Gaussian 09 GINC-KIMIK2075 CBGUSER 000186463 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.21769999999975 0 1 AuxInfo=1/0/N:23,20,25,22,18,26,14,21,16,19,13,10,24,17,15,12,11,9,8,7,6,3,2,4,5,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:39OOOO1O1NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s3s9;s10s11;s12;s10;s13;s14s15;s15;s13;s17;s16;s17;s18s19;s20s21;s6s19;s21;s24s25;s7;s8;s9;s11;s14;s2;s18;s3;s20;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30973.inp" -scrdir="/scratch/" chk=000186463.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 000186463 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 7 8 9 32 11 34 6 6 24 8 9 27 10 28 11 29 12 14 12 30 13 15 18 16 31 16 17 20 19 21 22 33 22 24 23 35 23 25 36 37 26 26 38 39 1.459 1.4671 1.4245 0.981 1.4351 0.9923 1.2234 1.2208 1.4754 1.508 1.517 1.0925 1.4911 1.0954 1.5561 1.1229 1.4123 1.3953 1.5173 1.118 1.4099 1.4284 1.4541 1.4025 1.0919 1.4214 1.4478 1.4512 1.4297 1.4219 1.3536 1.1 1.4479 1.4122 1.3542 1.0916 1.4508 1.4094 1.0994 1.0909 1.411 1.3846 1.0903 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 9 11 4 4 5 1 1 8 8 9 1 1 7 7 10 2 2 2 7 7 11 8 8 12 3 3 3 9 9 12 10 10 11 12 12 15 10 10 16 13 13 16 14 14 15 15 15 19 13 13 22 17 17 22 16 16 23 17 17 23 18 18 19 20 20 21 6 6 19 21 21 26 24 24 25 2 3 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 25 25 25 26 26 26 32 34 5 24 24 9 27 9 27 27 10 28 10 28 28 7 11 29 11 29 29 12 14 14 9 12 30 12 30 30 11 13 13 15 18 18 16 31 31 16 17 17 15 20 20 19 21 21 22 33 33 22 24 24 23 35 35 23 25 25 19 36 36 21 37 37 19 26 26 26 38 38 25 39 39 111.9377 109.8408 123.6082 116.8399 119.5476 113.7572 114.1809 116.4043 122.5624 116.8065 115.6324 113.2795 118.815 120.6773 116.16 112.2536 108.2595 102.7384 111.6027 110.8233 110.8114 121.1859 117.7553 121.058 106.8859 109.052 107.1087 113.1949 110.9536 109.4221 117.7715 119.2904 122.8922 119.6507 123.2762 117.0678 120.4561 119.8057 119.7343 119.9133 120.7422 119.3444 119.4556 120.9411 119.6028 120.1876 119.609 120.2034 122.309 118.1144 119.5765 117.6891 118.2073 124.1033 121.0074 117.6696 121.3224 119.5134 119.8195 120.6671 121.9568 119.9712 118.0703 120.9079 121.4055 117.6866 123.2655 115.8083 120.9259 120.2174 119.8187 119.9637 120.6182 119.0062 120.3756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 32 32 32 34 34 34 4 4 5 5 9 9 27 27 1 1 1 8 8 8 27 27 27 1 1 7 7 28 28 2 2 2 7 7 7 29 29 29 8 8 14 14 8 8 12 12 3 3 9 9 30 30 10 10 11 11 12 12 18 18 12 12 15 15 10 10 31 31 13 13 17 17 13 13 16 16 14 14 15 15 15 15 21 21 15 15 19 19 13 13 33 33 17 17 24 24 17 17 22 22 16 16 35 35 17 17 25 25 17 17 23 23 6 6 19 19 21 21 38 38 2 2 2 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 9 9 9 11 11 11 24 24 24 24 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 7 11 29 9 12 30 19 26 19 26 10 28 10 28 2 11 29 2 11 29 2 11 29 12 14 12 14 12 14 3 12 30 3 12 30 3 12 30 11 13 11 13 16 31 16 31 10 13 10 13 10 13 15 18 15 18 16 17 16 17 22 33 22 33 15 20 15 20 14 20 14 20 19 21 19 21 23 35 23 35 22 24 22 24 23 25 23 25 19 36 19 36 18 36 18 36 6 26 6 26 21 37 21 37 20 37 20 37 26 38 26 38 25 39 25 39 24 39 24 39 -54.538 69.0966 -173.635 -37.3702 -160.0737 81.6071 164.6683 -15.1155 -16.061 164.1552 -0.9164 -156.6144 155.2154 -0.4826 -136.3792 101.8756 -22.1417 157.5295 35.7843 -88.233 -0.0073 -121.7525 114.2301 -86.8633 93.4579 -20.0293 160.2919 136.7454 -42.9333 63.2439 -176.6764 -53.2084 -172.7305 -52.6508 70.8172 -48.7065 71.3732 -165.1588 2.3291 -175.2795 -178.0027 4.3886 178.5252 -2.1844 -1.154 178.1364 152.9066 -29.5772 34.0708 -148.413 -90.2356 87.2806 -4.5868 174.5477 177.9331 -2.9324 1.6681 -178.2552 -177.5193 2.5573 178.9722 -1.2008 -1.8725 177.9545 -1.8285 178.4446 178.8806 -0.8464 1.5574 -178.7119 -178.5181 1.2125 -1.5175 178.4456 178.5587 -1.4782 179.4195 -0.8643 -0.3071 179.4091 -0.3214 179.5156 179.7158 -0.4473 0.8426 -179.1382 -179.1943 0.8249 0.0665 179.5794 -179.7581 -0.2452 1.0513 -178.4705 -178.7751 1.7031 179.8252 -0.4017 -0.3492 179.424 -0.3459 179.6585 179.9483 -0.0472 0.0716 -179.9326 -179.9477 0.048 -0.3457 179.507 179.6737 -0.4735 -179.3192 0.7395 0.8915 -179.0498 -0.5068 179.4337 179.6407 -0.4188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 14050 LenP2D= 45092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.05D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00713 0.00954 0.01242 0.01285 0.01396 0.01511 0.01565 0.01579 0.01632 0.01657 0.01686 0.01702 0.01721 0.01805 0.01845 0.01914 0.01947 0.01983 0.02012 0.02016 0.02039 0.02074 0.02088 0.02106 0.02165 0.02227 0.02270 0.02330 0.02703 0.04002 0.04788 0.05070 0.06349 0.07141 0.07745 0.09506 0.11934 0.13500 0.14179 0.15306 0.15899 0.15991 0.16000 0.16001 0.16001 0.16011 0.16030 0.16123 0.16271 0.16869 0.17637 0.20678 0.21971 0.22405 0.22438 0.22719 0.23143 0.23664 0.24095 0.24611 0.24726 0.24959 0.24974 0.25117 0.25640 0.25834 0.26751 0.28716 0.29142 0.30021 0.31506 0.31800 0.31833 0.32777 0.32924 0.33596 0.33857 0.33938 0.34139 0.34271 0.34538 0.34599 0.34658 0.34757 0.34811 0.35375 0.36872 0.37634 0.37748 0.38233 0.38566 0.38857 0.39521 0.41100 0.41254 0.41694 0.42408 0.43090 0.44098 0.45120 0.46111 0.47259 0.49184 0.51208 0.52211 0.52729 0.61029 0.67375 0.76867 0.94529 RFO step: Lambda=-5.34057886D-07. 1 2 3 0.00170113 0.00000221 0.00000000 0.00000191 0.00000089 0.00000089 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 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 A75 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 D116 D117 D118 D119 D120 2.84154 2.91233 2.79274 1.87594 2.76525 1.88345 2.45120 2.44824 2.79846 2.82400 2.87761 2.07574 2.82099 2.07273 2.93866 2.08249 2.70102 2.66084 2.90179 2.11585 2.71327 2.73900 2.73551 2.67110 2.07263 2.72577 2.72776 2.72792 2.74288 2.73150 2.61499 2.05971 2.73058 2.71457 2.60921 2.07091 2.72659 2.68765 2.05773 2.07016 2.67757 2.63985 2.06938 2.06401 1.91137 1.84758 2.13493 2.05363 2.09454 2.00000 1.99639 2.03276 2.10570 2.03879 2.03515 1.94434 2.08923 2.08410 2.03552 1.97932 1.88759 1.81497 1.95580 1.91620 1.90372 2.11992 2.05483 2.10839 1.86236 1.98489 1.90091 1.96952 1.86987 1.87246 2.03079 2.07706 2.17184 2.09126 2.15315 2.03860 2.12208 2.08094 2.08010 2.09101 2.11116 2.08096 2.07600 2.11091 2.09625 2.10230 2.08154 2.09933 2.13839 2.05895 2.08575 2.04871 2.04640 2.18788 2.10603 2.06925 2.10790 2.09389 2.08718 2.10211 2.12695 2.08693 2.06929 2.10738 2.10885 2.06695 2.15372 2.00278 2.12668 2.10696 2.08221 2.09401 2.09957 2.06296 2.12064 -0.91815 1.26231 -2.99881 -0.65576 -2.83877 1.35733 2.91163 -0.23231 -0.24375 2.89550 -0.00044 -2.72401 2.64779 -0.07578 -2.33059 1.80936 -0.30895 2.74090 0.59766 -1.52065 0.07339 -2.06985 2.09503 -1.49199 1.65994 -0.30066 2.85127 2.43422 -0.69703 0.96566 -3.12519 -1.06820 -3.12317 -0.93083 1.12616 -0.99770 1.19463 -3.03156 -0.04889 -3.10485 3.08204 0.02608 3.13323 -0.02037 0.00191 3.13149 2.78477 -0.44764 0.66023 -2.57218 -1.39524 1.65553 -0.03158 3.08939 -3.08011 0.04086 0.00998 3.14045 -3.11231 0.01815 -3.12101 0.03510 0.00054 -3.12654 -0.02384 3.12605 3.12975 -0.00354 0.01763 -3.13219 -3.11303 0.02033 -0.02266 3.12468 3.10787 -0.02797 3.13246 -0.01471 -0.00073 3.13528 0.00809 3.12924 -3.13931 -0.01816 0.01675 -3.12624 -3.11911 0.02109 -0.01515 3.12232 3.11172 -0.03401 0.01060 -3.12690 -3.10871 0.03697 3.13946 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-0.00019 -0.00008 0.00022 0.00042 0.00011 0.00031 0.00029 0.00009 0.00008 -0.00012 0.00064 0.00038 0.00086 0.00060 0.00009 0.00004 0.00008 0.00004 -0.00003 0.00001 -0.00015 -0.00011 0.00018 0.00003 0.00030 0.00015 -0.00053 -0.00033 -0.00029 -0.00009 0.00001 -0.00020 0.00015 -0.00006 2.84116 2.91209 2.79247 1.87589 2.76487 1.88343 2.45118 2.44822 2.79956 2.82392 2.87770 2.07583 2.82121 2.07271 2.93880 2.08248 2.70094 2.66076 2.90169 2.11584 2.71314 2.73897 2.73544 2.67118 2.07261 2.72575 2.72776 2.72788 2.74298 2.73154 2.61500 2.05973 2.73059 2.71438 2.60920 2.07089 2.72660 2.68760 2.05769 2.07014 2.67733 2.63997 2.06938 2.06397 1.91148 1.84725 2.13494 2.05347 2.09469 2.00093 1.99632 2.03307 2.10551 2.03829 2.03464 1.94498 2.08878 2.08448 2.03554 1.97936 1.88773 1.81501 1.95499 1.91659 1.90400 2.11970 2.05502 2.10842 1.86261 1.98483 1.90103 1.96913 1.86966 1.87275 2.03063 2.07712 2.17203 2.09121 2.15312 2.03868 2.12201 2.08096 2.08015 2.09103 2.11110 2.08100 2.07599 2.11091 2.09625 2.10230 2.08151 2.09936 2.13841 2.05897 2.08571 2.04872 2.04610 2.18816 2.10602 2.06920 2.10795 2.09387 2.08722 2.10209 2.12690 2.08699 2.06929 2.10740 2.10887 2.06691 2.15371 2.00233 2.12714 2.10695 2.08223 2.09400 2.09934 2.06321 2.12063 -0.91467 1.26486 -2.99585 -0.65474 -2.83739 1.35829 2.91358 -0.23011 -0.24194 2.89755 0.00100 -2.72245 2.64827 -0.07518 -2.33034 1.81003 -0.30836 2.74072 0.59791 -1.52049 0.07406 -2.06876 2.09603 -1.49351 1.65804 -0.30263 2.84891 2.43222 -0.69942 0.96456 -3.12645 -1.06945 -3.12468 -0.93251 1.12449 -0.99905 1.19312 -3.03306 -0.04845 -3.10550 3.08289 0.02584 3.13396 -0.01991 0.00225 3.13156 2.78626 -0.44501 0.66174 -2.56953 -1.39344 1.65848 -0.03162 3.08933 -3.08131 0.03964 0.01021 3.14071 -3.11207 0.01843 -3.12149 0.03472 0.00003 -3.12694 -0.02399 3.12583 3.12988 -0.00349 0.01750 -3.13225 -3.11319 0.02024 -0.02244 3.12480 3.10813 -0.02782 3.13251 -0.01465 -0.00076 3.13526 0.00758 3.12894 -3.13971 -0.01835 0.01666 -3.12621 -3.11930 0.02102 -0.01492 3.12274 3.11183 -0.03370 0.01089 -3.12681 -3.10864 0.03685 3.14010 0.00075 -0.02353 3.12031 -0.01088 3.13370 3.13641 -0.00219 0.00288 3.14155 -3.13743 0.00124 -0.00555 3.13956 3.13477 -0.00331 -3.12490 0.01305 0.01463 -3.13061 -0.01213 3.13323 3.12592 -0.01190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000034 0.009943 0.001701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.962080e-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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 7 8 9 32 11 34 6 6 24 8 9 27 10 28 11 29 12 14 12 30 13 15 18 16 31 16 17 20 19 21 22 33 22 24 23 35 23 25 36 37 26 26 38 39 1.5037 1.5411 1.4779 0.9927 1.4633 0.9967 1.2971 1.2956 1.4809 1.4944 1.5228 1.0984 1.4928 1.0968 1.5551 1.102 1.4293 1.4081 1.5356 1.1197 1.4358 1.4494 1.4476 1.4135 1.0968 1.4424 1.4435 1.4436 1.4515 1.4454 1.3838 1.09 1.445 1.4365 1.3807 1.0959 1.4428 1.4222 1.0889 1.0955 1.4169 1.3969 1.0951 1.0922 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A75 9 11 4 4 5 1 1 8 8 9 1 1 7 7 10 2 2 2 7 7 11 8 8 12 3 3 3 9 9 12 10 10 11 12 12 15 10 10 16 13 13 16 14 14 15 15 15 19 13 13 22 17 17 22 16 16 23 17 17 23 18 18 19 20 20 21 6 6 19 21 21 26 24 24 25 2 3 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 25 25 25 26 26 26 32 34 5 24 24 9 27 9 27 27 10 28 10 28 28 7 11 29 11 29 29 12 14 14 9 12 30 12 30 30 11 13 13 15 18 18 16 31 31 16 17 17 15 20 20 19 21 21 22 33 33 22 24 24 23 35 35 23 25 25 19 36 36 21 37 37 19 26 26 26 38 38 25 39 39 109.5134 105.8587 122.3222 117.6645 120.0084 114.5916 114.3848 116.4683 120.6477 116.8142 116.6052 111.4022 119.704 119.4104 116.6265 113.4068 108.1512 103.9901 112.0591 109.7901 109.0749 121.4625 117.7332 120.8016 106.7052 113.7259 108.9144 112.8454 107.1354 107.284 116.3559 119.0068 124.4375 119.8203 123.3667 116.8031 121.5865 119.2291 119.1809 119.8061 120.9605 119.2304 118.9458 120.9462 120.1063 120.4529 119.2636 120.2826 122.5209 117.9691 119.5048 117.3822 117.2498 125.3564 120.6664 118.5591 120.7737 119.971 119.5868 120.4421 121.8654 119.5725 118.5616 120.744 120.8281 118.4277 123.3991 114.7509 121.8498 120.7197 119.302 119.978 120.2968 118.1989 121.5039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 D115 D116 D117 D118 D119 32 32 32 34 34 34 4 4 5 5 9 9 27 27 1 1 1 8 8 8 27 27 27 1 1 7 7 28 28 2 2 2 7 7 7 29 29 29 8 8 14 14 8 8 12 12 3 3 9 9 30 30 10 10 11 11 12 12 18 18 12 12 15 15 10 10 31 31 13 13 17 17 13 13 16 16 14 14 15 15 15 15 21 21 15 15 19 19 13 13 33 33 17 17 24 24 17 17 22 22 16 16 35 35 17 17 25 25 17 17 23 23 6 6 19 19 21 21 38 2 2 2 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 9 9 9 11 11 11 24 24 24 24 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 7 11 29 9 12 30 19 26 19 26 10 28 10 28 2 11 29 2 11 29 2 11 29 12 14 12 14 12 14 3 12 30 3 12 30 3 12 30 11 13 11 13 16 31 16 31 10 13 10 13 10 13 15 18 15 18 16 17 16 17 22 33 22 33 15 20 15 20 14 20 14 20 19 21 19 21 23 35 23 35 22 24 22 24 23 25 23 25 19 36 19 36 18 36 18 36 6 26 6 26 21 37 21 37 20 37 20 37 26 38 26 38 25 39 25 39 24 39 24 -52.6059 72.3248 -171.8192 -37.5721 -162.6493 77.7691 166.824 -13.3105 -13.9657 165.8998 -0.0252 -156.0745 151.7075 -4.3418 -133.5329 103.6685 -17.7013 157.0418 34.2432 -87.1266 4.2047 -118.5938 120.0363 -85.4847 95.1078 -17.2267 163.3659 139.4707 -39.9368 55.3282 -179.0603 -61.2033 -178.9444 -53.3329 64.5241 -57.164 68.4475 -173.6955 -2.8013 -177.8949 176.5881 1.4945 179.5209 -1.167 0.1093 179.4214 159.5556 -25.6479 37.8284 -147.3751 -79.9414 94.8551 -1.8093 177.0091 -176.4776 2.3409 0.572 179.9346 -178.3224 1.0402 -178.8207 2.0109 0.0308 -179.1376 -1.3658 179.1097 179.3217 -0.2028 1.0099 -179.4614 -178.3637 1.165 -1.2982 179.0312 178.068 -1.6027 179.477 -0.8426 -0.0421 179.6384 0.4633 179.2924 -179.8694 -1.0403 0.9595 -179.1202 -178.7117 1.2086 -0.8679 178.8955 178.2881 -1.9484 0.6073 -179.1584 -178.1162 2.118 179.8777 0.0215 -1.3972 178.7466 -0.6284 179.5455 179.6983 -0.1278 0.1667 179.9969 -179.7529 0.0773 -0.3279 179.8819 179.592 -0.1982 -179.0128 0.7666 0.855 -179.3656 -0.6955 179.5326 179.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.21769999999975 AuxInfo=1/0/N:23,20,25,22,18,26,14,21,16,19,13,10,24,17,15,12,11,9,8,7,6,3,2,4,5,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:39OOOO1O1NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s3s9;s10s11;s12;s10;s13;s14s15;s15;s13;s17;s16;s17;s18s19;s20s21;s6s19;s21;s24s25;s7;s8;s9;s11;s14;s2;s18;s3;s20;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614244 0.000000 4.545349 2.810032 0.000000 10.897799 10.752050 7.971981 0.000000 9.753800 9.082502 6.302020 2.154213 0.000000 9.827762 9.589895 6.819523 1.223412 1.220842 0.000000 1.459049 2.442805 3.758547 10.773583 9.387207 9.631947 0.000000 1.467133 3.780281 4.232371 10.185142 8.988885 9.078525 1.507987 0.000000 2.492711 1.424484 2.403869 9.943899 8.443413 8.797415 1.517031 2.571005 0.000000 2.503747 4.259887 3.661970 8.723880 7.617108 7.636060 2.581687 1.491137 2.901867 0.000000 3.441245 2.416565 1.435145 8.596206 7.019857 7.417262 2.541892 2.892702 1.556135 2.508761 0.000000 3.346308 3.781854 2.404900 7.818005 6.505059 6.676349 2.983981 2.529647 2.565884 1.412314 1.517322 0.000000 4.624196 4.945583 2.831729 6.421955 5.196463 5.289522 4.390541 3.811391 3.836439 2.435282 2.571648 1.409850 0.000000 3.342964 5.636358 4.802377 8.461476 7.667058 7.471204 3.816586 2.471498 4.251607 1.395326 3.807827 2.444359 2.823657 0.000000 5.135628 6.193846 4.224039 6.043756 5.263081 5.034068 5.228740 4.299107 4.955947 2.809221 3.869372 2.453692 1.428417 2.438851 0.000000 4.601506 6.477951 5.037837 7.205518 6.617834 6.281645 4.992270 3.773083 5.117703 2.428546 4.350397 2.834952 2.466930 1.402507 1.421392 0.000000 6.551910 7.423923 5.143652 4.731901 4.286202 3.822584 6.649391 5.746255 6.257970 4.256863 5.070962 3.782998 2.500139 3.757792 1.447779 2.476563 0.000000 5.788773 5.273875 2.646029 5.574928 4.042851 4.386619 5.344496 5.044454 4.462860 3.791860 3.032890 2.520232 1.454066 4.275035 2.458647 3.770388 2.831168 0.000000 7.387246 7.613188 5.023835 3.595202 2.871650 2.541038 7.282545 6.602819 6.628893 5.136601 5.297496 4.306680 2.897063 4.932659 2.494367 3.784466 1.429734 2.450098 0.000000 5.697348 7.893019 6.444703 7.296629 7.117733 6.551491 6.274426 4.953173 6.511210 3.761038 5.800704 4.285642 3.791402 2.483146 2.482802 1.451215 2.847891 4.940455 4.277450 0.000000 7.325096 8.650987 6.500630 4.909412 5.046255 4.284678 7.621342 6.545080 7.405480 5.101360 6.327580 4.933435 3.790346 4.249486 2.480313 2.847040 1.421870 4.253031 2.472092 2.440737 0.000000 7.002043 6.594019 3.880942 4.226669 2.756297 3.033487 6.659616 6.248447 5.795265 4.893765 4.385820 3.755431 2.459744 5.092389 2.830684 4.251786 2.462572 1.353561 1.447866 5.123819 3.774217 0.000000 6.921387 8.828258 7.040160 6.325683 6.477119 5.735193 7.425911 6.175995 7.484843 4.870578 6.610266 5.111308 4.280041 3.717937 2.851973 2.442266 2.481761 5.124124 3.794296 1.354201 1.450839 4.943401 0.000000 8.752990 8.975244 6.316920 2.302944 2.333213 1.475420 8.690651 7.981569 8.020039 6.503760 6.687152 5.717590 4.308413 6.174518 3.769787 4.915035 2.438660 3.756290 1.412183 5.089060 2.812585 2.526538 4.263367 0.000000 8.703079 9.857405 7.527834 4.046509 4.738287 3.736135 8.973695 7.937904 8.663854 6.480814 7.518961 6.199860 4.949371 5.658850 3.769863 4.256407 2.449708 5.104066 2.842054 3.721094 1.409378 4.288792 2.485388 2.428583 0.000000 9.327105 9.996391 7.447428 2.666145 3.547186 2.445458 9.437654 8.558523 8.926317 7.069803 7.668152 6.520572 5.151177 6.471108 4.261135 5.098773 2.813544 4.905729 2.456230 4.862773 2.422359 3.808084 3.751827 1.410950 1.384630 0.000000 2.151319 2.572189 4.520489 11.763473 10.301982 10.603170 1.092475 2.289298 2.233766 3.558294 3.346477 3.976421 5.384764 4.739761 6.246300 5.973132 7.669279 6.270697 8.281534 7.221158 8.638156 7.604784 8.406637 9.693119 9.996222 10.459457 0.000000 2.150031 4.614052 5.218044 10.819494 9.674347 9.723489 2.271436 1.095384 3.549560 2.205355 3.824158 3.387610 4.556423 2.756509 4.853122 4.116053 6.268521 5.832368 7.225373 5.109708 6.925480 6.980199 6.393195 8.569434 8.326249 9.046511 2.654941 0.000000 2.560941 1.998844 2.590613 9.882254 8.505483 8.793289 2.184792 3.087060 1.122871 3.259807 2.219016 2.937336 4.037771 4.448859 5.062843 5.224427 6.298579 4.643471 6.669220 6.550788 7.400809 5.893907 7.481577 8.017183 8.625854 8.889482 2.948720 4.136784 0.000000 4.057598 2.645573 2.062389 8.886574 7.177409 7.674702 2.904161 3.252154 2.217123 3.028517 1.117951 2.163377 3.072802 4.301320 4.354646 4.851411 5.501643 3.365615 5.651910 6.284717 6.768951 4.675188 7.078802 7.014717 7.931250 8.033921 3.446529 3.963026 3.139365 0.000000 3.383242 6.226230 5.753906 9.366370 8.684033 8.423159 4.115499 2.658998 4.855444 2.157267 4.665344 3.429875 3.915507 1.091906 3.429710 2.162955 4.636540 5.366693 5.901473 2.706565 4.883384 6.158222 4.055353 7.074712 6.270849 7.224829 4.909756 2.591782 5.035865 5.118663 0.000000 4.000599 0.981018 3.266190 11.092821 9.342589 9.901283 2.629162 3.917541 2.008910 4.504156 2.691496 4.073147 5.253704 5.895949 6.510861 6.777935 7.752342 5.564097 7.934435 8.199382 8.986326 6.891524 9.154050 9.301585 10.200454 10.336412 2.483029 4.584091 2.857347 2.502950 6.456229 0.000000 5.848485 4.642498 1.946389 6.228054 4.458057 5.036507 5.178393 5.179238 4.097237 4.152887 2.666245 2.753962 2.198117 4.920521 3.450036 4.656014 3.931101 1.099989 3.444598 5.921343 5.352968 2.124124 6.195802 4.648204 6.177868 5.887784 6.005844 6.022202 4.347607 2.875574 5.996588 4.894911 0.000000 4.794000 2.317995 0.992263 8.741642 7.015381 7.608744 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8.683214 4.393015 5.628269 2.589689 2.452549 6.583652 2.669197 2.875774 0.000000 5.787298 8.413548 7.381297 8.435422 8.318792 7.675577 6.459193 5.041020 6.963619 4.110757 6.428583 4.940619 4.689841 2.705911 3.482392 2.190289 3.967184 5.935248 5.418346 1.095880 3.454960 6.225760 2.157720 6.200031 4.641887 5.882947 7.296759 4.990174 7.007500 6.773936 2.460998 8.646589 6.855131 8.225458 0.000000 7.966952 7.162989 4.414951 4.017747 2.089041 2.767074 7.505380 7.221455 6.497677 5.917180 5.108104 4.678444 3.461951 6.191515 3.936697 5.378612 3.460378 2.141939 2.185896 6.224736 4.689817 1.088906 5.948523 2.805347 4.968408 4.213271 8.408165 8.008187 6.515757 5.450262 7.269230 7.497160 2.458204 5.239741 7.296898 0.000000 7.899945 10.016845 8.381199 6.779620 7.263924 6.326436 8.436005 7.123509 8.608428 5.896910 7.767239 6.239914 5.416337 4.640716 3.967175 3.454924 3.482184 6.221461 4.697344 2.157958 2.187873 5.942791 1.095481 4.895677 2.697787 4.090768 9.365745 7.239563 8.575237 8.143175 4.792959 10.303770 7.292396 9.332958 2.502836 6.865839 0.000000 9.501235 10.949124 8.816050 4.712376 5.761438 4.603847 9.832360 8.696043 9.660493 7.285709 8.573234 7.164393 5.962001 6.296902 4.668190 4.903996 3.468642 6.217173 3.974810 4.080715 2.178631 5.418050 2.704715 3.433220 1.095069 2.163188 10.822835 8.998615 9.585413 8.960083 6.760546 11.275545 7.289141 9.805656 4.789196 6.050282 2.451830 0.000000 10.532215 11.184401 8.675975 2.284637 3.857721 2.581534 10.611812 9.724178 10.094599 8.234247 8.828286 7.672819 6.267805 7.596168 5.385087 6.205553 3.941850 5.925839 3.465002 5.882115 3.449371 4.716051 4.660964 2.159439 2.176936 1.092227 11.618299 10.212781 10.003899 9.204871 8.322862 11.533742 6.847479 9.633042 6.811424 4.900899 4.801424 2.514955 0.000000 0.4155892 0.1242508 0.0968838 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= 274 274 275 275 275 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16653 NPrTT= 87321 LenC2= 13966 LenP2D= 44736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 274 274 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1198.74138158036 -1198.80943580093 -0.068054220566 -1197.19834339949 1.611092401445 -1198.97502349632 -1.776680096833 -1199.09259260205 -0.117569105731 -1199.00781053233 0.084782069724 -1199.13775966454 -0.129949132212 -1199.17190395806 -0.034144293518 -1199.17568308820 -0.003779130143 -1199.17634465469 -0.000661566489 -1199.17638635948 -0.000041704793 -1199.17638630853 0.000000050955 -1199.17638547695 0.000000831579 -1199.17638427798 0.000001198966 -1199.17661095957 -0.000226681589 -1199.17663210808 -0.000021148506 -1199.17662901543 0.000003092644 -1199.17663247769 -0.000003462258 -1199.17663263038 -0.000000152691 -1199.17663265123 -0.000000020847 -1199.17663265238 -0.000000001150 -1199.17663265242 -0.000000000046 -1199.17663265245 -0.000000000021 -1199.17663265 23 1.195073559978e+03 -7.236252818484e+03 2.623951243124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97747166e+00 1.49632664e+00 -1.25092972e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 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 0.016189898 0.018657312 0.036021237 0.015853342 -0.027533239 0.004842596 -0.004689596 -0.021623191 0.013087901 -0.090405356 0.006241180 0.033031992 0.039294972 -0.081875626 -0.036939036 0.035959747 0.062108160 0.004037466 -0.005087134 -0.004142276 -0.006852513 -0.007176475 -0.003650111 -0.015877195 -0.009269823 0.011790010 0.002651217 0.008974876 0.001742331 -0.003743063 0.000413731 0.003266274 0.002963420 0.009148774 0.000087448 -0.003498946 -0.010004794 -0.012163204 0.000678407 0.000477706 0.004494615 -0.001227951 -0.012920375 -0.002159515 0.001504672 -0.006204204 0.015456763 0.002974932 0.012662906 -0.000841368 -0.001338321 0.025731946 -0.003275912 -0.005735434 0.006741011 -0.014024543 -0.002781144 0.024470153 -0.001831684 -0.003057692 0.004858253 0.015997932 0.000617345 -0.025498981 -0.009177391 0.001239446 -0.024130133 -0.004795147 0.002355081 -0.001908930 0.012851359 0.001841943 -0.001538948 0.006656277 0.000947889 -0.016131500 -0.007001579 0.001344394 0.002136971 -0.000408028 -0.004378843 0.001166480 0.000000279 -0.002182016 -0.004474427 0.004893613 -0.012758241 0.007473992 0.004986154 -0.000820363 0.001136783 0.002718304 -0.000458502 0.001371593 -0.000072935 -0.008527800 -0.004564768 0.007074259 0.002411764 0.003000688 0.001212211 -0.001986429 0.000919983 0.003014098 0.000059845 0.004790663 0.006843781 -0.000372154 -0.001399880 0.003016320 0.000406697 -0.001204754 0.002859252 0.000154108 0.003835610 -0.001392183 -0.000636706 0.090405356 0.016987754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1199.20311821838 -1199.20320462726 -0.000086408883 -1199.20319963194 0.000004995320 -1199.20320434365 -0.000004711706 -1199.20320367573 0.000000667923 -1199.20320202460 0.000001651123 -1199.20320059713 0.000001427472 -1199.20320313378 -0.000002536653 -1199.20336487246 -0.000161738680 -1199.20337616431 -0.000011291842 -1199.20337606512 0.000000099190 -1199.20337615965 -0.000000094533 -1199.20337617807 -0.000000018422 -1199.20337617969 -0.000000001619 -1199.20337617986 -0.000000000173 -1199.20337618001 -0.000000000148 -1199.20337617994 0.000000000073 -1199.20337618 17 1.193702276445e+03 -7.173740096668e+03 2.593459531831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V -18.804285 -18.794323 -18.788868 -18.787444 -18.779752 -14.201318 -9.989609 -9.986721 -9.984005 -9.982395 -9.973927 -9.952154 -9.951806 -9.946161 -9.945492 -9.945080 -9.942998 -9.942458 -9.942202 -9.933898 -9.933436 -9.932843 -9.931477 -9.930077 -9.913634 -9.913232 -1.096892 -0.986901 -0.974494 -0.945931 -0.939690 -0.839106 -0.810566 -0.782299 -0.766628 -0.744206 -0.720184 -0.708384 -0.698148 -0.682129 -0.653982 -0.634385 -0.613597 -0.595456 -0.587861 -0.570209 -0.561258 -0.552375 -0.514066 -0.499124 -0.494529 -0.491338 -0.475727 -0.474547 -0.463901 -0.456766 -0.452542 -0.446927 -0.444434 -0.433003 -0.421062 -0.410478 -0.407424 -0.405139 -0.395183 -0.391331 -0.385334 -0.376274 -0.367830 -0.363483 -0.352613 -0.351585 -0.341466 -0.331097 -0.327551 -0.326069 -0.313176 -0.304257 -0.287442 -0.279041 -0.275136 -0.271278 -0.257629 -0.249158 -0.247455 -0.245929 -0.239446 -0.228973 -0.224732 -0.205728 -0.136477 -0.095776 -0.085220 -0.059808 -0.039380 -0.025205 -0.011176 0.021895 0.034275 0.040103 0.048827 0.060451 0.063020 0.068612 0.085506 0.095508 0.102134 0.105882 0.107880 0.110547 0.118610 0.124547 0.135177 0.140558 0.145914 0.150739 0.152051 0.167703 0.170461 0.174498 0.181344 0.183305 0.197154 0.204974 0.208787 0.212963 0.215810 0.222496 0.229147 0.237064 0.242134 0.245312 0.253037 0.257904 0.262488 0.267473 0.271232 0.279481 0.285105 0.290129 0.296661 0.300098 0.304801 0.307879 0.310662 0.318319 0.318905 0.321660 0.325928 0.333650 0.336140 0.342358 0.347212 0.351705 0.353356 0.359203 0.360180 0.365283 0.369648 0.373444 0.376714 0.384521 0.390365 0.397210 0.400609 0.403685 0.415474 0.424587 0.425088 0.436040 0.445539 0.447128 0.455490 0.459535 0.470846 0.480602 0.489811 0.502099 0.511109 0.516460 0.527565 0.530852 0.538573 0.551232 0.559300 0.566847 0.571112 0.586417 0.591613 0.593169 0.607546 0.610085 0.626746 0.636103 0.642120 0.645962 0.650560 0.662727 0.664369 0.679613 0.685744 0.702107 0.711387 0.733167 0.744581 0.747818 0.768223 0.782991 0.796368 0.804140 0.811483 0.821832 0.832430 0.841218 0.844130 0.875401 0.886908 0.907665 0.924271 0.931978 0.934742 0.940516 0.948816 0.959556 0.961126 0.979752 0.997960 1.000699 1.005306 1.014956 1.035517 1.048156 1.053571 1.090799 1.106052 1.108078 1.123609 1.144667 1.175864 1.187287 1.194269 1.213017 1.221621 1.235853 1.247778 1.270228 1.277102 1.332150 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13279 0.85887 0.98307 0.96562 1.19378 1.08238 1.01359 0.39193 0.32178 0.32625 1.13237 0.85943 0.94745 0.91939 1.22645 1.12621 1.07778 0.45151 0.40530 0.29135 1.13233 0.85947 0.94184 0.92579 1.14390 0.99467 1.30567 0.40709 0.26513 0.50335 1.13276 0.85884 0.98980 0.93125 0.89227 1.35133 1.04424 0.20677 0.44304 0.36353 1.13274 0.85884 0.98864 0.93349 1.27084 0.98472 1.03689 0.39314 0.25364 0.36528 1.15967 0.83047 0.89247 0.65399 0.96192 0.97985 0.96282 0.10473 0.15968 0.28171 1.17439 0.81399 0.75657 0.56823 0.94216 0.83318 0.80065 0.16070 0.03222 0.08847 1.17437 0.81395 0.75121 0.64220 0.88087 0.93054 0.77236 0.06769 0.14311 0.11744 1.17445 0.81396 0.74565 0.56172 0.82491 0.76648 0.96149 0.03834 0.05770 0.25556 1.17431 0.81377 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0.94539 0.74271 0.13333 0.14398 0.23714 1.17436 0.81395 0.74990 0.58031 0.93745 0.92359 0.75886 0.18689 0.11867 0.24381 1.17435 0.81382 0.75633 0.42188 0.89917 0.81972 0.85566 -0.13602 -0.03433 0.22154 1.17435 0.81397 0.74881 0.57842 0.91674 0.94229 0.76487 0.07165 0.21263 0.24798 1.17437 0.81396 0.75294 0.59678 0.96997 0.91119 0.73821 0.15793 0.11283 0.21510 0.51306 0.24774 0.51490 0.23629 0.50896 0.18025 0.51054 0.27325 0.51477 0.22778 0.48618 0.17262 0.50582 0.16253 0.47170 0.14981 0.51523 0.23430 0.50744 0.18812 0.51503 0.23438 0.51455 0.23413 0.50629 0.20603 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 O O O O O 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 -0.270064 -0.437252 -0.479245 -0.213826 -0.218236 0.012680 -0.170558 -0.293729 -0.200253 0.373121 -0.200792 0.124492 0.236984 -0.722584 -0.001955 0.492633 0.048296 -0.407402 0.310327 -0.491351 0.492580 -0.457283 -0.487791 0.207894 -0.471707 -0.443275 0.239203 0.248809 0.310792 0.216209 0.257445 0.341194 0.331647 0.378490 0.250473 0.304445 0.250590 0.251319 0.287676 0.00000 2.20719593e+00 1.89419718e+00 -1.40502540e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6101 4.8146 -3.5712 8.2102 -160.4144 -142.5104 -150.0204 -27.0951 -18.9434 2.1412 -9.4327 8.4713 0.9613 -27.0951 -18.9434 2.1412 164.6730 77.5962 0.0607 35.1506 91.1291 -109.3807 13.5321 -15.2224 -7.8363 3.6479 -10715.2700 -2885.1957 -251.0171 -716.3198 -310.9095 -133.4393 -22.0846 151.8837 -47.0750 -2322.5244 -1665.0503 -575.8100 75.4381 -46.9004 -3.5594 0 -1199.2033762 5.165E-9 6.773E-5 -7.0129702,6.2982322,0.7147379,-20.1445794,-14.0839841,1.5919257 C01 [X(C20H13N1O5)] 2.2071959 1.8941972 -1.4050254 @ -0.000064706 -0.000011238 -0.000141635 -0.000052406 0.000059213 -0.000002988 -0.000077408 0.000073481 -0.000018199 0.000016505 0.000011503 -0.000033923 -0.000046715 -0.000025015 -0.000010854 -0.000067365 -0.000132155 0.000082553 -0.000196978 -0.000022911 0.000096042 0.000309536 0.000062124 0.000033181 0.000104274 -0.000072917 -0.000011833 -0.000113966 -0.000011778 0.000051218 -0.000041943 0.000003419 -0.000003123 0.000034020 0.000013610 -0.000040036 -0.000015278 -0.000014442 0.000024172 0.000018192 -0.000034452 0.000004345 0.000015593 0.000008093 0.000010420 0.000004625 0.000006972 0.000000621 0.000012958 0.000034707 0.000006229 0.000049072 0.000067934 -0.000014876 -0.000072041 -0.000167393 0.000000937 -0.000022468 -0.000011512 0.000005739 -0.000063829 -0.000003423 0.000001042 0.000025676 -0.000002287 -0.000016627 0.000031186 -0.000008685 -0.000001862 0.000203246 0.000364721 -0.000008343 0.000070126 0.000023594 0.000003560 -0.000086634 -0.000155946 -0.000004081 0.000010431 0.000005275 -0.000003514 -0.000072746 -0.000011651 -0.000038471 0.000000522 -0.000024296 0.000007524 0.000014501 -0.000013574 -0.000000113 -0.000000753 -0.000011093 -0.000003656 0.000020252 0.000010794 0.000013985 0.000009436 -0.000029687 0.000002979 0.000019991 0.000018653 -0.000000147 -0.000009924 -0.000009673 0.000000336 0.000010174 0.000010835 0.000005689 0.000010950 -0.000006940 -0.000000620 0.000004167 -0.000005573 -0.000000991 0.000009727 0.000011713 0.000005320 334.21769999999975 AuxInfo=1/0/N:23,20,25,22,18,26,14,21,16,19,13,10,24,17,15,12,11,9,8,7,6,3,2,4,5,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:39OOOO1O1NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s3s9;s10s11;s12;s10;s13;s14s15;s15;s13;s17;s16;s17;s18s19;s20s21;s6s19;s21;s24s25;s7;s8;s9;s11;s14;s2;s18;s3;s20;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000186463 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:23,20,25,22,18,26,14,21,16,19,13,10,24,17,15,12,11,9,8,7,6,3,2,4,5,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:39OOOO1O1NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s3s9;s10s11;s12;s10;s13;s14s15;s15;s13;s17;s16;s17;s18s19;s20s21;s6s19;s21;s24s25;s7;s8;s9;s11;s14;s2;s18;s3;s20;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31743.inp" -scrdir="/scratch/" chk=000186463-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 000186463 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 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| 0.000356 0.000071 0.044882 0.007253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.320347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2187.3748958254 286 676 286 90 90 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 39 39 39 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 0 334.21769999999975 AuxInfo=1/0/N:23,20,25,22,18,26,14,21,16,19,13,10,24,17,15,12,11,9,8,7,6,3,2,4,5,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:39OOOO1O1NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s3s9;s10s11;s12;s10;s13;s14s15;s15;s13;s17;s16;s17;s18s19;s20s21;s6s19;s21;s24s25;s7;s8;s9;s11;s14;s2;s18;s3;s20;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.707680 0.000000 4.679421 2.762542 0.000000 11.113290 11.030997 8.323221 0.000000 9.914355 9.247408 6.496290 2.271126 0.000000 9.969505 9.777863 7.071482 1.297118 1.295552 0.000000 1.503679 2.508160 3.794952 10.976946 9.527468 9.757601 0.000000 1.541137 3.830907 4.296176 10.358852 9.120770 9.181839 1.494395 0.000000 2.546687 1.477855 2.422340 10.170626 8.573743 8.936289 1.522766 2.565254 0.000000 2.581505 4.324937 3.776454 8.889551 7.739406 7.730182 2.583121 1.492801 2.913567 0.000000 3.513514 2.456460 1.463307 8.835153 7.169788 7.571510 2.552596 2.892718 1.555074 2.519846 0.000000 3.420481 3.843076 2.511456 7.994545 6.617143 6.775046 3.004089 2.549257 2.574954 1.429316 1.535558 0.000000 4.706508 5.034204 2.993089 6.568560 5.285633 5.359691 4.434783 3.851124 3.876142 2.468756 2.629273 1.435800 0.000000 3.437060 5.723477 4.960377 8.590478 7.773023 7.535297 3.831704 2.483423 4.290469 1.408059 3.833900 2.467125 2.847132 0.000000 5.233082 6.307524 4.430248 6.156303 5.348298 5.077960 5.279070 4.341584 5.020859 2.849948 3.938846 2.496416 1.449417 2.460082 0.000000 4.701522 6.593548 5.247901 7.320370 6.722111 6.335540 5.030673 3.802724 5.184634 2.462825 4.410977 2.880424 2.501953 1.413482 1.442416 0.000000 6.643074 7.540564 5.361264 4.835517 4.371135 3.858599 6.698425 5.784235 6.326246 4.293173 5.145272 3.822641 2.517351 3.774702 1.443469 2.489502 0.000000 5.854439 5.357892 2.779808 5.737340 4.134826 4.471281 5.393326 5.085078 4.497522 3.820791 3.101272 2.538352 1.447572 4.292452 2.467485 3.796883 2.845364 0.000000 7.493000 7.739937 5.233218 3.701368 2.934174 2.568755 7.355563 6.664725 6.710583 5.193562 5.391339 4.360519 2.924916 4.972171 2.512796 3.822652 1.451471 2.472649 0.000000 5.786573 8.004322 6.664625 7.397039 7.225278 6.599594 6.298701 4.966992 6.575087 3.783184 5.853940 4.323899 3.823211 2.486021 2.500661 1.443554 2.871524 4.967742 4.322646 0.000000 7.425655 8.788035 6.750148 4.988335 5.143688 4.314576 7.676046 6.585242 7.492905 5.144527 6.415326 4.988605 3.828059 4.268026 2.492541 2.854627 1.445446 4.290736 2.512370 2.454604 0.000000 7.099818 6.713797 4.057040 4.359769 2.820462 3.088492 6.738439 6.315291 5.869478 4.950123 4.484504 3.805862 2.482771 5.130426 2.847918 4.289988 2.474649 1.383793 1.444960 5.162061 3.808016 0.000000 7.031506 8.965377 7.288289 6.389275 6.568209 5.756535 7.478089 6.216783 7.574176 4.916917 6.690061 5.168537 4.320996 3.744735 2.871939 2.454275 2.500971 5.157782 3.829517 1.380736 1.442849 4.975136 0.000000 8.875009 9.135697 6.561909 2.378912 2.406346 1.480880 8.786063 8.059537 8.132275 6.576663 6.811311 5.794614 4.359535 6.221811 3.798334 4.954364 2.465689 3.813982 1.436490 5.129192 2.838327 2.560006 4.281105 0.000000 8.814398 10.009590 7.790497 4.087898 4.824353 3.744832 9.043299 7.991497 8.766474 6.536746 7.622355 6.266344 4.995241 5.690258 3.790920 4.276859 2.478333 5.151031 2.879762 3.748961 1.422243 4.323128 2.486773 2.440531 0.000000 9.451051 10.162213 7.711739 2.694675 3.622714 2.440826 9.528388 8.631967 9.043065 7.142129 7.790895 6.600238 5.206919 6.518052 4.293203 5.136098 2.850098 4.964817 2.493845 4.904599 2.450330 3.846531 3.767816 1.416912 1.396950 0.000000 2.198056 2.633694 4.517572 11.962491 10.440414 10.724776 1.098432 2.261261 2.243754 3.541027 3.341038 3.985903 5.420862 4.728162 6.280091 5.985983 7.701847 6.321812 8.344354 7.213947 8.670048 7.682558 8.429888 9.778430 10.044115 10.534244 0.000000 2.193590 4.650037 5.272333 11.001959 9.834169 9.842661 2.246348 1.096839 3.536327 2.213403 3.825791 3.423459 4.616525 2.758317 4.905138 4.139153 6.315800 5.901985 7.303986 5.107028 6.963843 7.071737 6.423223 8.660259 8.379143 9.126079 2.593966 0.000000 2.569439 2.045952 2.631006 10.061243 8.569429 8.877414 2.160917 3.047823 1.102008 3.232598 2.180084 2.882964 4.010173 4.469028 5.083830 5.268243 6.327006 4.593010 6.699326 6.607884 7.463380 5.896326 7.559769 8.081838 8.703458 8.970791 2.961852 4.095096 0.000000 4.024898 2.677688 2.111187 9.206741 7.450139 7.918947 2.806008 3.117425 2.167463 2.927249 1.119661 2.152492 3.153231 4.202144 4.395307 4.821029 5.571573 3.554161 5.794965 6.232838 6.821300 4.879310 7.079449 7.192409 8.016898 8.177169 3.317647 3.816886 3.079815 0.000000 3.476592 6.310248 5.907171 9.489951 8.793798 8.486023 4.122547 2.663420 4.893795 2.166516 4.685903 3.454256 3.943868 1.096790 3.454064 2.170859 4.656570 5.389121 5.944634 2.705148 4.899649 6.200229 4.080443 7.121946 6.299938 7.270301 4.884178 2.566941 5.071536 4.987536 0.000000 4.063223 0.992708 3.217194 11.401815 9.558766 10.124215 2.658840 3.932583 2.037059 4.542304 2.735218 4.137446 5.358031 5.942375 6.618375 6.862571 7.867659 5.696700 8.080175 8.267802 9.106913 7.053945 9.256701 9.481534 10.341238 10.506852 2.487041 4.578398 2.882515 2.533653 6.484306 0.000000 5.894885 4.711757 1.987751 6.389750 4.540574 5.120875 5.228470 5.220892 4.112866 4.175373 2.731798 2.758850 2.182523 4.932410 3.451822 4.675689 3.935138 1.089952 3.454530 5.938852 5.380449 2.142081 6.220005 4.697801 6.214948 5.937808 6.071980 6.102510 4.249953 3.151464 6.014106 5.049149 0.000000 4.857178 2.165116 0.996681 9.185190 7.293090 7.944132 3.848647 4.663973 2.374460 4.429750 1.982860 3.317731 3.967848 5.710404 5.396719 6.134408 6.354145 3.751848 6.204503 7.563092 7.737381 4.985299 8.242344 7.509080 8.780722 8.683214 4.393015 5.628270 2.589690 2.452550 6.583653 2.669197 2.875774 0.000000 5.787299 8.413548 7.381297 8.435422 8.318793 7.675578 6.459194 5.041020 6.963620 4.110758 6.428583 4.940620 4.689841 2.705912 3.482392 2.190289 3.967184 5.935248 5.418346 1.095880 3.454960 6.225761 2.157720 6.200031 4.641886 5.882948 7.296760 4.990174 7.007501 6.773936 2.460999 8.646590 6.855131 8.225459 0.000000 7.966952 7.162988 4.414951 4.017747 2.089042 2.767074 7.505380 7.221455 6.497678 5.917180 5.108104 4.678444 3.461951 6.191515 3.936698 5.378612 3.460379 2.141939 2.185897 6.224737 4.689817 1.088906 5.948523 2.805347 4.968408 4.213271 8.408164 8.008187 6.515757 5.450262 7.269230 7.497160 2.458204 5.239741 7.296899 0.000000 7.899945 10.016845 8.381198 6.779620 7.263924 6.326437 8.436006 7.123509 8.608428 5.896911 7.767240 6.239915 5.416337 4.640716 3.967175 3.454924 3.482184 6.221461 4.697344 2.157958 2.187874 5.942792 1.095481 4.895677 2.697787 4.090768 9.365745 7.239563 8.575238 8.143176 4.792960 10.303770 7.292397 9.332959 2.502835 6.865840 0.000000 9.501235 10.949124 8.816050 4.712375 5.761438 4.603846 9.832360 8.696043 9.660494 7.285709 8.573234 7.164394 5.962000 6.296901 4.668190 4.903996 3.468642 6.217173 3.974810 4.080715 2.178630 5.418050 2.704715 3.433220 1.095069 2.163188 10.822835 8.998615 9.585413 8.960083 6.760547 11.275545 7.289141 9.805656 4.789196 6.050281 2.451830 0.000000 10.532215 11.184401 8.675975 2.284638 3.857722 2.581534 10.611812 9.724177 10.094599 8.234247 8.828286 7.672819 6.267804 7.596167 5.385086 6.205553 3.941849 5.925839 3.465002 5.882114 3.449370 4.716051 4.660964 2.159439 2.176936 1.092227 11.618299 10.212780 10.003899 9.204872 8.322862 11.533742 6.847479 9.633042 6.811423 4.900900 4.801424 2.514954 0.000000 C20H13NO5 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 0 334.21769999999975 AuxInfo=1/0/N:23,20,25,22,18,26,14,21,16,19,13,10,24,17,15,12,11,9,8,7,6,3,2,4,5,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,24.1,25.1/rA:39OOOO1O1NCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s3s9;s10s11;s12;s10;s13;s14s15;s15;s13;s17;s16;s17;s18s19;s20s21;s6s19;s21;s24s25;s7;s8;s9;s11;s14;s2;s18;s3;s20;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155892 0.1242508 0.0968838 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= 16653 NPrTT= 87321 LenC2= 13966 LenP2D= 44736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 274 274 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1198.76188639980 -1198.81040648826 -0.048520088460 -1196.90109957154 1.909306916722 -1198.90762588342 -2.006526311885 -1199.10293181137 -0.195305927942 -1198.85689123421 0.246040577154 -1199.15023567298 -0.293344438770 -1199.19297121277 -0.042735539793 -1199.19994930622 -0.006978093449 -1199.20303846376 -0.003089157537 -1199.20321611328 -0.000177649522 -1199.20321950987 -0.000003396590 -1199.20322222534 -0.000002715472 -1199.20322308309 -0.000000857748 -1199.20322525756 -0.000002174467 -1199.20322836707 -0.000003109513 -1199.20323211916 -0.000003752092 -1199.20333389071 -0.000101771544 -1199.20335166530 -0.000017774591 -1199.20335156454 0.000000100760 -1199.20335165937 -0.000000094830 -1199.20335167559 -0.000000016221 -1199.20335167601 -0.000000000422 -1199.20335167613 -0.000000000123 -1199.20335167621 -0.000000000071 -1199.20335167614 0.000000000065 -1199.20335168 26 1.193702413540e+03 -7.173740443853e+03 2.593459782812e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267916 IEndB= 267916 NGot= 402653184 MDV= 402483991 LenX= 402483991 LenY= 402401754 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 2.73D+03 4.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.12D+03 7.32D+00. 117 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 4.52D+00 1.29D-01. 117 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 4.02D-03 5.64D-03. 108 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.11D-06 7.17D-05. 26 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.05D-10 8.58D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.25D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 605 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.308 15.728 283.051 -14.262 2.966 107.443 1157.466 79.982 685.793 -57.778 19.018 194.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7444.200S Mon Oct 9 12:39:09 2017 -18.80429 -18.79433 -18.78887 -18.78744 -18.77975 -14.20132 -9.98961 -9.98672 -9.98401 -9.98240 -9.97392 -9.95214 -9.95180 -9.94616 -9.94548 -9.94508 -9.94299 -9.94245 -9.94220 -9.93390 -9.93343 -9.93284 -9.93147 -9.93007 -9.91363 -9.91323 -1.09689 -0.98690 -0.97450 -0.94593 -0.93969 -0.83910 -0.81056 -0.78230 -0.76662 -0.74420 -0.72018 -0.70838 -0.69815 -0.68213 -0.65398 -0.63438 -0.61360 -0.59546 -0.58786 -0.57021 -0.56126 -0.55237 -0.51406 -0.49912 -0.49453 -0.49134 -0.47573 -0.47455 -0.46390 -0.45676 -0.45254 -0.44693 -0.44443 -0.43300 -0.42106 -0.41047 -0.40742 -0.40514 -0.39518 -0.39133 -0.38533 -0.37627 -0.36783 -0.36348 -0.35261 -0.35158 -0.34146 -0.33110 -0.32755 -0.32607 -0.31317 -0.30426 -0.28744 -0.27904 -0.27514 -0.27128 -0.25763 -0.24916 -0.24745 -0.24593 -0.23944 -0.22897 -0.22473 -0.20572 -0.13647 -0.09577 -0.08521 -0.05981 -0.03938 -0.02520 -0.01118 0.02190 0.03428 0.04011 0.04883 0.06045 0.06302 0.06862 0.08551 0.09551 0.10214 0.10589 0.10788 0.11055 0.11861 0.12455 0.13518 0.14056 0.14592 0.15074 0.15205 0.16771 0.17046 0.17450 0.18135 0.18331 0.19716 0.20498 0.20879 0.21296 0.21581 0.22250 0.22915 0.23708 0.24214 0.24531 0.25305 0.25791 0.26249 0.26748 0.27125 0.27948 0.28511 0.29014 0.29667 0.30011 0.30481 0.30789 0.31066 0.31832 0.31891 0.32166 0.32593 0.33365 0.33614 0.34236 0.34722 0.35171 0.35336 0.35920 0.36018 0.36528 0.36965 0.37345 0.37672 0.38453 0.39038 0.39721 0.40061 0.40370 0.41549 0.42460 0.42509 0.43604 0.44554 0.44713 0.45549 0.45954 0.47085 0.48061 0.48981 0.50212 0.51112 0.51647 0.52757 0.53086 0.53858 0.55124 0.55929 0.56685 0.57111 0.58642 0.59161 0.59317 0.60755 0.61008 0.62675 0.63611 0.64212 0.64596 0.65056 0.66273 0.66437 0.67961 0.68575 0.70211 0.71139 0.73317 0.74460 0.74783 0.76823 0.78300 0.79637 0.80414 0.81148 0.82185 0.83243 0.84121 0.84413 0.87540 0.88692 0.90766 0.92428 0.93197 0.93474 0.94052 0.94882 0.95955 0.96112 0.97975 0.99795 1.00070 1.00530 1.01495 1.03551 1.04815 1.05357 1.09080 1.10605 1.10809 1.12362 1.14468 1.17590 1.18730 1.19428 1.21301 1.22160 1.23585 1.24778 1.27025 1.27710 1.33216 1.37043 1.37494 1.38060 1.39795 1.41923 1.44203 1.51759 1.58460 1.63242 1.66961 1.74879 1.78574 22.22734 22.43260 22.48226 22.49944 22.51916 22.55687 22.57889 22.58577 22.60667 22.61916 22.63297 22.65116 22.68166 22.71384 22.74085 22.75243 22.76347 22.77499 22.78705 22.81543 31.35398 41.46047 41.46552 41.47580 41.52907 41.56697 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 O O O O O 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 -0.270075 -0.437241 -0.479253 -0.213827 -0.218238 0.012684 -0.170532 -0.293711 -0.200342 0.372984 -0.200823 0.124702 0.237134 -0.722583 -0.001953 0.492585 0.048337 -0.407493 0.310271 -0.491325 0.492669 -0.457277 -0.487849 0.207899 -0.471763 -0.443327 0.239205 0.248792 0.310812 0.216185 0.257431 0.341201 0.331670 0.378501 0.250474 0.304445 0.250602 0.251335 0.287689 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 25 26 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.270075 -0.096039 -0.100752 -0.213827 -0.218238 0.012684 0.068673 -0.044919 0.110471 0.372984 0.015363 0.124702 0.237134 -0.465152 -0.001953 0.492585 0.048337 -0.075823 0.310271 -0.240851 0.492669 -0.152832 -0.237246 0.207899 -0.220428 -0.155638 0.00000 2.22011588e+00 1.88532035e+00 -1.39678523e+00 4.61307992e+02 1.57281939e+01 2.83051257e+02 -1.42622479e+01 2.96570350e+00 1.07442961e+02 -2.9944 0.0005 0.0007 0.0008 6.5783 7.3252 27.0858 31.8527 43.3586 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0796 31.8321 43.3496 66.6307 78.1214 122.6149 138.2195 204.6243 209.4742 218.4932 239.5826 259.5362 282.7448 297.2303 304.5155 321.3443 332.1402 335.5102 376.4644 385.9491 404.9230 430.4026 455.2227 482.1783 487.7336 507.8738 512.3419 528.8303 533.7466 547.4282 560.4211 562.1251 576.2968 588.1481 630.2570 656.8086 683.1297 687.3002 706.1829 716.3825 732.1845 738.4816 780.0819 788.1234 812.7314 816.2351 826.9635 845.0275 866.7822 871.9678 883.2628 920.3193 926.0381 947.1042 982.9382 995.8726 1003.4698 1009.6425 1025.0746 1026.4780 1029.6700 1068.8274 1104.1185 1115.1356 1130.7442 1158.8541 1164.3166 1176.4948 1185.9771 1194.0957 1205.8466 1211.8534 1223.9000 1238.2525 1253.8543 1255.6625 1282.2965 1310.9336 1319.1614 1334.0719 1344.4374 1346.5051 1365.0563 1376.8425 1385.2077 1395.0694 1408.8409 1419.0157 1425.1162 1432.5953 1467.6943 1485.1794 1499.7007 1554.7952 1571.3862 1608.9285 1611.1563 1631.6038 2861.7803 3082.1580 3091.2952 3113.1760 3125.3233 3128.4068 3145.2304 3152.2450 3188.3018 3190.5509 3213.9449 3466.9375 3536.8450 14.2632 7.6912 6.0816 6.4586 6.1793 7.5985 6.7538 5.3573 5.4880 5.6530 5.6103 5.8064 7.0848 5.6352 5.5969 5.3816 2.4503 1.8420 5.5799 6.3949 4.7105 5.5317 6.1149 4.2399 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