Gaussian 09 GINC-KIMIK2019 CBGUSER 000182015 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.26169999999973 0 1 AuxInfo=1/0/N:21,20,28,27,19,18,26,25,17,15,6,9,13,16,14,5,7,8,24,11,23,12,10,22,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:43OO1ON2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s8s9;s1s10;s8s12;s10;s7;s14;s15s16;s14;s16;s18;s19s20;s1s3s4;s3;s4s23;s23;s24;s25;s26s27;s6;s6;s9;s9;s13;s15;s17;s18;s19;s20;s21;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32055.inp" -scrdir="/scratch/" chk=000182015.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182015 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 23 23 24 25 25 26 26 27 27 28 12 22 11 22 23 22 24 6 7 8 9 29 30 10 15 11 13 11 31 32 12 14 13 33 16 18 17 34 17 19 35 20 36 21 37 21 38 39 24 25 26 27 40 28 41 28 42 43 1.4278 1.3508 1.2027 1.4292 1.4066 1.3246 1.4241 1.5077 1.4139 1.3973 1.5429 1.1067 1.1065 1.4269 1.446 1.4933 1.3971 1.5292 1.1048 1.1051 1.4258 1.46 1.3881 1.0948 1.4191 1.421 1.3542 1.0898 1.4467 1.4199 1.0906 1.3823 1.095 1.3806 1.0893 1.4121 1.0898 1.0892 1.4337 1.3866 1.3952 1.3992 1.0861 1.3976 1.0888 1.4078 1.0904 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 12 22 22 6 6 7 5 5 5 9 9 29 5 5 10 5 5 11 6 6 6 11 11 31 7 7 12 2 2 8 1 1 10 8 8 12 10 10 16 7 7 17 14 14 17 15 15 16 14 14 20 16 16 21 18 18 21 19 19 20 1 1 3 3 3 24 4 4 23 23 23 27 24 24 28 25 25 28 26 26 27 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 28 28 28 22 23 24 7 8 8 9 29 30 29 30 30 10 15 15 11 13 13 11 31 32 31 32 32 12 14 14 8 9 9 10 13 13 12 33 33 16 18 18 17 34 34 17 19 19 16 35 35 20 36 36 21 37 37 21 38 38 20 39 39 3 4 4 24 25 25 23 26 26 27 40 40 28 41 41 28 42 42 27 43 43 116.5944 102.3066 104.4515 127.687 111.1828 121.13 105.2017 111.2323 111.2622 111.3121 111.3539 106.5729 119.5586 120.3456 120.089 110.391 121.2585 128.348 106.5599 112.2151 112.1533 110.2042 110.0923 105.6635 116.0456 118.7734 125.1809 127.7264 125.6131 106.6589 117.1364 117.6306 125.0436 116.9257 121.0303 122.0355 119.0481 123.3713 117.5774 120.9353 117.9884 121.0742 120.2943 120.3772 119.3229 120.7407 121.3269 117.9297 121.3898 120.2499 118.3564 120.5155 119.0842 120.4001 120.4861 120.139 119.3746 119.6122 120.7996 119.587 108.9607 134.9652 116.0424 108.7927 127.6324 123.5748 108.4034 132.0029 119.592 115.586 121.9507 122.4632 117.2324 120.6865 122.081 121.9115 119.055 119.0336 122.1026 119.0718 118.8255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 22 22 12 12 23 23 22 22 24 24 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 29 29 29 30 30 30 5 5 15 15 5 5 10 10 5 5 13 13 5 5 11 11 6 6 31 31 32 32 7 7 14 14 7 7 12 12 1 1 10 10 10 10 18 18 10 10 16 16 7 7 34 34 14 14 19 19 14 14 17 17 14 14 36 36 16 16 37 37 18 18 38 38 3 3 25 25 3 3 24 24 4 4 23 23 23 23 40 40 24 24 41 41 25 25 42 42 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 22 22 22 22 23 23 22 22 24 24 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 13 3 4 1 4 24 25 1 3 23 26 9 29 30 9 29 30 10 15 10 15 11 13 11 13 11 31 32 11 31 32 11 31 32 12 14 12 14 17 34 17 34 2 9 2 9 12 33 12 33 2 8 2 8 2 8 1 13 1 13 16 18 16 18 8 33 8 33 17 19 17 19 20 36 20 36 16 35 16 35 15 35 15 35 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 4 26 4 26 27 40 27 40 28 41 28 41 28 42 28 42 27 43 27 43 26 43 26 43 122.6082 -62.1368 -162.0886 20.1198 -178.1755 0.0855 -0.4189 179.4864 177.9565 0.2812 -0.5322 179.9589 -179.9587 -59.3198 59.3358 -0.1228 120.5161 -120.8284 -179.4226 1.5238 0.7562 -178.2975 0.5752 -178.8892 -179.5765 0.9591 -0.3571 -121.0635 120.1756 -120.9435 118.3501 -0.4109 120.2882 -0.4182 -119.1792 -1.9975 178.1079 177.0586 -2.836 179.0041 -0.4855 -0.0445 -179.5341 178.7644 -0.7866 -1.8194 178.6296 -1.2497 177.7069 179.3905 -1.653 -178.8812 0.6819 -56.8936 122.6695 59.2709 -121.166 176.6243 1.76 -3.4887 -178.353 4.0784 -175.2565 -175.8058 4.8593 -174.9896 6.0651 -0.1483 -179.0936 -2.5428 178.325 176.8306 -2.3016 -178.5796 2.1558 2.0763 -177.1883 1.6793 -178.9342 -178.8469 0.5395 -0.3544 -179.7612 178.7869 -0.6199 1.0118 -179.1526 -178.1287 1.7068 -0.5288 179.6744 178.7493 -1.0475 0.5972 -179.8043 -179.2361 0.3624 -0.8461 179.5504 178.9522 -0.6512 0.6124 -179.8073 -179.2975 0.2827 179.802 -0.1451 -0.3056 179.7473 179.3761 -0.5336 -0.0879 -179.9977 0.154 -179.8666 -179.8992 0.0802 -0.0544 -179.9858 179.854 -0.0774 0.0212 179.9527 -179.9582 -0.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 19701 NPrTT= 103011 LenC2= 16289 LenP2D= 50681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.40D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00465 0.00758 0.01021 0.01315 0.01373 0.01574 0.01643 0.01675 0.01708 0.01733 0.01740 0.01762 0.01824 0.01912 0.01985 0.01989 0.02012 0.02026 0.02032 0.02038 0.02064 0.02066 0.02069 0.02116 0.02121 0.02140 0.02152 0.02175 0.02190 0.02221 0.02236 0.02322 0.02412 0.02678 0.03902 0.04102 0.04661 0.05420 0.05841 0.08313 0.08521 0.08627 0.11002 0.14975 0.15798 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16014 0.16067 0.17892 0.21965 0.22003 0.22353 0.22440 0.22667 0.22765 0.23707 0.24006 0.24400 0.24756 0.24833 0.24846 0.24994 0.24998 0.25112 0.25251 0.27467 0.27639 0.28443 0.29295 0.30506 0.31694 0.31857 0.32961 0.32978 0.33137 0.33183 0.34194 0.34356 0.34750 0.34758 0.34773 0.34825 0.34837 0.34885 0.34918 0.34955 0.35265 0.35838 0.36336 0.37235 0.38061 0.38743 0.39318 0.39930 0.40056 0.40537 0.42126 0.42228 0.42460 0.42776 0.42996 0.43375 0.44331 0.45375 0.45740 0.46496 0.46814 0.47103 0.47689 0.49038 0.49897 0.52853 0.56939 0.60115 0.86465 0.90206 RFO step: Lambda=-3.70258821D-08. 1 2 0.00043625 0.00000018 0.00000007 0.00000005 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 R48 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 A76 A77 A78 A79 A80 A81 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 D121 D122 D123 D124 D125 2.70516 2.55479 2.37910 2.69605 2.68974 2.49749 2.69468 2.88284 2.69681 2.64531 2.94079 2.09095 2.09094 2.74777 2.72711 2.80985 2.67662 2.91917 2.08796 2.08782 2.74096 2.78496 2.64060 2.06550 2.74382 2.71458 2.60216 2.06823 2.72362 2.70029 2.07127 2.64921 2.05292 2.64069 2.07189 2.68673 2.07013 2.06965 2.69012 2.63990 2.66031 2.67918 2.06514 2.67349 2.06614 2.68819 2.06911 2.06935 2.19784 1.79092 1.81945 2.23222 1.94649 2.10448 1.82448 1.94088 1.94243 1.94956 1.94938 1.85917 2.09923 2.08147 2.10249 1.92953 2.12286 2.23080 1.85564 1.96754 1.96928 1.90380 1.90505 1.86167 2.01686 2.06662 2.19970 2.21886 2.19569 1.86863 2.01444 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0.00000 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00015 0.00003 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00005 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00001 -0.00001 -0.00008 0.00002 0.00004 -0.00001 -0.00003 -0.00003 0.00006 -0.00003 0.00000 0.00004 -0.00004 -0.00003 0.00006 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00068 -0.00045 0.00052 0.00053 0.00037 0.00037 -0.00032 -0.00020 -0.00025 -0.00024 0.00001 0.00010 0.00015 0.00018 0.00019 0.00018 0.00021 0.00022 0.00009 0.00017 0.00006 0.00014 0.00000 -0.00008 0.00003 -0.00005 -0.00028 -0.00032 -0.00039 -0.00035 -0.00039 -0.00046 -0.00036 -0.00040 -0.00047 -0.00004 0.00015 -0.00012 0.00007 -0.00014 -0.00015 -0.00007 -0.00007 0.00012 -0.00019 0.00021 -0.00010 0.00002 0.00000 -0.00007 -0.00010 -0.00001 0.00029 0.00008 0.00038 0.00005 0.00035 0.00026 0.00002 0.00005 -0.00019 -0.00004 -0.00004 0.00018 0.00018 -0.00026 -0.00023 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00005 -0.00004 -0.00006 -0.00005 0.00002 0.00011 0.00003 0.00012 0.00001 -0.00008 0.00002 -0.00007 0.00007 0.00007 0.00006 0.00006 0.00007 0.00010 0.00006 0.00009 -0.00005 -0.00004 -0.00006 -0.00004 -0.00002 -0.00003 -0.00005 -0.00006 0.00021 0.00013 0.00009 0.00002 -0.00017 -0.00007 -0.00003 0.00007 -0.00009 -0.00007 0.00000 0.00002 0.00002 0.00006 -0.00008 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 2.70500 2.55472 2.37903 2.69597 2.68974 2.49752 2.69466 2.88282 2.69684 2.64525 2.94075 2.09094 2.09094 2.74771 2.72711 2.80990 2.67659 2.91923 2.08796 2.08782 2.74099 2.78498 2.64063 2.06550 2.74379 2.71458 2.60214 2.06823 2.72362 2.70029 2.07126 2.64920 2.05291 2.64067 2.07189 2.68671 2.07013 2.06965 2.69011 2.63989 2.66031 2.67917 2.06515 2.67349 2.06614 2.68818 2.06910 2.06935 2.19799 1.79094 1.81946 2.23224 1.94650 2.10444 1.82450 1.94093 1.94236 1.94956 1.94937 1.85919 2.09922 2.08145 2.10252 1.92953 2.12294 2.23072 1.85564 1.96762 1.96927 1.90379 1.90497 1.86169 2.01690 2.06661 2.19967 2.21883 2.19575 1.86860 2.01444 2.10001 2.16874 2.05414 2.11283 2.11622 2.06930 2.18035 2.03354 2.11385 2.06632 2.10301 2.10658 2.10387 2.07274 2.10751 2.10837 2.06730 2.12564 2.08839 2.06915 2.11570 2.06581 2.10168 2.11244 2.07860 2.09215 2.07519 2.10634 2.10165 1.93197 2.32685 2.02437 1.88098 2.23712 2.16508 1.90903 2.28104 2.09312 2.01616 2.13556 2.13146 2.04569 2.11039 2.12711 2.12199 2.07812 2.08307 2.12433 2.08102 2.07784 -3.13735 0.00458 3.13770 -0.00409 -3.14151 0.00024 -0.00018 3.14125 -3.14158 -0.00019 0.00006 -3.14129 3.13964 -1.03715 1.03272 -0.00304 2.10336 -2.10996 3.14003 -0.00134 -0.00039 3.14143 0.00074 -3.14107 3.14134 -0.00048 0.00401 -2.08117 2.09158 -2.09663 2.10137 -0.00906 2.10627 0.02109 -2.08934 0.00137 -3.13989 -3.14044 0.00148 3.14039 -0.00139 -0.00098 3.14042 -3.13996 0.00192 0.00187 -3.13943 0.00024 -3.14104 3.14157 0.00028 3.13817 -0.00371 -1.01868 2.12263 1.00920 -2.13268 3.14027 -0.00167 -0.00168 3.13956 -0.00066 3.13995 3.14130 -0.00128 -3.14107 0.00021 0.00089 -3.14101 -0.00066 3.14033 -3.14135 -0.00036 -3.14014 0.00143 0.00049 -3.14113 -0.00038 -3.14138 3.14140 0.00040 0.00121 -3.14096 -3.13979 0.00123 0.00000 -3.14090 3.14100 0.00010 -0.00025 3.14123 3.14137 -0.00034 0.00025 -3.14119 3.14114 -0.00031 -0.00013 3.14132 3.14158 -0.00016 0.00008 3.14146 -3.14135 0.00003 -3.14140 0.00025 0.00000 -3.14154 3.14137 0.00002 0.00004 -3.14131 -0.00009 -3.14153 3.14145 0.00001 -0.00014 -3.14152 3.14121 -0.00017 0.00017 3.14155 -3.14158 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.001773 0.000436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.042373e-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 R48 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 23 23 24 25 25 26 26 27 27 28 12 22 11 22 23 22 24 6 7 8 9 29 30 10 15 11 13 11 31 32 12 14 13 33 16 18 17 34 17 19 35 20 36 21 37 21 38 39 24 25 26 27 40 28 41 28 42 43 1.4315 1.3519 1.259 1.4267 1.4233 1.3216 1.426 1.5255 1.4271 1.3998 1.5562 1.1065 1.1065 1.4541 1.4431 1.4869 1.4164 1.5448 1.1049 1.1048 1.4505 1.4737 1.3973 1.093 1.452 1.4365 1.377 1.0945 1.4413 1.4289 1.0961 1.4019 1.0864 1.3974 1.0964 1.4218 1.0955 1.0952 1.4235 1.397 1.4078 1.4178 1.0928 1.4148 1.0934 1.4225 1.0949 1.0951 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 12 22 22 6 6 7 5 5 5 9 9 29 5 5 10 5 5 11 6 6 6 11 11 31 7 7 12 2 2 8 1 1 10 8 8 12 10 10 16 7 7 17 14 14 17 15 15 16 14 14 20 16 16 21 18 18 21 19 19 20 1 1 3 3 3 24 4 4 23 23 23 27 24 24 28 25 25 28 26 26 27 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 28 28 28 22 23 24 7 8 8 9 29 30 29 30 30 10 15 15 11 13 13 11 31 32 31 32 32 12 14 14 8 9 9 10 13 13 12 33 33 16 18 18 17 34 34 17 19 19 16 35 35 20 36 36 21 37 37 21 38 38 20 39 39 3 4 4 24 25 25 23 26 26 27 40 40 28 41 41 28 42 42 27 43 43 125.9267 102.612 104.2469 127.8968 111.5255 120.5777 104.535 111.2043 111.2928 111.7017 111.6915 106.5225 120.2768 119.2593 120.4639 110.5537 121.6309 127.8154 106.3205 112.7319 112.8314 109.0795 109.1515 106.6657 115.5577 118.4089 126.0335 127.1313 125.804 107.0647 115.419 120.3193 124.2617 117.6952 121.0527 121.2521 118.5625 124.9253 116.5122 121.1154 118.3933 120.4913 120.6966 120.5431 118.7603 120.7526 120.7983 118.4491 121.7915 119.6568 118.5517 121.2207 118.3625 120.4168 121.0328 119.0953 119.8719 118.8997 120.6833 120.4169 110.6923 133.3192 115.9885 107.7732 128.178 124.0488 109.3795 130.6921 119.9284 115.5177 122.3597 122.1226 117.2088 120.9153 121.8759 121.5817 119.0672 119.3511 121.7145 119.2342 119.0513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 22 22 12 12 23 23 22 22 24 24 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 29 29 29 30 30 30 5 5 15 15 5 5 10 10 5 5 13 13 5 5 11 11 6 6 31 31 32 32 7 7 14 14 7 7 12 12 1 1 10 10 10 10 18 18 10 10 16 16 7 7 34 34 14 14 19 19 14 14 17 17 14 14 36 36 16 16 37 37 18 18 38 38 3 3 25 25 3 3 24 24 4 4 23 23 23 23 40 40 24 24 41 41 25 25 42 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 22 22 22 22 23 23 22 22 24 24 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 13 3 4 1 4 24 25 1 3 23 26 9 29 30 9 29 30 10 15 10 15 11 13 11 13 11 31 32 11 31 32 11 31 32 12 14 12 14 17 34 17 34 2 9 2 9 12 33 12 33 2 8 2 8 2 8 1 13 1 13 16 18 16 18 8 33 8 33 17 19 17 19 20 36 20 36 16 35 16 35 15 35 15 35 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 4 26 4 26 27 40 27 40 28 41 28 41 28 42 28 42 27 43 27 43 26 43 26 -179.7178 0.2885 179.747 -0.2645 -180.0167 -0.0074 0.0084 179.9919 -179.985 0.0031 0.0026 -179.9884 179.8796 -59.4347 59.1591 -0.1843 120.5013 -120.9048 179.9052 -0.0866 -0.0257 179.9825 0.0424 -179.9657 179.9838 -0.0243 0.246 -119.2239 119.8614 -120.1081 120.4219 -0.4927 120.701 1.2311 -119.6836 0.0813 -179.911 -179.927 0.0807 179.9393 -0.0713 -0.0524 179.937 -179.9137 0.121 0.0951 -179.8703 0.0124 -179.9684 180.0028 0.022 179.8048 -0.2293 -58.3702 121.5957 57.8203 -122.2138 179.9096 -0.0969 -0.0987 179.8947 -0.0356 179.9082 179.973 -0.0832 -179.9554 0.0254 0.0515 -179.9677 -0.0376 179.9285 -179.9861 -0.02 -179.9135 0.0842 0.0313 -179.971 -0.0233 -179.9946 179.9875 0.0162 0.0688 -179.9593 -179.8979 0.074 -0.0039 -179.9643 179.9628 0.0025 -0.0188 179.9731 179.9834 -0.0246 0.0175 -179.975 179.977 -0.0155 -0.0064 179.9861 180.0017 -0.0058 -0.0072 179.9849 -179.9916 0.0006 -179.9796 0.018 0.0015 -180.001 179.9924 0.0055 0.0022 -179.9848 -0.0064 -179.9998 179.996 0.0026 -0.0072 -179.9957 179.9796 -0.0088 0.0097 179.9982 -179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.26169999999973 AuxInfo=1/0/N:21,20,28,27,19,18,26,25,17,15,6,9,13,16,14,5,7,8,24,11,23,12,10,22,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:43OO1ON2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s8s9;s1s10;s8s12;s10;s7;s14;s15s16;s14;s16;s18;s19s20;s1s3s4;s3;s4s23;s23;s24;s25;s26s27;s6;s6;s9;s9;s13;s15;s17;s18;s19;s20;s21;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.443084 0.000000 2.263214 7.096379 0.000000 2.471487 5.298217 2.336566 0.000000 4.176849 3.533871 6.273958 5.122758 0.000000 5.670043 3.627545 7.747404 6.425027 1.507717 0.000000 3.717424 4.819099 5.778475 5.080589 1.413870 2.622724 0.000000 3.672793 2.423645 5.670800 4.267713 1.397305 2.397539 2.448304 0.000000 6.090070 2.434443 8.070587 6.465064 2.423555 1.542874 3.809234 2.424342 0.000000 2.434840 5.228888 4.444296 4.128635 2.454690 3.894158 1.426890 2.840558 4.830977 0.000000 5.005250 1.202656 6.870881 5.202629 2.374102 2.462453 3.718421 1.493279 1.529161 4.319362 0.000000 1.427790 4.458503 3.572875 2.970400 2.751233 4.246430 2.419800 2.373871 4.745847 1.425777 3.810172 0.000000 2.409118 3.099527 4.331017 3.064132 2.435232 3.724697 2.853325 1.397108 3.793090 2.496526 2.602036 1.388135 0.000000 2.920211 6.684966 4.482074 4.811322 3.780123 5.105931 2.484618 4.299918 6.199104 1.460040 5.774698 2.561900 3.849087 0.000000 4.922865 6.014621 6.867137 6.346569 2.481064 3.066805 1.445990 3.766978 4.537821 2.489120 4.844872 3.758186 4.298627 2.855445 0.000000 4.335547 7.544429 5.809255 6.101815 4.251123 5.302756 2.837295 5.121432 6.623520 2.481429 6.509364 3.821619 4.976711 1.419074 2.435120 0.000000 5.159913 7.229493 6.878309 6.758507 3.719095 4.420992 2.436823 4.884098 5.882860 2.858452 6.091217 4.278861 5.140212 2.485560 1.354224 1.446720 0.000000 2.705785 7.493575 3.666098 4.669732 4.987055 6.396475 3.808800 5.235980 7.359098 2.536409 6.727217 3.064847 4.451461 1.420992 4.272967 2.429001 3.763828 0.000000 5.253843 8.941022 6.355517 7.025657 5.670540 6.685656 4.256842 6.517863 8.034610 3.788814 7.922171 5.020444 6.269656 2.463266 3.715064 1.419881 2.474073 2.795597 0.000000 3.997088 8.864775 4.478603 5.808693 6.208829 7.548900 4.927615 6.575931 8.616257 3.797787 8.068353 4.444885 5.832190 2.444587 5.084834 2.799344 4.245370 1.382266 2.413834 0.000000 5.124306 9.523090 5.802977 6.904011 6.504007 7.680118 5.115496 7.136223 8.921216 4.298091 8.603867 5.271815 6.627232 2.838813 4.864825 2.431634 3.742996 2.425920 1.380593 1.412075 0.000000 1.350850 5.718307 1.429234 1.324583 4.970052 6.410967 4.653167 4.285433 6.665655 3.452321 5.462129 2.364371 2.957291 3.903055 5.870671 5.274523 6.114697 3.542141 6.107324 4.678860 5.866089 0.000000 3.424977 7.512029 1.406598 2.317908 7.108552 8.515644 6.752878 6.385756 8.693946 5.515707 7.432313 4.560464 5.071942 5.653209 7.869609 6.933850 7.941071 4.916214 7.473935 5.650374 6.922168 2.208667 0.000000 3.520027 6.547877 2.309418 1.424067 6.525634 7.819082 6.406260 5.685192 7.835530 5.369800 6.557226 4.295174 4.478698 5.821986 7.602703 7.090676 7.882610 5.417339 7.836442 6.352541 7.518941 2.173471 1.433725 0.000000 4.715082 8.829634 2.506627 3.647722 8.482788 9.892825 8.074292 7.771765 10.071433 6.802494 8.798328 5.913638 6.453988 6.782357 9.132458 8.002910 9.098830 5.881937 8.372920 6.381020 7.656124 3.572882 1.386647 2.485411 0.000000 4.885422 7.151126 3.620876 2.575545 7.519961 8.697650 7.523359 6.623866 8.573939 6.600621 7.300035 5.535342 5.535971 7.098828 8.704627 8.310193 9.033571 6.740374 9.047950 7.622194 8.744541 3.550535 2.444908 1.395157 2.890118 0.000000 5.771695 9.247543 3.710258 4.181418 9.235329 10.566807 8.954803 8.446007 10.620054 7.779592 9.327664 6.832660 7.190324 7.879117 10.039423 9.077050 10.086612 7.095644 9.496852 7.628123 8.846358 4.501848 2.357161 2.784608 1.399161 2.454870 0.000000 5.838480 8.510295 4.132563 3.770989 8.817847 10.039896 8.716121 7.953482 9.957510 7.692575 8.673401 6.674648 6.805508 8.011960 9.850741 9.208800 10.056210 7.456569 9.792106 8.162605 9.323270 4.491405 2.742722 2.384203 2.453932 1.397637 1.407751 0.000000 6.221723 4.346713 8.179384 6.787081 2.169428 1.106658 2.971010 3.154522 2.201426 4.298770 3.230190 4.802955 4.403816 5.379021 3.074083 5.389708 4.367117 6.723501 6.714314 7.793148 7.793904 6.858626 8.871490 8.125169 10.223253 8.924027 10.834591 10.258451 0.000000 6.203200 4.334937 8.378981 7.263103 2.169691 1.106513 2.971503 3.156704 2.201843 4.294085 3.225862 4.810797 4.415102 5.361550 3.093746 5.392479 4.389491 6.679490 6.715880 7.753725 7.776346 7.100004 9.262430 8.673604 10.637908 9.628971 11.398255 10.950847 1.774154 0.000000 6.789301 2.782286 8.836043 7.317986 3.201437 2.211341 4.533143 3.192652 1.104814 5.567466 2.173913 5.482935 4.507481 6.907777 5.170257 7.296756 6.509075 8.059077 8.692407 9.306051 9.595786 7.452670 9.513735 8.696360 10.892318 9.456420 11.473553 10.833936 2.948445 2.363522 0.000000 6.795327 2.793496 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0.14613 0.42127 0.40747 1.13243 0.85922 0.97392 0.83687 1.19311 1.21479 1.00231 0.31754 0.29486 0.32633 1.13243 0.85918 0.96007 0.90499 1.02072 1.16690 1.22428 0.20645 0.35565 0.41666 1.15977 0.83027 0.88424 0.77148 0.93706 1.04916 0.93379 0.05175 0.25190 0.20368 1.17436 0.81360 0.75478 0.43945 0.89685 0.93065 0.76812 0.01158 -0.04909 0.17790 1.17420 0.81419 0.72007 0.64575 0.90929 0.85860 0.92823 0.17181 0.06845 0.22780 1.17428 0.81372 0.74887 0.47317 0.89933 0.92788 0.80857 -0.17147 -0.15838 0.14446 1.17429 0.81369 0.75006 0.48104 0.91263 0.91692 0.80876 -0.19225 -0.04829 0.18144 1.17423 0.81414 0.72335 0.64957 0.88074 0.89010 0.92330 0.13656 0.11870 0.23378 1.17428 0.81367 0.74945 0.48135 0.89685 0.92631 0.80296 0.00054 -0.09500 0.20031 1.17457 0.81369 0.79354 0.29913 0.87641 0.90644 0.71481 0.14385 0.13885 0.15359 1.17438 0.81371 0.76439 0.36727 0.79213 0.91206 0.84765 -0.07320 -0.01890 0.14029 1.17429 0.81389 0.75061 0.57137 0.94248 0.92013 0.78371 0.18707 0.23783 0.22080 1.17429 0.81371 0.74961 0.46841 0.90657 0.90657 0.81404 -0.05481 -0.09980 0.14117 1.17432 0.81393 0.74822 0.56641 0.90039 0.94923 0.79077 0.16358 0.12052 0.22751 1.17432 0.81377 0.75528 0.43925 0.89494 0.93226 0.79619 -0.23186 -0.11524 0.10980 1.17435 0.81391 0.75139 0.56386 0.89935 0.94643 0.78382 0.14843 0.19100 0.22516 1.17434 0.81389 0.75409 0.55737 0.91309 0.93466 0.78474 0.18979 -0.00714 0.21926 1.17434 0.81396 0.75184 0.55428 0.91494 0.92061 0.79865 0.20803 0.08268 0.23908 1.17437 0.81405 0.75366 0.53532 0.89655 0.93944 0.78791 0.12020 0.05361 0.20716 1.17438 0.81408 0.75501 0.53355 0.89077 0.94937 0.78222 0.01675 0.14755 0.18332 1.17440 0.81412 0.79153 0.24420 0.80018 0.82960 0.86615 0.00392 0.16819 0.15016 1.17436 0.81388 0.77093 0.31334 0.82753 0.90955 0.83072 -0.06780 0.05782 0.15085 1.17433 0.81397 0.76562 0.36147 0.85520 0.87755 0.87279 -0.03061 0.09816 0.14410 1.17431 0.81411 0.74921 0.54096 0.89378 0.91202 0.84347 0.05061 0.18991 0.19651 1.17434 0.81408 0.75232 0.53846 0.89991 0.90972 0.82514 0.03259 0.18103 0.20017 1.17438 0.81415 0.75528 0.51220 0.92197 0.88228 0.81454 0.13790 0.05784 0.14270 1.17438 0.81415 0.75485 0.51267 0.91707 0.87880 0.82582 0.09662 0.04504 0.19727 0.51062 0.24585 0.51067 0.24511 0.50743 0.23838 0.50719 0.23857 0.50459 0.18772 0.51979 0.22826 0.51814 0.23819 0.50938 0.18147 0.51947 0.23304 0.51835 0.24357 0.51901 0.24577 0.51429 0.22654 0.51378 0.22687 0.51732 0.24787 0.51732 0.24951 -2.0248 -3.1807 -1.9131 4.2281 -122.7237 -162.0690 -162.2111 -7.9841 3.3450 -6.1787 26.2775 -13.0677 -13.2098 -7.9841 3.3450 -6.1787 46.3695 -174.4790 10.2188 -33.6958 3.4956 -51.1482 1.9730 11.7273 -27.4300 -18.2124 -8345.6289 -5926.7138 -593.6603 74.3057 -57.0458 286.6776 -148.5836 45.0022 2.4548 -2232.8263 -1691.9410 -1059.7051 -34.8664 93.3054 102.1499 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 0 350.26169999999973 AuxInfo=1/0/N:21,20,28,27,19,18,26,25,17,15,6,9,13,16,14,5,7,8,24,11,23,12,10,22,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:43OO1ON2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s8s9;s1s10;s8s12;s10;s7;s14;s15s16;s14;s16;s18;s19s20;s1s3s4;s3;s4s23;s23;s24;s25;s26s27;s6;s6;s9;s9;s13;s15;s17;s18;s19;s20;s21;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.503677 0.000000 2.286098 6.992661 0.000000 2.454798 4.918736 2.331214 0.000000 4.231444 3.585402 6.450566 5.380810 0.000000 5.744347 3.703182 7.935998 6.689432 1.525534 0.000000 3.745999 4.872155 6.031060 5.493728 1.427089 2.652985 0.000000 3.730719 2.460870 5.737140 4.285390 1.399836 2.419480 2.455321 0.000000 6.162136 2.499345 8.158448 6.522251 2.437344 1.556201 3.837871 2.438285 0.000000 2.436288 5.287921 4.686329 4.525208 2.498653 3.955029 1.454056 2.872743 4.886519 0.000000 5.056066 1.258963 6.864146 5.064391 2.373173 2.481754 3.725604 1.486908 1.544757 4.347529 0.000000 1.431510 4.492792 3.672550 3.104888 2.800350 4.313224 2.457203 2.408011 4.799081 1.450451 3.831806 0.000000 2.453849 3.117430 4.334095 2.934344 2.458742 3.767528 2.868722 1.416406 3.824409 2.517623 2.607612 1.397344 0.000000 2.933589 6.758755 4.841448 5.345478 3.828610 5.167400 2.514994 4.345253 6.261448 1.473738 5.815337 2.605881 3.891259 0.000000 4.949749 6.061734 7.196979 6.885295 2.476364 3.069976 1.443126 3.763456 4.548059 2.514883 4.840350 3.797266 4.311389 2.887336 0.000000 4.381087 7.623318 6.261346 6.771983 4.286354 5.340018 2.859732 5.162508 6.669645 2.515208 6.544239 3.888603 5.030059 1.451965 2.450111 0.000000 5.196971 7.301695 7.293113 7.415178 3.743057 4.446879 2.456128 4.910124 5.917959 2.892869 6.114078 4.337332 5.179553 2.514375 1.377003 1.441278 0.000000 2.765270 7.613186 4.063868 5.178602 5.074631 6.494433 3.868231 5.331739 7.464577 2.580588 6.817572 3.149386 4.546310 1.436493 4.319447 2.456382 3.791758 0.000000 5.317599 9.031989 6.881433 7.769245 5.714134 6.725717 4.288048 6.572037 8.086755 3.832239 7.968228 5.102338 6.340264 2.501753 3.736256 1.428930 2.470010 2.819892 0.000000 4.087285 8.999888 4.978599 6.424952 6.300135 7.644637 4.991694 6.682131 8.724901 3.856494 8.168792 4.549755 5.945930 2.480067 5.131621 2.825251 4.265948 1.401903 2.427837 0.000000 5.216354 9.650394 6.356637 7.636401 6.584125 7.758412 5.176402 7.230338 9.013093 4.363975 8.690338 5.380974 6.734867 2.891648 4.910665 2.462629 3.761382 2.458005 1.397391 1.421756 0.000000 1.351937 5.584332 1.426689 1.321616 5.160054 6.609336 4.929695 4.345336 6.751251 3.726976 5.438735 2.479524 2.932289 4.275266 6.217133 5.725928 6.539490 3.924693 6.607088 5.126439 6.373832 0.000000 3.456775 7.242204 1.423348 2.325299 7.359818 8.777726 7.146173 6.441105 8.774702 5.891814 7.356872 4.702569 5.031182 6.205918 8.402075 7.641696 8.611431 5.485637 8.301345 6.383641 7.771645 2.224442 0.000000 3.515230 6.105423 2.299870 1.425964 6.805782 8.110741 6.867497 5.700885 7.887193 5.804867 6.396285 4.435217 4.360116 6.444619 8.232463 7.894692 8.666445 6.023235 8.758780 7.121282 8.438393 2.169708 1.423548 0.000000 4.762731 8.549726 2.536831 3.666011 8.750495 10.174018 8.491338 7.836641 10.159181 7.193756 8.725402 6.064912 6.427778 7.366336 9.708593 8.770579 9.829305 6.480568 9.291055 7.185908 8.604561 3.599103 1.396972 2.490967 0.000000 4.884627 6.520565 3.631613 2.575439 7.827360 9.019223 8.055878 6.604063 8.586574 7.093263 7.049321 5.680137 5.373171 7.818170 9.457243 9.264022 9.977493 7.430715 10.158240 8.521914 9.845145 3.555117 2.451128 1.407778 2.908749 0.000000 5.824045 8.826242 3.753638 4.209583 9.548626 10.894756 9.462506 8.494923 10.691570 8.252071 9.192552 7.005880 7.130125 8.580728 10.753742 10.010551 10.991911 7.793590 10.612939 8.567249 9.981231 4.539208 2.380757 2.806554 1.417762 2.478109 0.000000 5.871424 7.932428 4.168947 3.792002 9.146467 10.383546 9.272519 7.964319 9.992908 8.207527 8.458390 6.844477 6.687914 8.772208 10.641699 10.223733 11.055080 8.196068 10.992847 9.144966 10.525318 4.520519 2.764993 2.409288 2.479132 1.414751 1.422529 0.000000 6.281072 4.415169 8.493713 7.346018 2.184633 1.106482 3.000639 3.173954 2.217994 4.354300 3.246713 4.871003 4.448534 5.427677 3.090293 5.422240 4.402056 6.790194 6.746291 7.857344 7.851862 7.204833 9.381710 8.762193 10.770386 9.693747 11.524765 11.045544 0.000000 6.283541 4.420397 8.494434 7.347775 2.185742 1.106478 3.000430 3.177404 2.217862 4.355704 3.250800 4.873569 4.452113 5.428822 3.087009 5.421905 4.399521 6.792518 6.746395 7.859692 7.853266 7.206479 9.382104 8.763068 10.770185 9.694344 11.524411 11.045542 1.773403 0.000000 6.847316 2.827916 8.792575 7.093064 3.207285 2.229670 4.555534 3.186277 1.104901 5.611772 2.173229 5.511850 4.509387 6.966123 5.177603 7.336312 6.537522 8.168451 8.738390 9.418326 9.685635 7.386530 9.357057 8.423002 10.727516 9.049799 11.206745 10.456062 2.979857 2.392239 0.000000 6.854839 2.825953 8.802219 7.101370 3.212661 2.230845 4.561913 3.191187 1.104825 5.618653 2.174104 5.518832 4.515262 6.972887 5.183609 7.342717 6.543664 8.175019 8.744381 9.424530 9.691592 7.395118 9.367100 8.432297 10.738244 9.059047 11.217490 10.466092 2.394081 2.976800 1.772462 0.000000 2.703898 2.948365 4.053663 2.174982 3.449228 4.608500 3.961734 2.190443 4.347410 3.504885 2.901662 2.175318 1.093015 4.779482 5.404335 6.013939 6.251921 5.214552 7.270268 6.609452 7.535567 2.637790 4.455255 3.553495 5.825890 4.414294 6.359757 5.775599 5.311882 5.315960 4.948197 4.953463 0.000000 5.897264 6.121801 8.171159 7.661869 2.675996 2.670153 2.186910 4.072693 4.225843 3.493613 4.864026 4.643841 4.909368 3.981668 1.094461 3.447478 2.150206 5.413825 4.618883 6.196372 5.877451 7.112313 9.323506 9.047272 10.657285 10.210388 11.647978 11.448587 2.505299 2.498546 4.770093 4.775454 5.982313 0.000000 6.270240 8.214911 8.323387 8.509793 4.629771 5.087604 3.455860 5.882262 6.620463 3.988774 6.995028 5.433272 6.246809 3.494138 2.154777 2.187178 1.096067 4.643105 2.666646 4.864496 4.062062 7.617304 9.662424 9.752922 10.854903 11.069964 12.042893 12.136314 4.907871 4.904152 7.184355 7.190131 7.326364 2.493546 0.000000 2.017348 7.325018 2.983276 4.282226 5.265724 6.762980 4.263571 5.233050 7.537299 2.830120 6.684390 2.858547 4.207598 2.188153 4.999239 3.450836 4.689967 1.086358 3.905757 2.145068 3.429861 2.981417 4.406375 5.008817 5.396754 6.415333 6.707350 7.130805 7.147229 7.150196 8.238930 8.245593 4.676814 6.080916 5.616733 0.000000 6.365857 9.734530 7.976658 8.808639 6.278495 7.103110 4.884376 7.280949 8.552513 4.689794 8.609821 6.039660 7.205457 3.482945 4.034321 2.175414 2.660062 3.916153 1.096398 3.429923 2.169366 7.672356 9.395829 9.831430 10.386248 11.226874 11.709330 12.080939 7.021824 7.021181 9.168847 9.174408 8.182733 4.726337 2.385309 5.002122 0.000000 4.467488 9.696662 4.836973 6.608636 7.223741 8.617782 5.971178 7.471928 9.622095 4.736228 8.954101 5.204101 6.591545 3.462381 6.203980 3.920683 5.361407 2.158452 3.421552 1.095463 2.184691 5.287024 6.171238 7.096899 6.782409 8.463721 8.194026 8.924731 8.860500 8.863505 10.315879 10.321942 7.125782 7.276512 5.941250 2.453815 4.339139 0.000000 6.210676 10.745546 7.148439 8.594281 7.656132 8.792238 6.240515 8.324696 10.078186 5.459158 9.782599 6.457015 7.819769 3.986823 5.874704 3.457717 4.640283 3.447982 2.171207 2.190341 1.095214 7.306172 8.539897 9.311146 9.259694 10.710718 10.661357 11.304796 8.847765 8.849302 10.741793 10.747476 8.600398 6.787194 4.750313 4.327301 2.511364 2.521865 0.000000 5.151186 9.426938 2.868359 4.508351 9.303697 10.773062 8.890591 8.506547 10.886759 7.519357 9.504126 6.538785 7.090280 7.478641 10.013751 8.820429 9.985745 6.425959 9.176074 6.928683 8.346791 4.169867 2.186327 3.484744 1.092827 4.001551 2.202730 3.478086 11.335273 11.334820 11.479547 11.490594 6.608313 11.012559 10.965477 5.374417 10.258791 6.374745 8.892646 0.000000 5.351092 5.945528 4.480963 2.902764 7.734230 8.792569 8.154069 6.421746 8.182358 7.354239 6.638598 5.906611 5.340289 8.246775 9.587276 9.667497 10.243901 8.031140 10.668604 9.209915 10.479914 4.106776 3.449270 2.181479 4.002096 1.093354 3.475743 2.197872 9.485535 9.486414 8.586478 8.594898 4.288129 10.248247 11.339774 7.071374 11.711167 9.251386 11.397673 5.094887 0.000000 6.837072 9.895138 4.682403 5.303514 10.632012 11.986253 10.512518 9.588585 11.784699 9.272416 10.282807 8.059258 8.220335 9.523277 11.782205 10.935799 11.968100 8.651758 11.459838 9.321850 10.743236 5.582917 3.380609 3.901206 2.171928 3.458648 1.094924 2.179301 12.610993 12.610309 12.293290 12.304412 7.454568 12.694832 13.004906 7.568442 12.554381 8.851788 11.355701 2.531003 4.368233 0.000000 6.909621 8.468475 5.263217 4.721388 9.995977 11.165725 10.214073 8.757034 10.659218 9.205149 9.114906 7.814741 7.543552 9.826204 11.605076 11.278140 12.071921 9.282222 12.072895 10.239885 11.619068 5.558034 3.859771 3.405626 3.458339 2.171149 2.176140 1.095053 11.838584 11.838435 11.076785 11.086695 6.571335 12.375548 13.158505 8.220331 13.158765 10.014682 12.399663 4.369556 2.527079 2.490967 0.000000 0.2294530 0.1229789 0.0801468 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= 296 296 296 296 296 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 19701 NPrTT= 103011 LenC2= 15988 LenP2D= 49582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.21D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 295 295 295 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1201.97853529085 -1201.88696679975 0.091568491104 -1202.28164300497 -0.394676205225 -1202.32531396793 -0.043670962964 -1202.40620517701 -0.080891209078 -1202.41368920613 -0.007484029119 -1202.41504869929 -0.001359493161 -1202.41516929726 -0.000120597972 -1202.41519726336 -0.000027966099 -1202.41515369099 0.000043572370 -1202.41517846484 -0.000024773847 -1202.41516927550 0.000009189344 -1202.41517964472 -0.000010369228 -1202.41518000180 -0.000000357079 -1202.41518000477 -0.000000002968 -1202.41518000501 -0.000000000236 -1202.41518000511 -0.000000000097 -1202.41518000507 0.000000000034 -1202.41518001 18 1.197698956520e+03 -7.513897306271e+03 2.757122191055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 939524096 MDV= 939326491 LenX= 939326491 LenY= 939229950 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. -7.96622902e-01 -1.25136488e+00 -7.52676045e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001987588 0.009980220 -0.004903221 0.055351533 0.059473118 0.025869295 -0.001639576 0.003077338 0.000083545 -0.010018410 -0.001501202 0.004071046 0.000389641 0.003114869 0.000355205 -0.010122296 0.000623484 -0.004186560 -0.011413418 0.001515602 -0.006053935 -0.006932936 0.007662208 -0.004167756 -0.010200272 0.004538126 -0.003850899 0.003208295 -0.004413967 0.002972855 -0.045183509 -0.055204397 -0.021460016 -0.001940027 0.001554603 0.007680263 0.009531302 -0.000277008 0.003880552 0.010193353 0.007664423 0.005055972 0.001244812 0.021243445 0.002280422 -0.016471990 -0.000865059 -0.007653467 0.001847157 -0.021017010 -0.000823233 0.015057140 0.006377781 0.007152619 -0.007839193 0.003397049 -0.003624243 0.001733223 -0.011446163 0.000980199 0.004846119 -0.012512534 0.001363170 0.018125739 -0.003816603 0.000650311 0.002444303 0.006831328 -0.004883743 -0.008807377 -0.014228923 0.011341893 -0.004429278 -0.006594645 0.005509791 -0.006907436 0.009819646 -0.003633095 0.012399198 -0.003318724 -0.002475467 0.010546661 0.002832575 -0.005549005 -0.000760994 -0.000686746 0.000175209 -0.000482677 -0.000635146 -0.000631240 0.001473924 0.000308329 0.001352259 0.002019563 0.000231022 0.000133475 -0.001218567 -0.001449175 0.000312912 -0.002792971 0.001465689 -0.001173012 -0.003156023 -0.001467736 -0.001411696 -0.006419500 -0.003957185 -0.002861951 -0.004098786 -0.001165933 -0.001706411 0.003045422 -0.001214168 0.001713965 -0.000985506 -0.004330284 -0.000578398 0.001071386 -0.004167313 0.002158906 -0.000030651 0.002756719 -0.001691407 0.002885408 -0.001418949 -0.000140972 0.002449630 0.001221294 -0.001634139 0.059473118 0.011683747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1202.43055139739 -1202.43058801449 -0.000036617100 -1202.43058794886 0.000000065629 -1202.43058816491 -0.000000216044 -1202.43058823123 -0.000000066325 -1202.43058824027 -0.000000009034 -1202.43058824054 -0.000000000270 -1202.43058824068 -0.000000000141 -1202.43058824065 0.000000000030 -1202.43058824 9 1.196641502257e+03 -7.427205179242e+03 2.714431604309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 939524096 MDV= 939326491 LenX= 939326491 LenY= 939229950 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.849398 -18.847629 -18.750626 -14.022439 -10.063267 -9.996111 -9.985345 -9.977851 -9.953589 -9.948164 -9.935897 -9.935382 -9.932007 -9.928897 -9.928144 -9.922080 -9.921456 -9.920410 -9.920098 -9.919682 -9.919026 -9.918757 -9.917521 -9.915445 -9.914395 -9.912184 -9.910529 -9.906242 -1.069087 -1.016636 -0.944728 -0.874357 -0.823230 -0.794863 -0.790157 -0.759893 -0.750289 -0.708393 -0.703945 -0.695042 -0.690029 -0.668112 -0.661352 -0.627999 -0.614285 -0.584880 -0.575020 -0.573925 -0.562845 -0.551488 -0.526634 -0.519235 -0.494449 -0.489904 -0.474461 -0.463266 -0.458481 -0.455965 -0.453734 -0.438380 -0.433671 -0.414444 -0.411372 -0.409096 -0.406164 -0.395860 -0.391525 -0.387507 -0.379733 -0.373286 -0.367744 -0.363284 -0.359300 -0.353369 -0.348084 -0.343252 -0.336997 -0.336651 -0.332122 -0.325225 -0.321893 -0.321578 -0.307099 -0.306491 -0.300666 -0.291943 -0.282566 -0.262257 -0.253072 -0.247221 -0.230788 -0.225271 -0.210693 -0.201833 -0.198490 -0.098677 -0.085221 -0.066735 -0.046624 -0.041151 -0.031810 -0.013426 0.001615 0.018153 0.033095 0.072726 0.078991 0.081450 0.083023 0.095113 0.097653 0.101840 0.106270 0.114001 0.115321 0.124034 0.129064 0.131647 0.133351 0.137080 0.141826 0.144232 0.151064 0.153020 0.156208 0.167856 0.176174 0.178188 0.192386 0.198465 0.207619 0.211238 0.213550 0.217104 0.221562 0.224465 0.227854 0.230414 0.236208 0.242800 0.245215 0.251102 0.254816 0.260619 0.265714 0.267149 0.272497 0.277384 0.285096 0.289566 0.294305 0.298510 0.303613 0.304620 0.311048 0.318620 0.322872 0.323760 0.325288 0.329080 0.330020 0.336530 0.344719 0.347661 0.348684 0.350466 0.352384 0.355809 0.362562 0.363241 0.367197 0.379751 0.381264 0.381350 0.385306 0.387019 0.388288 0.389705 0.389855 0.396564 0.399419 0.401098 0.404283 0.413373 0.424521 0.427288 0.429497 0.434452 0.435524 0.448218 0.456980 0.457906 0.460664 0.468870 0.472996 0.477585 0.491469 0.500900 0.501518 0.515182 0.519493 0.524956 0.537263 0.548716 0.563081 0.571725 0.582198 0.585652 0.587705 0.592217 0.603042 0.612352 0.612616 0.616528 0.624665 0.639481 0.646424 0.660209 0.662372 0.688002 0.690354 0.693462 0.706953 0.727561 0.740804 0.753107 0.760247 0.777630 0.790859 0.799046 0.806926 0.817143 0.835212 0.859306 0.876788 0.884611 0.895236 0.900823 0.916942 0.926177 0.932876 0.943461 0.945824 0.964550 0.980371 0.989353 0.996107 1.004012 1.009742 1.021829 1.036150 1.041552 1.066665 1.086007 1.097391 1.099600 1.127870 1.133295 1.137558 1.155763 1.165218 1.171489 1.176310 1.192194 1.209745 1.219196 1.243168 1.259741 1.264095 1.277294 1.298346 1.344691 1.398920 1.422218 1.448595 1.459820 1.471974 1.503013 1.535294 1.690068 1.709526 1.788537 22.244069 22.311681 22.419742 22.451040 22.501680 22.513863 22.536658 22.558838 22.571110 22.581679 22.598685 22.604082 22.612600 22.645682 22.649980 22.672840 22.684339 22.700666 22.747284 22.755243 22.758955 22.772394 22.784225 22.832373 31.533945 41.483145 41.526070 41.559710 29.114609 29.115450 29.116963 22.045723 15.955801 15.955965 15.955348 15.953406 15.953029 15.954009 15.952863 15.954370 15.951842 15.953328 15.955048 15.956584 15.955107 15.950434 15.956850 15.952924 15.953520 15.956488 15.951650 15.955055 15.954088 15.955170 15.955802 15.953341 2.406447 2.608418 2.643981 2.207568 1.511077 1.496176 1.586160 1.547848 1.591890 1.582836 1.693012 1.678265 1.734693 1.704096 1.714259 1.677376 1.703283 1.616407 1.487461 1.638633 1.587365 1.549571 1.732001 1.559301 1.658097 1.409097 1.537791 1.350799 1.469343 1.490459 1.483401 1.403093 0.900132 1.402773 1.531386 1.338877 1.490698 1.397894 1.381083 1.554850 1.452695 1.778054 1.583860 1.134573 1.465971 1.238457 1.633638 1.847116 1.525531 1.046153 1.628488 1.668707 1.498542 1.655637 1.592219 1.449535 1.245439 1.722347 1.389940 1.290583 2.018700 1.207424 1.415906 1.352891 1.385432 1.421587 2.318662 1.667742 1.460697 1.687195 1.590970 1.680468 1.575634 1.809566 1.887325 2.804374 1.702791 1.939797 1.128643 1.303252 1.702139 1.783367 1.888186 1.564801 1.285972 1.317406 1.778354 1.165686 1.227309 1.562990 1.682790 1.400294 1.568424 1.611652 1.381291 1.612669 1.589730 1.646560 1.366441 1.530609 1.940997 1.430165 1.884192 1.102843 1.411400 1.252166 1.318842 1.163358 1.682428 1.214815 1.305132 1.568206 1.701397 1.377588 1.318368 1.366180 1.287280 1.555080 1.265952 1.561405 1.628435 1.631428 1.307180 1.866921 1.325107 2.167941 1.322658 1.692694 1.900485 1.331006 1.751679 2.000899 1.412264 1.786497 2.047647 1.399761 1.983122 1.822009 1.370340 2.191941 1.666847 1.946128 1.892991 1.600521 1.454112 2.378599 2.161244 1.244628 2.049600 1.485295 1.495962 2.322114 1.444897 1.890108 2.222735 2.508479 2.297492 2.210559 2.208865 1.433193 2.194323 2.347083 2.018016 1.492063 2.117731 2.166528 1.403583 1.474153 2.491882 1.521855 2.507086 2.476898 1.568597 2.091256 2.362881 1.595843 2.788312 2.371897 2.121898 2.299044 2.409934 2.883292 2.776758 1.967091 1.723894 2.451598 2.683806 2.335880 3.256840 2.482975 1.959017 2.821287 2.977338 2.547043 2.358632 2.445146 2.262427 2.625180 2.274536 2.671966 2.348589 2.281722 2.688279 2.402111 2.440241 2.477196 2.764147 2.555708 2.772442 2.904303 2.761028 2.666717 2.944639 2.843789 2.863891 2.768330 2.862621 2.911351 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13218 0.85951 0.93759 0.87261 0.97712 1.22636 1.27800 0.13940 0.40624 0.46112 1.13254 0.85914 0.97746 0.86205 1.18137 1.21884 0.96512 0.31210 0.33674 0.34926 1.13244 0.85918 0.96064 0.90448 0.99087 1.16085 1.25367 0.18701 0.33811 0.46168 1.15977 0.83025 0.88460 0.77900 0.93898 1.06821 0.91612 0.03231 0.18707 0.31771 1.17438 0.81362 0.75351 0.45725 0.91840 0.92074 0.74178 0.01288 -0.03732 0.21349 1.17423 0.81420 0.72011 0.65476 0.90260 0.84889 0.93156 0.16318 0.07241 0.23092 1.17431 0.81375 0.74772 0.49295 0.91307 0.91892 0.78560 -0.23705 -0.16435 0.20966 1.17431 0.81370 0.74933 0.49218 0.92786 0.91255 0.78650 -0.28885 -0.05954 0.23507 1.17425 0.81416 0.72293 0.65723 0.85654 0.89132 0.93325 0.10915 0.12582 0.25172 1.17433 0.81371 0.74421 0.53645 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-0.248925 -0.114020 0.031267 -0.512878 0.345430 0.256901 -0.536372 0.003925 -0.018421 0.272210 -0.583272 0.212363 -0.463388 0.428997 -0.503634 -0.350584 -0.451587 -0.259477 -0.250633 0.186018 0.234806 0.071187 -0.357828 -0.327738 -0.214950 -0.214055 0.243701 0.243314 0.254135 0.254153 0.360223 0.250488 0.241164 0.312760 0.243758 0.231790 0.232847 0.256157 0.259689 0.233355 0.231857 0.00000 -7.94502234e-01 -1.20684291e+00 7.49528230e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0194 -3.0675 0.1905 3.6775 -114.8401 -160.9700 -165.9933 -7.3377 0.3628 0.3270 32.4277 -13.7022 -18.7255 -7.3377 0.3628 0.3270 59.3939 -152.8022 69.2923 -43.5560 17.6263 15.8374 -9.6483 17.7451 33.5861 2.7937 -9196.0673 -5961.5500 -225.5154 -140.3169 16.4805 -152.2039 170.1897 54.0381 147.6787 -2381.3708 -2054.6080 -1063.6689 13.3696 10.1370 -108.4036 0 -1202.4305882 6.404E-9 1.888E-5 24.1091919,-10.1872766,-13.9219153,-5.4553794,0.2697135,0.2430917 C01 [X(C24H15N1O3)] -0.7945022 -1.2068429 0.0749528 @ -0.000006317 0.000074944 0.000002655 -0.000020496 -0.000030434 -0.000013079 -0.000000438 0.000016120 -0.000029119 0.000019519 -0.000004761 -0.000022081 0.000010627 0.000036429 -0.000000277 0.000011938 0.000007560 -0.000016438 0.000013115 -0.000040033 0.000000811 -0.000021893 -0.000054441 -0.000020781 -0.000044226 -0.000007916 -0.000000904 -0.000030971 0.000029023 0.000009589 0.000048494 0.000036934 0.000033316 0.000064614 -0.000068901 0.000012312 -0.000005283 0.000050318 -0.000003881 -0.000006947 -0.000013092 -0.000001616 0.000002312 -0.000004012 -0.000005291 0.000003344 0.000019195 0.000001592 -0.000000538 0.000005839 0.000005255 0.000006931 -0.000007771 -0.000001649 0.000008339 -0.000005976 0.000003130 -0.000021910 0.000006280 -0.000000826 -0.000000666 0.000010533 0.000001256 -0.000053684 -0.000049008 0.000024492 -0.000004240 -0.000001595 0.000012473 0.000002666 0.000006706 0.000002394 0.000007603 0.000008672 0.000006127 -0.000002717 -0.000011722 0.000000069 -0.000007508 -0.000004500 0.000001350 -0.000004024 -0.000007575 -0.000000386 0.000002860 0.000005397 0.000002885 0.000008905 -0.000000137 0.000003059 0.000011029 0.000002153 -0.000004370 0.000008917 -0.000001947 -0.000006920 0.000000938 -0.000006076 0.000003097 0.000003280 0.000004731 0.000002046 0.000002739 0.000000635 -0.000002452 -0.000003454 0.000004521 -0.000001462 -0.000002187 0.000003029 -0.000001427 -0.000000444 0.000000476 0.000004700 0.000000486 0.000003889 0.000003326 -0.000003000 -0.000002772 -0.000000492 0.000004762 -0.000003792 -0.000000785 -0.000002220 -0.000003769 -0.000001195 -0.000000250 -0.000003155 -0.000000504 350.26169999999973 AuxInfo=1/0/N:21,20,28,27,19,18,26,25,17,15,6,9,13,16,14,5,7,8,24,11,23,12,10,22,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:43OO1ON2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s8s9;s1s10;s8s12;s10;s7;s14;s15s16;s14;s16;s18;s19s20;s1s3s4;s3;s4s23;s23;s24;s25;s26s27;s6;s6;s9;s9;s13;s15;s17;s18;s19;s20;s21;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000182015 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C24H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26169999999973 0 1 AuxInfo=1/0/N:21,20,28,27,19,18,26,25,17,15,6,9,13,16,14,5,7,8,24,11,23,12,10,22,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:43OO1ON2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s8s9;s1s10;s8s12;s10;s7;s14;s15s16;s14;s16;s18;s19s20;s1s3s4;s3;s4s23;s23;s24;s25;s26s27;s6;s6;s9;s9;s13;s15;s17;s18;s19;s20;s21;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20844.inp" -scrdir="/scratch/" chk=000182015-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182015 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000045 0.022848 0.007545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.658532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2313.7015447025 310 732 310 95 95 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 43 43 43 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 0 350.26169999999973 AuxInfo=1/0/N:21,20,28,27,19,18,26,25,17,15,6,9,13,16,14,5,7,8,24,11,23,12,10,22,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:43OO1ON2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s8s9;s1s10;s8s12;s10;s7;s14;s15s16;s14;s16;s18;s19s20;s1s3s4;s3;s4s23;s23;s24;s25;s26s27;s6;s6;s9;s9;s13;s15;s17;s18;s19;s20;s21;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.503676 0.000000 2.286099 6.992661 0.000000 2.454797 4.918736 2.331213 0.000000 4.231444 3.585402 6.450566 5.380810 0.000000 5.744346 3.703181 7.935999 6.689432 1.525534 0.000000 3.745999 4.872154 6.031060 5.493728 1.427089 2.652985 0.000000 3.730719 2.460869 5.737141 4.285390 1.399835 2.419479 2.455320 0.000000 6.162136 2.499345 8.158448 6.522251 2.437344 1.556200 3.837871 2.438285 0.000000 2.436288 5.287920 4.686329 4.525207 2.498653 3.955029 1.454056 2.872743 4.886519 0.000000 5.056065 1.258963 6.864146 5.064391 2.373173 2.481753 3.725604 1.486907 1.544757 4.347528 0.000000 1.431509 4.492791 3.672550 3.104887 2.800349 4.313224 2.457203 2.408011 4.799081 1.450451 3.831806 0.000000 2.453849 3.117429 4.334096 2.934344 2.458742 3.767527 2.868721 1.416406 3.824409 2.517622 2.607611 1.397344 0.000000 2.933589 6.758755 4.841449 5.345478 3.828610 5.167401 2.514994 4.345254 6.261448 1.473739 5.815337 2.605882 3.891259 0.000000 4.949748 6.061734 7.196980 6.885294 2.476364 3.069977 1.443126 3.763456 4.548059 2.514882 4.840349 3.797266 4.311388 2.887336 0.000000 4.381087 7.623318 6.261346 6.771982 4.286354 5.340019 2.859732 5.162508 6.669645 2.515208 6.544239 3.888603 5.030059 1.451964 2.450111 0.000000 5.196971 7.301695 7.293113 7.415178 3.743057 4.446879 2.456128 4.910124 5.917959 2.892869 6.114077 4.337332 5.179552 2.514375 1.377003 1.441279 0.000000 2.765270 7.613186 4.063868 5.178602 5.074631 6.494434 3.868232 5.331740 7.464577 2.580589 6.817572 3.149386 4.546310 1.436494 4.319447 2.456382 3.791758 0.000000 5.317600 9.031989 6.881433 7.769245 5.714135 6.725717 4.288049 6.572037 8.086755 3.832239 7.968228 5.102339 6.340265 2.501753 3.736256 1.428930 2.470010 2.819893 0.000000 4.087286 8.999888 4.978600 6.424952 6.300135 7.644637 4.991694 6.682131 8.724901 3.856494 8.168792 4.549755 5.945930 2.480066 5.131620 2.825250 4.265947 1.401903 2.427837 0.000000 5.216354 9.650394 6.356637 7.636401 6.584124 7.758412 5.176402 7.230338 9.013092 4.363975 8.690338 5.380974 6.734867 2.891648 4.910665 2.462628 3.761381 2.458005 1.397390 1.421755 0.000000 1.351936 5.584331 1.426689 1.321616 5.160053 6.609335 4.929695 4.345336 6.751251 3.726976 5.438735 2.479523 2.932289 4.275266 6.217132 5.725928 6.539490 3.924693 6.607088 5.126439 6.373832 0.000000 3.456775 7.242203 1.423348 2.325298 7.359817 8.777726 7.146173 6.441105 8.774702 5.891814 7.356872 4.702569 5.031183 6.205918 8.402075 7.641695 8.611431 5.485637 8.301345 6.383641 7.771645 2.224443 0.000000 3.515230 6.105423 2.299870 1.425964 6.805782 8.110741 6.867497 5.700885 7.887193 5.804867 6.396285 4.435217 4.360117 6.444619 8.232462 7.894692 8.666445 6.023236 8.758780 7.121283 8.438393 2.169708 1.423548 0.000000 4.762731 8.549726 2.536830 3.666011 8.750495 10.174018 8.491337 7.836641 10.159181 7.193755 8.725402 6.064912 6.427778 7.366336 9.708593 8.770578 9.829305 6.480568 9.291055 7.185907 8.604560 3.599103 1.396972 2.490967 0.000000 4.884627 6.520565 3.631612 2.575439 7.827359 9.019223 8.055877 6.604063 8.586574 7.093263 7.049321 5.680136 5.373172 7.818170 9.457242 9.264021 9.977492 7.430714 10.158240 8.521914 9.845145 3.555117 2.451127 1.407777 2.908750 0.000000 5.824045 8.826242 3.753637 4.209583 9.548626 10.894755 9.462506 8.494923 10.691570 8.252070 9.192552 7.005880 7.130125 8.580728 10.753741 10.010551 10.991911 7.793590 10.612939 8.567250 9.981232 4.539209 2.380757 2.806554 1.417762 2.478109 0.000000 5.871423 7.932428 4.168946 3.792002 9.146467 10.383546 9.272519 7.964319 9.992908 8.207526 8.458390 6.844477 6.687914 8.772208 10.641699 10.223733 11.055080 8.196068 10.992847 9.144966 10.525318 4.520519 2.764993 2.409288 2.479132 1.414752 1.422528 0.000000 6.281072 4.415169 8.493713 7.346018 2.184633 1.106482 3.000639 3.173953 2.217994 4.354300 3.246712 4.871003 4.448533 5.427678 3.090293 5.422240 4.402056 6.790194 6.746291 7.857344 7.851862 7.204832 9.381710 8.762192 10.770386 9.693747 11.524765 11.045544 0.000000 6.283542 4.420397 8.494435 7.347775 2.185743 1.106478 3.000430 3.177404 2.217862 4.355704 3.250800 4.873570 4.452113 5.428823 3.087008 5.421905 4.399521 6.792518 6.746395 7.859692 7.853266 7.206479 9.382105 8.763068 10.770186 9.694344 11.524411 11.045542 1.773402 0.000000 6.847315 2.827916 8.792575 7.093064 3.207285 2.229669 4.555534 3.186276 1.104901 5.611771 2.173228 5.511849 4.509386 6.966123 5.177603 7.336312 6.537522 8.168451 8.738390 9.418326 9.685634 7.386529 9.357056 8.423002 10.727516 9.049798 11.206744 10.456062 2.979856 2.392239 0.000000 6.854839 2.825952 8.802219 7.101370 3.212662 2.230845 4.561913 3.191186 1.104825 5.618653 2.174103 5.518832 4.515262 6.972888 5.183609 7.342717 6.543664 8.175019 8.744381 9.424530 9.691591 7.395118 9.367100 8.432297 10.738244 9.059046 11.217490 10.466091 2.394081 2.976800 1.772462 0.000000 2.703897 2.948365 4.053662 2.174981 3.449228 4.608500 3.961734 2.190444 4.347410 3.504885 2.901663 2.175318 1.093015 4.779482 5.404335 6.013939 6.251921 5.214552 7.270268 6.609452 7.535567 2.637789 4.455254 3.553495 5.825890 4.414294 6.359756 5.775599 5.311882 5.315961 4.948197 4.953463 0.000000 5.897263 6.121801 8.171159 7.661869 2.675996 2.670153 2.186910 4.072693 4.225842 3.493613 4.864025 4.643841 4.909368 3.981668 1.094461 3.447478 2.150205 5.413826 4.618883 6.196372 5.877451 7.112312 9.323506 9.047272 10.657284 10.210388 11.647978 11.448586 2.505299 2.498545 4.770093 4.775454 5.982313 0.000000 6.270240 8.214911 8.323388 8.509793 4.629772 5.087605 3.455860 5.882262 6.620463 3.988775 6.995028 5.433273 6.246809 3.494138 2.154777 2.187179 1.096068 4.643106 2.666646 4.864496 4.062062 7.617304 9.662425 9.752922 10.854903 11.069964 12.042894 12.136314 4.907871 4.904152 7.184355 7.190132 7.326365 2.493547 0.000000 2.017347 7.325018 2.983277 4.282225 5.265723 6.762980 4.263571 5.233050 7.537298 2.830119 6.684389 2.858547 4.207598 2.188152 4.999238 3.450835 4.689966 1.086357 3.905757 2.145068 3.429861 2.981417 4.406375 5.008818 5.396754 6.415333 6.707351 7.130805 7.147228 7.150196 8.238929 8.245593 4.676813 6.080915 5.616733 0.000000 6.365857 9.734530 7.976659 8.808639 6.278495 7.103111 4.884376 7.280949 8.552513 4.689794 8.609820 6.039660 7.205457 3.482945 4.034321 2.175414 2.660062 3.916154 1.096398 3.429922 2.169366 7.672356 9.395829 9.831430 10.386247 11.226874 11.709331 12.080938 7.021824 7.021181 9.168847 9.174409 8.182733 4.726337 2.385309 5.002122 0.000000 4.467488 9.696661 4.836974 6.608636 7.223741 8.617782 5.971178 7.471928 9.622095 4.736228 8.954100 5.204100 6.591544 3.462380 6.203979 3.920682 5.361407 2.158451 3.421552 1.095463 2.184691 5.287023 6.171238 7.096899 6.782408 8.463720 8.194026 8.924731 8.860499 8.863505 10.315879 10.321942 7.125781 7.276511 5.941250 2.453815 4.339139 0.000000 6.210676 10.745546 7.148440 8.594280 7.656131 8.792239 6.240515 8.324696 10.078186 5.459158 9.782598 6.457015 7.819769 3.986823 5.874703 3.457717 4.640283 3.447982 2.171207 2.190341 1.095214 7.306172 8.539898 9.311147 9.259694 10.710718 10.661357 11.304796 8.847765 8.849302 10.741792 10.747477 8.600398 6.787194 4.750313 4.327301 2.511364 2.521865 0.000000 5.151186 9.426937 2.868358 4.508350 9.303696 10.773062 8.890591 8.506548 10.886759 7.519356 9.504126 6.538785 7.090280 7.478641 10.013751 8.820429 9.985745 6.425958 9.176074 6.928683 8.346791 4.169867 2.186327 3.484744 1.092826 4.001551 2.202730 3.478085 11.335273 11.334820 11.479547 11.490593 6.608312 11.012558 10.965477 5.374418 10.258791 6.374745 8.892646 0.000000 5.351092 5.945528 4.480963 2.902764 7.734230 8.792569 8.154069 6.421747 8.182358 7.354239 6.638598 5.906611 5.340289 8.246775 9.587275 9.667496 10.243901 8.031140 10.668604 9.209916 10.479914 4.106777 3.449270 2.181479 4.002097 1.093355 3.475743 2.197873 9.485535 9.486414 8.586478 8.594897 4.288129 10.248247 11.339775 7.071374 11.711167 9.251386 11.397674 5.094887 0.000000 6.837073 9.895138 4.682403 5.303515 10.632012 11.986253 10.512518 9.588586 11.784699 9.272416 10.282807 8.059258 8.220336 9.523278 11.782205 10.935799 11.968100 8.651758 11.459838 9.321850 10.743236 5.582918 3.380610 3.901206 2.171929 3.458649 1.094925 2.179301 12.610993 12.610309 12.293290 12.304412 7.454568 12.694832 13.004906 7.568443 12.554381 8.851788 11.355701 2.531003 4.368234 0.000000 6.909620 8.468475 5.263216 4.721388 9.995977 11.165725 10.214073 8.757034 10.659218 9.205148 9.114905 7.814740 7.543552 9.826204 11.605075 11.278140 12.071921 9.282222 12.072895 10.239885 11.619068 5.558034 3.859770 3.405626 3.458340 2.171149 2.176140 1.095053 11.838584 11.838435 11.076784 11.086695 6.571335 12.375547 13.158505 8.220331 13.158765 10.014682 12.399663 4.369556 2.527079 2.490968 0.000000 C24H15NO3 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 0 350.26169999999973 AuxInfo=1/0/N:21,20,28,27,19,18,26,25,17,15,6,9,13,16,14,5,7,8,24,11,23,12,10,22,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:43OO1ON2C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s2s8s9;s1s10;s8s12;s10;s7;s14;s15s16;s14;s16;s18;s19s20;s1s3s4;s3;s4s23;s23;s24;s25;s26s27;s6;s6;s9;s9;s13;s15;s17;s18;s19;s20;s21;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2294530 0.1229789 0.0801468 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= 19701 NPrTT= 103011 LenC2= 15988 LenP2D= 49582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.21D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 295 295 295 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1202.01183243042 -1201.37696650436 0.634865926057 -1201.88168222338 -0.504715719021 -1200.25931610345 1.622366119928 -1202.36268270759 -2.103366604140 -1202.38381930797 -0.021136600373 -1202.42557066968 -0.041751361717 -1202.42971652270 -0.004145853018 -1202.43035220091 -0.000635678207 -1202.43045356054 -0.000101359633 -1202.43047307399 -0.000019513446 -1202.43047485629 -0.000001782298 -1202.43061598175 -0.000141125467 -1202.43064356643 -0.000027584682 -1202.43063644312 0.000007123315 -1202.43064415388 -0.000007710761 -1202.43064450101 -0.000000347127 -1202.43064450237 -0.000000001366 -1202.43064450255 -0.000000000179 -1202.43064450264 -0.000000000084 -1202.43064450264 -0.000000000003 -1202.43064450 21 1.196641193245e+03 -7.427204714443e+03 2.714431331993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311164 IEndB= 311164 NGot= 939524096 MDV= 939325983 LenX= 939325983 LenY= 939229442 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523352 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= 680000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.29D+03 1.86D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 3.24D+02 4.66D+00. 129 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.83D+00 1.05D-01. 129 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.20D-03 2.23D-03. 113 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 4.67D-07 5.29D-05. 25 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 4.51D-11 4.60D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 9.46D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.35D-13 Solved reduced A of dimension 656 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.461 14.223 404.647 -0.205 0.020 108.565 758.050 63.724 881.129 -0.803 -0.095 172.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7101.600S 2017-09-18T20:59:44.000+02:00 -18.84940 -18.84764 -18.75063 -14.02244 -10.06327 -9.99611 -9.98534 -9.97785 -9.95359 -9.94817 -9.93590 -9.93539 -9.93201 -9.92890 -9.92815 -9.92208 -9.92146 -9.92040 -9.92010 -9.91969 -9.91903 -9.91876 -9.91752 -9.91545 -9.91440 -9.91219 -9.91053 -9.90625 -1.06909 -1.01664 -0.94473 -0.87436 -0.82323 -0.79487 -0.79016 -0.75990 -0.75029 -0.70839 -0.70395 -0.69504 -0.69003 -0.66811 -0.66135 -0.62800 -0.61429 -0.58488 -0.57502 -0.57393 -0.56285 -0.55149 -0.52664 -0.51924 -0.49445 -0.48991 -0.47446 -0.46327 -0.45848 -0.45597 -0.45374 -0.43838 -0.43367 -0.41445 -0.41137 -0.40910 -0.40617 -0.39586 -0.39153 -0.38751 -0.37973 -0.37329 -0.36775 -0.36329 -0.35930 -0.35337 -0.34809 -0.34325 -0.33700 -0.33665 -0.33212 -0.32523 -0.32189 -0.32158 -0.30710 -0.30649 -0.30067 -0.29194 -0.28257 -0.26226 -0.25308 -0.24722 -0.23079 -0.22527 -0.21069 -0.20183 -0.19849 -0.09868 -0.08522 -0.06674 -0.04663 -0.04115 -0.03182 -0.01343 0.00161 0.01815 0.03309 0.07272 0.07899 0.08145 0.08302 0.09510 0.09765 0.10181 0.10627 0.11399 0.11531 0.12403 0.12906 0.13164 0.13335 0.13708 0.14182 0.14423 0.15107 0.15302 0.15620 0.16785 0.17616 0.17818 0.19237 0.19844 0.20762 0.21123 0.21353 0.21709 0.22154 0.22446 0.22786 0.23037 0.23618 0.24279 0.24521 0.25109 0.25481 0.26062 0.26569 0.26715 0.27250 0.27738 0.28509 0.28956 0.29426 0.29851 0.30359 0.30461 0.31105 0.31861 0.32285 0.32374 0.32529 0.32909 0.33001 0.33652 0.34471 0.34766 0.34868 0.35048 0.35238 0.35580 0.36256 0.36324 0.36720 0.37972 0.38125 0.38134 0.38529 0.38700 0.38829 0.38969 0.38984 0.39656 0.39940 0.40109 0.40426 0.41338 0.42452 0.42728 0.42949 0.43444 0.43553 0.44822 0.45698 0.45793 0.46066 0.46888 0.47300 0.47757 0.49146 0.50092 0.50152 0.51519 0.51950 0.52496 0.53727 0.54871 0.56308 0.57175 0.58221 0.58566 0.58772 0.59222 0.60304 0.61233 0.61263 0.61653 0.62467 0.63949 0.64644 0.66021 0.66238 0.68800 0.69035 0.69346 0.70698 0.72755 0.74079 0.75311 0.76025 0.77762 0.79086 0.79906 0.80690 0.81714 0.83522 0.85930 0.87678 0.88462 0.89523 0.90082 0.91693 0.92617 0.93286 0.94345 0.94581 0.96453 0.98035 0.98934 0.99609 1.00401 1.00973 1.02182 1.03613 1.04156 1.06666 1.08600 1.09733 1.09959 1.12782 1.13325 1.13752 1.15569 1.16522 1.17147 1.17629 1.19219 1.20973 1.21917 1.24318 1.25974 1.26409 1.27731 1.29834 1.34466 1.39892 1.42221 1.44859 1.45979 1.47197 1.50302 1.53529 1.69006 1.70954 1.78853 22.24407 22.31168 22.41974 22.45103 22.50168 22.51386 22.53666 22.55884 22.57110 22.58167 22.59868 22.60408 22.61260 22.64568 22.64998 22.67284 22.68433 22.70066 22.74728 22.75524 22.75895 22.77239 22.78422 22.83238 31.53394 41.48314 41.52606 41.55971 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.290087 -0.194616 -0.248908 -0.113971 0.030884 -0.512881 0.345600 0.257140 -0.536368 0.003999 -0.018482 0.272081 -0.583138 0.212370 -0.463412 0.428830 -0.503696 -0.350531 -0.451550 -0.259463 -0.250602 0.185857 0.234770 0.071222 -0.357833 -0.327721 -0.214932 -0.214073 0.243725 0.243332 0.254143 0.254159 0.360227 0.250490 0.241161 0.312802 0.243755 0.231801 0.232849 0.256159 0.259687 0.233349 0.231871 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 28 O O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.290087 -0.194616 -0.248908 -0.113971 0.030884 -0.025824 0.345600 0.257140 -0.028066 0.003999 -0.018482 0.272081 -0.222910 0.212370 -0.212922 0.428830 -0.262535 -0.037729 -0.207795 -0.027663 -0.017753 0.185857 0.234770 0.071222 -0.101674 -0.068034 0.018417 0.017798 0.00000 -8.50445411e-01 -1.17024810e+00 8.09743569e-03 4.10460561e+02 1.42227743e+01 4.04646749e+02 -2.05304304e-01 2.01717040e-02 1.08564732e+02 -0.0009 -0.0008 -0.0006 2.4046 3.2389 3.4675 22.5101 25.1810 42.7069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4795 25.1441 42.6974 51.0043 68.3737 84.3411 113.8074 138.1283 140.2284 165.1653 176.7899 219.0552 223.3865 246.9415 260.8290 288.8061 315.1442 328.3981 360.8569 408.1369 416.7774 425.9388 464.0704 479.0232 488.7919 501.5647 504.0404 539.6302 555.0991 563.5666 571.2935 596.2749 610.2504 617.9422 626.3218 637.1088 643.5004 648.0634 690.8082 705.6589 737.7317 740.8675 756.0155 757.8028 767.7523 798.9269 820.4972 829.5063 832.2412 851.9616 860.2146 868.3757 872.1037 886.7156 899.1294 929.0243 939.4663 953.6586 971.5214 980.2813 989.7008 998.8311 1003.0700 1003.5033 1004.8151 1006.2072 1034.3879 1059.9671 1082.3801 1101.4252 1136.3959 1137.1071 1146.4864 1163.0616 1177.7769 1181.4691 1189.6323 1201.8081 1204.7841 1234.6792 1246.2404 1251.3340 1268.0434 1274.2321 1281.9184 1297.3138 1307.1144 1369.9211 1390.6107 1399.6584 1404.3752 1411.7896 1425.8069 1435.4389 1437.8194 1449.9438 1458.6187 1463.0518 1506.3916 1530.7437 1538.5998 1581.3278 1601.3800 1615.7806 1619.2558 1623.6700 1628.9637 1636.4247 2987.9736 3018.4323 3033.1357 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