Gaussian 09 GINC-KIMIK2026 CBGUSER 000267078 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 427.1066609999997 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,12,14,13,15,25,26,23,24,27,16,9,10,11,1,8,5,6,7,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.4/rA:45BrP4O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s5;s6;s4s7s8;s9;s10;s9;s10;s8;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s1s25s26;s5;s6;s7;s12;s13;s14;s15;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30769.inp" -scrdir="/scratch/" chk=000267078.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267078 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 79 31 16 16 14 14 14 14 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 78.9183361 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 1 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 1 2 2 2 2 4 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 3 5 6 7 11 9 28 10 29 11 30 11 16 35 12 14 13 15 17 31 18 32 19 33 20 34 23 24 21 36 22 37 21 38 22 39 40 41 25 42 26 43 27 44 27 45 1.9067 1.4816 1.7386 1.7285 1.7978 1.2387 1.4319 1.0439 1.4232 1.0411 1.3931 1.0239 1.4034 1.4326 1.0229 1.4109 1.409 1.414 1.4082 1.3955 1.0869 1.3942 1.0863 1.3944 1.0961 1.3948 1.0962 1.4114 1.4054 1.3977 1.0897 1.3981 1.0898 1.3995 1.0905 1.3988 1.0906 1.0867 1.086 1.3947 1.0881 1.3953 1.0965 1.398 1.0923 1.3975 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 9 2 2 10 2 2 11 11 11 16 5 5 12 6 6 13 4 4 7 9 9 17 10 10 18 9 9 19 10 10 20 8 8 23 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 25 16 16 26 23 23 27 24 24 27 1 1 25 2 2 2 2 2 2 5 5 5 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 25 25 25 26 26 26 27 27 27 5 6 7 6 7 7 9 28 28 10 29 29 11 30 30 16 35 35 12 14 14 13 15 15 7 8 8 17 31 31 18 32 32 19 33 33 20 34 34 23 24 24 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 25 42 42 26 43 43 27 44 44 27 45 45 25 26 26 116.5385 117.7587 106.272 103.9148 106.0292 105.2717 119.3198 117.5891 113.9485 124.9584 119.1848 115.561 111.6007 122.8865 125.5004 124.9909 118.7585 116.2492 118.1821 121.672 120.0644 116.71 123.3281 119.9591 115.0436 125.5755 119.3803 119.6113 120.5447 119.8422 119.6184 120.5761 119.8052 119.288 121.2364 119.4725 119.2688 121.7542 118.976 116.9344 122.52 120.5455 120.5225 119.539 119.9384 120.6224 119.4907 119.8869 120.9 119.2943 119.8051 121.0685 119.1555 119.7759 119.6118 120.2395 120.1482 119.4626 120.2873 120.25 119.5239 121.0766 119.3995 119.5015 120.6094 119.8891 119.5339 119.7658 120.7003 119.6794 119.6068 120.7138 119.3287 119.4556 121.2157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 7 7 3 3 5 5 7 7 3 3 5 5 6 6 2 2 28 28 2 2 29 29 2 2 30 30 16 16 35 35 11 11 35 35 5 5 14 14 5 5 12 12 6 6 15 15 6 6 13 13 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 8 8 24 24 8 8 23 23 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 42 42 16 16 43 43 23 23 44 44 24 24 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 28 9 28 9 28 10 29 10 29 10 29 11 30 11 30 11 30 12 14 12 14 13 15 13 15 4 8 4 8 4 7 4 7 23 24 23 24 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 25 42 25 42 26 43 26 43 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41 27 44 27 44 27 45 27 45 1 26 1 26 1 25 1 25 -42.2796 172.7598 -173.585 41.4543 75.7125 -69.2481 6.6107 -179.9259 137.1949 -49.3417 -111.5492 61.9142 179.6833 -1.536 55.0634 -126.156 -54.6801 124.1006 -142.1931 41.0888 3.9729 -172.7452 172.665 -7.9523 -1.01 178.3727 -0.2777 179.9976 -179.0199 1.2554 0.0207 179.7141 -179.5182 0.1751 -179.6781 0.3783 -0.1287 179.9277 -176.4789 3.0274 0.2938 179.8001 176.7155 -2.6458 0.0581 -179.3031 179.2817 -0.5117 -0.123 -179.9163 -179.3172 0.3322 0.0463 179.6957 -0.5378 179.5929 179.9524 0.0831 0.1773 -179.8493 179.9723 -0.0543 -0.1718 -179.8793 179.2008 -0.5067 -0.0232 179.8845 -179.6824 0.2253 -179.9363 0.0624 0.0085 -179.9929 179.9314 -0.0653 -0.0102 179.9931 0.4263 -179.8269 -179.7049 0.0419 -0.1538 179.9729 179.8729 -0.0004 -0.0675 -179.8145 179.6385 -0.1085 0.076 179.9494 -179.8311 0.0422 -0.0058 179.9959 179.9956 -0.0027 0.0091 -179.9895 -179.9941 0.0073 -179.9928 0.0049 0.0054 -179.9969 179.9912 -0.0065 -0.0103 179.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 270 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 45 45 45 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= 20301 NPrTT= 102531 LenC2= 16609 LenP2D= 49689. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 6.48D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00258 0.00416 0.00589 0.00881 0.01271 0.01290 0.01407 0.01458 0.01522 0.01643 0.01766 0.01775 0.01952 0.01983 0.01994 0.01999 0.02040 0.02048 0.02054 0.02081 0.02093 0.02099 0.02104 0.02109 0.02110 0.02113 0.02116 0.02122 0.02128 0.02129 0.02134 0.02136 0.02138 0.02138 0.02141 0.02146 0.02313 0.02556 0.05356 0.07743 0.09253 0.09954 0.13232 0.14928 0.15171 0.15811 0.15957 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16012 0.16020 0.16056 0.16083 0.18061 0.18698 0.21238 0.21946 0.21961 0.21997 0.22003 0.22016 0.22413 0.22663 0.23015 0.23403 0.23572 0.23788 0.24139 0.24579 0.24998 0.25337 0.25825 0.26619 0.31126 0.32944 0.33508 0.34131 0.34152 0.34481 0.34535 0.34735 0.34759 0.34835 0.34859 0.34995 0.35115 0.35186 0.35210 0.35259 0.35284 0.37060 0.40283 0.40790 0.40901 0.41073 0.41245 0.41413 0.41541 0.41675 0.41892 0.42129 0.43753 0.43836 0.44061 0.44239 0.44595 0.44688 0.45134 0.45277 0.45506 0.45984 0.46024 0.46091 0.46431 0.46520 0.47067 0.48862 0.56189 0.63685 0.86957 RFO step: Lambda=-2.21846748D-08. 1 2 3 0.00177575 0.00000142 0.00000000 0.00000059 0.00000011 0.00000011 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 R47 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 3.70967 3.01203 3.28509 3.26189 3.38287 2.40941 2.69140 1.93347 2.68739 1.95190 2.64955 1.93545 2.63157 2.69336 1.93175 2.68456 2.68522 2.68540 2.68452 2.66612 2.07337 2.66576 2.07271 2.66693 2.06987 2.66623 2.07000 2.68421 2.68256 2.67257 2.07083 2.67239 2.07108 2.67262 2.07117 2.67246 2.07089 2.06914 2.06908 2.66259 2.07358 2.66739 2.06166 2.66484 2.06622 2.66282 2.06686 2.01784 2.12079 1.85697 1.77451 1.87551 1.79572 2.21689 2.00825 2.05151 2.21554 1.97971 2.08729 2.18267 1.98059 2.11771 2.23310 2.03873 2.01088 2.07240 2.12263 2.08814 2.06291 2.13200 2.08827 2.11941 2.17271 1.99107 2.09595 2.09199 2.09523 2.09472 2.09068 2.09779 2.08687 2.08982 2.10573 2.08725 2.09800 2.09762 2.04303 2.15321 2.08695 2.10335 2.08302 2.09679 2.10491 2.08179 2.09649 2.11200 2.07798 2.09303 2.11241 2.07692 2.09383 2.07989 2.10063 2.10262 2.07878 2.10174 2.10266 2.10694 2.09965 2.07659 2.08860 2.08793 2.10663 2.07788 2.09780 2.10750 2.09495 2.08701 2.10122 2.08371 2.08844 2.11103 -0.80912 2.45908 3.14050 0.12552 1.26113 -1.75386 -0.69295 2.48769 1.57815 -1.52439 -2.76433 0.41631 -2.95331 0.11737 1.15872 -2.05378 -0.70580 2.36488 -2.79965 0.34636 0.21259 -2.92459 -3.03990 0.10080 0.06048 -3.08200 0.23417 -2.90937 -2.83127 0.30838 0.12736 -3.01221 -2.97913 0.16448 3.10534 -0.03622 -0.07088 3.07074 -3.13571 0.01105 0.00156 -3.13486 -3.13302 0.05052 0.01302 -3.08662 3.13633 -0.00485 -0.00439 3.13761 -3.13229 0.03656 0.00840 -3.10594 -0.01512 3.13516 3.12130 -0.01161 -0.00298 3.14045 3.13820 -0.00155 -0.01439 -3.13561 3.08487 -0.03636 -0.00516 -3.13931 3.10918 -0.02497 -3.13907 0.00001 0.00249 3.14158 3.13506 -0.01492 -0.00650 3.12670 0.01382 -3.13731 -3.13653 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0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00080 0.00058 0.00071 0.00050 0.00083 0.00062 -0.00086 -0.00085 -0.00092 -0.00092 -0.00073 -0.00072 0.00050 0.00056 0.00047 0.00054 0.00058 0.00065 0.00004 -0.00009 0.00024 0.00011 0.00083 0.00134 0.00082 0.00133 -0.00030 -0.00025 -0.00036 -0.00031 -0.00015 -0.00020 -0.00023 -0.00028 -0.00028 -0.00027 -0.00019 -0.00019 -0.00007 -0.00006 0.00005 0.00006 0.00006 0.00001 -0.00007 -0.00012 0.00039 0.00033 -0.00011 -0.00017 -0.00033 -0.00026 0.00019 0.00027 0.00002 0.00001 0.00001 0.00001 -0.00011 0.00000 -0.00006 0.00005 0.00002 0.00004 0.00006 0.00008 -0.00004 -0.00004 -0.00012 -0.00012 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00009 0.00002 0.00010 -0.00007 -0.00002 -0.00007 -0.00002 0.00026 0.00006 0.00015 -0.00005 0.00005 0.00000 0.00003 -0.00002 -0.00018 0.00002 -0.00018 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00005 -0.00004 0.00002 0.00012 0.00003 -0.00001 0.00002 0.00006 -0.00002 -0.00011 0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00016 -0.00015 -0.00006 0.00028 -0.00014 0.00020 -0.00019 0.00000 -0.00020 0.00010 0.00008 0.00018 -0.00024 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00009 0.00004 0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00092 0.00082 0.00081 0.00070 0.00089 0.00079 -0.00145 -0.00095 -0.00147 -0.00097 -0.00123 -0.00073 0.00012 0.00022 0.00012 0.00022 0.00015 0.00024 -0.00015 -0.00023 -0.00005 -0.00013 0.00231 0.00267 0.00179 0.00214 -0.00017 -0.00009 -0.00026 -0.00018 -0.00005 -0.00012 -0.00028 -0.00035 -0.00055 -0.00062 -0.00032 -0.00039 -0.00004 -0.00006 0.00003 0.00002 0.00002 -0.00007 -0.00005 -0.00015 0.00033 0.00031 -0.00001 -0.00003 -0.00018 -0.00020 0.00017 0.00016 0.00002 0.00002 0.00004 0.00003 -0.00019 -0.00005 -0.00017 -0.00003 0.00002 0.00002 0.00011 0.00011 -0.00013 -0.00008 -0.00011 -0.00006 -0.00008 -0.00007 -0.00002 -0.00001 0.00007 0.00014 0.00000 0.00008 -0.00006 -0.00001 -0.00005 -0.00001 0.00023 0.00010 0.00009 -0.00005 0.00004 0.00000 0.00004 -0.00001 -0.00007 0.00006 -0.00013 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00006 -0.00008 -0.00004 0.00000 -0.00005 -0.00001 0.00003 -0.00001 0.00004 0.00001 3.70969 3.01198 3.28505 3.26191 3.38299 2.40945 2.69139 1.93349 2.68746 1.95187 2.64944 1.93546 2.63162 2.69334 1.93175 2.68457 2.68520 2.68539 2.68453 2.66611 2.07337 2.66577 2.07271 2.66694 2.06987 2.66624 2.07001 2.68422 2.68257 2.67258 2.07083 2.67240 2.07108 2.67262 2.07116 2.67246 2.07089 2.06915 2.06909 2.66260 2.07358 2.66739 2.06166 2.66484 2.06622 2.66282 2.06686 2.01778 2.12095 1.85682 1.77446 1.87579 1.79558 2.21708 2.00806 2.05151 2.21534 1.97981 2.08737 2.18285 1.98035 2.11778 2.23310 2.03873 2.01088 2.07239 2.12263 2.08816 2.06296 2.13192 2.08831 2.11945 2.17265 1.99109 2.09594 2.09200 2.09524 2.09470 2.09067 2.09782 2.08687 2.08982 2.10573 2.08722 2.09796 2.09769 2.04304 2.15321 2.08693 2.10335 2.08303 2.09677 2.10490 2.08181 2.09648 2.11198 2.07798 2.09304 2.11240 2.07693 2.09383 2.07991 2.10062 2.10262 2.07880 2.10172 2.10265 2.10696 2.09964 2.07658 2.08860 2.08791 2.10664 2.07788 2.09780 2.10751 2.09496 2.08701 2.10122 2.08372 2.08844 2.11102 -0.80820 2.45990 3.14131 0.12622 1.26202 -1.75307 -0.69440 2.48674 1.57668 -1.52536 -2.76556 0.41558 -2.95319 0.11759 1.15884 -2.05356 -0.70565 2.36513 -2.79979 0.34613 0.21254 -2.92472 -3.03759 0.10346 0.06227 -3.07986 0.23400 -2.90946 -2.83153 0.30820 0.12732 -3.01234 -2.97940 0.16412 3.10479 -0.03684 -0.07121 3.07035 -3.13575 0.01099 0.00160 -3.13485 -3.13300 0.05044 0.01297 -3.08677 3.13666 -0.00454 -0.00441 3.13758 -3.13247 0.03636 0.00857 -3.10578 -0.01510 3.13518 3.12134 -0.01158 -0.00317 3.14041 3.13803 -0.00158 -0.01437 -3.13560 3.08498 -0.03624 -0.00529 -3.13938 3.10907 -0.02503 -3.13915 -0.00006 0.00247 3.14156 3.13513 -0.01478 -0.00650 3.12678 0.01376 -3.13733 -3.13658 -0.00448 0.00647 -3.14038 -3.13712 -0.00078 0.00104 -3.13104 3.12209 -0.00999 -0.00222 -3.13856 3.13180 -0.00453 0.00276 -3.14124 -3.13636 0.00282 0.00530 -3.14072 -3.12789 0.00928 3.13921 -0.00402 0.00004 3.14000 3.13994 -0.00001 0.00281 -3.13714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.006605 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.807441e-08 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 R47 1 2 2 2 2 4 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 3 5 6 7 11 9 28 10 29 11 30 11 16 35 12 14 13 15 17 31 18 32 19 33 20 34 23 24 21 36 22 37 21 38 22 39 40 41 25 42 26 43 27 44 27 45 1.9631 1.5939 1.7384 1.7261 1.7901 1.275 1.4242 1.0231 1.4221 1.0329 1.4021 1.0242 1.3926 1.4253 1.0222 1.4206 1.421 1.4211 1.4206 1.4108 1.0972 1.4107 1.0968 1.4113 1.0953 1.4109 1.0954 1.4204 1.4196 1.4143 1.0958 1.4142 1.096 1.4143 1.096 1.4142 1.0959 1.0949 1.0949 1.409 1.0973 1.4115 1.091 1.4102 1.0934 1.4091 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 3 3 3 5 5 6 2 2 9 2 2 10 2 2 11 11 11 16 5 5 12 6 6 13 4 4 7 9 9 17 10 10 18 9 9 19 10 10 20 8 8 23 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 25 16 16 26 23 23 27 24 24 27 1 1 25 2 2 2 2 2 2 5 5 5 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 25 25 25 26 26 26 27 27 27 5 6 7 6 7 7 9 28 28 10 29 29 11 30 30 16 35 35 12 14 14 13 15 15 7 8 8 17 31 31 18 32 32 19 33 33 20 34 34 23 24 24 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 25 42 42 26 43 43 27 44 44 27 45 45 25 26 26 115.6139 121.5122 106.3965 101.6722 107.4587 102.8869 127.0182 115.0642 117.5429 126.9411 113.4291 119.5929 125.0579 113.4796 121.3359 127.9474 116.8104 115.2148 118.7398 121.618 119.6417 118.1962 122.1548 119.649 121.4333 124.4869 114.0797 120.0892 119.862 120.0481 120.0186 119.787 120.1944 119.5686 119.7379 120.6492 119.5904 120.2063 120.1848 117.0568 123.3697 119.5735 120.5129 119.348 120.1372 120.6025 119.2776 120.1198 121.0085 119.0597 119.9216 121.032 118.9989 119.9676 119.1692 120.3574 120.4712 119.1053 120.4206 120.4734 120.719 120.3011 118.9798 119.6677 119.6296 120.701 119.0539 120.1952 120.7508 120.0317 119.5766 120.3912 119.3878 119.6591 120.9531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 7 7 3 3 5 5 7 7 3 3 5 5 6 6 2 2 28 28 2 2 29 29 2 2 30 30 16 16 35 35 11 11 35 35 5 5 14 14 5 5 12 12 6 6 15 15 6 6 13 13 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 8 8 24 24 8 8 23 23 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 42 42 16 16 43 43 23 23 44 44 24 24 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 28 9 28 9 28 10 29 10 29 10 29 11 30 11 30 11 30 12 14 12 14 13 15 13 15 4 8 4 8 4 7 4 7 23 24 23 24 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 25 42 25 42 26 43 26 43 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41 27 44 27 44 27 45 27 45 1 26 1 26 1 25 1 -46.3592 140.8947 179.9376 7.1916 72.2573 -100.4888 -39.703 142.5343 90.4213 -87.3414 -158.3843 23.853 -169.2124 6.7248 66.3898 -117.673 -40.4393 135.4979 -160.4079 19.845 12.1805 -167.5667 -174.1736 5.7753 3.4655 -176.5856 13.4169 -166.6945 -162.2198 17.6688 7.2975 -172.5872 -170.6915 9.4238 177.9227 -2.0755 -4.0612 175.9406 -179.6628 0.6334 0.0895 -179.6144 -179.5089 2.8943 0.7462 -176.8506 179.6985 -0.278 -0.2518 179.7717 -179.467 2.0948 0.4812 -177.957 -0.8662 179.6315 178.8371 -0.6652 -0.1705 179.9346 179.8059 -0.089 -0.8244 -179.6575 176.75 -2.083 -0.2955 -179.8691 178.1431 -1.4305 -179.8557 0.0008 0.1425 179.999 179.6256 -0.8551 -0.3726 179.1468 0.792 -179.7547 -179.7097 -0.2564 0.3573 -179.9361 -179.7487 -0.0421 0.0575 -179.3952 178.8806 -0.5721 -0.1232 -179.8297 179.4463 -0.2601 0.1576 -179.981 -179.7008 0.1606 0.303 -179.9496 -179.2111 0.5364 179.8658 -0.2304 0.0052 179.909 179.9037 0.0002 0.1584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 427.1066609999997 AuxInfo=1/0/N:21,22,17,19,18,20,12,14,13,15,25,26,23,24,27,16,9,10,11,1,8,5,6,7,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.4/rA:45BrP4O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s5;s6;s4s7s8;s9;s10;s9;s10;s8;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s1s25s26;s5;s6;s7;s12;s13;s14;s15;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.558758 0.000000 10.886526 1.481556 0.000000 6.986852 2.637177 4.075314 0.000000 9.366047 1.738583 2.742155 2.676151 0.000000 9.347480 1.728454 2.750990 2.655719 2.730481 0.000000 8.396810 1.797836 2.630569 2.221769 2.825078 2.802993 0.000000 6.117336 3.988017 5.039518 2.350875 4.431499 4.404336 2.414217 0.000000 9.918491 2.740601 3.238414 3.712586 1.431850 4.085274 3.478605 5.002273 0.000000 10.365540 2.798560 3.240315 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8.605696 2.406985 3.655617 2.211628 1.043932 2.881237 3.177902 4.244246 2.086499 4.226985 3.008320 2.539625 5.062344 3.369558 5.057710 4.900953 3.928639 6.392081 4.501143 6.386960 4.732036 6.968644 6.254897 4.613567 7.164220 5.793059 6.957298 0.000000 8.532651 2.413833 3.673019 2.161821 2.952999 1.041148 3.113237 4.146429 4.368947 2.094774 2.926266 5.180316 2.528886 5.251907 3.387938 4.807776 6.548916 3.920229 6.602042 4.513077 7.165831 4.735647 6.156813 4.537520 7.071490 5.723501 6.876981 2.720789 0.000000 8.821695 2.505915 2.825609 3.183642 3.641094 3.608040 1.023899 2.704444 4.043941 4.463619 2.155405 4.893239 5.548201 4.286864 4.721237 4.136019 5.782755 6.615301 5.277397 5.944384 5.952968 6.793437 4.970083 5.003037 6.334248 6.359804 6.915070 4.115610 4.033097 0.000000 8.595592 4.221839 5.167194 3.720085 2.660193 5.131060 4.467738 4.970140 2.175039 6.492198 4.186635 1.086934 7.368150 3.430823 7.195475 5.398093 2.153659 8.701667 3.884866 8.556708 3.407474 9.238167 6.520634 5.152513 7.290409 6.102751 7.098167 2.310716 4.962222 5.168933 0.000000 9.458101 4.350071 5.222459 4.234515 5.114325 2.627895 5.030303 5.846249 6.538965 2.177668 4.875302 7.404683 1.086276 7.283581 3.431258 6.319547 8.770919 2.151585 8.667796 3.882572 9.338036 3.406870 7.532228 5.946550 8.292958 6.891085 8.000843 4.902014 2.285457 5.772612 7.160054 0.000000 11.654452 2.889127 2.247386 5.044969 2.744081 4.395030 3.925796 6.075921 2.188220 5.127533 4.945146 3.444247 6.490011 1.096088 4.899300 7.284936 3.902173 7.438711 2.156351 6.116015 3.417547 7.288387 8.383423 7.613833 9.603870 8.942897 9.841664 3.763532 5.108252 4.118171 4.349525 6.947395 0.000000 11.857247 2.837950 2.138045 5.121494 4.216104 2.778994 4.065560 6.280638 5.066715 2.193076 5.089613 6.437888 3.449133 4.900576 1.096184 7.489473 7.437483 3.902201 6.166743 2.151369 7.329465 3.415174 8.628975 7.769254 9.845132 9.104322 10.045689 4.916726 3.800279 4.290905 6.861904 4.355868 4.022041 0.000000 6.601256 4.360867 5.165032 3.235803 4.990117 4.965628 2.598388 1.022891 5.407223 5.964881 2.096899 5.710716 6.656083 6.059959 6.619850 2.096390 6.587939 7.812320 6.882363 7.779604 7.127098 8.321972 2.547226 3.375343 3.938355 4.515415 4.725781 4.974356 4.874466 2.479354 5.583165 6.505585 6.218836 6.461179 0.000000 10.161391 6.034985 6.546054 6.001160 4.589329 7.277618 6.188614 6.733928 3.412504 8.571116 6.167781 2.152690 9.600372 3.895957 9.025249 7.202346 1.089684 10.881587 3.406261 10.383040 2.158939 11.244307 8.062880 7.176252 8.810352 8.010309 8.778006 4.611839 7.286282 6.600612 2.473566 9.510966 4.991818 8.468886 7.091397 0.000000 11.553329 6.174618 6.596164 6.602222 7.171399 4.565447 6.961086 7.980832 8.539814 3.414346 7.067532 9.567244 2.151153 9.032596 3.896170 8.531479 10.883208 1.089823 10.419639 3.404419 11.274859 2.158883 9.628079 8.272327 10.395065 9.159109 10.173058 7.144315 4.596684 7.507243 9.448181 2.470637 8.470401 4.991989 8.484116 11.705111 0.000000 12.814774 5.183841 4.610294 6.878095 4.625497 6.771715 5.793243 7.559490 3.406161 7.589273 6.682579 3.888417 8.941193 2.149792 7.334614 8.675235 3.405797 9.902113 1.090469 8.496318 2.159827 9.713959 9.598809 9.074012 10.767634 10.304613 11.078188 5.467301 7.374095 5.800401 4.975325 9.344028 2.467296 6.400199 7.575815 4.306962 10.930850 0.000000 13.551670 5.213461 4.569648 7.179712 6.551588 4.634729 6.288163 8.283134 7.469446 3.404798 7.197374 8.833145 3.886965 7.256033 2.148749 9.404508 9.837576 3.404322 8.463628 1.090645 9.681757 2.159039 10.482286 9.635497 11.641457 10.888599 11.815915 7.138261 5.482867 6.431912 9.211390 4.973211 6.309995 2.457171 8.432716 10.870208 4.305831 8.568234 0.000000 12.182007 6.405406 6.341503 7.267236 5.319210 7.927720 6.719270 7.847651 3.889211 9.018883 7.186812 3.409571 10.255357 3.412651 9.089787 8.657029 2.159641 11.392289 2.160339 10.367372 1.086666 11.452435 9.476390 8.911901 10.439930 9.932550 10.640348 5.798191 8.251459 6.860525 4.303439 10.423710 4.308483 8.294547 7.962505 2.488750 12.342847 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.1066609999997 AuxInfo=1/0/N:21,22,17,19,18,20,12,14,13,15,25,26,23,24,27,16,9,10,11,1,8,5,6,7,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.4/rA:45BrP4O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s5;s6;s4s7s8;s9;s10;s9;s10;s8;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s1s25s26;s5;s6;s7;s12;s13;s14;s15;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.018081 0.000000 11.177607 1.593896 0.000000 7.164189 3.132115 4.584198 0.000000 10.304648 1.738392 2.821026 3.570226 0.000000 9.919751 1.726119 2.897592 2.823755 2.686194 0.000000 8.474945 1.790138 2.712189 2.335811 2.844976 2.749979 0.000000 6.205832 4.047324 5.033834 2.361261 4.628123 4.551692 2.344850 0.000000 10.746978 2.834026 3.448718 4.578039 1.424226 4.082745 3.583445 5.121362 0.000000 11.109776 2.820004 3.523701 4.111187 3.580253 1.422106 4.111658 5.948079 4.948186 0.000000 7.189420 2.837926 4.046941 1.275006 3.501234 3.176806 1.402079 1.392565 4.279969 4.580528 0.000000 10.846003 4.084487 4.857107 5.172469 2.447909 5.071046 4.663650 5.770270 1.420609 5.890560 5.047115 0.000000 11.141601 4.088084 4.916545 4.527652 4.703651 2.439564 5.124275 6.613311 6.102092 1.421050 5.278840 6.873541 0.000000 11.345444 3.251541 3.225878 5.428148 2.483842 4.818437 3.858941 5.491054 1.420958 5.663479 4.835216 2.456414 6.959214 0.000000 12.383461 3.223020 3.322388 5.309487 3.917364 2.488135 4.804035 6.910035 5.087488 1.420588 5.571898 6.118808 2.456567 5.571268 0.000000 4.782490 5.349805 6.424229 2.995034 5.811411 5.596838 3.718449 1.425267 6.302148 6.944904 2.532124 6.752587 7.394610 6.777138 8.040175 0.000000 11.526688 5.267521 5.803265 6.395761 3.742991 6.413257 5.708698 6.646704 2.453220 7.231217 6.128798 1.410847 8.258256 2.830740 7.344861 7.587855 0.000000 12.428117 5.269244 5.866296 5.934783 5.812733 3.735950 6.449811 8.014212 7.153330 2.452568 6.680077 7.892624 1.410659 7.969773 2.829555 8.791621 9.245525 0.000000 11.978931 4.651307 4.534487 6.593189 3.762659 6.214070 5.066641 6.392865 2.447444 7.049381 5.944927 2.820026 8.329853 1.411277 6.902168 7.594465 2.439281 9.313859 0.000000 13.544176 4.632610 4.621441 6.544432 5.197734 3.764266 6.198823 8.257977 6.312803 2.447075 6.910791 7.245525 2.820291 6.797848 1.410907 9.336344 8.441791 2.438329 8.069189 0.000000 12.073711 5.508096 5.682079 7.025587 4.265086 6.908751 5.885129 6.928957 2.841216 7.744424 6.524775 2.452918 8.915219 2.459350 7.697293 7.977875 1.414265 9.897241 1.414289 8.820928 0.000000 13.578798 5.502232 5.757255 6.822019 6.030028 4.263001 6.917815 8.755923 7.254088 2.841541 7.399123 8.066022 2.453765 7.910093 2.459244 9.682885 9.336445 1.414167 9.208089 1.414207 9.863822 0.000000 4.243335 6.471192 7.370466 4.392753 6.936674 6.896116 4.740166 2.427088 7.242071 8.260260 3.762182 7.657146 8.763171 7.535342 9.291333 1.420423 8.310092 10.156768 8.182068 10.612005 8.556584 11.014852 0.000000 4.254623 5.829604 7.100387 2.911459 6.182731 5.684286 4.439632 2.504442 6.840217 6.918849 3.063942 7.157463 7.105168 7.549073 8.163216 1.419551 8.107275 8.464030 8.439087 9.362424 8.704606 9.509366 2.454187 0.000000 2.925595 7.766912 8.733697 5.394043 8.170805 8.040783 6.070891 3.732132 8.489273 9.366837 4.979714 8.783430 9.727594 8.857265 10.479177 2.459170 9.408294 11.103191 9.460043 11.762066 9.730002 12.058679 1.408981 2.840870 0.000000 2.928621 7.239357 8.505512 4.270493 7.540826 7.026936 5.836143 3.776682 8.149403 8.206511 4.471085 8.352356 8.263294 8.869135 9.492068 2.447669 9.231087 9.577470 9.683929 10.647299 9.861737 10.699833 2.819270 1.411522 2.453202 0.000000 1.963071 8.086141 9.223068 5.330466 8.422115 8.083762 6.518141 4.242990 8.880096 9.329817 5.250947 9.084557 9.492921 9.444383 10.555684 2.819422 9.819277 10.829523 10.135242 11.764959 10.320689 11.902893 2.429736 2.443123 1.410171 1.409102 0.000000 10.235216 2.361317 3.629964 3.464572 1.023149 2.638835 3.418992 4.951102 2.103071 3.383872 3.751351 2.612273 4.275014 3.378286 3.906495 5.975552 4.014300 5.362511 4.544248 5.071026 4.810039 5.708507 7.199052 6.113153 8.336211 7.418381 8.419539 0.000000 9.000532 2.337560 3.689090 2.002094 3.136804 1.032900 2.711060 4.008128 4.504886 2.130739 2.656750 5.340907 2.628395 5.351040 3.411211 4.871840 6.701377 4.033970 6.704658 4.576154 7.298310 4.837736 6.228968 4.791441 7.280925 6.093722 7.209671 2.940468 0.000000 8.709237 2.390511 2.716630 3.243359 3.532202 3.555454 1.024195 2.554737 4.020715 4.819757 2.123299 5.178220 5.903304 3.935030 5.334302 3.958188 6.055637 7.175933 5.029997 6.718250 5.999065 7.538393 4.726418 4.918062 6.112139 6.258291 6.753671 4.259399 3.621341 0.000000 10.565833 4.365080 5.392940 4.948712 2.668363 5.000334 4.947368 5.877509 2.184970 5.762211 5.085555 1.097181 6.555355 3.450790 6.151299 6.712952 2.178187 7.559883 3.917154 7.210289 3.445816 7.860445 7.715626 6.900635 8.743528 8.034523 8.875632 2.398785 5.140032 5.625614 0.000000 10.264487 4.376960 5.436825 4.013452 4.951051 2.655037 5.081109 6.206003 6.364573 2.184268 4.941782 7.035045 1.096831 7.320032 3.450018 6.807083 8.443585 2.179298 8.679645 3.917123 9.187932 3.447094 8.194600 6.349697 9.050552 7.418922 8.696106 4.435554 2.396868 5.927872 6.614824 0.000000 11.506983 2.874645 2.384149 5.441248 2.724078 4.537191 3.545398 5.429713 2.182413 5.331352 4.744238 3.447649 6.703629 1.095327 5.121620 6.804446 3.925140 7.684362 2.183458 6.359750 3.452343 7.547616 7.552703 7.646816 8.927061 9.006523 9.566917 3.721749 5.169015 3.442760 4.354444 7.139690 0.000000 12.541493 2.828988 2.505046 5.462573 3.558051 2.740939 4.497312 6.760192 4.538232 2.187182 5.489229 5.693034 3.451378 4.788496 1.095398 8.005553 6.810481 3.924612 6.084013 2.178230 6.990587 3.449435 9.172597 8.310755 10.436992 9.687279 10.654211 3.810851 3.765128 4.879968 5.914739 4.358166 4.233365 0.000000 6.666178 4.216321 4.930816 3.234621 4.828756 5.041380 2.459822 1.022238 5.107316 6.438830 2.065998 5.827250 7.254353 5.216270 7.244954 2.077914 6.547349 8.635244 5.997881 8.626620 6.626225 9.256904 2.530997 3.380231 3.937388 4.525129 4.736125 5.330224 4.667394 2.273660 6.112522 6.959886 5.092144 6.946831 0.000000 11.780349 6.217277 6.852528 7.041830 4.615713 7.231267 6.612214 7.342143 3.442069 8.019921 6.879573 2.169525 8.945905 3.926544 8.186454 8.147576 1.095837 9.906315 3.436039 9.227164 2.181108 10.042182 8.839369 8.566634 9.835613 9.593114 10.174374 4.709334 7.445466 7.012114 2.497350 9.073487 5.020800 7.725538 7.296983 0.000000 12.607905 6.224813 6.908854 6.492438 6.722514 4.606779 7.279590 8.647877 8.076268 3.441364 7.354094 8.728166 2.168700 8.964331 3.925494 9.292142 10.097248 1.095969 10.303289 3.435322 10.826328 2.180943 10.668085 8.816396 11.515317 9.822764 11.119882 6.184512 4.723303 8.039327 8.300151 2.498282 8.719205 5.020509 9.343024 10.698057 0.000000 12.570726 5.273233 4.859206 7.366821 4.646417 6.917841 5.611207 6.939830 3.436341 7.727362 6.594838 3.915977 9.064885 2.166922 7.467709 8.169959 3.434696 10.019750 1.096014 8.610428 2.178959 9.827076 8.636482 9.130259 9.936333 10.369040 10.724210 5.502542 7.455519 5.386015 5.013127 9.464823 2.502297 6.555491 6.412085 4.345852 11.042837 0.000000 14.514262 5.247248 4.947221 7.465828 5.758686 4.649163 6.881531 9.048966 6.715882 3.435351 7.726385 7.667276 3.916126 7.039901 2.165810 10.196817 8.757522 3.434192 8.225180 1.095870 9.020820 2.179262 11.432077 10.310456 12.628924 11.622658 12.702732 5.733237 5.535836 7.301651 7.730321 5.012954 6.550045 2.493073 9.330336 9.559120 4.345815 8.671982 0.000000 12.720777 6.576151 6.666903 8.039420 5.359998 8.000720 6.881430 7.793642 3.936156 8.829291 7.499890 3.445361 10.003291 3.450819 8.740740 8.787116 2.182725 10.967333 2.183961 9.834803 1.094944 10.899506 9.250410 9.554403 10.380034 10.653447 11.024492 5.887200 8.383802 6.924474 4.350247 10.278675 4.356692 8.003532 7.423635 2.517836 11.897096 2.516273 9.981661 0.000000 14.567098 6.571284 6.740513 7.891479 7.052645 5.357860 8.005602 9.843122 8.232138 3.936451 8.489386 9.003678 3.446288 8.866781 3.450612 10.752525 10.242689 2.183285 10.129634 2.183884 10.769139 1.094911 12.087233 10.542624 13.113125 11.703613 12.924931 6.711272 5.914849 8.606869 8.781242 4.351985 8.500781 4.352363 10.346162 10.919032 2.518540 10.726994 2.516887 11.782810 0.000000 5.090379 6.496943 7.194034 4.908354 7.011575 7.161207 4.727828 2.642055 7.173935 8.546054 4.032124 7.665365 9.195836 7.260729 9.452194 2.189620 8.199511 10.587243 7.807664 10.808692 8.265621 11.335507 1.097292 3.451802 2.165044 3.916522 3.420601 7.418370 6.623180 4.491854 7.876166 8.735235 7.219677 9.210961 2.296817 8.785947 11.181634 8.138147 11.554473 8.897517 12.416737 0.000000 5.108968 5.299179 6.684867 2.194830 5.607028 4.913229 4.166056 2.753575 6.419679 6.067845 2.777991 6.736556 6.149696 7.270755 7.368654 2.176398 7.812994 7.490346 8.263089 8.511022 8.518410 8.578512 3.441465 1.090986 3.931780 2.180622 3.435951 5.404838 3.959972 4.832953 6.376791 5.352347 7.379854 7.614343 3.754480 8.274409 7.808670 9.029239 9.492936 9.433337 9.595882 4.352657 0.000000 3.032152 8.646079 9.514287 6.428791 9.057150 9.022121 6.910036 4.601342 9.277904 10.362382 5.918170 9.560539 10.766454 9.538980 11.433509 3.449456 10.077767 12.143242 10.039999 12.733895 10.306362 13.071850 2.174950 3.934268 1.093399 3.445557 2.181937 9.281343 8.299235 6.835282 9.582610 10.110581 9.599044 11.338653 4.622451 10.488067 12.570877 10.436489 13.573990 10.878827 14.130028 2.490588 5.025166 0.000000 3.031277 7.797168 9.145551 4.703166 8.034438 7.374985 6.546310 4.668999 8.724685 8.444870 5.152446 8.852273 8.324347 9.562460 9.791765 3.437527 9.785606 9.571512 10.415050 10.861810 10.528930 10.777650 3.913002 2.170871 3.443598 1.093735 2.177428 7.782705 6.386717 7.070479 8.413337 7.392789 9.734108 10.095749 5.497534 10.084167 9.699974 11.161433 11.879259 11.340382 11.737285 5.010248 2.508436 4.349106 0.000000 0.1858918 0.0550934 0.0454428 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= 294 294 294 295 295 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20301 NPrTT= 102531 LenC2= 16316 LenP2D= 48504. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 7.09D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 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= 290 290 292 292 293 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1456.71618417347 -1456.47375803436 0.242426139111 -1457.11421688398 -0.640458849615 -1457.32059924761 -0.206382363631 -1457.38125488166 -0.060655634053 -1457.38503773433 -0.003782852674 -1457.38632034302 -0.001282608681 -1457.38650760339 -0.000187260374 -1457.38653119387 -0.000023590482 -1457.38653384434 -0.000002650465 -1457.38653447153 -0.000000627191 -1457.38653461861 -0.000000147085 -1457.38653462761 -0.000000008996 -1457.38653462911 -0.000000001498 -1457.38653462917 -0.000000000065 -1457.38653462928 -0.000000000108 -1457.38653463 16 1.443136884424e+03 -8.293997200767e+03 2.949326083231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 320095 IEndB= 320095 NGot= 939524096 MDV= 939320182 LenX= 939320182 LenY= 939220516 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. 1.15658188e+00 8.68026797e-01 -4.53601139e-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 45 35 15 8 8 7 7 7 7 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 0.016095954 0.002925724 0.013509429 0.069495142 -0.003183526 0.089279630 -0.073660686 -0.002121477 -0.090533485 0.003737745 -0.020092653 0.057390119 -0.000916498 0.008537914 0.008303025 0.002572443 -0.009138558 0.006187927 0.013962110 0.007137092 -0.002795682 -0.007410894 -0.005134254 0.004749548 0.003153724 -0.010365376 0.007252221 0.004249607 0.007323362 0.008508632 0.015377743 0.025568627 -0.048980703 0.001493013 -0.002778346 0.000317357 -0.000520152 0.003262784 -0.000088891 -0.003004881 -0.009065308 -0.009007029 -0.007655361 0.009768267 -0.006392626 -0.011211784 0.000365491 -0.016442270 0.001600167 0.007689914 0.007942076 0.005124661 -0.008868146 0.004255908 -0.005400459 0.004364279 -0.006862482 -0.004311998 -0.003953566 -0.007038535 -0.005934370 0.009194816 -0.001414148 -0.002264741 -0.009315963 -0.005131164 -0.003319838 -0.001333941 -0.000673263 -0.011239878 -0.007665379 0.006358335 0.009244206 0.006041704 -0.004469571 0.000980335 -0.002410632 0.008029780 -0.002172985 -0.000763176 -0.000905107 -0.006500606 -0.003668695 -0.016374721 -0.010051874 0.006848307 -0.013211851 -0.002792472 -0.001302486 0.001081270 0.005045311 -0.002172316 0.004363625 0.004349985 0.002168035 0.005681770 0.001627601 0.000040353 0.002987638 0.002604639 -0.000854803 0.003044747 -0.001795493 -0.001142339 0.000997924 0.000864996 0.002974800 0.003027182 0.002161560 -0.003278477 0.001818666 -0.002529325 0.000275914 -0.002624086 -0.002327544 -0.000178095 -0.002765866 -0.002970339 0.005153107 0.000081297 -0.000746787 -0.005850333 -0.002323546 -0.000345469 0.001719909 -0.005323981 0.003688479 0.002855167 -0.002898725 0.001119191 0.000426561 0.000343406 0.000535823 -0.000004280 0.000746219 0.090533485 0.016719828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1457.41982487280 -1457.41989062318 -0.000065750383 -1457.41988963439 0.000000988797 -1457.41989091663 -0.000001282241 -1457.41989095256 -0.000000035928 -1457.41989097730 -0.000000024745 -1457.41989097756 -0.000000000255 -1457.41989097759 -0.000000000039 -1457.41989097757 0.000000000026 -1457.41989098 9 1.441916692751e+03 -8.171773665165e+03 2.888687476443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 320095 IEndB= 320095 NGot= 939524096 MDV= 939320182 LenX= 939320182 LenY= 939220516 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -76.519469 -18.770184 -18.747980 -14.073659 -14.053428 -14.035645 -14.028638 -10.069289 -9.981556 -9.970888 -9.960948 -9.957681 -9.936811 -9.936152 -9.932377 -9.925105 -9.912105 -9.911740 -9.910131 -9.906015 -9.905110 -9.904805 -9.904623 -9.903789 -9.899169 -9.897871 -6.488542 -4.705045 -4.704703 -4.704108 -0.997392 -0.921854 -0.899445 -0.858825 -0.849108 -0.846733 -0.807125 -0.771231 -0.762613 -0.755653 -0.705448 -0.692918 -0.680819 -0.679752 -0.674064 -0.663456 -0.618602 -0.596892 -0.584332 -0.563283 -0.557362 -0.556389 -0.549582 -0.537756 -0.529695 -0.510749 -0.491448 -0.486416 -0.472710 -0.466795 -0.443310 -0.440067 -0.435464 -0.430502 -0.420933 -0.412066 -0.404690 -0.398475 -0.394444 -0.392291 -0.387107 -0.384863 -0.377881 -0.372039 -0.367889 -0.361040 -0.349435 -0.343453 -0.340736 -0.335344 -0.323779 -0.318602 -0.315560 -0.309073 -0.302842 -0.287489 -0.281637 -0.271152 -0.264579 -0.260873 -0.254070 -0.251900 -0.249004 -0.243637 -0.230103 -0.223892 -0.212655 -0.197630 -0.189869 -0.070188 -0.062964 -0.052695 -0.043477 -0.039570 -0.035602 -0.026701 -0.022969 -0.018307 0.007794 0.019073 0.037876 0.040846 0.048516 0.054399 0.055612 0.071590 0.080541 0.084610 0.085787 0.098594 0.099346 0.108417 0.108802 0.115503 0.129775 0.135643 0.136410 0.137826 0.139221 0.143137 0.145122 0.151802 0.156553 0.161661 0.169348 0.173236 0.175211 0.194993 0.200587 0.206706 0.211318 0.212605 0.220510 0.228180 0.233605 0.242366 0.250643 0.253443 0.263826 0.274266 0.275458 0.277570 0.280123 0.284014 0.287578 0.292594 0.295343 0.297778 0.308720 0.311329 0.314601 0.319220 0.325660 0.333834 0.336892 0.339258 0.341370 0.344655 0.347295 0.351777 0.353771 0.357317 0.362904 0.364257 0.372225 0.376620 0.377364 0.382337 0.385019 0.386038 0.388817 0.395402 0.396130 0.399064 0.399941 0.404040 0.405941 0.408304 0.411754 0.413929 0.428272 0.431420 0.438102 0.440851 0.450103 0.451082 0.454645 0.458349 0.465207 0.469839 0.471705 0.475537 0.482414 0.485755 0.501402 0.523872 0.532281 0.542009 0.548507 0.557568 0.574660 0.578838 0.584686 0.593570 0.599619 0.602441 0.604307 0.617354 0.619623 0.627082 0.638270 0.642598 0.650210 0.661123 0.668305 0.675262 0.695191 0.704278 0.710051 0.714802 0.733146 0.747578 0.755471 0.765153 0.778881 0.792938 0.808978 0.817646 0.839739 0.846205 0.870693 0.886886 0.903262 0.906047 0.910053 0.911877 0.916261 0.918903 0.929124 0.952211 0.957623 0.967861 0.970271 0.982174 0.999367 1.001199 1.015256 1.021002 1.034043 1.040419 1.053869 1.082718 1.106338 1.123877 1.132947 1.162426 1.179285 1.185553 1.204370 1.258377 1.266683 1.280848 1.308901 1.323278 1.345791 1.352430 1.385203 1.413623 1.441935 1.487323 1.488935 1.517335 1.652880 1.688431 4.669253 4.778561 4.796228 6.337235 7.463555 22.257527 22.274472 22.279599 22.362072 22.505367 22.537083 22.545370 22.546797 22.554179 22.560036 22.601923 22.629471 22.635585 22.668224 22.669612 22.677290 22.749569 22.766923 22.772971 31.441130 31.489245 31.513279 31.538225 41.521941 41.529261 166.719828 106.133593 29.117678 29.118368 22.044824 22.044801 22.045182 22.044828 15.960364 15.957279 15.957410 15.957791 15.958046 15.954725 15.955206 15.954863 15.954434 15.955934 15.955536 15.956102 15.956244 15.955215 15.956235 15.954757 15.956125 15.954730 15.956316 15.609649 14.676706 14.671414 14.677187 2.341391 2.335153 2.144073 2.319079 1.988955 1.938658 1.425135 1.558734 1.563419 0.996024 1.607237 1.605953 1.656662 1.644621 1.607358 1.730353 1.838426 1.657913 1.601191 1.440518 1.581221 1.452594 1.584775 1.600606 1.588817 1.383443 1.304819 1.320675 1.519405 1.478092 1.329409 1.352115 1.351542 1.465404 1.381530 1.366510 1.461684 1.464176 1.520632 1.469115 1.630565 1.533828 1.218768 1.223578 1.589229 1.502597 1.142673 1.277827 1.437459 1.366417 1.385385 1.345745 1.343373 1.371429 1.381272 1.312173 1.351756 1.939602 1.105099 0.803489 2.131079 1.220988 2.260653 2.144835 1.144620 1.136669 1.388409 1.477356 1.462519 1.805055 1.387410 1.429162 1.452075 1.582636 1.446525 1.610339 1.995930 3.061929 1.694815 2.026374 1.534398 0.800501 0.327565 0.605556 1.905363 1.480153 1.707857 1.476842 1.609776 1.657315 1.330490 1.697638 1.451860 1.808604 1.235216 1.555541 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2.746032 2.791443 2.742002 2.685541 2.650624 2.901010 2.844513 2.944892 2.864434 2.923724 2.905530 2.983045 2.871551 2.952033 2.860349 2.846783 2.923236 2.917737 2.967341 3.004166 2.893719 2.966188 2.950788 2.842780 2.891626 2.751449 2.645400 2.658981 2.585758 2.601066 2.546825 2.739805 2.797013 2.730324 2.795871 3.304508 2.973903 2.917907 2.909695 3.655339 3.510315 3.653421 3.110375 3.133871 3.764779 5.027866 5.011419 11.488268 11.494045 11.496581 25.504446 3.394115 57.403664 57.410560 57.410600 57.394860 57.402715 57.407729 57.407998 57.407553 57.406059 57.405954 57.390508 57.391802 57.391810 57.396044 57.395936 57.395979 57.381889 57.381022 57.381045 80.071140 80.072359 80.069219 80.074320 105.845917 105.845469 431.589113 1.441916692751D+03 PT20522.100S Sat Mar 3 02:39:32 2018 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 45 Br P O O N N N N C C C C C C C C C C C C C C C C C C C H H H H 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0.75590 0.53464 0.86764 0.87693 0.86746 0.00163 0.08661 0.18222 1.17452 0.81404 0.74693 0.66563 0.78162 0.90862 0.83762 0.06537 0.11339 0.13092 0.48505 0.16099 0.46634 0.12659 0.48317 0.17144 0.51473 0.25967 0.51485 0.25700 0.50866 0.19884 0.51014 0.21524 0.49559 0.19528 0.51585 0.25755 0.51609 0.25960 0.51586 0.25796 0.51585 0.25848 0.51567 0.25498 0.51578 0.25632 0.51433 0.25747 0.50470 0.18463 0.51207 0.23560 0.51177 0.23762 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 45 Br P O O N N N N 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 0.012677 1.357710 -0.599467 -0.334330 -0.811823 -0.920471 -0.784665 -0.472509 0.522210 0.534682 0.373317 -0.411691 -0.415801 -0.369022 -0.356165 0.486140 -0.194844 -0.194431 -0.216465 -0.215038 -0.257780 -0.261707 -0.435104 -0.323152 -0.150406 -0.161483 -0.238649 0.353962 0.407068 0.345392 0.225601 0.228143 0.292499 0.274621 0.309126 0.226599 0.224313 0.226182 0.225676 0.229352 0.227907 0.228205 0.310679 0.252330 0.250613 0.00000 2.09173219e-01 9.48822522e-01 2.36446798e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5317 2.4117 0.6010 2.5417 -188.3974 -157.9127 -180.4236 -0.0662 -14.5764 -13.0213 -12.8195 17.6652 -4.8457 -0.0662 -14.5764 -13.0213 -282.9045 -69.3865 -117.3898 -82.0740 -15.5282 -89.0074 -85.2597 -13.7759 -66.3019 -52.3550 -15036.6014 -7312.3023 -2887.5111 -1872.8913 -2333.4670 -1601.2695 -1272.2800 -2213.9411 -1257.7475 -3354.3061 -2828.6546 -1841.1537 -452.0523 -685.9103 -697.0851 0 -1457.419891 4.94E-9 1.177E-5 -9.5309935,13.1336416,-3.6026481,-0.0492432,-10.8371825,-9.6810245 C01 [X(C19H18Br1N4O2P1)] 0.2091732 0.9488225 0.2364468 @ 0.000003739 0.000001047 -0.000003914 -0.000029548 -0.000001181 -0.000048439 0.000015898 -0.000002931 0.000029829 0.000001718 0.000008307 0.000007027 -0.000010834 0.000059311 0.000011010 0.000004769 0.000004173 0.000022873 0.000021715 -0.000006535 0.000034353 0.000022023 0.000015748 0.000007307 -0.000005332 -0.000031000 0.000002760 -0.000018952 -0.000014109 0.000020915 -0.000023659 -0.000019188 -0.000038121 -0.000001800 0.000005895 0.000006399 -0.000001963 0.000002238 0.000007550 0.000003503 -0.000005529 0.000008147 0.000001276 0.000003130 -0.000015038 -0.000015300 -0.000003174 -0.000011360 0.000005476 -0.000004999 -0.000000694 0.000008967 -0.000003029 -0.000003841 0.000000144 0.000005990 -0.000002476 0.000004029 -0.000011249 0.000001727 -0.000000633 -0.000001937 -0.000002342 -0.000010034 0.000008665 0.000006895 0.000006687 -0.000003613 -0.000000726 0.000002327 0.000005690 0.000006232 0.000004290 0.000003366 -0.000004087 0.000005024 0.000000859 -0.000002026 -0.000006918 -0.000001008 -0.000007535 0.000011207 -0.000019969 -0.000006493 0.000008039 -0.000002551 -0.000017455 -0.000008103 0.000004614 -0.000002558 0.000001219 0.000000891 -0.000001074 -0.000001707 0.000002036 0.000001428 0.000000212 0.000001149 -0.000002695 0.000002368 0.000000792 0.000002840 -0.000000151 -0.000000656 -0.000002017 0.000001645 0.000002970 -0.000000111 -0.000001197 0.000000137 0.000001359 -0.000000892 -0.000002602 0.000001369 -0.000001166 -0.000000673 0.000003659 0.000000186 -0.000000433 0.000002354 0.000000143 -0.000000982 0.000004360 -0.000000217 -0.000000520 -0.000004783 0.000001935 -0.000000991 -0.000005486 -0.000000648 -0.000000149 -0.000004361 0.000000514 0.000001998 -0.000002760 427.1066609999997 AuxInfo=1/0/N:21,22,17,19,18,20,12,14,13,15,25,26,23,24,27,16,9,10,11,1,8,5,6,7,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.4/rA:45BrP4O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s5;s6;s4s7s8;s9;s10;s9;s10;s8;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s1s25s26;s5;s6;s7;s12;s13;s14;s15;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000267078 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H18BrN4O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 427.1066609999997 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,12,14,13,15,25,26,23,24,27,16,9,10,11,1,8,5,6,7,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.4/rA:45BrP4O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s5;s6;s4s7s8;s9;s10;s9;s10;s8;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s1s25s26;s5;s6;s7;s12;s13;s14;s15;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14758.inp" -scrdir="/scratch/" chk=000267078-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 000267078 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 79 31 16 16 14 14 14 14 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 78.9183361 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 1 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000049 0.103845 0.025764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.760240e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2383.7496028476 315 727 315 99 99 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 45 45 45 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 0 427.1066609999997 AuxInfo=1/0/N:21,22,17,19,18,20,12,14,13,15,25,26,23,24,27,16,9,10,11,1,8,5,6,7,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.4/rA:45BrP4O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s5;s6;s4s7s8;s9;s10;s9;s10;s8;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s1s25s26;s5;s6;s7;s12;s13;s14;s15;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.018081 0.000000 11.177607 1.593896 0.000000 7.164190 3.132115 4.584198 0.000000 10.304648 1.738392 2.821026 3.570225 0.000000 9.919751 1.726118 2.897592 2.823755 2.686194 0.000000 8.474945 1.790138 2.712189 2.335811 2.844975 2.749979 0.000000 6.205832 4.047324 5.033834 2.361261 4.628122 4.551691 2.344850 0.000000 10.746978 2.834026 3.448718 4.578038 1.424226 4.082745 3.583445 5.121362 0.000000 11.109776 2.820003 3.523701 4.111186 3.580252 1.422106 4.111658 5.948079 4.948185 0.000000 7.189419 2.837927 4.046942 1.275007 3.501234 3.176806 1.402079 1.392565 4.279970 4.580529 0.000000 10.846003 4.084487 4.857106 5.172469 2.447909 5.071046 4.663650 5.770270 1.420609 5.890559 5.047115 0.000000 11.141600 4.088084 4.916546 4.527651 4.703651 2.439565 5.124275 6.613311 6.102092 1.421051 5.278841 6.873542 0.000000 11.345443 3.251541 3.225878 5.428148 2.483842 4.818437 3.858941 5.491053 1.420957 5.663479 4.835216 2.456414 6.959215 0.000000 12.383461 3.223019 3.322388 5.309486 3.917365 2.488135 4.804035 6.910034 5.087488 1.420587 5.571899 6.118808 2.456567 5.571268 0.000000 4.782491 5.349804 6.424228 2.995034 5.811411 5.596838 3.718449 1.425266 6.302148 6.944903 2.532123 6.752586 7.394609 6.777137 8.040174 0.000000 11.526688 5.267521 5.803265 6.395761 3.742991 6.413257 5.708697 6.646704 2.453220 7.231217 6.128798 1.410848 8.258257 2.830741 7.344862 7.587854 0.000000 12.428117 5.269244 5.866296 5.934783 5.812734 3.735950 6.449811 8.014212 7.153330 2.452569 6.680078 7.892625 1.410660 7.969774 2.829556 8.791620 9.245526 0.000000 11.978932 4.651307 4.534487 6.593189 3.762659 6.214070 5.066640 6.392865 2.447443 7.049381 5.944927 2.820026 8.329853 1.411277 6.902168 7.594465 2.439281 9.313859 0.000000 13.544176 4.632610 4.621441 6.544432 5.197734 3.764266 6.198823 8.257977 6.312803 2.447076 6.910791 7.245525 2.820292 6.797848 1.410907 9.336344 8.441791 2.438329 8.069189 0.000000 12.073711 5.508096 5.682079 7.025587 4.265086 6.908751 5.885129 6.928957 2.841217 7.744424 6.524776 2.452919 8.915220 2.459350 7.697293 7.977875 1.414266 9.897242 1.414289 8.820928 0.000000 13.578798 5.502231 5.757255 6.822018 6.030028 4.263000 6.917815 8.755922 7.254088 2.841541 7.399123 8.066021 2.453765 7.910093 2.459244 9.682884 9.336445 1.414168 9.208088 1.414207 9.863822 0.000000 4.243335 6.471192 7.370467 4.392754 6.936674 6.896116 4.740167 2.427088 7.242072 8.260260 3.762181 7.657146 8.763171 7.535342 9.291332 1.420424 8.310092 10.156768 8.182069 10.612006 8.556584 11.014852 0.000000 4.254623 5.829604 7.100386 2.911459 6.182731 5.684286 4.439631 2.504442 6.840217 6.918848 3.063941 7.157462 7.105167 7.549072 8.163215 1.419551 8.107275 8.464030 8.439086 9.362424 8.704606 9.509366 2.454187 0.000000 2.925595 7.766912 8.733697 5.394044 8.170804 8.040783 6.070891 3.732132 8.489273 9.366837 4.979714 8.783429 9.727594 8.857265 10.479176 2.459171 9.408293 11.103191 9.460044 11.762066 9.730001 12.058678 1.408981 2.840871 0.000000 2.928621 7.239357 8.505512 4.270493 7.540826 7.026936 5.836142 3.776681 8.149403 8.206511 4.471085 8.352355 8.263294 8.869134 9.492067 2.447669 9.231086 9.577470 9.683929 10.647299 9.861736 10.699833 2.819269 1.411522 2.453201 0.000000 1.963071 8.086141 9.223068 5.330467 8.422115 8.083762 6.518142 4.242991 8.880096 9.329817 5.250947 9.084557 9.492921 9.444382 10.555683 2.819422 9.819277 10.829523 10.135243 11.764959 10.320689 11.902893 2.429736 2.443123 1.410172 1.409101 0.000000 10.235216 2.361317 3.629964 3.464572 1.023149 2.638834 3.418991 4.951102 2.103071 3.383871 3.751351 2.612273 4.275014 3.378286 3.906494 5.975552 4.014300 5.362512 4.544249 5.071026 4.810040 5.708506 7.199052 6.113152 8.336210 7.418380 8.419539 0.000000 9.000532 2.337559 3.689090 2.002093 3.136803 1.032900 2.711060 4.008128 4.504885 2.130738 2.656751 5.340907 2.628396 5.351040 3.411211 4.871839 6.701376 4.033970 6.704657 4.576154 7.298310 4.837736 6.228968 4.791441 7.280925 6.093722 7.209671 2.940467 0.000000 8.709237 2.390511 2.716631 3.243359 3.532202 3.555454 1.024195 2.554737 4.020716 4.819757 2.123298 5.178220 5.903305 3.935030 5.334302 3.958187 6.055637 7.175933 5.029997 6.718251 5.999065 7.538392 4.726418 4.918061 6.112138 6.258291 6.753671 4.259399 3.621340 0.000000 10.565833 4.365080 5.392941 4.948712 2.668364 5.000334 4.947368 5.877509 2.184971 5.762210 5.085556 1.097181 6.555356 3.450790 6.151299 6.712952 2.178187 7.559884 3.917154 7.210289 3.445816 7.860445 7.715626 6.900635 8.743528 8.034523 8.875632 2.398786 5.140032 5.625614 0.000000 10.264487 4.376960 5.436825 4.013452 4.951051 2.655037 5.081110 6.206003 6.364573 2.184269 4.941782 7.035045 1.096831 7.320032 3.450019 6.807082 8.443585 2.179298 8.679645 3.917123 9.187933 3.447094 8.194600 6.349696 9.050552 7.418922 8.696105 4.435554 2.396868 5.927872 6.614824 0.000000 11.506983 2.874645 2.384148 5.441247 2.724077 4.537191 3.545398 5.429713 2.182413 5.331351 4.744238 3.447650 6.703629 1.095327 5.121619 6.804446 3.925140 7.684362 2.183459 6.359750 3.452344 7.547616 7.552703 7.646816 8.927061 9.006522 9.566917 3.721749 5.169014 3.442761 4.354444 7.139690 0.000000 12.541493 2.828988 2.505045 5.462572 3.558051 2.740938 4.497312 6.760192 4.538232 2.187182 5.489229 5.693034 3.451379 4.788496 1.095398 8.005552 6.810481 3.924612 6.084012 2.178230 6.990587 3.449435 9.172597 8.310754 10.436992 9.687279 10.654211 3.810850 3.765128 4.879968 5.914739 4.358166 4.233365 0.000000 6.666178 4.216321 4.930816 3.234622 4.828757 5.041380 2.459823 1.022239 5.107317 6.438830 2.065998 5.827250 7.254354 5.216270 7.244954 2.077914 6.547349 8.635245 5.997881 8.626620 6.626225 9.256904 2.530997 3.380231 3.937388 4.525128 4.736125 5.330224 4.667395 2.273660 6.112523 6.959887 5.092144 6.946831 0.000000 11.780350 6.217277 6.852527 7.041830 4.615712 7.231267 6.612214 7.342143 3.442069 8.019920 6.879573 2.169525 8.945906 3.926543 8.186454 8.147576 1.095837 9.906315 3.436039 9.227163 2.181108 10.042181 8.839369 8.566634 9.835613 9.593113 10.174374 4.709334 7.445466 7.012114 2.497349 9.073487 5.020800 7.725537 7.296984 0.000000 12.607905 6.224813 6.908854 6.492438 6.722515 4.606779 7.279590 8.647876 8.076268 3.441364 7.354095 8.728167 2.168700 8.964331 3.925495 9.292141 10.097248 1.095969 10.303289 3.435322 10.826328 2.180943 10.668085 8.816396 11.515317 9.822764 11.119882 6.184512 4.723303 8.039327 8.300152 2.498282 8.719205 5.020510 9.343025 10.698057 0.000000 12.570726 5.273233 4.859206 7.366820 4.646417 6.917841 5.611206 6.939829 3.436341 7.727361 6.594838 3.915977 9.064885 2.166922 7.467708 8.169958 3.434696 10.019750 1.096013 8.610428 2.178959 9.827076 8.636482 9.130258 9.936332 10.369039 10.724209 5.502542 7.455518 5.386016 5.013127 9.464823 2.502297 6.555490 6.412085 4.345852 11.042837 0.000000 14.514262 5.247247 4.947221 7.465828 5.758686 4.649163 6.881531 9.048966 6.715881 3.435352 7.726385 7.667276 3.916127 7.039901 2.165811 10.196816 8.757522 3.434192 8.225179 1.095870 9.020820 2.179262 11.432078 10.310455 12.628924 11.622658 12.702732 5.733237 5.535836 7.301651 7.730321 5.012954 6.550045 2.493074 9.330336 9.559119 4.345815 8.671982 0.000000 12.720777 6.576151 6.666903 8.039420 5.359998 8.000720 6.881430 7.793643 3.936156 8.829291 7.499890 3.445362 10.003292 3.450819 8.740740 8.787116 2.182725 10.967334 2.183961 9.834802 1.094943 10.899506 9.250411 9.554403 10.380034 10.653447 11.024492 5.887201 8.383801 6.924474 4.350247 10.278676 4.356692 8.003531 7.423635 2.517836 11.897096 2.516272 9.981660 0.000000 14.567098 6.571284 6.740513 7.891479 7.052645 5.357860 8.005602 9.843122 8.232138 3.936451 8.489387 9.003677 3.446288 8.866781 3.450612 10.752525 10.242689 2.183285 10.129633 2.183883 10.769139 1.094911 12.087233 10.542624 13.113124 11.703613 12.924931 6.711271 5.914849 8.606869 8.781242 4.351985 8.500780 4.352363 10.346162 10.919032 2.518541 10.726994 2.516887 11.782809 0.000000 5.090378 6.496943 7.194034 4.908355 7.011575 7.161207 4.727828 2.642055 7.173935 8.546054 4.032124 7.665365 9.195836 7.260728 9.452194 2.189620 8.199511 10.587244 7.807665 10.808693 8.265621 11.335507 1.097291 3.451802 2.165043 3.916521 3.420600 7.418370 6.623180 4.491854 7.876166 8.735235 7.219677 9.210961 2.296817 8.785948 11.181634 8.138147 11.554473 8.897518 12.416737 0.000000 5.108967 5.299180 6.684868 2.194831 5.607028 4.913229 4.166057 2.753574 6.419679 6.067845 2.777991 6.736556 6.149697 7.270755 7.368654 2.176398 7.812995 7.490346 8.263090 8.511022 8.518410 8.578512 3.441464 1.090985 3.931779 2.180621 3.435950 5.404838 3.959972 4.832953 6.376792 5.352347 7.379854 7.614343 3.754480 8.274410 7.808671 9.029239 9.492936 9.433337 9.595883 4.352656 0.000000 3.032152 8.646079 9.514288 6.428792 9.057150 9.022121 6.910037 4.601342 9.277904 10.362382 5.918170 9.560538 10.766454 9.538979 11.433509 3.449457 10.077767 12.143243 10.039999 12.733895 10.306362 13.071850 2.174950 3.934269 1.093399 3.445557 2.181938 9.281342 8.299235 6.835282 9.582610 10.110582 9.599044 11.338653 4.622451 10.488067 12.570878 10.436489 13.573990 10.878827 14.130029 2.490587 5.025166 0.000000 3.031277 7.797168 9.145551 4.703167 8.034437 7.374984 6.546310 4.668998 8.724685 8.444870 5.152445 8.852272 8.324347 9.562459 9.791765 3.437527 9.785605 9.571512 10.415050 10.861810 10.528930 10.777650 3.913001 2.170871 3.443597 1.093735 2.177428 7.782705 6.386717 7.070478 8.413336 7.392788 9.734108 10.095748 5.497535 10.084167 9.699974 11.161433 11.879259 11.340383 11.737285 5.010248 2.508436 4.349106 0.000000 C19H18BrN4O2P 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 0 427.1066609999997 AuxInfo=1/0/N:21,22,17,19,18,20,12,14,13,15,25,26,23,24,27,16,9,10,11,1,8,5,6,7,4,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1,27.4/rA:45BrP4O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s2;s2;;s5;s6;s4s7s8;s9;s10;s9;s10;s8;s12;s13;s14;s15;s17s19;s18s20;s16;s16;s23;s24;s1s25s26;s5;s6;s7;s12;s13;s14;s15;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1858918 0.0550934 0.0454428 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= 20301 NPrTT= 102531 LenC2= 16316 LenP2D= 48504. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 7.09D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 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= 290 291 291 292 293 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1456.74785187591 -1456.20498921614 0.542862659770 -1457.05546773280 -0.850478516658 -1457.29438097348 -0.238913240682 -1457.39115133477 -0.096770361290 -1457.41350607699 -0.022354742217 -1457.41935880486 -0.005852727871 -1457.41981729955 -0.000458494688 -1457.41991872863 -0.000101429080 -1457.41992423282 -0.000005504186 -1457.41992546881 -0.000001235993 -1457.41992582091 -0.000000352104 -1457.41992586904 -0.000000048126 -1457.41992587511 -0.000000006067 -1457.41992587519 -0.000000000083 -1457.41992587521 -0.000000000021 -1457.41992588 16 1.441916781929e+03 -8.171773938477e+03 2.888687627825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 320611 IEndB= 320611 NGot= 402653184 MDV= 402448754 LenX= 402448754 LenY= 402349088 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. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652415 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= 670000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 6.52D+02 1.45D+01. AX will form 138 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.41D+02 1.72D+00. 135 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 6.08D-01 1.45D-01. 135 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 7.86D-04 4.80D-03. 114 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 1.21D-07 5.76D-05. 16 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.27D-11 2.72D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 3.45D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 676 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.130 -9.160 298.969 22.172 37.922 201.424 592.828 -5.153 513.389 72.699 123.796 430.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8537.100S Sat Mar 3 03:27:36 2018 -76.51947 -18.77019 -18.74800 -14.07366 -14.05342 -14.03561 -14.02865 -10.06928 -9.98157 -9.97089 -9.96094 -9.95768 -9.93682 -9.93616 -9.93239 -9.92512 -9.91210 -9.91173 -9.91012 -9.90601 -9.90510 -9.90479 -9.90461 -9.90378 -9.89916 -9.89787 -6.48854 -4.70505 -4.70470 -4.70411 -0.99740 -0.92186 -0.89945 -0.85883 -0.84910 -0.84673 -0.80713 -0.77123 -0.76261 -0.75565 -0.70545 -0.69292 -0.68081 -0.67974 -0.67406 -0.66345 -0.61860 -0.59689 -0.58433 -0.56328 -0.55736 -0.55639 -0.54958 -0.53776 -0.52969 -0.51075 -0.49144 -0.48641 -0.47271 -0.46679 -0.44331 -0.44006 -0.43546 -0.43051 -0.42094 -0.41207 -0.40469 -0.39847 -0.39444 -0.39229 -0.38711 -0.38486 -0.37787 -0.37204 -0.36789 -0.36105 -0.34943 -0.34345 -0.34073 -0.33535 -0.32377 -0.31860 -0.31556 -0.30907 -0.30284 -0.28747 -0.28164 -0.27115 -0.26458 -0.26087 -0.25409 -0.25190 -0.24902 -0.24364 -0.23009 -0.22389 -0.21265 -0.19762 -0.18987 -0.07019 -0.06297 -0.05269 -0.04348 -0.03956 -0.03560 -0.02669 -0.02297 -0.01831 0.00780 0.01908 0.03787 0.04085 0.04854 0.05439 0.05563 0.07157 0.08054 0.08459 0.08578 0.09859 0.09936 0.10841 0.10881 0.11550 0.12979 0.13564 0.13642 0.13783 0.13922 0.14314 0.14513 0.15181 0.15654 0.16166 0.16935 0.17325 0.17521 0.19500 0.20056 0.20678 0.21133 0.21263 0.22053 0.22820 0.23363 0.24236 0.25063 0.25339 0.26387 0.27428 0.27550 0.27762 0.28016 0.28401 0.28758 0.29261 0.29535 0.29779 0.30871 0.31136 0.31456 0.31921 0.32565 0.33383 0.33688 0.33924 0.34133 0.34465 0.34731 0.35177 0.35376 0.35732 0.36288 0.36427 0.37222 0.37662 0.37735 0.38233 0.38500 0.38603 0.38885 0.39541 0.39613 0.39902 0.39993 0.40404 0.40604 0.40833 0.41177 0.41392 0.42824 0.43143 0.43809 0.44086 0.45012 0.45108 0.45465 0.45834 0.46524 0.46984 0.47168 0.47553 0.48241 0.48577 0.50140 0.52387 0.53231 0.54201 0.54857 0.55755 0.57465 0.57883 0.58470 0.59356 0.59963 0.60244 0.60431 0.61736 0.61961 0.62709 0.63824 0.64255 0.65022 0.66108 0.66831 0.67527 0.69521 0.70428 0.71007 0.71478 0.73315 0.74757 0.75547 0.76515 0.77884 0.79295 0.80900 0.81762 0.83978 0.84626 0.87070 0.88687 0.90327 0.90605 0.91006 0.91187 0.91627 0.91891 0.92914 0.95222 0.95762 0.96787 0.97028 0.98218 0.99936 1.00122 1.01524 1.02102 1.03404 1.04042 1.05385 1.08272 1.10636 1.12391 1.13298 1.16240 1.17930 1.18556 1.20437 1.25835 1.26668 1.28085 1.30892 1.32329 1.34581 1.35242 1.38521 1.41363 1.44192 1.48730 1.48895 1.51737 1.65285 1.68844 4.66927 4.77854 4.79624 6.33726 7.46360 22.25752 22.27448 22.27960 22.36208 22.50536 22.53709 22.54537 22.54679 22.55419 22.56004 22.60191 22.62948 22.63559 22.66821 22.66962 22.67729 22.74956 22.76693 22.77298 31.44113 31.48925 31.51330 31.53823 41.52193 41.52924 166.71983 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 45 Br P O O N N N N 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 0.012678 1.357872 -0.599366 -0.334358 -0.811812 -0.920608 -0.784610 -0.472349 0.522160 0.534482 0.373368 -0.411762 -0.415908 -0.369232 -0.355933 0.485778 -0.194878 -0.194333 -0.216419 -0.215114 -0.257750 -0.261729 -0.435003 -0.323128 -0.150357 -0.161453 -0.238616 0.353917 0.407090 0.345391 0.225632 0.228193 0.292687 0.274542 0.309110 0.226624 0.224270 0.226177 0.225707 0.229338 0.227913 0.228154 0.310709 0.252328 0.250600 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 27 Br P O O N N N N C C C C C C C C C C C C C C C C C C C 0.012678 1.357872 -0.599366 -0.334358 -0.457895 -0.513519 -0.439219 -0.163239 0.522160 0.534482 0.373368 -0.186130 -0.187715 -0.076544 -0.081390 0.485778 0.031746 0.029937 0.009758 0.010592 -0.028412 -0.033816 -0.206849 -0.012420 0.101971 0.089146 -0.238616 0.00000 -6.08421523e-01 7.93216907e-01 1.77177919e-02 3.80130242e+02 -9.16017458e+00 2.98968778e+02 2.21723263e+01 3.79219054e+01 2.01423823e+02 -4.8372 -1.2028 -0.3325 -0.0014 -0.0013 -0.0009 7.6587 12.5762 25.0900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5265 12.5111 25.0717 30.2583 32.8460 34.5043 42.2510 70.9033 84.3875 93.0827 120.1590 133.7972 142.0529 168.1900 179.7798 203.2025 221.9705 240.4934 262.0390 275.9933 287.7372 313.0858 322.8801 342.8991 371.9396 403.0795 404.8981 409.8550 418.2349 428.9197 473.9898 489.5327 509.5015 517.0721 523.7509 574.6257 589.2421 607.6544 611.7374 613.6453 614.9935 622.7098 678.4443 695.0007 697.6558 706.5164 712.0495 731.4929 736.3981 760.1499 764.1827 776.2665 782.1761 815.4667 835.4855 839.5234 847.3392 857.5670 869.3578 892.5867 903.0661 910.2691 943.4658 965.7130 970.2435 982.6607 983.0717 983.4686 986.5078 989.4084 992.2746 1007.5475 1025.2015 1028.0721 1047.5387 1064.1163 1087.4554 1089.1835 1119.1466 1171.2273 1171.8068 1188.8111 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