Gaussian 09 GINC-KIMIK2075 CBGUSER 000099806 EM64L-G09RevD.01 27-Jun-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 280.19349999999986 0 1 AuxInfo=1/0/N:15,10,12,13,14,9,22,8,20,21,18,6,16,19,11,17,7,5,4,2,3,1/E:(3,4,5)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:48OO1O1NNCCCCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s6;s2s5s6;s7;s7;s7;s9;s5;s1s3s4;s16;s1s18;s16;s19;s20s21;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;s5;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6200.inp" -scrdir="/scratch/" chk=000099806.chk nprocshared=4 mem=3GB #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 000099806 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 20 20 21 21 22 17 19 11 17 7 17 40 11 16 44 8 10 11 23 12 13 14 9 24 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 18 20 19 45 21 22 46 22 47 48 1.4082 1.3613 1.2276 1.2276 1.4444 1.3797 1.0159 1.3921 1.4153 1.0177 1.5385 1.5303 1.5337 1.0976 1.5329 1.5323 1.5331 1.5321 1.0972 1.0976 1.521 1.0945 1.0962 1.0949 1.0954 1.0957 1.0964 1.0965 1.0941 1.0941 1.0965 1.0964 1.0963 1.0957 1.0962 1.0946 1.0947 1.0945 1.385 1.385 1.3949 1.0799 1.3948 1.3948 1.0864 1.3949 1.0866 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 17 7 7 17 11 11 16 8 8 8 10 10 11 4 4 4 12 12 13 6 6 6 9 9 24 8 8 8 15 15 26 6 6 6 28 28 29 2 2 5 7 7 7 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 9 9 9 41 41 42 5 5 18 1 1 3 16 16 19 1 1 18 16 16 22 19 19 22 20 20 21 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 17 40 40 16 44 44 10 11 23 11 23 23 12 13 14 13 14 14 9 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 5 6 6 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 43 42 43 43 18 20 20 3 4 4 19 45 45 18 21 21 22 46 46 22 47 47 21 48 48 114.9423 123.5611 118.9293 117.5095 127.5785 117.5018 114.9196 110.1391 112.278 108.139 108.5397 108.6879 108.9909 109.3068 109.0765 109.2976 109.7845 109.5726 109.7862 112.3385 109.3209 109.8806 109.2342 109.1119 106.7977 111.3664 111.1897 109.5999 108.3116 109.1623 107.0937 110.892 111.0095 111.2345 107.8889 108.2422 107.4251 127.0117 121.6193 111.3548 111.0851 110.7674 113.0295 107.574 107.3665 106.7507 113.099 111.1033 110.7303 107.3886 106.7121 107.5343 111.1301 111.4204 111.1468 107.852 107.2354 107.8719 111.0034 110.993 110.2581 108.3368 108.0567 108.0867 119.2926 119.27 121.4374 123.6567 110.7404 125.6027 119.2781 124.7846 115.9372 120.0016 119.9956 120.0028 119.2812 121.3144 119.4044 119.9994 120.3715 119.6291 120.0011 120.007 119.992 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 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 19 19 17 17 17 17 17 40 40 40 7 7 40 40 16 16 44 44 11 11 44 44 10 10 10 11 11 11 23 23 23 8 8 8 11 11 11 23 23 23 8 8 10 10 23 23 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 20 20 5 5 18 18 16 16 45 45 1 1 18 18 16 16 46 46 19 19 47 47 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 19 19 7 7 7 7 7 7 17 17 17 17 11 11 11 11 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 3 4 18 21 12 13 14 12 13 14 1 3 1 3 2 6 2 6 18 20 18 20 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 2 5 2 5 2 5 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 26 27 15 26 27 15 26 27 41 42 43 41 42 43 41 42 43 19 45 19 45 22 46 22 46 1 21 1 21 22 47 22 47 21 48 21 48 20 48 20 48 -0.1174 179.9973 89.9866 -90.0006 60.0878 -59.9549 -179.9942 -119.8434 120.1139 0.0746 -179.9917 0.1257 -0.0596 -179.9423 1.3565 179.9948 -178.5224 0.1158 0.1496 -179.9012 -179.9688 -0.0196 179.291 57.8593 -59.0405 -59.6295 178.9387 62.0389 60.6535 -60.7782 -177.678 -58.1142 -178.0346 62.4023 178.5958 58.6754 -60.8877 60.1863 -59.7341 -179.2972 -29.7955 151.4814 92.1987 -86.5244 -149.5837 31.6932 55.0265 174.5186 -65.7375 174.6336 -65.8744 53.8696 -64.7224 54.7697 174.5136 66.0759 -54.7788 -174.2086 -53.6717 -174.5265 66.0437 -174.1865 64.9588 -54.471 59.6421 179.9508 -59.7038 179.3965 -60.2947 60.0506 -59.9604 60.3483 -179.3064 179.234 58.3367 -59.8717 -59.2847 179.818 61.6096 57.1281 -63.7692 178.0224 59.7464 -60.8026 179.4565 -177.6851 61.7659 -57.975 -61.4039 178.0472 58.3062 179.954 0.0621 0.006 -179.886 -179.9519 0.0395 -0.0038 179.9876 -179.9871 0.0001 -0.0858 179.9014 179.979 -0.0348 -0.0082 179.978 -0.0045 179.9987 -179.996 0.0072 0.0104 -179.9927 -179.9759 0.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 13907 LenP2D= 42160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.26D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00276 0.00309 0.00332 0.00343 0.00361 0.00370 0.00417 0.00486 0.00735 0.00938 0.01228 0.01562 0.01660 0.01794 0.01951 0.02125 0.02156 0.02162 0.02185 0.02203 0.02234 0.02303 0.02346 0.02613 0.03425 0.03594 0.03826 0.04354 0.04581 0.04759 0.04884 0.04912 0.05433 0.05513 0.05548 0.05572 0.05579 0.05602 0.05627 0.05642 0.05655 0.05678 0.05739 0.06009 0.06496 0.08262 0.08362 0.08544 0.12173 0.12394 0.14379 0.15412 0.15521 0.15698 0.15836 0.15948 0.15963 0.15981 0.15996 0.15999 0.16001 0.16003 0.16004 0.16009 0.16025 0.16043 0.16058 0.16081 0.16109 0.16175 0.16182 0.16224 0.16485 0.17066 0.17937 0.21748 0.21938 0.22452 0.22757 0.23172 0.23264 0.23863 0.24499 0.25173 0.25389 0.26155 0.26947 0.28346 0.28900 0.29176 0.29508 0.29688 0.29984 0.30566 0.31632 0.33872 0.33946 0.34036 0.34066 0.34078 0.34100 0.34108 0.34120 0.34137 0.34163 0.34192 0.34199 0.34242 0.34273 0.34287 0.34296 0.34346 0.34466 0.34577 0.34747 0.35173 0.35268 0.35580 0.35719 0.37666 0.39253 0.41085 0.42088 0.42945 0.44564 0.44812 0.45088 0.45527 0.46210 0.47594 0.48286 0.49541 0.49968 0.55102 0.73045 0.88453 0.91918 RFO step: Lambda=-2.53171329D-08. 1 2 0.00079427 0.00000033 0.00000015 0.00000002 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 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.70621 2.68575 2.39620 2.37325 2.82792 2.58860 1.93071 2.63804 2.69292 1.93238 2.93993 2.92657 2.91156 2.10059 2.93113 2.93130 2.92392 2.91981 2.09579 2.09342 2.91769 2.09381 2.09809 2.08838 2.08848 2.08612 2.08806 2.08804 2.08341 2.08374 2.08822 2.08814 2.09057 2.08470 2.09044 2.09115 2.08999 2.08872 2.67337 2.68830 2.66880 2.06098 2.67303 2.65864 2.07344 2.67210 2.05895 2.06994 2.17452 2.17645 2.07548 2.03123 2.25519 2.01860 2.00930 1.94053 1.90953 1.89050 1.90553 1.90201 1.91564 1.91724 1.91623 1.85152 1.92888 1.92368 1.92485 1.99153 1.89112 1.88490 1.91030 1.91391 1.86796 1.96240 1.91081 1.91020 1.90782 1.91013 1.85964 1.92666 1.94926 1.91515 1.89017 1.89651 1.88481 2.15741 2.12147 2.00429 1.93103 1.91781 1.92884 1.89307 1.89695 1.89532 1.92828 1.93155 1.91897 1.89676 1.89461 1.89283 1.94089 1.91676 1.94012 1.88248 1.89869 1.88305 1.93923 1.93369 1.94525 1.87906 1.88235 1.88163 2.14145 2.04961 2.09212 2.19551 1.86028 2.22740 2.07686 2.10280 2.10352 1.96213 2.18752 2.13344 2.08856 2.09712 2.09751 2.05243 2.10832 2.12241 2.12296 2.08495 2.07528 -0.00769 3.13431 3.05082 -0.10454 1.05441 -1.07018 3.13327 -2.09593 2.06266 -0.01707 3.13789 -0.00328 0.00485 -3.13633 0.00577 -3.13137 3.13107 -0.00606 -0.01243 3.12724 -3.13781 0.00186 3.05072 0.91798 -1.09968 -1.12637 3.02408 1.00642 0.96131 -1.17142 3.09410 -0.98402 -3.08798 1.10572 -3.09247 1.08676 -1.00273 1.09853 -1.00544 -3.09492 -1.12032 2.01691 1.00695 -2.13900 3.09072 -0.05523 1.03571 3.12564 -1.06621 -3.13045 -1.04052 1.05081 -0.99832 1.09160 -3.10024 1.05879 -1.04286 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0.00003 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00007 0.00001 -0.00001 -0.00008 0.00002 -0.00003 -0.00004 0.00013 0.00000 0.00009 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00006 0.00001 -0.00016 0.00005 -0.00002 0.00005 -0.00003 -0.00006 0.00000 0.00002 0.00000 0.00007 0.00006 0.00001 0.00004 -0.00006 -0.00005 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00008 0.00004 -0.00002 -0.00005 0.00007 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00004 -0.00020 -0.00023 0.00011 -0.00021 0.00078 0.00086 0.00087 0.00052 0.00060 0.00061 -0.00052 -0.00055 -0.00026 -0.00029 0.00020 0.00044 0.00014 0.00038 -0.00057 -0.00054 -0.00050 -0.00048 0.00049 0.00047 0.00050 0.00055 0.00053 0.00056 0.00050 0.00048 0.00051 0.00048 0.00048 0.00047 0.00047 0.00047 0.00046 0.00044 0.00044 0.00043 -0.00044 -0.00067 -0.00043 -0.00066 -0.00038 -0.00061 -0.00033 -0.00022 -0.00025 -0.00038 -0.00026 -0.00029 -0.00032 -0.00021 -0.00024 0.00073 0.00076 0.00071 0.00084 0.00087 0.00082 0.00071 0.00074 0.00069 0.00046 0.00043 0.00045 0.00042 0.00039 0.00041 0.00045 0.00043 0.00044 0.00011 0.00012 0.00011 0.00013 0.00014 0.00013 0.00009 0.00010 0.00009 -0.00020 -0.00018 -0.00019 -0.00023 -0.00022 -0.00022 -0.00023 -0.00021 -0.00022 0.00012 0.00015 0.00010 0.00012 -0.00022 -0.00025 -0.00020 -0.00023 -0.00021 0.00011 -0.00024 0.00008 0.00016 0.00033 -0.00020 -0.00003 0.00010 0.00001 0.00013 0.00004 0.00009 0.00018 -0.00008 0.00001 2.70633 2.68580 2.39620 2.37321 2.82790 2.58859 1.93072 2.63806 2.69293 1.93237 2.93997 2.92656 2.91154 2.10059 2.93110 2.93129 2.92398 2.91978 2.09580 2.09342 2.91771 2.09379 2.09809 2.08838 2.08848 2.08612 2.08805 2.08804 2.08342 2.08375 2.08819 2.08815 2.09059 2.08472 2.09044 2.09115 2.08999 2.08872 2.67340 2.68830 2.66874 2.06098 2.67303 2.65867 2.07345 2.67209 2.05896 2.06994 2.17458 2.17647 2.07548 2.03120 2.25522 2.01857 2.00930 1.94051 1.90951 1.89046 1.90560 1.90202 1.91562 1.91716 1.91625 1.85149 1.92884 1.92380 1.92485 1.99162 1.89110 1.88488 1.91028 1.91388 1.86794 1.96236 1.91079 1.91025 1.90784 1.91013 1.85964 1.92666 1.94929 1.91513 1.89015 1.89651 1.88482 2.15742 2.12148 2.00427 1.93109 1.91782 1.92868 1.89313 1.89693 1.89537 1.92824 1.93150 1.91896 1.89678 1.89461 1.89291 1.94095 1.91677 1.94015 1.88242 1.89864 1.88304 1.93920 1.93370 1.94528 1.87906 1.88236 1.88161 2.14145 2.04962 2.09211 2.19554 1.86020 2.22744 2.07684 2.10276 2.10359 1.96213 2.18748 2.13348 2.08858 2.09709 2.09751 2.05243 2.10828 2.12244 2.12292 2.08494 2.07532 -0.00789 3.13408 3.05093 -0.10475 1.05519 -1.06932 3.13415 -2.09541 2.06327 -0.01645 3.13737 -0.00383 0.00458 -3.13662 0.00597 -3.13092 3.13121 -0.00568 -0.01299 3.12670 -3.13831 0.00139 3.05121 0.91845 -1.09918 -1.12582 3.02461 1.00698 0.96181 -1.17094 3.09462 -0.98354 -3.08750 1.10618 -3.09199 1.08723 -1.00227 1.09896 -1.00500 -3.09450 -1.12076 2.01624 1.00652 -2.13967 3.09034 -0.05584 1.03538 3.12542 -1.06646 -3.13083 -1.04079 1.05052 -0.99865 1.09139 -3.10048 1.05952 -1.04210 -3.13285 -1.05800 3.12357 1.03282 3.09362 0.99200 -1.09875 1.05693 3.13921 -1.06142 3.13152 -1.06938 1.01317 -1.01714 1.06515 -3.13548 -3.12626 1.03277 -0.99956 -1.00405 -3.12821 1.12264 1.04011 -1.08405 -3.11638 1.04151 -1.04650 3.14143 -3.11584 1.07934 -1.01592 -1.08525 3.10993 1.01467 3.13824 -0.00248 -0.00141 3.14106 -3.13865 0.00148 0.00110 3.14123 3.12910 0.00110 -0.01336 -3.14136 -3.12665 0.02334 -0.00045 -3.13365 -0.00045 3.14027 -3.14058 0.00014 0.00012 -3.14060 3.13325 -0.00747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002601 0.000794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.193905e-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 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 20 20 21 21 22 17 19 11 17 7 17 40 11 16 44 8 10 11 23 12 13 14 9 24 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 18 20 19 45 21 22 46 22 47 48 1.4321 1.4212 1.268 1.2559 1.4965 1.3698 1.0217 1.396 1.425 1.0226 1.5557 1.5487 1.5407 1.1116 1.5511 1.5512 1.5473 1.5451 1.109 1.1078 1.544 1.108 1.1103 1.1051 1.1052 1.1039 1.105 1.1049 1.1025 1.1027 1.105 1.105 1.1063 1.1032 1.1062 1.1066 1.106 1.1053 1.4147 1.4226 1.4123 1.0906 1.4145 1.4069 1.0972 1.414 1.0895 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 17 7 7 17 11 11 16 8 8 8 10 10 11 4 4 4 12 12 13 6 6 6 9 9 24 8 8 8 15 15 26 6 6 6 28 28 29 2 2 5 7 7 7 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 9 9 9 41 41 42 5 5 18 1 1 3 16 16 19 1 1 18 16 16 22 19 19 22 20 20 21 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 17 40 40 16 44 44 10 11 23 11 23 23 12 13 14 13 14 14 9 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 5 6 6 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 43 42 43 43 18 20 20 3 4 4 19 45 45 18 21 21 22 46 46 22 47 47 21 48 48 124.591 124.7014 118.916 116.3808 129.2128 115.6571 115.1243 111.1842 109.4079 108.3175 109.179 108.977 109.7579 109.8497 109.7919 106.0843 110.5165 110.2185 110.2859 114.1061 108.3534 107.9965 109.452 109.6587 107.026 112.4373 109.4811 109.4466 109.3098 109.4426 106.5495 110.3893 111.6843 109.7299 108.2989 108.6617 107.9919 123.6107 121.5515 114.8373 110.6401 109.8825 110.5143 108.465 108.6873 108.5941 110.4822 110.6698 109.9486 108.6762 108.5532 108.4514 111.2047 109.8222 111.1605 107.8584 108.7868 107.891 111.1095 110.7922 111.4546 107.6624 107.8505 107.8093 122.6963 117.434 119.8696 125.7932 106.5863 127.6205 118.9955 120.4816 120.5229 112.422 125.3358 122.2374 119.6655 120.1561 120.1783 117.5956 120.7976 121.6051 121.6364 119.4586 118.905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 17 17 17 40 40 40 7 7 40 40 16 16 44 44 11 11 44 44 10 10 10 11 11 11 23 23 23 8 8 8 11 11 11 23 23 23 8 8 10 10 23 23 4 4 4 13 13 13 14 14 14 4 4 4 12 12 12 14 14 14 4 4 4 12 12 12 13 13 13 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 20 20 5 5 18 18 16 16 45 45 1 1 18 18 16 16 46 46 19 19 47 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 17 17 19 19 7 7 7 7 7 7 17 17 17 17 11 11 11 11 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 3 4 18 21 12 13 14 12 13 14 1 3 1 3 2 6 2 6 18 20 18 20 9 24 25 9 24 25 9 24 25 28 29 30 28 29 30 28 29 30 2 5 2 5 2 5 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 26 27 15 26 27 15 26 27 41 42 43 41 42 43 41 42 43 19 45 19 45 22 46 22 46 1 21 1 21 22 47 22 47 21 48 21 48 20 48 20 -0.4406 179.5829 174.7989 -5.9897 60.4132 -61.317 179.5234 -120.088 118.1818 -0.9778 179.788 -0.1879 0.2777 -179.6982 0.3305 -179.414 179.3974 -0.3471 -0.7122 179.1777 -179.7832 0.1067 174.7934 52.5965 -63.0068 -64.5363 173.2668 57.6635 55.0792 -67.1177 177.279 -56.3802 -176.9284 63.3528 -177.1852 62.2666 -57.4522 62.941 -57.6072 -177.326 -64.1898 115.5605 57.6939 -122.5558 177.0851 -3.1645 59.3419 179.086 -61.0892 -179.3617 -59.6176 60.2072 -57.1997 62.5443 -177.6308 60.664 -59.7516 -179.54 -60.6666 178.9178 59.1293 177.211 56.7954 -62.993 60.531 179.8388 -60.8407 179.3985 -61.2936 58.0268 -58.3034 61.0044 -179.6751 -179.1277 59.1665 -57.2771 -57.5353 -179.2411 64.3153 59.5887 -62.1171 -178.5607 59.6859 -59.9495 180.0018 -178.5108 61.8537 -58.195 -62.1669 178.1977 58.149 179.8013 -0.1504 -0.086 179.9622 -179.8187 0.0989 0.0744 179.992 179.2963 0.0568 -0.752 -179.9914 -179.1526 1.3184 -0.0144 -179.5434 -0.0319 179.9233 -179.9495 0.0057 0.0017 -179.9537 179.5267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 280.19349999999986 AuxInfo=1/0/N:15,10,12,13,14,9,22,8,20,21,18,6,16,19,11,17,7,5,4,2,3,1/E:(3,4,5)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:48OO1O1NNCCCCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s6;s2s5s6;s7;s7;s7;s9;s5;s1s3s4;s16;s1s18;s16;s19;s20s21;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;s5;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.692919 0.000000 2.325120 5.226117 0.000000 2.294074 6.077423 2.319993 0.000000 4.803400 2.345783 5.299113 6.684865 0.000000 6.712254 2.415281 7.070917 8.303135 2.417730 0.000000 3.676878 7.039752 2.900139 1.444442 7.764381 9.249929 0.000000 7.460846 2.856097 7.582235 8.729382 3.719734 1.538471 9.512353 0.000000 7.341073 3.189088 6.997586 8.329054 4.062444 2.550681 8.921451 1.532099 0.000000 7.342788 3.226546 8.096297 9.101953 3.153566 1.530287 10.173773 2.515918 3.892847 0.000000 5.179165 1.227613 5.646521 6.808261 1.392149 1.533728 7.811303 2.551130 3.048077 2.487296 0.000000 4.276657 7.948046 3.040810 2.429042 8.303817 9.990838 1.532879 10.349313 9.666260 10.984831 8.555190 0.000000 4.270839 6.554863 3.032466 2.425137 7.532196 8.707196 1.532342 8.749859 7.997871 9.761513 7.384032 2.507571 0.000000 4.681922 8.062847 4.382048 2.429071 8.986759 10.378610 1.533079 10.583083 10.066284 11.201043 8.941330 2.504909 2.507761 0.000000 8.407956 4.332338 7.925638 9.103630 5.548180 3.898232 9.530200 2.521639 1.520971 5.037217 4.442961 10.348264 8.431899 10.576706 0.000000 3.643600 2.997683 4.284807 5.666059 1.415273 3.797361 6.815596 4.998546 5.152899 4.446581 2.518770 7.239948 6.808259 8.054106 6.586380 0.000000 1.408240 5.192665 1.227559 1.379682 5.475592 7.255911 2.488646 7.810069 7.416595 8.105575 5.753918 3.020181 3.014129 3.755961 8.344310 4.398596 0.000000 2.386975 2.829731 3.302909 4.367002 2.416456 4.446628 5.565016 5.390602 5.430789 5.125010 2.943764 6.139902 5.618189 6.734818 6.709651 1.384989 3.182028 0.000000 1.361278 4.153505 2.671101 3.532541 3.690900 5.833805 4.810800 6.771718 6.723400 6.462482 4.338029 5.215962 5.209512 5.958503 7.952482 2.398631 2.335176 1.394872 0.000000 4.150998 4.365112 4.717445 6.232621 2.416154 4.798899 7.378646 6.110471 6.243452 5.333149 3.740945 7.553443 7.546681 8.655539 7.716876 1.384961 4.913499 2.416031 2.789719 0.000000 2.386867 5.234187 3.304571 4.366922 4.184947 6.541554 5.564907 7.641613 7.602819 7.113414 5.153554 5.624786 6.133542 6.734722 8.922909 2.769674 3.182037 2.415988 1.394832 2.415973 0.000000 3.658693 5.319577 4.298776 5.679192 3.690685 6.106536 6.827748 7.357630 7.395300 6.628736 4.913965 6.823621 7.247514 8.066199 8.818819 2.398612 4.412467 2.789752 2.415951 1.394833 1.394877 0.000000 7.123516 3.234959 7.284562 8.761397 2.493581 1.097599 9.678086 2.150125 2.776913 2.150084 2.157007 10.274635 9.138728 10.902950 4.183477 3.881364 7.613834 4.778504 6.112423 4.638654 6.630766 6.003699 0.000000 8.524926 3.915542 8.638208 9.825460 4.530280 2.165100 10.600409 1.097179 2.158395 2.729535 3.491359 11.422088 9.810803 11.671644 2.751661 5.883702 8.893159 6.398052 7.786880 6.895351 8.590156 8.200339 2.477384 0.000000 7.363430 2.696253 7.660424 8.528447 4.156103 2.172593 9.315837 1.097622 2.157152 2.747842 2.814575 10.289434 8.551989 10.262388 2.732814 5.319893 7.743324 5.479552 6.834148 6.548924 7.840695 7.718010 3.063156 1.761999 0.000000 6.372918 2.586284 5.949522 7.259162 3.674740 2.802533 7.828774 2.181159 1.094488 4.219722 2.700591 8.579313 6.912538 8.985144 2.134782 4.540907 6.368419 4.618143 5.843582 5.698632 6.791976 6.730064 3.133812 3.077188 2.532232 0.000000 7.703045 3.842916 7.190649 8.765066 4.106797 2.790929 9.340894 2.162371 1.096231 4.194188 3.405234 9.934198 8.440252 10.583193 2.147013 5.208122 7.746801 5.694473 6.952893 6.114793 7.666971 7.301069 2.566913 2.497131 3.063814 1.762090 0.000000 8.424916 4.197990 9.095605 10.158478 4.090308 2.176149 11.197418 2.752525 4.183567 1.094913 3.454759 12.001649 10.721779 12.233254 5.156818 5.432150 9.155923 6.182025 7.524841 6.227957 8.130854 7.562602 2.496752 2.508873 3.077268 4.748598 4.383024 0.000000 7.136463 3.609679 8.049517 9.077025 2.907446 2.178002 10.236562 3.478529 4.716571 1.095415 2.724972 10.967513 9.974651 11.282721 5.982907 4.066231 8.023338 4.902813 6.149390 4.745960 6.629233 6.025072 2.495848 3.733018 3.765950 4.921604 4.888136 1.770764 0.000000 7.211306 3.082597 8.151848 8.888408 3.630144 2.181035 9.976070 2.792599 4.220679 1.095699 2.746588 10.911882 9.580553 10.883946 5.199600 4.769299 8.018291 5.186132 6.491581 5.789167 7.285025 6.982745 3.072579 3.113347 2.572703 4.442991 4.759435 1.774960 1.766166 0.000000 4.291366 8.426526 3.493565 2.662631 8.616102 10.462994 2.181981 10.949049 10.369162 11.363966 8.984103 1.096396 3.470670 2.798047 11.145903 7.439195 3.269124 6.356054 5.251966 7.612222 5.472501 6.717833 10.739640 12.027514 10.891199 9.290603 10.624437 12.407636 11.250346 11.285595 0.000000 5.349666 8.812808 3.978614 3.383544 9.254816 10.848971 2.178068 11.109866 10.331233 11.898163 9.450713 1.096503 2.806600 2.712846 10.902609 8.240707 4.061570 7.154608 6.285430 8.567001 6.690910 7.855637 11.124360 12.171659 11.042737 9.245685 10.593622 12.895330 11.931399 11.822620 1.769288 0.000000 4.151200 7.575280 2.445409 2.773151 7.725798 9.458032 2.204341 9.851038 9.102467 10.526244 8.062959 1.094145 2.743934 3.481287 9.841260 6.673397 2.842903 5.707147 4.841565 6.909300 5.143830 6.213466 9.642225 10.900599 9.899217 8.034751 9.268035 11.516043 10.494866 10.555744 1.765040 1.758130 0.000000 4.148502 6.089186 2.437457 2.772180 6.886672 8.082853 2.204714 8.143963 7.294513 9.236007 6.801206 2.743371 1.094145 3.483653 7.786947 6.202175 2.839470 5.140977 4.837863 6.904788 5.702249 6.682104 8.415024 9.187941 8.066864 6.211530 7.634408 10.168347 9.448086 9.165774 3.746263 3.130750 2.524548 0.000000 4.280283 6.011741 3.479680 2.656224 7.289551 8.249394 2.181820 8.195800 7.527887 9.237972 6.963930 3.470946 1.096509 2.803865 7.882874 6.697742 3.258423 5.459169 5.239515 7.598951 6.344110 7.442650 8.790752 9.253557 7.882773 6.462323 8.093759 10.186225 9.522583 8.960290 4.324622 3.826966 3.746044 1.765381 0.000000 5.344699 7.498032 3.973039 3.380022 8.526050 9.603834 2.177053 9.540019 8.687103 10.706656 8.337202 2.807315 1.096403 2.713660 8.982029 7.841161 4.057099 6.684532 6.280176 8.561667 7.150432 8.249771 10.018040 10.575669 9.337884 7.621410 9.116317 11.637277 10.967877 10.526828 3.826681 2.662657 3.134101 1.757608 1.768850 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3.515287 1.105040 2.769604 11.107013 7.776068 3.412949 6.521082 5.568121 8.166672 6.081897 7.409809 11.179398 11.939605 10.390852 9.470497 11.131971 12.399505 11.433193 10.946723 4.368142 3.797064 3.819201 1.793699 0.000000 5.421372 9.774556 4.091743 3.451853 10.158306 12.016674 2.190152 12.384147 12.128276 12.681791 10.500282 2.783987 1.104999 2.808997 12.786292 8.949723 4.135662 7.704055 6.581559 9.196231 6.890437 8.262378 12.540417 13.482231 11.959566 11.058354 12.671278 13.756566 12.646255 12.289467 3.797041 2.564610 3.139147 1.792283 1.793062 0.000000 4.655056 7.985692 4.839932 2.692814 9.040401 10.410751 2.203673 10.694993 10.733881 10.827453 8.979086 3.514558 2.789275 1.106284 11.330215 8.122555 4.011317 6.719887 6.057595 8.836411 6.966150 8.319285 11.150403 11.732141 10.062816 9.772863 11.470389 11.867371 10.878206 10.222405 3.793773 3.818699 4.366730 3.793465 2.557718 3.165491 0.000000 5.631370 9.436640 5.176065 3.403793 10.308117 11.843687 2.183730 12.255514 12.306265 12.215800 10.371542 2.789871 2.788825 1.103175 12.984026 9.270509 4.657498 7.886963 7.019464 9.821173 7.709775 9.116533 12.525909 13.301619 11.673948 11.326071 12.980800 13.281677 12.152348 11.646945 3.120086 2.597369 3.808210 3.809233 3.113286 2.601913 1.785885 0.000000 4.657614 8.093764 4.831940 2.694719 9.090879 10.505363 2.203062 11.020838 11.244047 10.734908 9.064002 2.784983 3.515011 1.106214 12.023767 8.149008 4.008646 6.754486 6.055897 8.830892 6.926705 8.284645 11.218057 12.034420 10.433001 10.326899 11.925078 11.798514 10.616156 10.139896 2.555569 3.153701 3.791811 4.366311 3.794098 3.822328 1.798836 1.786199 0.000000 2.278931 5.936424 3.218457 1.021689 6.735873 8.301192 2.182163 8.802686 8.896459 8.743059 6.808980 3.251557 3.239112 2.490711 9.734838 5.759256 2.040588 4.353674 3.694648 6.475102 4.718625 6.028935 8.951173 9.860672 8.318876 7.937442 9.522201 9.823443 8.686351 8.271414 3.265951 4.163230 3.676471 3.660643 3.247890 4.155803 2.489953 3.582166 2.504610 0.000000 9.450174 5.577950 11.385707 11.237187 5.797155 4.285812 12.611950 2.833581 2.199787 5.246597 5.129424 13.678867 12.804438 12.954446 1.106588 6.906943 10.728357 7.518155 8.747168 7.686006 9.394563 8.888243 4.456602 2.603994 3.177874 3.106180 2.549169 5.082553 6.242703 5.482843 13.711794 14.676545 13.580535 12.673217 12.185257 13.861158 12.329657 13.991214 12.978600 10.718555 0.000000 8.293952 4.739667 10.254695 9.887272 5.440002 4.290681 11.202901 2.830528 2.195305 5.294894 4.657798 12.367366 11.362439 11.449637 1.105975 6.338712 9.513985 6.637662 7.797871 7.291763 8.606505 8.352805 4.797533 3.150163 2.622089 2.538912 3.106014 5.437942 6.302487 5.235791 12.439182 13.323147 12.354507 11.319513 10.676712 12.391652 10.756950 12.459488 11.515822 9.327075 1.786163 0.000000 8.674359 5.581585 10.385194 10.406533 5.542526 4.797229 11.719883 3.532334 2.203168 6.075993 5.170182 12.827029 11.728015 12.171115 1.105304 6.366890 9.835332 6.914279 7.968588 7.009867 8.510327 8.049796 4.923783 3.810441 3.825167 2.524954 2.527831 6.189596 6.972677 6.299199 12.991171 13.788145 12.670926 11.525841 11.075637 12.766139 11.533430 13.171021 12.334121 9.998800 1.787760 1.786797 0.000000 5.709590 3.219686 7.423012 7.936097 1.022569 2.531182 9.407510 3.597534 3.591578 3.682109 2.056845 9.950456 9.893596 10.172737 5.117527 2.076960 7.015518 3.370623 4.512662 2.537075 4.773028 3.939950 2.111403 4.352000 4.266914 3.253590 3.326863 4.411351 3.628833 4.353572 9.832727 11.042649 9.585843 9.518895 9.741115 10.990256 10.010539 11.247319 10.052679 7.689147 5.689909 5.639634 5.495735 0.000000 2.536088 2.209135 4.838458 4.502026 2.749959 4.327654 5.995350 5.009223 5.194548 4.986419 2.797543 6.751828 6.664376 6.536833 6.340275 2.180848 3.963258 1.090623 2.179103 3.447792 3.458978 3.914057 4.904453 6.067942 4.790649 4.345811 5.700134 6.061619 5.000006 4.785964 6.619691 7.822873 6.669668 6.572557 6.472251 7.747705 6.325666 7.631940 6.393795 4.052702 7.226822 6.203271 6.753284 3.753422 0.000000 5.319395 4.908111 6.346774 7.513046 2.649255 4.826638 8.861257 5.790852 5.437934 5.895781 4.041813 9.183473 9.195538 9.919700 6.835561 2.189951 6.325824 3.450537 3.904964 1.097216 3.453051 2.176054 4.354478 6.580948 6.401580 4.849838 5.046312 6.654200 5.640333 6.510736 9.186213 10.235905 8.592318 8.599581 9.214583 10.244231 9.927088 10.916547 9.920688 7.567671 7.524402 7.384941 6.918371 2.303692 4.357537 0.000000 2.803386 6.373032 2.211333 4.156771 5.366187 7.788374 5.131004 8.599792 8.270818 8.659501 6.372856 5.209448 5.329354 6.501682 9.426818 3.942335 2.790550 3.459516 2.183144 3.454462 1.089547 2.191193 7.846290 9.638078 8.708953 7.292221 8.349150 9.683452 8.386841 8.784109 5.469746 6.160558 4.439340 4.578045 5.671539 6.258674 6.781500 7.310990 6.715511 4.720996 10.390666 9.550022 9.424248 5.844087 4.354475 4.357969 0.000000 4.672743 6.420755 4.720644 6.502478 4.598919 7.030094 7.604928 7.935353 7.486535 8.032319 5.923952 7.685660 7.775851 8.910883 8.757549 3.437493 5.152836 3.918832 3.412980 2.166784 2.167160 1.095367 6.736926 8.841265 8.359689 6.677840 7.236486 8.910361 7.708718 8.466536 7.843026 8.644120 6.892972 6.990849 8.001609 8.720694 9.102822 9.774931 9.049032 6.885277 9.590705 9.165790 8.698037 4.627662 5.009424 2.497157 2.514660 0.000000 0.4850811 0.0935080 0.0876580 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= 260 260 260 260 260 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 13247 LenP2D= 39991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.93D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 255 255 255 255 255 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.687832434614 -996.612703490252 0.075128944361 -997.085854671607 -0.473151181355 -997.025967407121 0.059887264486 -997.244991649525 -0.219024242404 -997.312719484044 -0.067727834519 -997.313175312195 -0.000455828152 -997.313600650560 -0.000425338364 -997.313626952154 -0.000026301594 -997.313629310929 -0.000002358776 -997.313663760490 -0.000034449560 -997.313668542531 -0.000004782041 -997.313668058687 0.000000483844 -997.313668643628 -0.000000584941 -997.313668653213 -0.000000009586 -997.313668653524 -0.000000000311 -997.313668653609 -0.000000000085 -997.313668653617 -0.000000000008 -997.313668654 18 9.936973725319e+02 -5.923484037827e+03 2.133605005158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. 2.07787160e-01 -6.30118611e-01 3.70794059e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028569229 0.014926650 0.027522572 -0.034621541 0.028666335 0.025640913 0.012175840 0.002528036 -0.036445314 0.020065522 -0.024366051 0.017609398 -0.006251462 -0.003913426 -0.000979088 0.005769940 0.007148474 0.003687465 -0.007931327 0.013570516 -0.018361521 -0.010225276 -0.002986324 -0.004744894 0.002648893 0.002114293 0.001513591 0.002146187 -0.007239427 0.003577715 0.041036198 -0.022977778 -0.025342669 -0.009538777 -0.002262137 -0.008967568 0.002387211 0.013123386 -0.003566746 0.001202052 -0.003057697 0.006553800 -0.000391095 0.004063747 -0.003858358 0.023693493 0.018805884 0.007220254 -0.026072958 0.014804661 0.022028126 -0.027858558 0.011387153 0.013014395 0.032746024 -0.025866171 -0.017325344 0.001211210 -0.018884293 -0.010316215 -0.015217433 -0.009540994 -0.000472679 0.000431175 -0.005461892 -0.002267458 0.002442817 -0.003434903 -0.007323279 0.007475491 -0.000803611 -0.000587608 -0.002849363 0.000863802 0.005700642 -0.006298080 -0.003550015 0.002503808 0.001838113 -0.004416964 -0.007472017 0.006422951 0.001164846 -0.000365760 0.000239468 -0.007750460 0.001806571 -0.001815559 0.003318899 0.004572649 -0.003452450 -0.004569162 0.003383257 -0.004285414 0.004845302 -0.001057617 0.006566315 -0.000663504 -0.001196248 0.002541092 -0.005569634 -0.002706803 0.002378573 0.001906811 0.005573538 -0.005038992 0.004167090 -0.001485549 0.003699444 0.004266124 0.004904070 -0.001316571 0.002322876 -0.003488076 -0.004672750 -0.005673882 0.001282100 0.001046871 -0.002377755 0.004744088 0.007548563 0.002494150 -0.000397533 -0.001613426 0.003605421 0.005862898 -0.002399338 0.005748056 -0.004893367 0.004656012 0.001187934 -0.001582464 0.008941536 0.006316908 0.001353791 0.006440729 -0.002229748 -0.002689003 -0.006247545 -0.000593169 0.000434934 -0.001084575 -0.005158357 -0.002597397 0.041036198 0.011528922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.338192899255 -997.338232689320 -0.000039790065 -997.338232607177 0.000000082144 -997.338232771618 -0.000000164441 -997.338232816974 -0.000000045357 -997.338232822396 -0.000000005421 -997.338232822690 -0.000000000295 -997.338232822748 -0.000000000057 -997.338232822734 0.000000000014 -997.338232823 9 9.923321900461e+02 -5.804715352470e+03 2.074950045695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805502 -18.746580 -18.736590 -14.045145 -14.027184 -10.047499 -10.002783 -9.968973 -9.960211 -9.956865 -9.918076 -9.909201 -9.907707 -9.898014 -9.897409 -9.897271 -9.893621 -9.892097 -9.886990 -9.881608 -9.881517 -9.881038 -1.007546 -0.950084 -0.934844 -0.864216 -0.856284 -0.774051 -0.737809 -0.729750 -0.689785 -0.680570 -0.673993 -0.630452 -0.618726 -0.610368 -0.598271 -0.594531 -0.552277 -0.541281 -0.527227 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3.041972 2.904978 2.928198 2.830730 3.095182 2.937519 3.010960 2.918382 3.070662 2.913049 2.615008 2.826260 2.944642 2.703257 2.789669 2.639182 2.866179 2.680657 2.610754 2.733559 2.640581 2.834617 2.702636 2.702978 2.603592 2.589723 2.622870 2.763378 2.784032 2.726162 2.799082 2.587618 2.901212 2.566397 2.551832 2.716352 2.850353 3.073991 3.074926 3.151295 2.970175 3.044237 3.764659 3.712592 5.099714 5.290557 5.163738 57.408963 57.395290 57.408358 57.417033 57.407416 57.407389 57.407123 57.405347 57.398752 57.386833 57.398731 57.384823 57.390714 57.382737 57.373337 57.399541 57.383103 80.071553 80.072783 105.846380 105.843979 105.842968 9.923321900461D+02 PT16281.600S 2017-06-27T22:12:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.317020 -0.220348 -0.240660 -0.421506 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13229 0.85941 0.94197 0.89311 0.99764 1.22200 1.22613 0.19246 0.43698 0.44042 1.13250 0.85918 0.97186 0.86102 1.22331 1.06313 1.09517 0.36195 0.33129 0.35652 1.13250 0.85920 0.97113 0.85789 1.23274 1.09894 1.05869 0.40088 0.36041 0.30552 1.15914 0.83114 0.82036 0.73566 0.97245 1.08864 1.05465 0.14061 0.33328 0.28327 1.15916 0.83106 0.82512 0.75125 0.97614 1.07139 1.06781 0.17314 0.31199 0.29863 1.17433 0.81404 0.72340 0.60059 0.84656 0.88887 0.88513 0.07435 0.11815 0.07342 1.17448 0.81408 0.74001 0.44886 0.73499 0.88547 0.89384 0.01192 0.00210 -0.01051 1.17432 0.81422 0.72593 0.62648 0.90835 0.86351 0.87770 0.18523 0.10293 0.09231 1.17430 0.81428 0.72374 0.61342 0.91417 0.87526 0.86453 0.17498 0.10071 0.10229 1.17425 0.81431 0.72442 0.70708 0.92207 0.92819 0.85445 0.21958 0.23976 0.13395 1.17457 0.81400 0.78760 0.28757 0.91774 0.77518 0.77526 0.04880 0.10830 0.11591 1.17425 0.81430 0.72488 0.69765 0.89853 0.87963 0.93211 0.18249 0.15086 0.23634 1.17425 0.81430 0.72491 0.69751 0.91651 0.91589 0.87753 0.20247 0.21531 0.15189 1.17425 0.81425 0.72449 0.71376 0.92712 0.89685 0.88629 0.25649 0.18328 0.17013 1.17426 0.81437 0.72470 0.68813 0.90746 0.87616 0.91663 0.21048 0.15566 0.22419 1.17439 0.81409 0.76585 0.29922 0.82947 0.87656 0.86612 -0.13604 -0.01024 -0.00473 1.17453 0.81430 0.80091 0.14801 0.79323 0.82915 0.84080 0.11407 0.11120 0.10337 1.17428 0.81400 0.74451 0.59463 0.88716 0.87761 0.88464 0.11283 0.22874 0.23132 1.17447 0.81395 0.77572 0.31788 0.83077 0.83086 0.86176 -0.12232 0.05895 0.03942 1.17432 0.81413 0.74433 0.55822 0.92802 0.85331 0.85333 0.19915 0.19006 0.18020 1.17432 0.81411 0.74901 0.55292 0.96210 0.83215 0.84172 0.13368 0.13813 0.16032 1.17441 0.81412 0.75506 0.52756 0.90899 0.84607 0.85025 -0.06639 0.18197 0.18425 0.51770 0.28979 0.51331 0.29157 0.50997 0.26549 0.51449 0.26313 0.51415 0.30448 0.51068 0.27506 0.51090 0.27067 0.50713 0.24587 0.51036 0.27731 0.51035 0.28341 0.50735 0.22916 0.50739 0.22957 0.51035 0.27744 0.51032 0.28333 0.50985 0.26840 0.50965 0.26230 0.50980 0.26768 0.48955 0.17564 0.51072 0.28292 0.51032 0.27297 0.51120 0.27185 0.49697 0.20007 0.50079 0.16918 0.51546 0.26330 0.50560 0.18839 0.51565 0.25829 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 46 47 48 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.342416 -0.255929 -0.277893 -0.419195 -0.465708 -0.198842 0.304768 -0.370984 -0.357688 -0.718052 0.195062 -0.691044 -0.690561 -0.746917 -0.692027 0.525318 0.270422 -0.549722 0.418536 -0.495070 -0.358459 -0.176288 0.192506 0.195122 0.224537 0.222378 0.181367 0.214255 0.218429 0.246993 0.212330 0.206242 0.263488 0.263041 0.212206 0.206348 0.221756 0.228046 0.222518 0.334805 0.206366 0.216705 0.216950 0.302965 0.330028 0.221239 0.306009 0.226058 0.00000 5.60882546e-01 -4.53077164e-02 7.81155218e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4256 -0.1152 0.1985 1.4440 -103.4705 -129.0605 -135.4900 -16.6840 -13.2296 3.6501 19.2032 -6.3868 -12.8164 -16.6840 -13.2296 3.6501 2.1738 -94.4920 57.5395 -6.0097 0.0916 56.2259 1.3388 -43.6230 6.5472 -2.2761 -12810.5365 -1864.6236 -1408.1713 -307.1155 -253.1423 -5.8816 -147.1625 -133.9675 -167.9314 -2567.1862 -2580.4827 -502.0109 -28.5680 -58.9439 -6.7975 0 -997.3382328 3.338E-9 8.949E-6 14.2770899,-4.7484343,-9.5286555,-12.4041688,-9.8359093,2.713731 C01 [X(C17H26N2O3)] 0.5608825 -0.0453077 0.0781155 @ -0.000000534 0.000010525 0.000012649 0.000001622 -0.000000082 -0.000004837 0.000003146 0.000008318 0.000021451 -0.000019047 -0.000021352 0.000020798 0.000000208 0.000001241 0.000002088 -0.000007555 -0.000002919 0.000006019 0.000001200 -0.000008844 -0.000021992 -0.000004459 0.000008454 -0.000019203 -0.000003987 -0.000003402 0.000000544 0.000006384 0.000006900 -0.000000518 0.000000515 0.000007184 0.000005427 0.000007188 0.000002848 0.000014927 -0.000002309 0.000009300 -0.000006509 0.000009154 0.000000880 -0.000003718 -0.000001182 0.000002070 -0.000008598 0.000006287 -0.000013069 -0.000008964 -0.000024367 -0.000010731 -0.000025820 -0.000029118 0.000005787 0.000007469 0.000043781 0.000004380 -0.000014989 0.000004261 0.000007134 0.000009388 0.000002602 -0.000018832 0.000006380 -0.000013156 -0.000011200 -0.000001566 0.000002075 0.000001782 -0.000001079 0.000004903 0.000003586 -0.000006028 0.000001122 0.000003600 -0.000003679 0.000004213 -0.000002631 0.000002286 -0.000002106 0.000000059 -0.000006093 -0.000000526 0.000005710 -0.000001531 0.000004534 0.000002141 0.000002671 -0.000000389 0.000005642 -0.000002530 0.000003323 -0.000004645 -0.000000963 -0.000001459 0.000002997 0.000004285 0.000011534 0.000003290 -0.000003330 -0.000005313 -0.000010339 0.000000636 0.000003036 -0.000015950 0.000002364 -0.000006137 -0.000004549 0.000003150 -0.000003019 0.000012830 0.000006311 -0.000003856 0.000004339 0.000004223 0.000003984 0.000009787 0.000002446 0.000000646 -0.000005944 0.000008794 0.000000844 0.000000598 -0.000004143 -0.000002456 0.000002511 -0.000008011 -0.000000608 0.000000409 -0.000007346 0.000001221 -0.000004522 0.000008445 0.000005666 0.000002754 0.000000022 0.000004004 0.000001927 -0.000001057 -0.000007538 0.000002515 0.000003986 0.000001667 -0.000002487 0.000005747 280.19349999999986 AuxInfo=1/0/N:15,10,12,13,14,9,22,8,20,21,18,6,16,19,11,17,7,5,4,2,3,1/E:(3,4,5)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:48OO1O1NNCCCCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s6;s2s5s6;s7;s7;s7;s9;s5;s1s3s4;s16;s1s18;s16;s19;s20s21;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;s5;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000099806 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:15,10,12,13,14,9,22,8,20,21,18,6,16,19,11,17,7,5,4,2,3,1/E:(3,4,5)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:48OO1O1NNCCCCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s6;s2s5s6;s7;s7;s7;s9;s5;s1s3s4;s16;s1s18;s16;s19;s20s21;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;s5;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27970.inp" -scrdir="/scratch/" chk=000099806-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 000099806 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000043 0.066501 0.024975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.553121e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.0948631802 272 632 272 83 83 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 48 48 48 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 0 0 0 280.19349999999986 AuxInfo=1/0/N:15,10,12,13,14,9,22,8,20,21,18,6,16,19,11,17,7,5,4,2,3,1/E:(3,4,5)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:48OO1O1NNCCCCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s6;s2s5s6;s7;s7;s7;s9;s5;s1s3s4;s16;s1s18;s16;s19;s20s21;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;s5;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.733294 0.000000 2.394108 7.043898 0.000000 2.246595 6.551677 2.356676 0.000000 4.846377 2.348693 6.728198 7.040544 0.000000 6.809023 2.454849 8.940320 8.825374 2.475793 0.000000 3.700577 8.019311 2.997662 1.496473 8.525567 10.315003 0.000000 7.471534 3.056951 9.610747 9.371589 3.514720 1.555743 10.826874 0.000000 7.429700 3.718428 9.361492 9.353420 3.622648 2.602151 10.776308 1.545096 0.000000 7.465267 2.996354 9.692191 9.358367 3.561840 1.548672 10.829433 2.561256 3.958984 0.000000 5.268296 1.268013 7.418367 7.299361 1.395992 1.540733 8.791803 2.527288 3.101918 2.517936 0.000000 4.354714 8.837979 3.167544 2.494320 9.126898 11.046465 1.551090 11.729479 11.736308 11.486006 9.517287 0.000000 4.353664 8.702266 3.183831 2.493509 9.059308 10.923338 1.551178 11.298674 11.042974 11.613276 9.406908 2.549224 0.000000 4.607764 8.336209 4.462149 2.432379 9.224906 10.741850 1.547270 11.169324 11.243515 11.117852 9.270636 2.541412 2.542528 0.000000 8.467087 4.882367 10.358514 10.224808 5.110379 3.972105 11.582799 2.567528 1.543975 5.125661 4.507943 12.668811 11.732399 11.955624 0.000000 3.671295 2.999197 5.362158 5.914217 1.425032 3.863822 7.368183 4.795638 4.708525 4.845172 2.548496 7.895357 7.859837 8.215265 6.091869 0.000000 1.432064 6.151908 1.255872 1.369827 6.203469 8.231648 2.539662 8.863413 8.739749 8.892915 6.691474 3.103399 3.109566 3.760848 9.711801 4.944709 0.000000 2.354907 2.914008 4.353303 4.566492 2.492000 4.590669 6.043501 5.384897 5.382614 5.399591 3.073739 6.659160 6.612791 6.821641 6.618214 1.414688 3.721382 0.000000 1.421238 4.276623 2.977292 3.616766 3.762732 5.986965 5.011197 6.757745 6.627518 6.783831 4.481137 5.505844 5.511004 6.014880 7.794645 2.435731 2.526196 1.412267 0.000000 4.222662 4.398078 5.328447 6.417454 2.433613 4.868151 7.774583 5.815037 5.521281 5.898411 3.778163 8.129821 8.140638 8.822548 6.895091 1.422588 5.243379 2.455540 2.807760 0.000000 2.519163 5.367184 2.900304 4.374084 4.276684 6.702403 5.570532 7.536428 7.249535 7.592692 5.300291 5.815552 5.883215 6.800085 8.456473 2.852855 3.054879 2.475185 1.414505 2.462873 0.000000 3.765769 5.384226 4.271627 5.760625 3.726884 6.198393 6.983245 7.099150 6.738302 7.180198 4.984124 7.199863 7.257654 8.191604 8.026668 2.446275 4.460509 2.823466 2.419358 1.406894 1.414015 0.000000 7.258449 3.343112 9.233495 9.381818 2.513393 1.111586 10.876890 2.177834 2.798360 2.180280 2.183436 11.528431 11.439270 11.426791 4.234632 3.926351 8.652549 4.934827 6.262377 4.640503 6.759623 6.035760 0.000000 8.552868 4.036892 10.699634 10.450786 4.429493 2.176438 11.906933 1.109042 2.181420 2.724126 3.478437 12.798216 12.398924 12.215241 2.792242 5.777758 9.953072 6.439322 7.822192 6.722820 8.565399 8.052100 2.537648 0.000000 7.242648 2.753789 9.474139 8.973991 3.931969 2.170822 10.394174 1.107787 2.183154 2.802529 2.718800 11.374265 10.896363 10.599830 2.811234 5.066966 8.618479 5.369928 6.728937 6.249443 7.676209 7.438599 3.081453 1.782313 0.000000 6.443243 3.238455 8.318113 8.349399 3.085947 2.844243 9.756337 2.181017 1.107995 4.295121 2.747052 10.731879 9.973718 10.273085 2.177820 3.932174 7.715268 4.489966 5.663105 4.776100 6.299651 5.889405 3.129505 3.096052 2.528211 0.000000 7.863065 4.364700 9.664803 9.898743 3.665795 2.829931 11.334298 2.182258 1.110261 4.231551 3.476433 12.207554 11.577694 11.915915 2.181223 4.780675 9.158015 5.698331 6.898486 5.344744 7.325791 6.613024 2.569358 2.541168 3.098427 1.777960 0.000000 8.554286 4.017121 10.771350 10.449708 4.465081 2.193680 11.919666 2.782589 4.210324 1.105126 3.486382 12.589798 12.686084 12.185337 5.198208 5.814823 9.983917 6.455344 7.845263 6.781668 8.607717 8.110203 2.540695 2.482047 3.137544 4.789762 4.381445 0.000000 7.341338 3.331578 9.494055 9.254950 3.552755 2.210115 10.718555 3.532786 4.796007 1.105174 2.801553 11.234030 11.588463 11.060540 6.083109 4.713930 8.742673 5.306168 6.616890 5.661051 7.343155 6.899573 2.525555 3.742626 3.824115 5.013605 4.933025 1.791553 0.000000 7.253298 2.710061 9.574266 8.976511 3.991883 2.184337 10.412972 2.828413 4.292073 1.103926 2.731873 11.133312 11.244806 10.560364 5.299025 5.131313 8.665956 5.402959 6.772498 6.342689 7.747889 7.531600 3.094866 3.089466 2.617543 4.526453 4.806297 1.794629 1.787108 0.000000 4.409416 8.618029 3.663420 2.749970 8.996952 10.824633 2.198880 11.597424 11.745635 11.124017 9.323521 1.104952 3.515038 2.770909 12.742920 7.830316 3.397097 6.594648 5.552217 8.140546 5.961704 7.304778 11.328649 12.635275 11.229024 10.791803 12.224467 12.224388 10.803960 10.744382 0.000000 5.422800 9.894850 4.083195 3.451803 10.219428 12.128574 2.189184 12.779606 12.766028 12.563193 10.599227 1.104943 2.786898 2.802879 13.654816 8.982225 4.132708 7.744659 6.578756 9.188963 6.835608 8.214703 12.622125 13.851248 12.397361 11.750461 13.252755 13.665769 12.319114 12.184804 1.793100 0.000000 4.181815 8.832521 2.508216 2.760980 8.834529 10.912173 2.195430 11.649496 11.576036 11.435437 9.379276 1.102491 2.800349 3.504554 12.564937 7.524265 2.853365 6.400058 5.125055 7.576764 5.181176 6.524363 11.295776 12.724676 11.394081 10.557840 11.956305 12.538757 11.145147 11.185950 1.793610 1.792555 0.000000 4.174696 8.686925 2.525653 2.756141 8.756457 10.777841 2.195232 11.199220 10.850232 11.558951 9.257933 2.803693 1.102666 3.505141 11.592601 7.479701 2.855195 6.344234 5.124623 7.582642 5.253317 6.584104 11.195878 12.307282 10.899728 9.762429 11.291627 12.630411 11.502887 11.292305 3.819500 3.150010 2.603017 0.000000 4.414068 8.383782 3.693988 2.752700 8.886100 10.614658 2.199402 10.845897 10.537317 11.353908 9.135912 3.515287 1.105040 2.769604 11.107013 7.776068 3.412949 6.521081 5.568121 8.166672 6.081897 7.409808 11.179397 11.939605 10.390851 9.470498 11.131971 12.399505 11.433193 10.946723 4.368142 3.797064 3.819201 1.793700 0.000000 5.421372 9.774556 4.091743 3.451853 10.158306 12.016674 2.190151 12.384146 12.128275 12.681791 10.500282 2.783987 1.104998 2.808997 12.786291 8.949723 4.135661 7.704055 6.581558 9.196231 6.890437 8.262377 12.540417 13.482230 11.959566 11.058354 12.671278 13.756566 12.646256 12.289466 3.797041 2.564610 3.139147 1.792282 1.793062 0.000000 4.655056 7.985692 4.839932 2.692815 9.040401 10.410751 2.203673 10.694993 10.733881 10.827453 8.979086 3.514559 2.789276 1.106285 11.330214 8.122555 4.011317 6.719886 6.057595 8.836411 6.966150 8.319284 11.150402 11.732141 10.062816 9.772863 11.470389 11.867371 10.878207 10.222404 3.793774 3.818700 4.366730 3.793466 2.557718 3.165491 0.000000 5.631370 9.436640 5.176065 3.403793 10.308117 11.843687 2.183729 12.255514 12.306265 12.215799 10.371542 2.789870 2.788825 1.103175 12.984025 9.270509 4.657498 7.886963 7.019464 9.821173 7.709775 9.116532 12.525909 13.301619 11.673948 11.326071 12.980800 13.281677 12.152348 11.646945 3.120085 2.597369 3.808210 3.809233 3.113287 2.601913 1.785885 0.000000 4.657614 8.093764 4.831940 2.694719 9.090879 10.505363 2.203062 11.020838 11.244047 10.734908 9.064003 2.784983 3.515012 1.106214 12.023767 8.149008 4.008645 6.754486 6.055896 8.830892 6.926704 8.284644 11.218057 12.034419 10.433000 10.326899 11.925078 11.798514 10.616156 10.139896 2.555569 3.153701 3.791811 4.366311 3.794098 3.822328 1.798836 1.786198 0.000000 2.278931 5.936425 3.218458 1.021689 6.735874 8.301192 2.182164 8.802686 8.896459 8.743059 6.808980 3.251558 3.239112 2.490711 9.734838 5.759256 2.040589 4.353674 3.694648 6.475103 4.718625 6.028934 8.951173 9.860672 8.318876 7.937443 9.522201 9.823443 8.686352 8.271414 3.265951 4.163230 3.676471 3.660643 3.247890 4.155803 2.489953 3.582166 2.504609 0.000000 9.450174 5.577950 11.385708 11.237187 5.797155 4.285812 12.611951 2.833581 2.199787 5.246597 5.129424 13.678868 12.804439 12.954447 1.106589 6.906944 10.728358 7.518156 8.747169 7.686006 9.394564 8.888243 4.456602 2.603994 3.177875 3.106180 2.549169 5.082553 6.242703 5.482844 13.711795 14.676545 13.580535 12.673218 12.185257 13.861158 12.329657 13.991214 12.978600 10.718555 0.000000 8.293952 4.739667 10.254695 9.887271 5.440001 4.290681 11.202900 2.830527 2.195304 5.294894 4.657798 12.367366 11.362439 11.449637 1.105975 6.338711 9.513985 6.637662 7.797870 7.291763 8.606505 8.352804 4.797533 3.150163 2.622089 2.538911 3.106014 5.437941 6.302486 5.235792 12.439182 13.323147 12.354506 11.319513 10.676712 12.391651 10.756949 12.459488 11.515821 9.327074 1.786163 0.000000 8.674359 5.581584 10.385194 10.406532 5.542525 4.797229 11.719882 3.532334 2.203167 6.075993 5.170181 12.827030 11.728015 12.171114 1.105303 6.366890 9.835331 6.914279 7.968588 7.009867 8.510327 8.049795 4.923782 3.810441 3.825167 2.524954 2.527831 6.189595 6.972676 6.299199 12.991171 13.788145 12.670925 11.525841 11.075636 12.766139 11.533429 13.171021 12.334120 9.998799 1.787761 1.786796 0.000000 5.709590 3.219686 7.423013 7.936097 1.022569 2.531182 9.407510 3.597534 3.591578 3.682109 2.056844 9.950457 9.893596 10.172737 5.117527 2.076960 7.015518 3.370623 4.512662 2.537075 4.773028 3.939950 2.111402 4.352000 4.266914 3.253590 3.326863 4.411350 3.628833 4.353572 9.832727 11.042649 9.585843 9.518895 9.741115 10.990256 10.010539 11.247319 10.052679 7.689147 5.689909 5.639634 5.495734 0.000000 2.536088 2.209135 4.838458 4.502025 2.749960 4.327654 5.995350 5.009223 5.194549 4.986419 2.797543 6.751828 6.664376 6.536833 6.340276 2.180848 3.963258 1.090623 2.179103 3.447792 3.458978 3.914056 4.904452 6.067942 4.790649 4.345812 5.700134 6.061619 5.000007 4.785964 6.619690 7.822873 6.669668 6.572558 6.472251 7.747705 6.325665 7.631940 6.393795 4.052702 7.226822 6.203271 6.753283 3.753422 0.000000 5.319395 4.908111 6.346774 7.513045 2.649254 4.826638 8.861257 5.790852 5.437934 5.895780 4.041813 9.183473 9.195538 9.919700 6.835561 2.189951 6.325825 3.450537 3.904964 1.097216 3.453051 2.176054 4.354478 6.580948 6.401579 4.849839 5.046312 6.654200 5.640333 6.510736 9.186213 10.235905 8.592318 8.599581 9.214582 10.244230 9.927088 10.916547 9.920687 7.567671 7.524403 7.384940 6.918371 2.303692 4.357536 0.000000 2.803385 6.373032 2.211333 4.156772 5.366187 7.788373 5.131004 8.599792 8.270818 8.659500 6.372855 5.209448 5.329354 6.501682 9.426818 3.942335 2.790551 3.459515 2.183143 3.454462 1.089546 2.191192 7.846289 9.638078 8.708952 7.292221 8.349150 9.683451 8.386841 8.784108 5.469746 6.160559 4.439340 4.578046 5.671539 6.258675 6.781501 7.310991 6.715511 4.720996 10.390666 9.550022 9.424248 5.844087 4.354474 4.357968 0.000000 4.672742 6.420754 4.720644 6.502478 4.598919 7.030094 7.604928 7.935353 7.486534 8.032318 5.923951 7.685661 7.775851 8.910883 8.757548 3.437492 5.152837 3.918832 3.412979 2.166784 2.167160 1.095367 6.736925 8.841264 8.359688 6.677840 7.236486 8.910361 7.708717 8.466535 7.843026 8.644120 6.892972 6.990850 8.001609 8.720694 9.102822 9.774930 9.049032 6.885277 9.590705 9.165789 8.698036 4.627661 5.009423 2.497156 2.514659 0.000000 C17H26N2O3 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 0 0 0 280.19349999999986 AuxInfo=1/0/N:15,10,12,13,14,9,22,8,20,21,18,6,16,19,11,17,7,5,4,2,3,1/E:(3,4,5)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:48OO1O1NNCCCCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s6;s2s5s6;s7;s7;s7;s9;s5;s1s3s4;s16;s1s18;s16;s19;s20s21;s6;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s15;s15;s15;s5;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4850811 0.0935080 0.0876580 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 13247 LenP2D= 39991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.93D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 255 255 255 255 255 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -996.738082808677 -996.586376108993 0.151706699685 -997.092392803883 -0.506016694890 -996.995258146360 0.097134657522 -997.274204817596 -0.278946671236 -997.336581513397 -0.062376695801 -997.337716260521 -0.001134747124 -997.338250590840 -0.000534330319 -997.338286983477 -0.000036392637 -997.338290292130 -0.000003308654 -997.338178655058 0.000111637072 -997.338178878342 -0.000000223284 -997.338178921750 -0.000000043407 -997.338179022385 -0.000000100635 -997.338179050404 -0.000000028019 -997.338179050901 -0.000000000497 -997.338179050986 -0.000000000085 -997.338179051031 -0.000000000044 -997.338179051 18 9.923324679268e+02 -5.804715756959e+03 2.074950246801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.95D+02 1.00D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.67D+02 2.59D+00. 144 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 3.67D-01 4.90D-02. 144 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.62D-04 8.07D-04. 78 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.71D-08 8.53D-06. 6 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.59D-12 9.83D-08. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 6.85D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.50D-15 Solved reduced A of dimension 662 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.271 -1.147 214.591 -10.384 15.256 153.296 435.952 -0.089 424.312 -25.272 54.135 230.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3994.100S 2017-06-27T22:29:31.000+02:00 -18.80550 -18.74658 -18.73659 -14.04516 -14.02718 -10.04750 -10.00278 -9.96897 -9.96020 -9.95686 -9.91807 -9.90920 -9.90771 -9.89801 -9.89741 -9.89727 -9.89362 -9.89210 -9.88699 -9.88159 -9.88151 -9.88104 -1.00755 -0.95009 -0.93484 -0.86422 -0.85628 -0.77405 -0.73780 -0.72974 -0.68979 -0.68057 -0.67399 -0.63045 -0.61872 -0.61037 -0.59827 -0.59453 -0.55228 -0.54128 -0.52723 -0.51249 -0.50979 -0.50118 -0.45557 -0.44707 -0.43475 -0.42897 -0.41394 -0.40768 -0.40610 -0.39561 -0.39357 -0.39318 -0.38446 -0.37884 -0.37699 -0.35801 -0.35582 -0.34832 -0.34752 -0.34575 -0.34140 -0.33452 -0.33201 -0.32702 -0.32471 -0.32115 -0.31903 -0.30732 -0.30400 -0.30285 -0.29730 -0.29223 -0.28762 -0.28214 -0.27672 -0.25879 -0.22481 -0.22435 -0.20778 -0.20299 -0.19397 -0.05067 -0.03750 -0.00862 0.00815 0.04155 0.05830 0.06602 0.08944 0.08993 0.09302 0.10147 0.10858 0.11013 0.11359 0.12106 0.12188 0.12308 0.12809 0.13305 0.13699 0.14129 0.14915 0.15550 0.15679 0.16014 0.16055 0.16593 0.16733 0.17034 0.17304 0.17737 0.18138 0.18472 0.18949 0.19121 0.19927 0.20239 0.20577 0.20754 0.21653 0.22020 0.23276 0.23749 0.23926 0.24853 0.25378 0.25498 0.26332 0.26583 0.26809 0.27433 0.28279 0.28456 0.28484 0.29026 0.29319 0.29553 0.29929 0.30550 0.30667 0.31412 0.32665 0.32975 0.33494 0.34691 0.35185 0.35884 0.36304 0.36823 0.36960 0.37127 0.37381 0.37924 0.38048 0.39248 0.39844 0.40349 0.41227 0.41707 0.41759 0.42259 0.43028 0.43308 0.43826 0.44424 0.45919 0.47305 0.47910 0.48209 0.49449 0.49880 0.50865 0.51260 0.52696 0.53967 0.55679 0.56960 0.58470 0.61092 0.61475 0.62160 0.62460 0.63119 0.63984 0.65063 0.65415 0.69658 0.70703 0.73626 0.76283 0.77092 0.79003 0.79897 0.80265 0.82566 0.83592 0.84226 0.86151 0.87878 0.88330 0.88993 0.92230 0.93079 0.94115 0.95319 0.95459 0.96453 0.97152 0.97647 0.99368 1.01799 1.01946 1.03075 1.03596 1.04190 1.06737 1.06862 1.07656 1.08423 1.08844 1.09412 1.11175 1.13033 1.13435 1.13513 1.14380 1.16819 1.17773 1.18811 1.19625 1.19927 1.22433 1.23383 1.23908 1.24865 1.25967 1.31969 1.33135 1.34425 1.37913 1.41501 1.44350 1.51150 1.52029 1.70766 1.73175 1.76768 22.29640 22.37851 22.43520 22.51407 22.54034 22.55485 22.56869 22.60417 22.62820 22.63056 22.63311 22.64141 22.64543 22.66579 22.67470 22.71428 22.77906 31.50714 31.51276 41.52872 41.55161 41.57969 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 46 47 48 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.342416 -0.256017 -0.277910 -0.419143 -0.465773 -0.198830 0.304783 -0.370905 -0.357762 -0.717988 0.195202 -0.690937 -0.690384 -0.746916 -0.692069 0.525341 0.270402 -0.549752 0.418610 -0.494996 -0.358543 -0.176352 0.192483 0.195120 0.224511 0.222392 0.181375 0.214247 0.218425 0.246965 0.212297 0.206192 0.263465 0.263006 0.212153 0.206265 0.221750 0.228025 0.222516 0.334798 0.206384 0.216724 0.216969 0.302976 0.329983 0.221240 0.306006 0.226088 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 O O O N N C C C C C C C C C C C C C C C C C -0.342416 -0.256017 -0.277910 -0.084345 -0.162798 -0.006347 0.304783 0.048726 0.046006 -0.038351 0.195202 -0.008982 -0.008960 -0.074626 -0.051992 0.525341 0.270402 -0.219769 0.418610 -0.273756 -0.052537 0.049737 0.00000 5.62385496e-01 -5.33515893e-06 -7.97804404e-02 2.96271047e+02 -1.14708303e+00 2.14591072e+02 -1.03840692e+01 1.52558453e+01 1.53295925e+02 -13.7089 -5.0719 -2.1521 -0.0007 -0.0005 0.0002 1.7360 13.0416 22.3612 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.2680 12.8461 22.3032 37.2840 49.1389 74.0966 75.9201 79.1071 94.7397 107.9237 111.0501 148.3867 187.6017 189.1626 209.9984 215.5637 219.5968 235.1242 241.7234 249.3472 257.4209 258.4891 281.5566 282.9747 315.1060 321.5202 332.8772 379.6603 404.4636 415.1963 424.0600 442.4264 451.1416 456.9883 541.6422 582.7081 591.4147 604.7843 651.3648 653.2676 689.4543 692.4595 697.1110 717.4781 725.2361 748.4768 784.6245 792.9276 856.6862 867.8743 885.8615 893.3083 896.9072 913.1861 925.8739 929.8927 930.9307 945.6608 953.1203 973.7899 981.7055 997.1868 1010.5648 1034.6653 1036.4722 1039.8687 1067.1424 1094.0177 1097.2027 1116.9609 1129.4623 1150.1539 1163.7925 1175.6483 1191.0525 1229.6892 1235.7544 1235.9885 1255.5750 1261.6497 1269.1545 1280.9290 1290.1864 1302.0271 1343.4093 1352.4295 1375.6350 1378.8133 1385.4377 1389.9116 1393.3957 1402.2133 1428.1614 1450.9951 1455.8754 1457.2667 1466.7361 1470.1274 1471.3500 1471.5165 1474.7865 1478.8274 1481.4480 1482.1422 1484.0260 1485.7590 1501.1433 1506.9606 1592.7735 1619.4044 1622.4091 1681.3062 2952.8643 2962.0178 2973.9152 2975.8443 2976.6150 2984.2890 2984.8561 2989.3583 3011.1802 3043.6398 3069.4440 3070.9199 3075.2260 3079.3114 3080.5767 3084.0072 3093.7273 3095.0482 3101.0236 3105.4072 3117.8503 3150.6997 3199.8380 3213.5374 3529.9783 3553.0067 3.3665 3.8853 4.5894 4.9074 4.0765 1.8356 5.5935 4.1277 3.9584 4.2029 3.6610 2.7509 2.6828 1.0352 3.3543 3.0154 1.2702 4.8018 1.1446 1.1119 2.7151 1.1492 3.4520 3.8636 3.8225 5.6362 2.3580 4.3831 3.8560 2.7975 3.0711 2.8095 2.9732 3.0803 1.1424 5.2556 5.4090 3.9105 1.3025 2.3670 3.2982 8.3211 4.0053 4.1319 5.5540 1.2979 3.8895 1.5193 2.6416 1.3459 3.7527 1.4154 2.3853 1.6994 1.7378 1.7530 2.1161 1.9663 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