0.00024 -0.00004 0.00013 -0.00017 0.00006 0.00003 -0.00008 0.00005 0.00005 -0.00006 0.00001 -0.00005 0.00016 -0.00011 -0.00002 -0.00003 0.00005 0.00001 0.00008 -0.00009 -0.00003 -0.00002 0.00005 -0.00004 -0.00004 0.00008 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00007 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00016 -0.00010 -0.00009 -0.00004 0.00262 0.00236 0.00223 0.00106 0.00080 0.00067 0.00022 0.00007 0.00011 0.00072 0.00056 0.00061 -0.00103 -0.00082 -0.00099 -0.00091 -0.00070 -0.00087 -0.00076 -0.00054 -0.00072 0.00198 0.00151 0.00182 0.00135 0.00194 0.00146 -0.00178 -0.00246 -0.00197 -0.00265 -0.00179 -0.00247 -0.00063 -0.00070 -0.00077 -0.00084 -0.00060 -0.00067 -0.00032 -0.00044 0.00011 0.00000 0.00027 0.00020 -0.00020 -0.00027 -0.00052 -0.00041 0.00014 0.00025 0.00055 0.00058 -0.00011 -0.00008 -0.00003 -0.00005 0.00003 0.00002 0.00009 0.00006 0.00002 -0.00001 0.00002 0.00005 0.00014 0.00017 -0.00008 -0.00012 -0.00018 -0.00022 0.00014 0.00007 0.00021 0.00014 0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00009 -0.00005 -0.00011 0.00003 -0.00002 0.00008 0.00003 -0.00005 0.00000 0.00001 0.00007 0.00000 0.00004 0.00004 0.00009 0.00002 0.00005 0.00001 0.00004 0.00003 0.00000 0.00003 0.00000 2.65746 1.86963 2.66454 1.86950 2.80556 1.93397 1.94048 2.78556 1.93660 1.93780 3.05478 2.93551 2.92264 2.88755 2.11386 2.67759 2.68946 2.68386 2.67854 2.68258 2.68226 2.66555 2.06680 2.66600 2.06510 2.66302 2.07125 2.66535 2.06625 2.67207 2.07431 2.66762 2.06622 2.67314 2.07514 2.67577 2.07640 2.66889 2.06744 2.66640 2.06791 2.67069 2.07119 2.67386 2.07123 2.07106 1.93346 1.92813 1.98628 1.98920 1.97589 1.98533 1.98085 1.96750 1.89560 1.85128 1.91490 1.91080 1.94397 1.94444 1.95223 1.92886 1.96345 1.96492 1.80278 1.84609 2.11001 2.11907 2.04991 2.11805 2.10976 2.05509 2.09134 2.12283 2.06902 2.12134 2.08019 2.08166 2.11635 2.07880 2.08762 2.12579 2.10039 2.05699 2.12468 2.06554 2.09254 2.11158 2.08304 2.08819 2.10428 2.07494 2.10395 2.09061 2.09164 2.10091 2.09058 2.09185 2.10074 2.08553 2.11998 2.07766 2.08580 2.11875 2.07862 2.14822 2.04195 2.09302 2.14340 2.04611 2.09363 2.09362 2.09311 2.09641 2.10224 2.08886 2.09207 2.08547 2.09842 2.09926 0.00950 -3.13040 0.00938 3.14082 1.48115 -0.57125 -2.67345 -0.82060 -2.87300 1.30798 -2.99205 -0.78793 1.27117 1.01068 -3.06839 -1.00929 -2.97358 1.12529 -0.85785 -0.95946 3.13941 1.15628 1.19884 -0.98547 -2.96861 -1.64290 1.39781 2.59805 -0.64443 0.44003 -2.80246 3.13885 0.02353 -1.04491 2.12296 1.09416 -2.02116 2.44111 -0.69829 -1.64507 1.49872 0.31143 -2.82796 3.06249 -0.07782 0.01792 -3.12240 -3.06439 0.07139 -0.02035 3.11543 -3.13680 0.03593 -0.02069 -3.13114 3.13883 0.02882 0.02259 -3.08743 3.12572 -0.04535 -0.01801 3.09411 -3.13090 0.00822 0.01287 -3.13120 -0.00560 -3.14096 3.13472 -0.00064 0.00542 -3.14088 3.11572 -0.03058 0.01031 -3.13511 -3.12561 0.01217 -0.00905 3.13897 3.10048 -0.03468 0.00892 3.13991 -3.10310 0.02788 0.00129 3.13689 -3.13778 -0.00218 3.13822 -0.00511 -0.00964 3.13022 3.13994 0.00877 0.00308 -3.12809 -3.14044 0.00279 0.00488 -3.13507 -3.13875 -0.00701 -0.00343 3.12830 0.00554 3.13836 -3.12543 0.00739 -0.01061 3.13976 3.13698 0.00416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.009262 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.844400e-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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 23 23 24 20 43 21 44 5 26 27 6 28 29 6 7 8 9 25 10 12 11 13 14 15 16 30 17 31 18 32 19 33 22 34 23 35 20 36 21 37 20 38 21 39 24 40 24 41 42 1.4063 0.9894 1.41 0.9893 1.4847 1.0235 1.0269 1.474 1.0248 1.0254 1.6165 1.5534 1.5467 1.5281 1.1186 1.4169 1.4232 1.4202 1.4175 1.4196 1.4194 1.4106 1.0937 1.4108 1.0928 1.4092 1.0961 1.4104 1.0934 1.414 1.0977 1.4116 1.0934 1.4146 1.0981 1.416 1.0988 1.4123 1.094 1.411 1.0943 1.4133 1.096 1.415 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A68 A69 A70 A71 A72 A73 A74 20 21 5 5 26 6 6 28 3 3 3 6 6 7 4 4 4 5 5 9 5 5 10 5 5 11 6 6 14 7 7 16 8 8 17 7 7 18 8 8 19 9 9 22 9 9 23 10 10 20 11 11 21 12 12 20 13 13 21 1 1 16 2 2 17 14 14 24 15 15 24 22 22 23 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 43 44 26 27 27 28 29 29 6 7 8 7 8 8 5 9 25 9 25 25 10 12 12 11 13 13 14 15 15 16 30 30 17 31 31 18 32 32 19 33 33 22 34 34 23 35 35 20 36 36 21 37 37 20 38 38 21 39 39 16 18 18 17 19 19 24 40 40 24 41 41 23 42 42 110.7798 110.4766 113.7849 113.9417 113.1839 113.7613 113.4968 112.7411 108.6066 106.0718 109.7212 109.4688 111.398 111.3989 111.8551 110.5231 112.4981 112.5834 103.2861 105.7667 120.9084 121.3999 117.4532 121.3476 120.8902 117.745 119.8232 121.6337 118.543 121.5405 119.1894 119.27 121.2608 119.0971 119.6184 121.8002 120.3454 117.8537 121.7348 118.3421 119.8984 120.9865 119.3504 119.6417 120.5688 118.8881 120.5429 119.7856 119.8417 120.3717 119.7813 119.8546 120.3635 119.4896 121.4649 119.0452 119.5093 121.3947 119.0949 123.0828 116.9958 119.9213 122.8102 117.2321 119.9551 119.9562 119.9253 120.1157 120.4491 119.6833 119.8667 119.4877 120.2311 120.2792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 43 43 44 44 26 26 26 27 27 27 28 28 28 29 29 29 3 3 3 7 7 7 8 8 8 3 3 6 6 8 8 3 3 6 6 7 7 4 4 5 5 25 25 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 15 15 6 6 14 14 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 9 9 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 20 20 21 21 5 5 5 5 5 5 6 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 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 16 18 17 19 6 7 8 6 7 8 5 9 25 5 9 25 4 9 25 4 9 25 4 9 25 10 12 10 12 10 12 11 13 11 13 11 13 14 15 14 15 14 15 16 30 16 30 18 32 18 32 17 31 17 31 19 33 19 33 22 34 22 34 23 35 23 35 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 24 40 24 40 24 41 24 41 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 17 23 42 23 42 22 42 22 0.5537 -179.3528 0.5426 179.9579 84.7134 -32.8657 -153.3056 -47.0778 -164.6569 74.9032 -171.4443 -45.1486 72.826 57.8665 -175.8378 -57.8632 -170.3145 64.5211 -49.094 -54.9207 179.915 66.2998 68.7322 -56.4322 -170.0474 -94.2445 80.002 148.7531 -37.0005 25.1007 -160.6528 179.945 1.489 -59.7561 121.788 62.7937 -115.6622 139.901 -39.9689 -94.2115 85.9186 17.8784 -161.9915 175.4864 -4.4338 1.0199 -178.9003 -175.5921 4.0787 -1.1544 178.5164 -179.6959 2.0822 -1.1931 -179.415 179.8102 1.6181 1.3002 -176.8919 179.0925 -2.5955 -1.0336 177.2784 -179.3921 0.4677 0.7364 -179.4038 -0.3221 -179.9665 179.598 -0.0463 0.3151 -179.952 178.5279 -1.7392 0.5825 -179.6325 -179.0961 0.6889 -0.5198 179.851 177.6448 -1.9844 0.5143 179.9063 -177.7928 1.5992 0.0768 179.7336 -179.7807 -0.1239 179.8082 -0.288 -0.5493 179.3545 179.9034 0.5035 0.1719 -179.228 -179.9308 0.1596 0.2789 -179.6307 -179.8368 -0.4041 -0.1991 179.2337 0.3162 179.812 -179.0746 0.4211 -0.6099 179.8946 179.7339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:24,22,23,14,15,10,12,11,13,16,18,17,19,9,7,8,20,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s11;s12;s13;s1s16s18;s2s17s19;s14;s15;s22s23;s6;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.302030 0.000000 6.202550 6.328143 0.000000 6.313206 6.573027 3.780011 0.000000 5.641835 5.641912 1.489440 2.572713 0.000000 6.514690 6.355328 2.458181 1.490070 1.618909 0.000000 4.082204 6.370789 2.423449 3.072532 1.559631 2.694786 0.000000 6.368538 4.086276 2.508251 3.217078 1.555636 2.584102 2.568429 0.000000 7.977826 6.229315 3.044257 2.481816 2.645288 1.491410 4.036143 3.067477 0.000000 3.658331 5.994851 3.191570 4.183714 2.499648 3.893274 1.361730 2.842411 5.108054 0.000000 6.371192 3.658475 3.761308 3.129700 2.499613 3.136869 3.062100 1.363571 3.682841 3.163954 0.000000 3.658676 7.613749 3.190271 3.053402 2.499792 2.962961 1.361914 3.762166 4.433178 2.415855 4.115411 0.000000 7.301638 3.658844 2.726925 4.430476 2.499797 3.536168 3.590756 1.363856 3.592556 3.650445 2.416014 4.846758 0.000000 8.749258 7.173297 3.257215 3.674262 3.468324 2.500147 4.847457 4.067143 1.394962 5.951448 4.920243 5.147285 4.270107 0.000000 8.749282 5.535124 4.112549 2.911600 3.468652 2.500304 4.847740 3.286851 1.395033 5.741452 3.517402 5.381124 3.731577 2.416092 0.000000 2.386474 7.045729 4.396692 5.089345 3.781415 5.018311 2.356752 4.205909 6.346532 1.394846 4.322330 2.789628 5.014323 7.180005 7.006857 0.000000 7.368533 2.386594 4.866313 4.361470 3.781443 4.399985 4.357828 2.360222 4.648599 4.187081 1.394905 5.468535 2.789844 5.842866 4.141829 5.253656 0.000000 2.387080 8.466147 4.395720 4.209693 3.781537 4.336469 2.356911 4.874944 5.817150 2.789731 5.060616 1.394832 5.942186 6.528911 6.714810 2.416012 6.322655 0.000000 8.186557 2.387055 4.119463 5.371845 3.781614 4.693021 4.744336 2.360414 4.577342 4.565967 2.789818 6.038257 1.394982 5.306913 4.325092 5.836404 2.416084 7.048225 0.000000 1.360950 8.216684 4.888717 5.100204 4.280886 5.196964 2.721255 5.053125 6.644822 2.416076 5.146271 2.415979 6.011394 7.426799 7.427016 1.394965 6.231010 1.394914 6.962780 0.000000 8.216521 1.361031 5.009234 5.343570 4.280881 5.045029 5.055457 2.725245 5.030267 4.790761 2.416128 6.298246 2.416103 6.009644 4.507935 5.940782 1.395020 7.211885 1.394873 7.058702 0.000000 10.116979 7.479619 4.426817 4.812180 4.700462 3.781962 6.157411 5.006829 2.416144 7.184570 5.802008 6.529668 4.957925 1.394877 2.789845 8.464154 6.497323 7.915793 5.756006 8.784334 6.476759 0.000000 10.116985 5.926705 5.089123 4.258479 4.700642 3.782037 6.157593 4.396541 2.416125 7.011559 4.671895 6.715520 4.502326 2.789715 1.394902 8.317747 5.023041 8.069791 4.865578 8.784497 5.114069 2.415949 0.000000 10.735574 6.912362 5.219162 5.047157 5.208305 4.281214 6.717225 5.144095 2.789804 7.647714 5.698441 7.206693 5.059539 2.415752 2.416102 8.969735 6.145062 8.596795 5.557593 9.389740 6.080129 1.394570 1.395020 0.000000 6.433281 7.408908 2.581448 2.037803 2.204544 1.099945 2.930902 3.506824 2.071568 4.261287 4.152326 2.774869 4.369633 2.540443 3.314354 5.231663 5.458345 4.112314 5.625441 5.171797 6.082409 3.912547 4.454074 4.690307 0.000000 6.042087 7.322004 1.020059 3.915786 2.068859 2.634446 2.611773 3.394880 3.348728 3.566467 4.541038 2.939808 3.743133 3.346659 4.604023 4.568257 5.744475 4.097695 5.137066 4.785905 5.990281 4.600906 5.582477 5.581034 2.313313 0.000000 7.211818 6.248336 1.017655 4.051067 2.084771 2.597089 3.339958 2.748661 2.636953 4.105032 4.047258 4.076865 2.651006 2.570908 3.669242 5.368169 5.013969 5.346628 3.973325 5.889445 4.984299 3.574328 4.430391 4.391297 2.783025 1.620646 0.000000 6.985794 7.368162 4.477216 1.019671 3.448457 2.063178 3.965889 4.150279 2.683076 5.142954 4.066999 3.710862 5.285640 3.700305 3.071265 5.979589 5.215858 4.803756 6.213109 5.836975 6.183582 4.734663 4.261220 4.964824 2.266656 4.470747 4.634467 0.000000 5.411661 6.983370 3.982736 1.014049 2.733498 2.097980 2.671260 3.535798 3.370360 3.748380 3.369150 2.370660 4.840921 4.472575 3.898401 4.429900 4.662908 3.345741 5.816069 4.265816 5.742929 5.699484 5.261001 6.026645 2.371241 4.009278 4.474643 1.625879 0.000000 4.511838 5.160918 3.310999 4.695270 2.743361 4.277409 2.169525 2.537623 5.267795 1.083373 2.910689 3.411444 3.034925 6.105372 5.747766 2.127809 3.657468 3.872047 3.757234 3.381984 4.024954 7.217225 6.917283 7.574534 4.812584 3.928815 4.084980 5.697984 4.439804 0.000000 5.872196 4.520532 4.175589 2.599279 2.729288 3.083868 2.925149 2.161827 3.891353 3.161897 1.083247 3.698626 3.406619 5.215775 3.784433 4.106324 2.136708 4.532705 3.872669 4.705076 3.387951 6.200371 5.055942 6.133822 4.013243 4.776299 4.586035 3.519742 2.637977 3.231265 0.000000 4.506690 8.142381 3.307129 2.733838 2.749441 2.630567 2.171837 4.171230 4.035666 3.411891 4.582370 1.081853 5.243505 4.618128 5.097239 3.869687 5.975115 2.122129 6.496094 3.377284 6.804666 6.004970 6.380765 6.763960 2.107315 2.844619 4.034146 3.136794 2.162362 4.332843 4.142284 0.000000 7.600841 4.499815 2.370024 4.955794 2.762973 3.802870 3.889465 2.180555 3.749776 4.024198 3.418020 5.077031 1.082278 4.075486 4.135946 5.363963 3.870770 6.193111 2.114504 6.312963 3.372943 4.712262 4.764512 5.024917 4.435230 3.353103 2.104751 5.744940 5.371364 3.457813 4.334397 5.400259 0.000000 8.429955 7.889749 2.998015 4.004699 3.531702 2.725689 4.722509 4.454073 2.166137 5.876922 5.436083 4.864383 4.669793 1.086780 3.408122 7.014650 6.483797 6.190987 5.856198 7.148515 6.664177 2.143051 3.876332 3.393139 2.353432 2.783101 2.415469 4.032957 4.625129 6.134550 5.680812 4.260117 4.310351 0.000000 8.444676 5.001209 4.511296 2.671640 3.545195 2.739458 4.737256 3.105082 2.173722 5.503927 2.906364 5.312523 3.760923 3.412325 1.085776 6.707996 3.421388 6.551924 4.171664 7.163589 4.022883 3.875180 2.133608 3.386996 3.705714 5.072609 4.260871 2.953525 3.592676 5.493653 3.052020 5.159647 4.417144 4.325034 0.000000 2.641032 7.105054 5.197196 6.046272 4.645625 5.977613 3.343326 4.816253 7.241368 2.147268 4.849608 3.876375 5.465834 8.087713 7.814159 1.086826 5.553712 3.405541 6.099376 2.162122 6.138986 9.327733 9.091531 9.778909 6.260860 5.455097 6.136653 6.966119 5.413005 2.431812 4.721248 4.956314 5.831443 7.953376 7.461362 0.000000 7.661235 2.641460 5.844493 4.786197 4.645342 5.115495 5.047236 3.346170 5.401017 4.825579 2.147011 6.039577 3.876461 6.671573 4.755189 5.713404 1.086685 6.770191 3.405616 6.627246 2.162298 7.300049 5.602954 6.836187 6.170596 6.672363 6.030423 5.570701 5.018118 4.375447 2.444986 6.554873 4.957434 7.353564 3.866864 5.942273 0.000000 2.635219 9.478814 5.198711 4.693090 4.649722 4.940576 3.345987 5.837584 6.405128 3.876376 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4.908095 7.657614 5.097865 3.911885 2.174043 9.028089 5.034549 9.003413 5.221412 9.618689 5.184751 3.436853 1.096051 2.178996 5.542442 6.837452 5.385956 4.763401 5.963494 7.415964 5.190664 7.383399 5.559335 5.009002 2.510081 9.728851 5.429168 9.701664 5.732925 4.346018 0.000000 11.962078 7.682237 6.217664 6.165366 6.266979 5.474372 7.768410 6.158496 3.946534 8.784811 6.629908 8.366800 6.107196 3.442762 3.446510 10.136478 7.003457 9.773205 6.506673 10.580206 6.939834 2.181322 2.183352 1.095961 5.868171 6.920808 5.341536 5.929567 7.173576 8.632276 6.973763 7.873240 6.123522 4.346657 4.353002 10.941293 7.618120 10.353857 6.794547 2.515014 2.513373 0.000000 0.989369 9.600420 6.774034 7.010223 6.262299 7.155123 4.730559 6.834303 8.630441 3.941739 6.937091 4.418869 7.637708 9.443765 9.389534 2.542798 7.819566 3.243360 8.454517 1.985865 8.539159 10.811905 10.762268 11.415953 7.093409 6.389956 7.794738 7.845286 6.143488 4.658340 6.603484 5.361632 7.807446 9.128053 9.012348 2.387555 8.145743 3.570348 9.209621 11.500779 11.419781 12.494490 0.000000 9.864840 0.989300 7.057040 6.797312 6.254362 6.917846 6.888215 4.725012 6.836975 6.496391 3.936702 8.220974 4.419338 7.948103 5.982223 7.512463 2.537046 9.056439 3.244531 8.740096 1.985643 8.279167 6.414124 7.583081 7.992007 7.983128 7.196064 7.342693 7.174123 5.578918 4.655655 8.760054 5.377878 8.739809 5.237016 7.503525 2.378636 10.090873 3.575356 9.254368 6.068420 8.119719 9.749148 0.000000 0.3210804 0.1750468 0.1282393 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= 268 268 269 269 270 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14962 LenP2D= 47494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.82D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 268 268 269 269 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1032.22308277325 -1032.34943366924 -0.126350895986 -1032.61238000921 -0.262946339967 -1032.62720550132 -0.014825492112 -1032.65242589929 -0.025220397972 -1032.65455037524 -0.002124475952 -1032.65462753298 -0.000077157740 -1032.65464789186 -0.000020358877 -1032.65445904440 0.000188847459 -1032.65445874088 0.000000303523 -1032.65445962870 -0.000000887825 -1032.65445972101 -0.000000092309 -1032.65445975190 -0.000000030887 -1032.65445975347 -0.000000001575 -1032.65445975368 -0.000000000205 -1032.65445975369 -0.000000000015 -1032.65445975 16 1.029210974470e+03 -6.450664721384e+03 2.366854992791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 2818572288 MDV= 2044477061 LenX= 2044477061 LenY= 2044398220 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23919475e-01 2.75952210e-01 5.34147012e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028217445 0.015428904 0.009301135 -0.017271550 -0.027978779 -0.011219163 0.003502677 -0.005873155 -0.005175779 -0.014414103 -0.008316725 0.007405490 -0.014984398 0.002998733 -0.004410292 0.040874892 0.007418275 0.016966179 -0.093308809 0.003866759 0.001806923 0.030692376 0.080798511 -0.018494242 0.012540737 -0.010492907 0.004669966 0.032615808 -0.024768233 -0.007625698 0.001084559 -0.027213791 0.028093577 0.035019185 0.021293816 0.007280331 -0.022197561 -0.029662128 -0.015972362 -0.001052240 0.006487527 -0.007794667 -0.007660898 -0.009921192 0.009939389 -0.002631606 -0.012049334 -0.005635805 0.005625703 0.002865374 0.012601065 0.010470742 0.018218562 0.006198054 -0.009959094 -0.009880492 -0.013703044 -0.014446660 -0.001082566 -0.001013642 0.005760896 0.014640118 -0.001453598 -0.005359891 0.006608785 -0.008275309 -0.004999540 -0.004705991 0.005316613 -0.014002881 0.000039370 -0.002210707 0.005150225 0.007404749 -0.019467732 0.011298607 0.006277378 -0.002548662 -0.013493593 -0.004672256 -0.003521761 -0.010475699 0.003207969 0.008123457 0.013463624 -0.006935753 -0.002391280 -0.008633716 -0.001559021 -0.000185611 0.001733790 0.007155917 0.001395930 -0.007853976 0.004041494 0.000473777 0.004858134 0.007466096 -0.002843496 0.005607114 0.004632681 -0.001451395 0.008050333 -0.000889933 0.002045980 0.006001091 -0.006151026 -0.001606874 0.000146794 -0.005567307 0.007232562 0.006125538 0.002730669 0.001778144 -0.003439409 -0.005376064 -0.001995783 -0.002883231 0.004142826 -0.004522183 -0.003916694 -0.004051861 0.003647727 -0.006859562 0.000401784 -0.000971642 0.010694079 -0.011563128 -0.002632546 0.000310765 -0.009414659 0.012846977 0.093308809 0.015938620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.69901432417 -1032.69905461449 -0.000040290317 -1032.69905388429 0.000000730203 -1032.69905501480 -0.000001130510 -1032.69905504219 -0.000000027394 -1032.69905505784 -0.000000015653 -1032.69905505813 -0.000000000291 -1032.69905505824 -0.000000000108 -1032.69905505825 -0.000000000007 -1032.69905506 9 1.027456846277e+03 -6.381043558536e+03 2.333264133425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 2818572288 MDV= 2044477061 LenX= 2044477061 LenY= 2044398220 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795961 -18.783703 -13.974639 -13.970580 -9.971192 -9.956549 -9.949321 -9.934158 -9.912769 -9.911354 -9.911171 -9.909820 -9.907370 -9.906142 -9.904351 -9.903473 -9.903041 -9.901351 -9.898082 -9.895993 -9.894858 -9.890397 -9.890306 -9.888405 -0.973252 -0.959945 -0.828637 -0.795798 -0.774982 -0.767458 -0.760416 -0.689933 -0.682871 -0.682349 -0.670045 -0.664994 -0.662928 -0.616383 -0.581759 -0.559646 -0.551992 -0.543124 -0.541330 -0.522775 -0.503956 -0.496892 -0.480379 -0.462181 -0.457218 -0.439197 -0.438060 -0.422800 -0.411940 -0.408286 -0.400550 -0.395456 -0.388340 -0.381479 -0.377788 -0.370076 -0.366937 -0.364492 -0.359634 -0.358571 -0.349858 -0.344460 -0.339761 -0.323133 -0.314738 -0.310812 -0.303648 -0.296602 -0.295141 -0.291393 -0.286586 -0.280597 -0.270276 -0.232611 -0.222935 -0.220323 -0.216028 -0.199571 -0.185745 -0.183671 -0.172797 -0.045650 -0.038920 -0.035544 -0.029593 -0.024148 -0.014961 0.029577 0.039191 0.070179 0.081328 0.088008 0.089311 0.093116 0.102744 0.104207 0.107244 0.119273 0.126664 0.134707 0.138762 0.139971 0.146632 0.149363 0.152981 0.158471 0.160722 0.164811 0.172054 0.175133 0.176721 0.184984 0.186218 0.193309 0.196814 0.202092 0.217362 0.218556 0.220529 0.234632 0.235929 0.251358 0.255734 0.273568 0.275347 0.278665 0.285324 0.286631 0.292182 0.294481 0.302342 0.307550 0.314003 0.322237 0.326679 0.338956 0.340389 0.346654 0.349284 0.354499 0.356852 0.363011 0.367389 0.370935 0.372673 0.376044 0.377738 0.383266 0.388596 0.390145 0.396063 0.404989 0.408216 0.414775 0.420251 0.423257 0.423595 0.431807 0.435059 0.438181 0.441535 0.450795 0.452594 0.462256 0.466157 0.470897 0.477717 0.483797 0.490382 0.511881 0.515108 0.516609 0.521439 0.536310 0.541474 0.558063 0.567455 0.579510 0.589632 0.598370 0.608064 0.611130 0.620005 0.629549 0.637149 0.640465 0.645968 0.651071 0.659316 0.664256 0.680662 0.685155 0.698451 0.704919 0.713013 0.714870 0.722640 0.731405 0.738203 0.759336 0.771616 0.774658 0.806699 0.808243 0.815264 0.867143 0.871113 0.889145 0.898351 0.908662 0.913532 0.924672 0.929876 0.932766 0.941409 0.966661 0.972479 0.980547 0.990544 1.001591 1.016388 1.038755 1.051657 1.061707 1.066321 1.071207 1.082981 1.086423 1.095321 1.102955 1.127066 1.128479 1.145810 1.168615 1.191185 1.231861 1.236495 1.267409 1.285923 1.307545 1.335364 1.383236 1.400966 1.409556 1.436113 1.456705 1.503559 1.534254 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5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13231 0.85944 0.94866 0.89887 1.01066 1.13313 1.31004 0.27072 0.34136 0.52758 1.13231 0.85944 0.94856 0.89972 1.27773 1.06674 1.10788 0.50602 0.32679 0.31308 1.15929 0.83104 0.82597 0.80926 0.96551 1.13000 0.98397 0.18443 0.47285 0.29245 1.15928 0.83112 0.82394 0.81892 0.97765 1.19132 0.91555 0.20246 0.53340 0.19768 1.17444 0.81370 0.72370 0.63409 0.86607 0.87233 0.79166 0.04880 0.03986 -0.01423 1.17440 0.81391 0.72347 0.67997 0.88045 0.89684 0.79583 0.09736 0.18429 0.00427 1.17437 0.81387 0.74713 0.43309 0.88636 0.90798 0.79233 -0.13073 -0.25860 0.22979 1.17436 0.81380 0.74613 0.47488 0.81426 0.86884 0.90925 0.16216 -0.08425 -0.19501 1.17439 0.81383 0.75156 0.42588 0.89668 0.85350 0.83259 -0.16012 -0.07966 0.04975 1.17439 0.81394 0.75452 0.56856 0.91764 0.94225 0.75007 0.02807 0.19146 0.21575 1.17438 0.81393 0.75299 0.54203 0.79095 0.89243 0.93139 0.21290 0.02460 0.18559 1.17436 0.81401 0.74782 0.55049 0.92269 0.92876 0.76861 0.04197 0.16959 0.26133 1.17439 0.81398 0.75185 0.56573 0.77625 0.89045 0.94379 0.18711 0.05890 0.21669 1.17439 0.81401 0.74986 0.55751 0.92374 0.85917 0.83015 0.13538 0.21511 0.23953 1.17439 0.81395 0.75434 0.55634 0.92027 0.85174 0.83936 -0.00125 0.20180 0.24330 1.17432 0.81411 0.74267 0.55086 0.92395 0.90347 0.80939 0.13009 0.08685 0.27463 1.17432 0.81413 0.74123 0.55104 0.83081 0.90494 0.90190 0.23945 0.14595 0.12307 1.17433 0.81409 0.74569 0.56231 0.92062 0.91749 0.79421 0.08771 0.12714 0.25031 1.17433 0.81411 0.74643 0.55410 0.82159 0.90501 0.90530 0.23811 0.10346 0.09783 1.17448 0.81402 0.77595 0.32749 0.75549 0.96071 0.80783 -0.01587 -0.07556 0.18892 1.17448 0.81403 0.77555 0.32929 0.80708 0.75898 0.95653 0.15533 0.01816 -0.06971 1.17441 0.81414 0.75434 0.52443 0.91539 0.85604 0.83365 0.00659 0.16184 0.19431 1.17441 0.81411 0.75442 0.53179 0.92524 0.85043 0.82881 0.04995 0.15153 0.15756 1.17442 0.81416 0.75506 0.53856 0.93584 0.84220 0.82371 0.13763 0.08911 0.13051 0.51837 0.30156 0.49974 0.20966 0.49956 0.20315 0.50057 0.22112 0.49943 0.20771 0.51327 0.22148 0.51186 0.20560 0.51800 0.23503 0.51245 0.20673 0.51669 0.24001 0.51349 0.20843 0.51330 0.26612 0.51408 0.27128 0.51179 0.23743 0.51201 0.24391 0.51647 0.25920 0.51621 0.25983 0.51605 0.25691 0.48466 0.16055 0.48611 0.16456 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 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.432771 -0.438259 -0.654787 -0.651317 0.049584 -0.250803 0.404407 0.315570 0.441595 -0.356661 -0.321184 -0.379649 -0.379154 -0.498856 -0.354227 -0.410336 -0.426848 -0.393902 -0.360261 0.286546 0.280264 -0.235144 -0.238257 -0.241203 0.180070 0.290601 0.297287 0.278316 0.292864 0.265252 0.282543 0.246969 0.280826 0.243301 0.278086 0.220582 0.214637 0.250776 0.244085 0.224334 0.223962 0.227040 0.354786 0.349335 0.00000 3.59978172e-01 3.39429097e-01 6.61474117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9150 0.8627 1.6813 2.0996 -132.5591 -132.3846 -135.7213 -11.5293 -1.3928 -11.5826 0.9959 1.1704 -2.1663 -11.5293 -1.3928 -11.5826 20.4172 2.6560 11.8454 17.2367 -63.5628 -11.6062 -17.3613 -12.7915 37.1904 29.0538 -6185.5979 -3434.4117 -820.4613 -645.2678 -36.3541 -45.6885 -279.8678 50.6563 5.4183 -1746.9710 -1323.7315 -600.6118 -63.8737 -15.6689 16.9281 0 -1032.6990551 4.452E-9 1.617E-5 0.7404538,0.8701703,-1.610624,-8.5717641,-1.0355142,-8.6114084 C01 [X(C20H20N2O2)] 0.3599782 0.3394291 0.6614741 @ 0.000013664 -0.000001389 -0.000007708 -0.000007706 -0.000008845 0.000010287 -0.000031264 -0.000019058 -0.000015441 0.000006781 0.000022050 -0.000021880 0.000004296 -0.000055249 0.000022851 -0.000016283 -0.000026929 0.000005625 0.000028561 0.000105782 0.000032457 0.000006362 -0.000013334 -0.000000933 -0.000012467 0.000022589 -0.000001048 0.000004769 -0.000027304 -0.000022436 0.000014146 0.000040138 -0.000011506 -0.000012761 -0.000028822 -0.000010357 0.000015971 0.000050122 0.000019276 0.000011324 -0.000004943 -0.000005763 0.000006862 -0.000001051 0.000010042 0.000003330 -0.000006600 -0.000003432 -0.000015775 -0.000004853 0.000003177 0.000001886 -0.000028611 -0.000011554 -0.000003266 -0.000008490 0.000011119 -0.000017246 0.000013963 0.000001460 0.000005754 0.000017126 -0.000009475 -0.000007940 -0.000006079 0.000002138 0.000000707 0.000001397 0.000001429 0.000006493 0.000006531 -0.000000875 0.000004760 -0.000003152 0.000006963 0.000017163 -0.000016945 -0.000006208 -0.000012667 -0.000008187 -0.000016329 -0.000001442 -0.000003649 0.000001744 -0.000013365 -0.000005586 0.000005279 -0.000003980 0.000005092 0.000008386 -0.000009877 -0.000014581 0.000002540 0.000006325 -0.000002359 -0.000006058 -0.000002114 0.000003024 -0.000006702 -0.000002493 0.000001073 0.000004893 0.000010959 -0.000001412 -0.000000808 0.000001532 -0.000003152 -0.000002986 0.000005537 0.000001205 0.000005316 0.000007426 -0.000000377 0.000000061 -0.000006538 0.000000069 0.000001194 -0.000003782 0.000002874 0.000000988 -0.000001198 0.000002567 0.000001278 -0.000000708 0.000002115 0.000000383 -0.000003934 -0.000000823 -0.000001864 0.000002198 0.000004061 0.000004472 300.2261999999998 AuxInfo=1/0/N:24,22,23,14,15,10,12,11,13,16,18,17,19,9,7,8,20,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s11;s12;s13;s1s16s18;s2s17s19;s14;s15;s22s23;s6;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000164505 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:24,22,23,14,15,10,12,11,13,16,18,17,19,9,7,8,20,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s11;s12;s13;s1s16s18;s2s17s19;s14;s15;s22s23;s6;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4534.inp" -scrdir="/scratch/" chk=000164505-Freq.chk nprocshared=8 mem=21GB #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 000164505 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000327 0.000051 0.084263 0.026014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.925237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1987.6235577371 280 656 280 85 85 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 44 44 44 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 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:24,22,23,14,15,10,12,11,13,16,18,17,19,9,7,8,20,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s11;s12;s13;s1s16s18;s2s17s19;s14;s15;s22s23;s6;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.696205 0.000000 6.315746 6.439612 0.000000 6.420187 6.676618 3.822420 0.000000 5.810198 5.806427 1.484740 2.561202 0.000000 6.554575 6.587531 2.519749 1.473999 1.616506 0.000000 4.259581 6.539203 2.427854 2.985262 1.553389 2.588426 0.000000 6.571372 4.260079 2.479196 3.156951 1.546661 2.613353 2.560932 0.000000 8.057234 6.452978 3.070698 2.467166 2.616338 1.528055 3.958837 3.078509 0.000000 3.752743 6.176565 3.319389 4.065486 2.584922 3.862783 1.416908 2.911698 5.127356 0.000000 6.741640 3.755573 3.818349 3.065508 2.587414 3.188210 3.177163 1.420233 3.674731 3.287449 0.000000 3.698714 7.919065 3.198657 3.221704 2.596569 2.978409 1.423196 3.876269 4.465642 2.427438 4.400911 0.000000 7.472760 3.704601 2.781523 4.489541 2.579247 3.725213 3.628694 1.417483 3.796472 3.740047 2.429139 4.975013 0.000000 8.814398 7.462330 3.349164 3.686492 3.487760 2.551016 4.812601 4.142638 1.419565 6.050947 4.971833 5.139868 4.565817 0.000000 8.901153 5.693875 4.095430 2.930710 3.435493 2.573869 4.791553 3.260000 1.419403 5.749175 3.440400 5.494603 3.848582 2.440372 0.000000 2.479987 7.270243 4.512476 5.037994 3.890316 5.008528 2.467444 4.311498 6.384261 1.410558 4.524158 2.811641 5.103551 7.272441 7.056857 0.000000 7.761791 2.481262 4.941800 4.333824 3.889554 4.503616 4.484841 2.467178 4.710672 4.320739 1.410801 5.758748 2.812773 5.963850 4.130338 5.461583 0.000000 2.403184 8.810045 4.426205 4.380080 3.900068 4.358314 2.474909 5.020006 5.862109 2.819769 5.394633 1.409233 6.075377 6.528276 6.849181 2.447193 6.666403 0.000000 8.411739 2.408291 4.188938 5.444140 3.886839 4.902943 4.820448 2.470182 4.808036 4.680363 2.821252 6.213899 1.410442 5.627813 4.479566 5.957051 2.447668 7.234556 0.000000 1.406268 8.522876 4.966578 5.166755 4.405449 5.207562 2.854527 5.193251 6.693230 2.443998 5.443282 2.437224 6.127209 7.476390 7.532300 1.414583 6.537472 1.412314 7.123769 0.000000 8.543268 1.410003 5.088980 5.377603 4.397760 5.217378 5.168444 2.851146 5.193905 4.925059 2.445338 6.543982 2.437387 6.245710 4.598687 6.115252 1.415951 7.491164 1.411011 7.305217 0.000000 10.206397 7.771605 4.488015 4.851021 4.717515 3.859269 6.135107 5.082344 2.466048 7.301578 5.841431 6.544330 5.244833 1.414001 2.826062 8.577046 6.609600 7.937306 6.084762 8.855614 6.714323 0.000000 10.278802 6.092993 5.068378 4.297677 4.676115 3.868954 6.115751 4.390247 2.458758 7.051368 4.604692 6.823119 4.633589 2.815842 1.411645 8.392869 5.014698 8.200112 5.041858 8.900218 5.216175 2.442967 0.000000 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5.079312 3.852037 4.030485 5.293787 3.721168 2.930060 5.998658 4.990259 5.133184 6.180722 6.019742 6.049532 4.741788 4.141505 4.918301 2.595064 4.987703 4.732907 0.000000 5.530114 7.095632 4.093315 1.025407 2.794208 2.104604 2.641108 3.522555 3.386152 3.627462 3.360687 2.621056 4.921777 4.517249 3.936398 4.373989 4.664710 3.577286 5.899743 4.350987 5.791961 5.765364 5.316226 6.101765 2.501725 4.315869 4.576426 1.707046 0.000000 4.640884 5.214748 3.464611 4.458945 2.775475 4.208074 2.171490 2.515494 5.248863 1.093705 2.839896 3.422197 3.069275 6.219190 5.665168 2.166664 3.609970 3.913415 3.798761 3.431032 4.030527 7.346561 6.882291 7.639319 4.735147 3.810430 4.342676 5.476862 4.203288 0.000000 6.336368 4.645331 4.211252 2.408016 2.780774 3.006068 3.058500 2.172752 3.737770 3.301839 1.092827 4.034179 3.420767 5.118387 3.578619 4.369806 2.169924 4.951030 3.913939 5.089433 3.433931 6.092626 4.865956 5.991162 3.996473 4.871705 4.659282 3.161516 2.542284 3.160193 0.000000 4.554114 8.445957 3.269526 3.002739 2.813190 2.648628 2.191575 4.262633 4.046275 3.430925 4.849913 1.096060 5.367968 4.541235 5.214315 3.907285 6.255199 2.151885 6.669526 3.417475 7.045478 5.953337 6.477581 6.796416 2.011259 2.846880 3.914040 3.613705 2.553645 4.343119 4.442049 0.000000 7.609295 4.579297 2.343464 5.000220 2.755070 3.964177 3.818046 2.162488 3.980020 4.023295 3.416118 5.056112 1.093403 4.430811 4.295119 5.336761 3.905568 6.160670 2.173090 6.277290 3.428906 5.083344 4.966337 5.325993 4.528588 3.227614 2.362620 5.797857 5.423490 3.471677 4.319209 5.381220 0.000000 8.441330 8.220650 3.172724 3.992289 3.580318 2.742934 4.695739 4.564107 2.178903 6.002203 5.526929 4.789260 5.018841 1.097685 3.435256 7.111801 6.643744 6.115223 6.224785 7.159947 6.943302 2.177061 3.913016 3.439988 2.304108 3.339298 2.531749 4.090784 4.646887 6.314370 5.618408 4.075594 4.720828 0.000000 8.588188 5.089900 4.440174 2.656296 3.465028 2.770480 4.637672 3.001743 2.170188 5.426003 2.735558 5.432641 3.764994 3.428486 1.093390 6.694302 3.323014 6.699338 4.218642 7.248354 4.022889 3.919435 2.181051 3.446405 3.794692 5.268337 4.256927 2.731179 3.586908 5.279118 2.767782 5.311207 4.456459 4.334547 0.000000 2.747153 7.294367 5.341737 5.961249 4.759996 5.973309 3.456332 4.920843 7.288848 2.176489 5.015537 3.909711 5.545384 8.212396 7.854572 1.098125 5.724880 3.444851 6.201111 2.185804 6.284039 9.474416 9.164222 9.904852 6.213043 5.263153 6.344984 6.928127 5.313603 2.491734 4.947905 5.005340 5.813843 8.098869 7.419074 0.000000 8.128975 2.745642 5.932937 4.743637 4.764023 5.201028 5.200575 3.458005 5.434258 4.970306 2.177397 6.375278 3.911513 6.755051 4.718598 5.956420 1.098790 7.179357 3.445554 6.994103 2.187499 7.372469 5.562791 6.856772 6.280045 6.767214 6.228920 5.286678 5.002880 4.320534 2.498046 6.881763 5.004159 7.472346 3.760094 6.142341 0.000000 2.598796 9.863498 5.223534 4.962312 4.783941 4.998668 3.470676 6.004445 6.477102 3.913714 6.368946 2.189152 7.082885 7.030510 7.534045 3.432319 7.668223 1.094041 8.276967 2.166073 8.534649 8.442779 8.863074 9.271073 4.499614 4.622615 6.065755 5.567883 4.127601 5.007307 5.844482 2.492676 7.124747 6.511117 7.438200 4.340732 8.143513 0.000000 9.213151 2.605376 4.806177 6.469132 4.768211 5.814749 5.716855 3.465477 5.590618 5.524254 3.915438 7.102998 2.189718 6.231061 5.257145 6.753106 3.433444 8.106404 1.094290 7.953610 2.165651 6.528717 5.608217 6.238338 6.641648 5.720387 4.761183 7.185852 6.948083 4.602706 5.008126 7.551236 2.525762 6.812487 5.112658 6.918979 4.342035 9.150433 0.000000 10.865387 8.697661 5.074373 5.794293 5.531414 4.729117 6.899336 6.003651 3.455457 8.090322 6.861361 7.208609 6.064901 2.178752 3.922039 9.329985 7.638950 8.570748 6.926695 9.542797 7.664020 1.096028 3.438739 2.180139 4.649086 5.470937 4.136682 5.666404 6.659821 8.171003 7.130020 6.547137 5.749952 2.503808 5.015394 10.243484 8.434075 9.005700 7.269102 0.000000 10.988874 5.845280 5.966321 4.961931 5.468658 4.746162 6.870004 4.935729 3.448231 7.685639 4.908095 7.657615 5.097865 3.911885 2.174044 9.028089 5.034549 9.003414 5.221412 9.618690 5.184752 3.436853 1.096051 2.178996 5.542443 6.837453 5.385956 4.763401 5.963494 7.415964 5.190664 7.383400 5.559335 5.009003 2.510081 9.728852 5.429168 9.701665 5.732924 4.346018 0.000000 11.962077 7.682236 6.217664 6.165366 6.266979 5.474372 7.768409 6.158496 3.946534 8.784811 6.629908 8.366800 6.107196 3.442762 3.446510 10.136478 7.003457 9.773204 6.506673 10.580206 6.939834 2.181321 2.183352 1.095961 5.868170 6.920808 5.341536 5.929566 7.173575 8.632275 6.973763 7.873240 6.123522 4.346657 4.353002 10.941293 7.618119 10.353857 6.794547 2.515014 2.513373 0.000000 0.989368 9.600420 6.774034 7.010223 6.262299 7.155123 4.730560 6.834303 8.630441 3.941739 6.937092 4.418868 7.637709 9.443764 9.389534 2.542798 7.819566 3.243360 8.454518 1.985865 8.539159 10.811905 10.762268 11.415953 7.093409 6.389956 7.794739 7.845286 6.143488 4.658341 6.603484 5.361632 7.807446 9.128053 9.012348 2.387555 8.145743 3.570348 9.209621 11.500779 11.419782 12.494490 0.000000 9.864840 0.989300 7.057040 6.797313 6.254363 6.917846 6.888215 4.725012 6.836975 6.496392 3.936703 8.220975 4.419338 7.948103 5.982223 7.512463 2.537047 9.056439 3.244531 8.740096 1.985644 8.279168 6.414123 7.583081 7.992007 7.983128 7.196064 7.342693 7.174123 5.578918 4.655656 8.760054 5.377878 8.739810 5.237016 7.503525 2.378636 10.090873 3.575355 9.254368 6.068420 8.119719 9.749149 0.000000 C20H20N2O2 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 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:24,22,23,14,15,10,12,11,13,16,18,17,19,9,7,8,20,21,6,5,4,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44OONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s11;s12;s13;s1s16s18;s2s17s19;s14;s15;s22s23;s6;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3210804 0.1750468 0.1282393 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= 17020 NPrTT= 87300 LenC2= 14962 LenP2D= 47494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.82D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 268 268 268 269 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1032.30968771158 -1032.42213777884 -0.112450067254 -1032.66560616875 -0.243468389912 -1032.67660620952 -0.011000040774 -1032.69617596984 -0.019569760320 -1032.69893524135 -0.002759271505 -1032.69906618812 -0.000130946776 -1032.69908137839 -0.000015190267 -1032.69908169159 -0.000000313196 -1032.69908143774 0.000000253845 -1032.69908234535 -0.000000907604 -1032.69908249010 -0.000000144749 -1032.69908252814 -0.000000038046 -1032.69908252938 -0.000000001239 -1032.69908252955 -0.000000000166 -1032.69908252956 -0.000000000016 -1032.69908253 16 1.027456640963e+03 -6.381043303250e+03 2.333264022020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189572. IVT= 258222 IEndB= 258222 NGot= 2818572288 MDV= 2044476597 LenX= 2044476597 LenY= 2044397756 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944338. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.12D+02 7.97D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.04D+02 1.40D+00. 132 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.60D-01 4.78D-02. 132 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.71D-04 7.80D-04. 99 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.64D-08 1.59D-05. 8 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.25D-12 3.29D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.23D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.185 -11.108 241.455 -11.834 -15.409 166.984 499.654 -47.766 468.248 -38.149 -46.020 342.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4374.800S Mon Sep 4 16:33:59 2017 -18.79596 -18.78371 -13.97464 -13.97059 -9.97120 -9.95655 -9.94932 -9.93416 -9.91277 -9.91136 -9.91118 -9.90983 -9.90737 -9.90615 -9.90435 -9.90348 -9.90304 -9.90136 -9.89808 -9.89600 -9.89485 -9.89039 -9.89030 -9.88840 -0.97325 -0.95995 -0.82864 -0.79580 -0.77499 -0.76746 -0.76041 -0.68993 -0.68287 -0.68235 -0.67004 -0.66499 -0.66293 -0.61638 -0.58176 -0.55965 -0.55199 -0.54312 -0.54133 -0.52278 -0.50396 -0.49690 -0.48037 -0.46219 -0.45722 -0.43920 -0.43806 -0.42280 -0.41194 -0.40829 -0.40055 -0.39545 -0.38834 -0.38148 -0.37779 -0.37007 -0.36694 -0.36449 -0.35964 -0.35857 -0.34986 -0.34446 -0.33976 -0.32314 -0.31474 -0.31081 -0.30365 -0.29660 -0.29514 -0.29139 -0.28659 -0.28060 -0.27027 -0.23261 -0.22293 -0.22032 -0.21603 -0.19957 -0.18575 -0.18367 -0.17280 -0.04565 -0.03892 -0.03554 -0.02959 -0.02415 -0.01496 0.02958 0.03919 0.07017 0.08132 0.08800 0.08930 0.09311 0.10275 0.10420 0.10724 0.11927 0.12666 0.13471 0.13876 0.13997 0.14663 0.14936 0.15298 0.15847 0.16072 0.16482 0.17205 0.17513 0.17672 0.18498 0.18621 0.19331 0.19681 0.20209 0.21736 0.21855 0.22052 0.23464 0.23591 0.25135 0.25573 0.27357 0.27534 0.27865 0.28532 0.28661 0.29218 0.29448 0.30234 0.30754 0.31399 0.32223 0.32667 0.33895 0.34037 0.34664 0.34928 0.35449 0.35686 0.36300 0.36737 0.37092 0.37268 0.37604 0.37773 0.38325 0.38860 0.39012 0.39604 0.40497 0.40820 0.41475 0.42024 0.42324 0.42360 0.43180 0.43504 0.43818 0.44153 0.45078 0.45258 0.46225 0.46615 0.47089 0.47770 0.48379 0.49038 0.51187 0.51510 0.51660 0.52143 0.53631 0.54148 0.55807 0.56746 0.57951 0.58963 0.59834 0.60806 0.61113 0.62000 0.62954 0.63715 0.64047 0.64596 0.65108 0.65931 0.66423 0.68067 0.68516 0.69844 0.70492 0.71302 0.71487 0.72265 0.73139 0.73821 0.75936 0.77161 0.77463 0.80670 0.80825 0.81526 0.86714 0.87111 0.88913 0.89836 0.90865 0.91353 0.92468 0.92988 0.93277 0.94141 0.96666 0.97248 0.98056 0.99054 1.00160 1.01639 1.03875 1.05165 1.06171 1.06632 1.07121 1.08299 1.08642 1.09532 1.10295 1.12706 1.12848 1.14580 1.16864 1.19119 1.23188 1.23649 1.26741 1.28592 1.30754 1.33535 1.38323 1.40096 1.40956 1.43610 1.45670 1.50356 1.53424 1.58276 1.59293 1.72529 1.74399 22.28445 22.35730 22.38776 22.54244 22.55546 22.56498 22.57542 22.57791 22.59543 22.63848 22.65611 22.67850 22.68979 22.71064 22.71661 22.73193 22.76203 22.78885 22.79483 22.80454 31.51424 31.55672 41.51563 41.53031 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 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.432752 -0.438250 -0.654907 -0.651217 0.049892 -0.251072 0.404243 0.315715 0.441418 -0.356692 -0.321150 -0.379579 -0.379306 -0.498809 -0.354085 -0.410314 -0.426870 -0.393949 -0.360207 0.286531 0.280207 -0.235096 -0.238267 -0.241220 0.180090 0.290601 0.297320 0.278310 0.292865 0.265258 0.282551 0.246954 0.280858 0.243320 0.278057 0.220580 0.214637 0.250788 0.244073 0.224320 0.223974 0.227054 0.354780 0.349347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.077973 -0.088903 -0.066987 -0.080042 0.049892 -0.070983 0.404243 0.315715 0.441418 -0.091434 -0.038600 -0.132625 -0.098448 -0.255489 -0.076027 -0.189734 -0.212233 -0.143161 -0.116135 0.286531 0.280207 -0.010776 -0.014293 -0.014166 0.00000 3.72468847e-01 -3.06699938e-01 -6.70565736e-01 2.95185399e+02 -1.11077857e+01 2.41455221e+02 -1.18344682e+01 -1.54094771e+01 1.66983803e+02 -9.4010 -4.1179 -0.0007 -0.0005 0.0002 6.5350 18.4286 30.5393 44.2356 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8619 30.4434 44.1965 49.3037 64.8878 75.4057 103.6518 134.6792 171.5261 179.1153 225.3334 233.7411 237.0057 245.7478 264.7749 272.5819 302.2187 346.1054 351.0180 354.1630 363.7252 372.1530 391.6501 400.4894 409.8899 411.8483 415.6158 419.6588 475.0934 497.0694 529.3769 543.8772 565.4348 581.4688 609.4227 614.9099 623.8520 629.4776 635.0124 641.7335 699.8403 710.7008 733.5818 744.2972 763.7686 780.2112 802.8406 806.7610 811.7279 814.7692 835.5658 839.0951 858.7336 880.7464 918.9730 941.8467 943.9086 952.1660 964.3079 979.0463 986.1219 990.6569 996.3567 1003.5993 1006.6440 1024.5486 1067.7654 1069.4561 1097.0960 1105.5776 1110.0828 1127.2660 1142.4470 1144.6521 1151.7463 1170.6954 1180.0037 1183.1670 1185.9842 1193.7514 1237.6901 1243.0433 1252.5315 1254.2278 1304.4603 1310.4265 1314.3964 1328.1616 1355.7588 1381.2464 1385.5487 1395.1424 1417.6629 1420.5209 1442.7917 1480.1728 1497.1179 1501.2005 1589.2392 1591.7777 1594.2527 1610.3303 1620.6439 1622.5944 1627.3428 1629.4406 2853.7983 3104.8674 3109.0462 3113.2833 3124.8227 3129.1085 3138.3218 3153.2090 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