Gaussian 09 GINC-KIMIK2035 CBGUSER 000185125 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.2182999999998 0 1 AuxInfo=1/0/N:18,25,24,23,9,10,14,16,20,19,8,13,12,7,17,22,21,6,11,15,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOONC3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s6;s11;s12;s7s13;s1s11;s8;s2s15s16;s5;s12;s13;s3s19;s4s20s21;s1;s3;s4;s9;s9;s10;s10;s14;s16;s18;s18;s18;s19;s20;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14264.inp" -scrdir="/scratch/" chk=000185125.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185125 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 R49 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 18 18 18 19 19 20 20 21 23 23 23 24 24 24 25 25 25 15 23 17 37 21 24 22 25 7 10 18 7 8 11 14 9 16 10 26 27 28 29 12 15 13 19 14 20 30 17 17 31 32 33 34 21 35 22 36 22 38 39 40 41 42 43 44 45 46 1.4002 1.4586 1.366 1.0086 1.3903 1.4482 1.3717 1.4504 1.4229 1.4945 1.4874 1.4629 1.4259 1.4242 1.3753 1.5014 1.3856 1.5319 1.108 1.1154 1.113 1.1122 1.4496 1.4204 1.4174 1.4224 1.4325 1.4214 1.0865 1.4009 1.4077 1.0867 1.102 1.1016 1.1057 1.3773 1.0948 1.3848 1.0887 1.4379 1.0954 1.0924 1.0939 1.0942 1.0964 1.0938 1.0948 1.0954 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 21 22 7 7 10 7 7 8 5 5 6 6 6 9 8 8 8 10 10 26 5 5 5 9 9 28 6 6 12 11 11 13 12 12 14 7 7 13 1 1 11 8 8 17 2 2 15 5 5 5 32 32 33 12 12 21 13 13 22 3 3 19 4 4 20 1 1 1 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 37 24 25 10 18 18 8 11 11 6 14 14 9 16 16 10 26 27 26 27 27 9 28 29 28 29 29 12 15 15 13 19 19 14 20 20 13 30 30 11 17 17 17 31 31 15 16 16 32 33 34 33 34 34 21 35 35 22 36 36 19 22 22 20 21 21 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 112.3246 109.8287 116.7151 118.4663 115.8474 117.3068 112.2899 120.6028 119.0085 120.3877 118.2375 121.5788 120.0638 119.0889 121.6448 119.2462 111.1722 111.6867 108.223 109.8496 109.9067 105.845 108.8615 111.8855 108.5475 110.3933 109.9119 107.2049 119.8396 116.7293 123.4309 118.9708 122.2461 118.7356 120.2862 119.7713 119.9377 121.1626 121.7603 117.047 124.4754 114.0949 121.3903 118.0358 122.6935 119.2687 121.1451 117.4662 121.3885 109.6089 113.7594 109.2535 108.776 106.7752 108.4284 121.087 118.2528 120.6411 120.6895 120.0003 119.3068 124.8935 115.0073 120.0942 113.4318 127.1466 119.4216 109.9065 110.0961 102.4374 110.9726 111.3394 111.7765 110.5401 101.804 110.216 111.193 111.5644 111.1288 109.9684 101.8233 110.0417 111.8934 110.9374 111.8221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 15 15 15 37 37 24 24 21 21 21 25 25 22 22 22 10 10 18 18 7 7 7 18 18 18 7 7 7 10 10 10 8 8 11 11 7 7 11 11 7 7 8 8 5 5 6 6 6 6 6 16 16 16 6 6 9 9 8 8 8 26 26 26 27 27 27 6 6 15 15 6 6 12 12 11 11 19 19 11 11 13 13 12 12 20 20 12 12 14 14 1 1 11 11 8 8 31 31 12 12 35 35 13 13 36 36 3 3 19 19 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 15 15 23 23 23 17 17 21 21 24 24 24 22 22 25 25 25 7 7 7 7 10 10 10 10 10 10 18 18 18 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 9 9 9 9 9 9 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 11 17 38 39 40 15 16 19 22 41 42 43 20 21 44 45 46 6 14 6 14 9 28 29 9 28 29 32 33 34 32 33 34 5 14 5 14 9 16 9 16 12 15 12 15 13 30 13 30 10 26 27 10 26 27 17 31 17 31 5 28 29 5 28 29 5 28 29 13 19 13 19 1 17 1 17 14 20 14 20 21 35 21 35 7 30 7 30 22 36 22 36 2 16 2 16 2 15 2 15 3 22 3 22 4 21 4 21 4 20 4 20 -82.7769 99.485 62.1626 -60.3739 -179.401 4.075 -176.0904 -15.3643 165.4555 -56.6865 -174.8959 67.1097 177.6771 -2.3579 -61.8498 179.3739 60.6474 -29.4722 154.5079 -165.893 18.087 55.0896 -67.1912 174.7092 -166.3633 71.356 -46.7436 -174.3949 63.5891 -57.7171 47.7102 -74.3057 164.3881 3.2342 179.3166 -177.1211 -1.0387 -5.1755 176.4685 175.1848 -3.1713 7.7803 -172.3713 -172.5743 7.2742 171.4285 -6.5164 -4.5199 177.5352 31.4252 154.5111 -89.3674 -150.1788 -27.0929 89.0287 -1.5977 178.914 -179.9512 0.5605 -54.4344 68.7441 -173.2023 -178.5686 -55.3901 62.6635 65.3621 -171.4594 -53.4058 -9.0116 168.4484 171.1506 -11.3894 175.4615 -6.9573 -4.696 172.8851 3.5377 -177.256 -174.0124 5.1938 178.6898 -2.8929 -3.8444 174.5729 3.2611 -178.7008 -175.9438 2.0943 -2.8193 177.8502 176.3897 -2.9407 0.0741 -179.7539 -177.7417 2.4303 -177.8424 1.9917 1.6639 -178.5019 -179.0862 0.0551 2.5341 -178.3245 178.9636 -1.0044 -1.7014 178.3307 1.6662 -178.3707 -177.5567 2.4064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 276 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 15962 LenP2D= 49910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00356 0.00562 0.00605 0.00707 0.00768 0.00913 0.01076 0.01447 0.01477 0.01529 0.01652 0.01680 0.01721 0.01795 0.01843 0.01872 0.01900 0.01924 0.01961 0.01997 0.02032 0.02065 0.02073 0.02094 0.02114 0.02164 0.02272 0.02444 0.03217 0.03735 0.04439 0.04957 0.05564 0.06042 0.06922 0.07294 0.08591 0.08835 0.09101 0.09974 0.10073 0.10101 0.10559 0.10601 0.10752 0.11240 0.14743 0.15683 0.15827 0.15898 0.15948 0.15995 0.16000 0.16014 0.16018 0.16025 0.16040 0.16073 0.16149 0.16167 0.16394 0.16532 0.16893 0.18956 0.20804 0.21701 0.22559 0.23307 0.23678 0.24073 0.24331 0.24749 0.24812 0.24879 0.24949 0.25024 0.25140 0.25436 0.26620 0.28068 0.28968 0.29741 0.31050 0.31372 0.31951 0.32178 0.32324 0.32476 0.32806 0.33017 0.33412 0.33493 0.33696 0.33772 0.34077 0.34201 0.34220 0.34254 0.34308 0.34359 0.34387 0.34472 0.34519 0.34713 0.34980 0.35176 0.35267 0.37003 0.37143 0.38115 0.38682 0.38937 0.39092 0.39929 0.40258 0.40535 0.40960 0.41582 0.43198 0.44552 0.44843 0.45628 0.46230 0.47402 0.47484 0.48057 0.49289 0.50365 0.51369 0.54381 0.61296 RFO step: Lambda=-9.13997090D-07. 1 2 3 0.00138770 0.00000197 0.00000000 0.00000130 0.00000029 0.00000029 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 R49 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 2.71753 2.81057 2.64371 1.88644 2.66544 2.76524 2.65834 2.79367 2.65944 2.79091 2.76902 2.77226 2.71332 2.74051 2.63985 2.87057 2.64507 2.90231 2.08830 2.09489 2.10643 2.08755 2.76689 2.70659 2.72127 2.70517 2.71267 2.70079 2.06573 2.66392 2.66920 2.06780 2.08402 2.10390 2.08930 2.64815 2.06196 2.63860 2.06919 2.72122 2.08768 2.08993 2.08173 2.09244 2.07918 2.09350 2.09308 2.08033 2.08216 1.96383 1.86033 2.04491 2.05393 2.06477 2.08155 2.05179 2.09156 2.09118 2.10039 2.07776 2.12444 2.08097 2.07428 2.11165 2.09662 1.93185 1.92919 1.91069 1.92113 1.89437 1.87538 1.91399 1.93955 1.89102 1.91571 1.92343 1.87979 2.08917 2.03004 2.16382 2.06324 2.15468 2.06438 2.11062 2.07464 2.09774 2.12270 2.10969 2.05060 2.17769 1.97503 2.13047 2.08160 2.12169 2.07971 2.09248 2.08547 2.10507 1.90483 1.97251 1.92827 1.88995 1.88274 1.88310 2.12696 2.05771 2.09800 2.13527 2.09519 2.05266 2.16394 2.02836 2.09075 2.04652 2.16159 2.07339 1.92483 1.92637 1.84707 1.91645 1.92288 1.92535 1.94484 1.83608 1.94051 1.91792 1.90774 1.91573 1.92470 1.82984 1.93810 1.91638 1.92020 1.93293 -1.36930 1.77484 1.16717 -0.95349 -3.03663 0.10769 -3.05369 0.00584 -3.11806 -1.07802 3.12761 1.05494 2.24379 -0.96108 -1.04072 -3.10250 1.09245 -0.37827 2.75994 -3.07833 0.05988 0.87638 -1.24479 2.97646 -2.69921 1.46281 -0.59913 -3.05838 1.12083 -0.99101 0.52150 -1.58247 2.58887 -0.05035 3.09454 3.10237 -0.03593 -0.07120 3.10850 3.05920 -0.04428 0.12712 -3.03347 -3.00329 0.11931 3.08341 -0.03629 -0.06157 3.10192 0.56877 2.70195 -1.51874 -2.61059 -0.47742 1.58508 -0.03204 3.12998 -3.13504 0.02698 -0.93568 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0.00003 0.00009 -0.00065 -0.00079 0.00355 0.00341 0.00083 0.00082 0.00082 -0.00308 -0.00308 -0.00308 -0.00340 -0.00355 -0.00370 0.00060 0.00045 0.00030 0.00051 0.00065 0.00006 0.00020 -0.00045 -0.00037 0.00001 0.00008 0.00018 -0.00010 -0.00027 -0.00055 -0.00015 -0.00009 -0.00030 -0.00024 0.00060 0.00071 0.00038 0.00053 0.00065 0.00032 0.00039 -0.00036 0.00045 -0.00029 -0.00085 -0.00077 -0.00062 -0.00111 -0.00103 -0.00088 -0.00077 -0.00069 -0.00055 -0.00046 -0.00003 -0.00016 0.00027 0.00060 0.00059 0.00031 0.00030 0.00038 0.00016 -0.00003 -0.00025 -0.00036 -0.00044 0.00007 -0.00001 0.00001 -0.00004 0.00024 0.00019 0.00017 0.00013 -0.00006 -0.00010 0.00005 -0.00016 0.00006 -0.00015 -0.00056 -0.00035 0.00017 0.00037 0.00057 0.00020 0.00064 0.00027 -0.00042 0.00010 -0.00037 0.00015 -0.00004 -0.00062 0.00030 -0.00028 2.71800 2.81102 2.64345 1.88639 2.66567 2.76518 2.65763 2.79305 2.65996 2.79096 2.76897 2.77271 2.71287 2.74066 2.63974 2.87049 2.64539 2.90206 2.08834 2.09494 2.10642 2.08757 2.76680 2.70637 2.72135 2.70491 2.71295 2.70033 2.06565 2.66400 2.66922 2.06769 2.08404 2.10391 2.08925 2.64834 2.06200 2.63924 2.06917 2.72090 2.08766 2.08984 2.08176 2.09243 2.07923 2.09345 2.09314 2.08038 2.08218 1.96348 1.86027 2.04488 2.05453 2.06438 2.08139 2.05073 2.09159 2.09111 2.10044 2.07757 2.12479 2.08081 2.07431 2.11184 2.09640 1.93169 1.92946 1.91069 1.92116 1.89462 1.87497 1.91389 1.93967 1.89082 1.91570 1.92358 1.87984 2.08923 2.02997 2.16381 2.06333 2.15459 2.06439 2.11042 2.07467 2.09791 2.12293 2.10979 2.05026 2.17754 1.97506 2.13058 2.08135 2.12170 2.07996 2.09252 2.08539 2.10511 1.90478 1.97259 1.92826 1.89005 1.88254 1.88318 2.12691 2.05798 2.09778 2.13540 2.09543 2.05227 2.16384 2.02825 2.09096 2.04629 2.16212 2.07306 1.92477 1.92627 1.84708 1.91657 1.92283 1.92542 1.94487 1.83605 1.94069 1.91784 1.90790 1.91545 1.92483 1.82981 1.93828 1.91628 1.92014 1.93281 -1.37081 1.77334 1.16645 -0.95426 -3.03744 0.10832 -3.05285 0.00374 -3.11981 -1.07825 3.12747 1.05506 2.24511 -0.96034 -1.04075 -3.10247 1.09255 -0.37891 2.75915 -3.07478 0.06328 0.87721 -1.24397 2.97727 -2.70228 1.45973 -0.60221 -3.06179 1.11728 -0.99471 0.52210 -1.58202 2.58918 -0.04984 3.09519 3.10243 -0.03572 -0.07165 3.10813 3.05921 -0.04421 0.12730 -3.03358 -3.00356 0.11875 3.08325 -0.03638 -0.06187 3.10168 0.56937 2.70266 -1.51836 -2.61006 -0.47676 1.58540 -0.03165 3.12962 -3.13458 0.02669 -0.93652 1.19899 -3.01654 -3.07466 -0.93915 1.12850 1.16084 -2.98684 -0.91919 -0.12103 2.97500 3.04140 -0.14575 3.01955 -0.12481 -0.14224 2.99658 0.02579 -3.13688 -3.07264 0.04788 -3.13433 -0.02716 -0.03832 3.06885 0.06735 -3.09548 -3.05288 0.06747 -0.02583 3.12902 3.09484 -0.03349 0.03183 -3.08995 -3.10728 0.05412 -3.09415 0.02772 0.02824 -3.13308 -3.11803 0.00490 0.05876 -3.10149 3.07327 -0.00785 -0.08127 3.12080 0.06610 -3.14027 -3.05825 0.01857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000044 0.007778 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252670e-06 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 R49 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 18 18 18 19 19 20 20 21 23 23 23 24 24 24 25 25 25 15 23 17 37 21 24 22 25 7 10 18 7 8 11 14 9 16 10 26 27 28 29 12 15 13 19 14 20 30 17 17 31 32 33 34 21 35 22 36 22 38 39 40 41 42 43 44 45 46 1.4381 1.4873 1.399 0.9983 1.4105 1.4633 1.4067 1.4783 1.4073 1.4769 1.4653 1.467 1.4358 1.4502 1.3969 1.519 1.3997 1.5358 1.1051 1.1086 1.1147 1.1047 1.4642 1.4323 1.44 1.4315 1.4355 1.4292 1.0931 1.4097 1.4125 1.0942 1.1028 1.1133 1.1056 1.4013 1.0911 1.3963 1.095 1.44 1.1048 1.1059 1.1016 1.1073 1.1003 1.1078 1.1076 1.1009 1.1018 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 17 21 22 7 7 10 7 7 8 5 5 6 6 6 9 8 8 8 10 10 26 5 5 5 9 9 28 6 6 12 11 11 13 12 12 14 7 7 13 1 1 11 8 8 17 2 2 15 5 5 5 32 32 33 12 12 21 13 13 22 3 3 19 4 4 20 1 1 1 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 37 24 25 10 18 18 8 11 11 6 14 14 9 16 16 10 26 27 26 27 27 9 28 29 28 29 29 12 15 15 13 19 19 14 20 20 13 30 30 11 17 17 17 31 31 15 16 16 32 33 34 33 34 34 21 35 35 22 36 36 19 22 22 20 21 21 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 112.5189 106.5893 117.1648 117.6814 118.3023 119.2639 117.5592 119.8374 119.8159 120.3436 119.0472 121.7217 119.2309 118.8473 120.9889 120.1277 110.687 110.5343 109.4742 110.0729 108.5396 107.4513 109.6637 111.1278 108.3477 109.7618 110.2046 107.704 119.7003 116.3125 123.9775 118.2149 123.4542 118.2802 120.9294 118.8682 120.1916 121.6219 120.8763 117.4905 124.7724 113.1606 122.0667 119.2671 121.5641 119.1587 119.8903 119.4884 120.6115 109.1387 113.0166 110.4816 108.2859 107.8733 107.8938 121.8658 117.8984 120.2065 122.3418 120.0453 117.6087 123.9845 116.2166 119.7912 117.2569 123.8502 118.7963 110.2846 110.373 105.8293 109.8045 110.1731 110.3143 111.4314 105.1994 111.183 109.8884 109.3053 109.7633 110.2773 104.8419 111.0451 109.8004 110.0195 110.7489 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 15 15 15 37 37 24 24 21 21 21 25 25 22 22 22 10 10 18 18 7 7 7 18 18 18 7 7 7 10 10 10 8 8 11 11 7 7 11 11 7 7 8 8 5 5 6 6 6 6 6 16 16 16 6 6 9 9 8 8 8 26 26 26 27 27 27 6 6 15 15 6 6 12 12 11 11 19 19 11 11 13 13 12 12 20 20 12 12 14 14 1 1 11 11 8 8 31 31 12 12 35 35 13 13 36 36 3 3 19 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 15 15 23 23 23 17 17 21 21 24 24 24 22 22 25 25 25 7 7 7 7 10 10 10 10 10 10 18 18 18 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 9 9 9 9 9 9 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 11 17 38 39 40 15 16 19 22 41 42 43 20 21 44 45 46 6 14 6 14 9 28 29 9 28 29 32 33 34 32 33 34 5 14 5 14 9 16 9 16 12 15 12 15 13 30 13 30 10 26 27 10 26 27 17 31 17 31 5 28 29 5 28 29 5 28 29 13 19 13 19 1 17 1 17 14 20 14 20 21 35 21 35 7 30 7 30 22 36 22 36 2 16 2 16 2 15 2 15 3 22 3 22 4 21 4 21 4 20 4 -78.4552 101.6907 66.8739 -54.6311 -173.9863 6.1704 -174.9633 0.3346 -178.6516 -61.7658 179.1988 60.4435 128.5594 -55.0658 -59.6287 -177.7599 62.5931 -21.6731 158.1331 -176.3755 3.4307 50.2129 -71.3214 170.5384 -154.6531 83.8127 -34.3275 -175.2325 64.2189 -56.7808 29.8797 -90.6689 148.3314 -2.885 177.3039 177.7528 -2.0584 -4.0796 178.1038 175.2793 -2.5373 7.2833 -173.8053 -172.0757 6.8357 176.6662 -2.0792 -3.5279 177.7267 32.5882 154.8102 -87.0173 -149.5759 -27.3539 90.8186 -1.8357 179.3346 -179.6245 1.5458 -53.6102 68.7408 -172.7998 -176.1017 -53.7507 64.7087 66.5554 -171.0935 -52.6341 -6.908 170.4569 174.2687 -8.3664 172.9729 -7.1853 -8.1673 171.6744 1.4559 -179.7389 -176.0477 2.7575 -179.5629 -1.531 -2.1995 175.8324 3.8583 -177.3556 -174.9311 3.855 -1.4896 179.2725 177.3247 -1.9133 1.8212 -177.0322 -178.0374 3.1092 -177.2496 1.6083 1.6086 -179.5336 -178.6824 0.2696 3.3303 -177.7177 176.1093 -0.4553 -4.6351 178.8002 3.7893 -179.8883 -175.2421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2182999999998 AuxInfo=1/0/N:18,25,24,23,9,10,14,16,20,19,8,13,12,7,17,22,21,6,11,15,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOONC3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s6;s11;s12;s7s13;s1s11;s8;s2s15s16;s5;s12;s13;s3s19;s4s20s21;s1;s3;s4;s9;s9;s10;s10;s14;s16;s18;s18;s18;s19;s20;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.681295 0.000000 4.694221 7.324111 0.000000 6.496556 8.929247 2.858936 0.000000 6.204637 6.407330 7.858246 7.201509 0.000000 3.744331 4.161341 6.207673 6.423986 2.476805 0.000000 4.971926 5.621305 6.473269 6.027774 1.422942 1.462895 0.000000 4.182607 3.627447 7.419772 7.834238 2.862986 1.425860 2.509365 0.000000 5.683525 4.862076 8.703710 8.792661 2.461813 2.523641 2.903320 1.501384 0.000000 6.424445 6.042148 8.849141 8.466990 1.494528 2.847134 2.472385 2.502427 1.531876 0.000000 2.495866 3.711738 4.967569 5.644583 3.772591 1.424205 2.487795 2.473036 3.836101 4.253729 0.000000 3.013613 4.933304 3.743370 4.197905 4.277690 2.486781 2.860156 3.792000 5.002369 5.128448 1.449570 0.000000 4.413543 6.165910 4.203397 3.634134 3.755004 2.851373 2.445874 4.276289 5.167594 4.901685 2.469906 1.417352 0.000000 5.210607 6.433865 5.632931 4.772029 2.442476 2.459098 1.375266 3.758392 4.277345 3.719809 2.843130 2.471605 1.432499 0.000000 1.400150 2.410042 5.312172 6.579251 4.897392 2.421885 3.761648 2.789098 4.290302 5.048299 1.420374 2.527325 3.790212 4.256182 0.000000 3.670257 2.370999 7.636473 8.511000 4.247868 2.454795 3.786489 1.385595 2.491335 3.736363 2.874435 4.319868 5.146038 4.912953 2.449215 0.000000 2.350455 1.366040 6.678187 7.940352 5.082230 2.795694 4.256508 2.394819 3.774674 4.846337 2.460282 3.802573 4.929133 5.092742 1.400940 1.407725 0.000000 7.433988 7.830388 8.485652 7.327514 1.487374 3.812760 2.485741 4.321540 3.794126 2.476323 4.966677 5.169355 4.288376 2.856363 6.197055 5.700317 6.497324 0.000000 2.809402 5.244626 2.453688 3.736470 5.687497 3.794110 4.275435 4.970783 6.283909 6.526898 2.514891 1.422390 2.443474 3.758634 3.000449 5.225522 4.384473 6.544611 0.000000 5.328870 7.383601 3.660940 2.304337 4.905833 4.272369 3.733110 5.696699 6.546484 6.164180 3.773326 2.455552 1.421351 2.470737 4.975157 6.540389 6.217259 5.128279 2.809232 0.000000 4.076750 6.600293 1.390285 2.516121 6.477426 4.919777 5.095823 6.199052 7.422824 7.491116 3.773070 2.437865 2.816840 4.247490 4.372699 6.565875 5.760450 7.102548 1.377291 2.437519 0.000000 5.207515 7.578961 2.385469 1.371669 6.150784 5.124009 4.881120 6.518643 7.547150 7.339457 4.281803 2.832822 2.438693 3.740703 5.217075 7.150037 6.571777 6.487388 2.439338 1.384833 1.437863 0.000000 1.458585 3.422109 4.814105 6.557058 6.756468 4.421271 5.508211 4.924137 6.384796 6.925140 3.225206 3.530472 4.786692 5.623190 2.374741 4.468246 3.225844 7.851385 3.255948 5.558309 4.301945 5.368349 0.000000 4.295591 6.847085 1.448200 4.284808 8.491826 6.554172 7.096559 7.587894 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2.858383 6.661687 6.318978 7.621643 7.474152 6.701786 9.493185 9.870045 2.492142 3.104804 0.000000 7.498798 6.963641 9.848152 9.314805 2.127938 3.903807 3.396361 3.460928 2.178116 1.112214 5.323441 6.156008 5.822843 4.543792 6.111587 4.612543 5.823227 2.614765 7.559767 7.014314 8.480465 8.245488 8.029341 10.367400 10.640459 2.531529 2.476281 1.791118 0.000000 6.265216 7.504166 6.182315 4.805953 2.710394 3.460635 2.155196 4.659515 4.933710 4.100920 3.927894 3.432079 2.155924 1.086502 5.339433 5.892500 6.156895 2.522513 4.597250 2.649382 4.838170 4.030093 6.606819 7.175831 6.225934 5.945941 5.203661 4.339792 4.736512 0.000000 4.508724 2.582797 8.665274 9.594770 4.906508 3.454212 4.681248 2.174258 2.734854 4.126939 3.960038 5.404213 6.210730 5.890715 3.423059 1.086698 2.158341 6.337842 6.277464 7.612244 7.628109 8.233484 5.271449 8.505744 10.494092 2.467738 3.134907 4.302106 4.827104 6.825471 0.000000 8.310214 8.445684 9.541267 8.369899 2.127627 4.599234 3.404224 4.839986 3.985199 2.633271 5.861493 6.182357 5.353022 3.922400 7.015279 6.193438 7.151775 1.101988 7.567732 6.192101 8.159549 7.551437 8.776437 10.331470 9.787236 4.672441 4.101292 3.107162 2.285618 3.574381 6.681451 0.000000 7.569163 8.078175 8.536368 7.267579 2.178592 4.144832 2.856265 4.727168 4.325173 2.900867 5.186340 5.315201 4.386205 3.029458 6.399433 6.054342 6.764501 1.101650 6.666735 5.131222 7.164233 6.488406 7.781830 9.435695 8.691376 5.051237 4.794102 2.853801 3.131818 2.605623 6.719255 1.791512 0.000000 7.646111 8.314531 8.112654 6.720869 2.125888 4.178505 2.748130 4.906726 4.542987 3.410732 5.157377 5.092024 4.023646 2.669490 6.490523 6.284435 6.955231 1.105683 6.376785 4.636476 6.761696 6.002686 8.124011 9.015125 8.143743 5.479399 4.619264 3.890590 3.567355 2.046489 7.002777 1.772074 1.790609 0.000000 2.046449 4.600424 2.738171 4.656493 6.295403 4.126320 4.908902 5.076811 6.494863 6.961033 2.727195 2.167053 3.425802 4.629049 2.661435 5.037281 3.977267 7.304178 1.094819 3.903232 2.152340 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AuxInfo=1/0/N:18,25,24,23,9,10,14,16,20,19,8,13,12,7,17,22,21,6,11,15,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOONC3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s6;s11;s12;s7s13;s1s11;s8;s2s15s16;s5;s12;s13;s3s19;s4s20s21;s1;s3;s4;s9;s9;s10;s10;s14;s16;s18;s18;s18;s19;s20;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675000 0.000000 4.794714 7.407457 0.000000 6.625249 9.044812 2.849488 0.000000 6.266814 6.476406 7.945997 7.318050 0.000000 3.809962 4.228410 6.291760 6.530837 2.477391 0.000000 5.052534 5.693768 6.566291 6.152330 1.407315 1.467015 0.000000 4.243521 3.701742 7.515609 7.948719 2.865406 1.435826 2.511920 0.000000 5.762042 4.958216 8.810480 8.913250 2.463025 2.544350 2.900686 1.519039 0.000000 6.488830 6.124939 8.942395 8.594551 1.476884 2.861379 2.476409 2.512883 1.535834 0.000000 2.543373 3.756071 5.032396 5.737494 3.799382 1.450216 2.524063 2.503712 3.882494 4.291779 0.000000 3.075608 4.983635 3.790121 4.275369 4.316543 2.520129 2.909576 3.832851 5.055779 5.177027 1.464177 0.000000 4.499412 6.233351 4.263598 3.728757 3.768047 2.867592 2.472828 4.301221 5.194479 4.931543 2.492229 1.440036 0.000000 5.293083 6.508344 5.697259 4.873859 2.449359 2.470850 1.396947 3.777655 4.295037 3.748066 2.870866 2.501855 1.435485 0.000000 1.438057 2.431048 5.396587 6.687500 4.922281 2.448658 3.799877 2.814826 4.333637 5.082344 1.432266 2.557185 3.833498 4.297432 0.000000 3.700902 2.428516 7.721114 8.615900 4.263844 2.467854 3.800361 1.399711 2.530037 3.764355 2.890096 4.348942 5.171762 4.938223 2.451566 0.000000 2.376946 1.398991 6.770691 8.055995 5.113259 2.829788 4.295738 2.426396 3.823607 4.886814 2.486455 3.842586 4.976856 5.139715 1.409688 1.412482 0.000000 7.518792 7.919464 8.551558 7.430176 1.465305 3.820122 2.478658 4.330131 3.783204 2.516107 5.001019 5.205310 4.295297 2.860481 6.240576 5.727694 6.546200 0.000000 2.894081 5.312634 2.482524 3.768440 5.741436 3.848722 4.335521 5.038481 6.363061 6.589625 2.550288 1.431515 2.465013 3.789449 3.058723 5.283539 4.452369 6.582880 0.000000 5.418714 7.451489 3.698548 2.393255 4.929347 4.295638 3.768451 5.727658 6.577512 6.204914 3.798155 2.470544 1.429197 2.483280 5.023493 6.571037 6.269546 5.142548 2.808942 0.000000 4.191793 6.693681 1.410491 2.511824 6.543447 4.990911 5.170487 6.282810 7.512936 7.568697 3.832463 2.476102 2.855048 4.289459 4.458303 6.644024 5.853015 7.146169 1.401339 2.441374 0.000000 5.325825 7.672230 2.420261 1.406735 6.201105 5.180921 4.944198 6.584673 7.613408 7.405549 4.336126 2.872741 2.475351 3.775464 5.297900 7.214371 6.656599 6.518266 2.458162 1.396289 1.440008 0.000000 1.487289 3.482512 4.887573 6.669111 6.771276 4.467755 5.564027 4.980279 6.453635 6.961181 3.256170 3.566235 4.852456 5.682041 2.432758 4.519632 3.294456 7.929251 3.301276 5.639070 4.392208 5.477585 0.000000 4.273453 6.853246 1.463301 4.311511 8.603493 6.633693 7.198884 7.680671 9.089196 9.430546 5.240030 4.296507 5.146539 6.556372 5.206912 7.618411 6.481589 9.396253 2.865296 4.893408 2.452622 3.754511 4.374746 0.000000 7.279746 9.730253 2.927887 1.478344 8.394251 7.510121 7.220388 8.884784 9.880771 9.689870 6.639669 5.198539 4.822235 5.994753 7.472814 9.467109 8.831925 8.534629 4.461442 3.570643 3.120200 2.469133 7.469172 4.283680 0.000000 6.215917 4.971897 9.667334 9.903829 3.422005 3.430029 3.921873 2.169408 1.105082 2.178306 4.653135 5.935140 6.181760 5.317439 4.844673 2.668164 4.059499 4.642245 7.192360 7.583289 8.405232 8.585187 6.837458 9.844171 10.890763 0.000000 6.222960 5.403542 9.053360 9.114688 2.750515 3.033268 3.260722 2.158521 1.108570 2.161116 4.318591 5.397869 5.480072 4.573396 4.806922 3.050946 4.307384 3.933906 6.666381 6.805697 7.769413 7.838974 7.099052 9.352254 9.966217 1.784633 0.000000 6.471881 6.124685 9.062073 8.747301 2.147201 3.145626 2.876258 2.835166 2.181503 1.114677 4.440246 5.335900 5.140857 4.036581 5.139520 3.924158 4.949883 3.002283 6.720674 6.400383 7.707874 7.570454 6.714852 9.522429 9.942728 2.478590 3.084613 0.000000 7.560094 7.052073 9.926076 9.417213 2.104435 3.907682 3.377452 3.469814 2.179690 1.104686 5.352192 6.189845 5.828606 4.544095 6.141165 4.645721 5.864084 2.607692 7.609671 7.027125 8.539269 8.285073 8.060952 10.460368 10.495145 2.550934 2.451338 1.792136 0.000000 6.356433 7.585250 6.252183 4.917677 2.710551 3.474400 2.171114 4.677677 4.942959 4.123162 3.962308 3.470301 2.168926 1.093137 5.387915 5.920331 6.209027 2.515757 4.633221 2.673060 4.881823 4.067463 6.672865 7.266730 6.064974 5.960868 5.159032 4.414063 4.725322 0.000000 4.544153 2.647463 8.761734 9.706460 4.918278 3.468866 4.691652 2.181737 2.761576 4.145236 3.983691 5.441314 6.240768 5.916715 3.434764 1.094231 2.167615 6.358766 6.346744 7.647344 7.716677 8.304694 5.332162 8.585231 10.540366 2.479453 3.198670 4.294531 4.855865 6.851727 0.000000 8.362699 8.486231 9.630092 8.509890 2.103077 4.580427 3.386205 4.802461 3.917893 2.595216 5.876824 6.219691 5.375444 3.941906 7.024663 6.170853 7.154153 1.102817 7.615235 6.235360 8.223790 7.610748 8.804681 10.445376 9.590059 4.616148 3.970903 3.133122 2.207042 3.600827 6.644160 0.000000 7.703740 8.293731 8.505282 7.216057 2.159250 4.212204 2.857201 4.858223 4.465018 3.077704 5.251306 5.316284 4.307815 2.942307 6.513170 6.219947 6.928733 1.113335 6.651500 5.017172 7.116167 6.396521 7.911328 9.412013 8.435466 5.248591 4.816021 3.181505 3.262197 2.421831 6.901796 1.796160 0.000000 7.738309 8.344775 8.254349 6.943757 2.122080 4.167394 2.763855 4.849295 4.433459 3.394685 5.196687 5.174179 4.113464 2.765199 6.519919 6.236227 6.954009 1.105608 6.465074 4.760360 6.877308 6.130097 8.245846 9.190573 7.939713 5.391855 4.372681 4.014634 3.482877 2.205754 6.929663 1.785218 1.793959 0.000000 2.119555 4.668870 2.748767 4.669730 6.358982 4.189332 4.972897 5.158683 6.592455 7.031935 2.761387 2.168305 3.444507 4.661356 2.720110 5.108922 4.052517 7.348755 1.091142 3.899329 2.166319 3.451420 2.681570 2.532830 5.189392 7.317555 6.903457 7.142395 8.079690 5.587221 6.106647 8.335600 7.473859 7.299571 0.000000 6.473780 8.405156 4.555693 2.564901 5.043892 4.933017 4.107431 6.342072 6.994751 6.416802 4.681693 3.467323 2.192856 2.715413 5.986641 7.325039 7.167696 4.937935 3.903650 1.094966 3.424708 2.136735 6.657959 5.850026 3.746654 8.024507 7.184027 6.629359 7.119423 2.441525 8.375566 5.999821 4.718486 4.435106 4.993907 0.000000 2.087027 0.998261 6.789924 8.666843 7.000007 4.613335 6.059643 4.362879 5.731519 6.812026 3.831490 4.843636 6.200726 6.690213 2.404048 3.229780 1.936792 8.407151 4.903471 7.296626 6.230637 7.337637 2.901121 6.096736 9.276496 5.852811 6.161266 6.798869 7.790299 7.780960 3.604820 9.064890 8.728046 8.760858 4.112652 8.309996 0.000000 2.138169 4.357376 4.275158 5.773936 6.421019 4.304391 5.160775 5.086579 6.507933 6.784226 3.080817 3.023225 4.144161 5.056942 2.760188 4.925527 3.871203 7.438578 2.751751 4.795254 3.682197 4.631695 1.104752 4.043774 6.689681 7.007270 7.175120 6.507465 7.887233 5.967856 5.847439 8.378744 7.310273 7.714604 2.454989 5.776931 3.880960 0.000000 2.140182 3.192490 5.939572 7.529508 6.732497 4.524908 5.671658 4.794238 6.185981 6.703232 3.578998 4.187530 5.382641 5.987550 2.667650 4.224027 3.124389 7.932269 4.214093 6.305483 5.351595 6.317325 1.105942 5.474464 8.428843 6.411986 6.945645 6.327935 7.782930 6.972210 4.908105 8.726044 7.886797 8.388578 3.695814 7.264781 2.813021 1.808728 0.000000 2.078313 4.010969 4.889519 7.012509 7.843807 5.511435 6.607409 6.003863 7.492726 8.051181 4.235005 4.387040 5.691207 6.644742 3.340202 5.434574 4.117192 8.990383 3.804939 6.315894 4.710180 5.933143 1.101605 4.095320 7.670548 7.850606 8.099064 7.812324 9.149301 7.618458 6.176310 9.882525 8.965487 9.263264 3.008284 7.358230 3.228456 1.809252 1.811784 0.000000 3.944184 6.345910 2.133390 4.847369 8.433508 6.375499 7.050936 7.316548 8.724277 9.214990 4.996921 4.220299 5.196549 6.544006 4.852043 7.170664 6.030885 9.315136 2.856723 5.125677 2.778980 4.128778 4.402037 1.107272 4.721050 9.468985 8.890865 9.405520 10.224739 7.326222 8.090969 10.323451 9.460527 9.086494 2.312835 6.122151 5.593369 4.283696 5.499894 4.161467 0.000000 5.270063 7.808867 2.048421 4.732401 9.665850 7.730892 8.262945 8.778846 10.187768 10.519693 6.340054 5.368517 6.134088 7.559803 6.276625 8.690719 7.523122 10.412380 3.939171 5.726209 3.332603 4.468396 5.283531 1.100255 4.448794 10.941807 10.437389 10.605153 11.545410 8.211218 9.640466 11.471967 10.401373 10.167405 3.626561 6.603887 7.000323 4.972773 6.368269 4.850790 1.807071 0.000000 3.704091 6.313233 2.130751 4.792367 8.476683 6.401340 7.074441 7.381622 8.835263 9.181717 4.971415 4.189588 5.174886 6.538261 4.777932 7.228097 6.024841 9.338900 2.839978 5.101353 2.766027 4.105349 3.508617 1.107832 5.041621 9.509414 9.216123 9.157813 10.249000 7.311308 8.173283 10.378192 9.293067 9.262260 2.341066 6.100271 5.525864 3.196350 4.581286 3.126950 1.806772 1.806145 0.000000 7.414653 9.716130 3.440821 2.132429 8.143206 7.365524 7.031630 8.700862 9.619034 9.474310 6.597904 5.217817 4.782275 5.848353 7.482581 9.324728 8.778155 8.264469 4.612965 3.619508 3.433369 2.766099 7.809181 4.712108 1.107611 10.661295 9.584567 9.847330 10.221148 5.895133 10.372466 9.278216 8.291884 7.570463 5.347736 3.739916 9.318908 7.106906 8.765818 8.074782 4.907126 4.959898 5.556845 0.000000 8.299197 10.777253 3.836940 2.056975 9.168824 8.448267 8.054252 9.846291 10.793403 10.501352 7.628102 6.171907 5.674922 6.763397 8.497279 10.478570 9.865933 9.175923 5.479654 4.327358 4.115325 3.340664 8.392791 5.159270 1.100861 11.812271 10.890944 10.724898 11.271717 6.698133 11.558469 10.218445 8.997073 8.550198 6.221020 4.285287 10.320562 7.559631 9.333377 8.570142 5.689534 5.176142 5.883670 1.806869 0.000000 6.909911 9.438185 2.249505 2.137616 8.874645 7.698970 7.614144 9.025064 10.142152 10.087947 6.663408 5.265963 5.187850 6.488194 7.304210 9.451594 8.672113 9.170591 4.268273 4.101806 2.916951 2.796128 7.077535 3.437706 1.101829 11.109311 10.252786 10.313179 10.956736 6.717492 10.512214 10.240606 9.099441 8.642624 4.798305 4.509915 8.888650 6.377150 8.097673 7.133410 3.925505 3.442887 4.281643 1.810086 1.812557 0.000000 0.3084834 0.1655489 0.1114505 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= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 15918 LenP2D= 49611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1128.54373779543 -1128.63795918026 -0.094221384834 -1128.81682628625 -0.178867105990 -1128.39872934189 0.418096944360 -1128.83733468600 -0.438605344105 -1128.88187091801 -0.044536232009 -1128.88229422664 -0.000423308639 -1128.88231665350 -0.000022426857 -1128.88232026448 -0.000003610977 -1128.88245300330 -0.000132738822 -1128.88245350237 -0.000000499068 -1128.88245345433 0.000000048043 -1128.88245387740 -0.000000423079 -1128.88245389737 -0.000000019962 -1128.88245389877 -0.000000001402 -1128.88245389897 -0.000000000206 -1128.88245389902 -0.000000000049 -1128.88245389899 0.000000000035 -1128.88245390 18 1.124470863320e+03 -7.077110292183e+03 2.602511924786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31185011e-01 4.18769150e-01 -5.23914269e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005221684 0.011948653 0.009314157 -0.006774614 0.032661274 -0.003320622 -0.002217171 0.007665291 0.001880976 -0.005575848 -0.005838161 -0.000613956 0.007483563 -0.007625988 -0.017202173 0.005090936 -0.009652197 -0.001260718 0.019160781 0.000069896 0.009472625 0.004961353 -0.004932956 -0.001867100 0.010113261 -0.004187009 0.005528828 0.001578353 -0.003210787 0.009281668 -0.005829818 0.003519418 -0.001188923 0.000116439 0.010943099 0.001252604 0.001537909 -0.012718855 -0.002515169 -0.011427679 -0.002551594 -0.002895620 0.012374206 -0.007463884 0.007932348 -0.006079513 0.003105973 -0.000368423 0.003559886 -0.011217323 0.002223705 -0.002947909 0.003906148 0.015141580 0.007566078 0.010119319 0.000257557 0.014067745 0.004407448 0.000658874 -0.007257751 -0.017120975 -0.002249426 0.010626154 -0.001787811 -0.002544108 -0.008735878 0.004085045 0.001910849 -0.011019660 -0.003968105 -0.002817789 -0.011713586 -0.011976762 -0.002324765 -0.002306882 0.000533224 -0.000960857 -0.000342605 -0.003450858 -0.003975481 -0.001879828 0.000606595 -0.001104435 -0.004345737 0.001653794 -0.000202716 0.000073409 -0.003796230 -0.000322667 0.004263570 0.001324718 0.000023006 0.001806900 0.001698476 -0.000028504 -0.001816863 0.000780378 -0.006597390 0.001298258 -0.000494430 -0.001262104 -0.000736582 -0.003327830 -0.000129629 -0.001992647 -0.003076836 0.000265433 0.008178440 -0.007510096 0.002385547 -0.002978692 -0.003751331 -0.004580595 0.005085376 0.002429436 -0.007321498 -0.004693953 0.003449986 -0.008553150 0.004333395 0.003570250 0.006273017 -0.001026855 0.008418983 0.002461800 0.003227880 0.008613054 -0.002701051 -0.005756407 0.002018188 0.002358485 -0.008119979 0.000378478 0.000627190 -0.005705751 0.001752892 -0.000341377 0.032661274 0.006762297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1128.90024224098 -1128.90075833054 -0.000516089554 -1128.90075221601 0.000006114531 -1128.90076041138 -0.000008195372 -1128.90085813105 -0.000097719666 -1128.90085823688 -0.000000105836 -1128.90085856171 -0.000000324828 -1128.90085883671 -0.000000275003 -1128.90085888265 -0.000000045941 -1128.90085888368 -0.000000001022 -1128.90085888371 -0.000000000034 -1128.90085888368 0.000000000028 -1128.90085888376 -0.000000000073 -1128.90085888 13 1.123456896925e+03 -7.027144504486e+03 2.578081715139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794687 -18.789384 -18.784338 -18.768521 -14.016245 -9.961635 -9.954043 -9.952432 -9.950448 -9.950365 -9.948716 -9.937296 -9.935164 -9.926543 -9.925581 -9.920909 -9.915331 -9.911165 -9.906329 -9.904863 -9.904391 -9.899229 -9.891295 -9.888822 -9.882310 -0.977516 -0.965750 -0.947498 -0.938335 -0.868839 -0.790175 -0.767704 -0.729006 -0.712966 -0.693459 -0.679765 -0.666167 -0.652104 -0.639431 -0.631897 -0.613731 -0.597206 -0.575563 -0.558225 -0.552111 -0.535546 -0.508063 -0.486856 -0.478529 -0.471344 -0.464900 -0.449509 -0.434941 -0.431256 -0.423145 -0.420840 -0.413673 -0.410611 -0.401751 -0.395712 -0.390456 -0.388103 -0.385538 -0.381531 -0.374206 -0.371913 -0.367815 -0.357854 -0.350607 -0.346879 -0.343348 -0.335512 -0.334356 -0.318298 -0.315223 -0.311465 -0.307477 -0.295065 -0.292308 -0.288864 -0.274430 -0.270691 -0.261741 -0.238901 -0.234235 -0.217540 -0.204455 -0.188076 -0.179090 -0.147682 -0.055763 -0.046980 -0.009755 0.003269 0.020945 0.036881 0.051471 0.067035 0.071275 0.079380 0.080826 0.084072 0.092241 0.101200 0.107789 0.112275 0.119431 0.123186 0.127296 0.136529 0.139462 0.145576 0.146910 0.151995 0.154999 0.163329 0.166566 0.168350 0.172285 0.174139 0.177080 0.179724 0.181714 0.187983 0.195301 0.196444 0.200425 0.206770 0.207080 0.215363 0.220027 0.225470 0.233803 0.237925 0.242238 0.245767 0.251283 0.260708 0.262820 0.269288 0.270482 0.278616 0.282561 0.287355 0.289970 0.297618 0.303649 0.305860 0.313875 0.316485 0.321297 0.324204 0.329778 0.337218 0.339777 0.342113 0.348162 0.354355 0.360062 0.366788 0.373259 0.379150 0.385936 0.390215 0.395686 0.401197 0.409531 0.413360 0.418756 0.419337 0.430107 0.437607 0.441442 0.443907 0.446365 0.450665 0.454704 0.467103 0.478572 0.480308 0.496592 0.506795 0.518849 0.527927 0.531947 0.544477 0.550586 0.570047 0.578948 0.587715 0.590130 0.599173 0.607392 0.614250 0.621708 0.641788 0.655984 0.659953 0.672668 0.701762 0.706374 0.710212 0.721440 0.739640 0.746787 0.750117 0.785516 0.790084 0.798924 0.823268 0.838117 0.844245 0.850405 0.863067 0.874419 0.886698 0.895087 0.901429 0.908614 0.916847 0.922249 0.950977 0.968048 0.982690 0.984232 0.990994 1.001691 1.015968 1.027270 1.036230 1.050498 1.058760 1.064405 1.070533 1.076655 1.081639 1.091286 1.099243 1.103269 1.112452 1.116050 1.121794 1.140758 1.150350 1.163145 1.175600 1.182982 1.198513 1.211181 1.217351 1.224011 1.231492 1.245282 1.251788 1.277233 1.296592 1.313561 1.376788 1.383187 1.407503 1.429601 1.486583 1.582824 1.726781 1.752676 1.776378 1.814960 22.272200 22.462481 22.513437 22.520789 22.528440 22.535256 22.547691 22.571114 22.612609 22.629177 22.641627 22.663007 22.675254 22.728943 22.743824 22.752010 22.781256 22.808159 22.821039 22.838454 31.568552 41.530447 41.543057 41.568388 41.576491 29.118193 29.116491 29.116799 29.117331 22.047056 15.954397 15.955285 15.954178 15.955540 15.958414 15.958261 15.954320 15.958413 15.958561 15.957459 15.953336 15.953883 15.952722 15.953040 15.955756 15.952900 15.952935 15.951950 15.952590 15.952277 2.435601 2.498663 2.665503 2.580919 1.773864 1.553557 1.549752 1.560531 1.636780 1.627831 1.689198 1.638245 1.677790 1.602373 1.623602 1.607975 1.704569 1.572160 1.595553 1.686598 1.483206 1.684486 1.562148 1.582556 1.411544 1.597973 1.444330 1.427231 1.553440 1.377824 1.299238 1.344285 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13236 0.85942 0.93833 0.92836 1.20093 1.18227 1.03350 0.39211 0.39514 0.28265 1.13231 0.85943 0.94900 0.89994 1.14618 1.00223 1.30504 0.33825 0.26280 0.52935 1.13232 0.85938 0.94248 0.90556 1.11871 0.99917 1.31376 0.34229 0.18251 0.48159 1.13232 0.85942 0.94186 0.90703 1.00844 1.26853 1.15156 0.19714 0.43506 0.38444 1.15912 0.83113 0.81071 0.72403 0.94009 0.92940 1.21515 0.07592 0.05503 0.42372 1.17425 0.81374 0.73842 0.53160 0.90913 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0.09426 0.21479 1.17425 0.81386 0.73920 0.59257 0.89768 0.95733 0.79966 0.04871 0.21446 0.28934 1.17430 0.81393 0.74402 0.59186 0.90829 0.93610 0.79513 0.19773 0.23715 0.26664 1.17439 0.81387 0.76395 0.34614 0.82330 0.87863 0.84476 0.03063 -0.09451 0.21753 1.17440 0.81389 0.76256 0.36859 0.82026 0.89178 0.83022 -0.04740 0.00264 0.20231 1.17439 0.81429 0.74608 0.69513 0.95318 0.97118 0.69690 0.20013 0.21251 0.07104 1.17435 0.81429 0.74821 0.68711 0.97763 0.69247 0.96329 0.22710 0.06154 0.19062 1.17437 0.81432 0.74805 0.68883 0.81667 0.98708 0.82303 0.13417 0.20274 0.13297 0.51292 0.26461 0.50907 0.25451 0.51223 0.26716 0.51662 0.26931 0.51815 0.23116 0.51204 0.22807 0.51335 0.26525 0.50943 0.27006 0.51170 0.24791 0.51099 0.17193 0.51316 0.22061 0.47099 0.15452 0.51077 0.23112 0.51231 0.25217 0.51382 0.25869 0.51152 0.26168 0.51345 0.24693 0.51213 0.26689 0.51285 0.27742 0.51456 0.25894 0.50893 0.23227 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 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.345061 -0.424523 -0.277766 -0.285803 -0.164313 -0.018003 0.256467 0.480816 -0.558032 -0.421356 0.257124 0.154035 0.602356 -0.767569 -0.109304 -0.642334 0.167450 -0.648103 -0.527055 -0.665161 0.201311 0.180742 -0.534834 -0.536623 -0.522235 0.222470 0.236429 0.220610 0.214068 0.250692 0.259888 0.221401 0.220504 0.240388 0.317082 0.266233 0.374494 0.258105 0.235520 0.227493 0.226797 0.239614 0.220974 0.209722 0.226495 0.258799 0.00000 4.09477980e-01 5.55784524e-02 -1.58725934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0408 0.1413 -0.4034 1.1252 -130.9784 -131.1564 -148.0183 -23.2833 -8.4849 -6.6037 5.7393 5.5613 -11.3006 -23.2833 -8.4849 -6.6037 32.4567 9.2524 30.0415 -20.8057 -12.3311 53.5229 3.9712 23.5300 -7.4396 16.9465 -7079.7115 -3874.9458 -387.6479 -190.0147 -179.7793 -259.7629 -33.5018 13.6586 0.6319 -1896.1659 -1400.1531 -745.3814 -45.4756 -34.4160 6.0090 0 -1128.9008589 3.72E-9 9.359E-5 4.267022,4.1347221,-8.4017441,-17.310546,-6.3083193,-4.9096995 C01 [X(C20H21N1O4)] 0.409478 0.0555785 -0.1587259 @ -0.000140360 0.000137595 0.000161717 -0.000011556 -0.000117892 -0.000014915 -0.000048031 0.000074644 -0.000038033 0.000115708 0.000121965 0.000139783 0.000083463 -0.000064862 0.000142505 0.000215810 0.000179442 0.000064352 -0.000148697 -0.000147179 -0.000058031 -0.000229846 -0.000216683 -0.000056226 -0.000052210 -0.000016602 -0.000042630 0.000000399 0.000017333 -0.000029484 -0.000101524 0.000102199 -0.000046270 -0.000046761 0.000025460 0.000029279 -0.000237353 -0.000083897 -0.000040650 0.000128373 0.000037177 0.000016216 0.000152023 -0.000261247 0.000002108 0.000117405 0.000176854 -0.000008354 -0.000013377 0.000114574 0.000005093 0.000049402 0.000069734 -0.000080796 0.000149031 0.000035005 -0.000023491 0.000340430 -0.000006931 -0.000015241 0.000085641 -0.000136925 0.000009313 -0.000502994 0.000039015 0.000050869 0.000030218 0.000000594 -0.000196948 0.000067635 -0.000075274 0.000005877 0.000132430 -0.000002510 -0.000149061 0.000024477 -0.000013752 0.000030952 0.000019200 0.000016526 0.000014440 0.000001310 0.000006242 0.000010588 -0.000009148 -0.000018239 0.000002272 -0.000026644 0.000035403 -0.000000427 -0.000025360 -0.000030929 0.000010732 0.000006291 -0.000000472 0.000000670 -0.000011891 0.000002560 -0.000001083 0.000024649 0.000001604 0.000006419 -0.000020951 0.000015604 0.000006561 -0.000039381 0.000006901 -0.000003748 -0.000003693 -0.000005595 0.000012956 -0.000004251 0.000005839 0.000019258 -0.000016601 -0.000000227 0.000037769 -0.000008455 0.000000677 0.000014358 -0.000022685 0.000001303 0.000005233 -0.000006024 0.000006839 -0.000007974 -0.000022108 0.000004007 0.000003951 0.000001896 -0.000012725 0.000016765 0.000010696 -0.000019393 -0.000020559 -0.000006587 -0.000003762 0.000013884 318.2182999999998 AuxInfo=1/0/N:18,25,24,23,9,10,14,16,20,19,8,13,12,7,17,22,21,6,11,15,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOONC3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s6;s11;s12;s7s13;s1s11;s8;s2s15s16;s5;s12;s13;s3s19;s4s20s21;s1;s3;s4;s9;s9;s10;s10;s14;s16;s18;s18;s18;s19;s20;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000185125 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:18,25,24,23,9,10,14,16,20,19,8,13,12,7,17,22,21,6,11,15,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOONC3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s6;s11;s12;s7s13;s1s11;s8;s2s15s16;s5;s12;s13;s3s19;s4s20s21;s1;s3;s4;s9;s9;s10;s10;s14;s16;s18;s18;s18;s19;s20;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16253.inp" -scrdir="/scratch/" chk=000185125-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 000185125 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000494 0.000099 0.014288 0.003518 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.547418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2196.7050063467 292 684 292 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 318.2182999999998 AuxInfo=1/0/N:18,25,24,23,9,10,14,16,20,19,8,13,12,7,17,22,21,6,11,15,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOONC3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s6;s11;s12;s7s13;s1s11;s8;s2s15s16;s5;s12;s13;s3s19;s4s20s21;s1;s3;s4;s9;s9;s10;s10;s14;s16;s18;s18;s18;s19;s20;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675001 0.000000 4.794713 7.407457 0.000000 6.625249 9.044812 2.849487 0.000000 6.266814 6.476406 7.945997 7.318051 0.000000 3.809962 4.228410 6.291760 6.530837 2.477392 0.000000 5.052535 5.693768 6.566291 6.152331 1.407315 1.467015 0.000000 4.243521 3.701742 7.515609 7.948720 2.865406 1.435826 2.511920 0.000000 5.762042 4.958217 8.810480 8.913250 2.463025 2.544350 2.900685 1.519039 0.000000 6.488830 6.124939 8.942395 8.594551 1.476884 2.861379 2.476408 2.512883 1.535834 0.000000 2.543372 3.756071 5.032395 5.737494 3.799382 1.450216 2.524064 2.503712 3.882494 4.291779 0.000000 3.075607 4.983634 3.790121 4.275370 4.316543 2.520129 2.909577 3.832851 5.055779 5.177026 1.464177 0.000000 4.499411 6.233351 4.263597 3.728757 3.768047 2.867592 2.472828 4.301221 5.194479 4.931543 2.492229 1.440036 0.000000 5.293083 6.508344 5.697258 4.873859 2.449360 2.470851 1.396948 3.777655 4.295037 3.748066 2.870866 2.501855 1.435485 0.000000 1.438057 2.431047 5.396587 6.687500 4.922281 2.448658 3.799878 2.814826 4.333637 5.082344 1.432266 2.557185 3.833498 4.297432 0.000000 3.700903 2.428516 7.721114 8.615900 4.263844 2.467855 3.800362 1.399711 2.530037 3.764355 2.890096 4.348942 5.171762 4.938224 2.451566 0.000000 2.376947 1.398991 6.770691 8.055995 5.113259 2.829788 4.295738 2.426396 3.823607 4.886814 2.486455 3.842585 4.976856 5.139716 1.409688 1.412482 0.000000 7.518792 7.919464 8.551557 7.430177 1.465304 3.820122 2.478657 4.330131 3.783203 2.516107 5.001019 5.205310 4.295297 2.860481 6.240577 5.727694 6.546200 0.000000 2.894081 5.312634 2.482523 3.768440 5.741437 3.848723 4.335522 5.038482 6.363061 6.589626 2.550288 1.431515 2.465013 3.789449 3.058723 5.283540 4.452369 6.582880 0.000000 5.418713 7.451489 3.698547 2.393255 4.929347 4.295638 3.768451 5.727658 6.577512 6.204913 3.798155 2.470545 1.429196 2.483279 5.023493 6.571037 6.269546 5.142548 2.808942 0.000000 4.191792 6.693680 1.410491 2.511824 6.543447 4.990911 5.170487 6.282810 7.512935 7.568697 3.832462 2.476102 2.855047 4.289459 4.458302 6.644024 5.853015 7.146169 1.401338 2.441374 0.000000 5.325826 7.672230 2.420260 1.406735 6.201106 5.180922 4.944199 6.584674 7.613408 7.405549 4.336127 2.872742 2.475351 3.775464 5.297901 7.214372 6.656600 6.518266 2.458163 1.396289 1.440008 0.000000 1.487288 3.482512 4.887573 6.669110 6.771277 4.467755 5.564028 4.980280 6.453636 6.961181 3.256170 3.566235 4.852456 5.682041 2.432758 4.519632 3.294456 7.929251 3.301276 5.639070 4.392207 5.477585 0.000000 4.273453 6.853246 1.463301 4.311510 8.603494 6.633693 7.198884 7.680671 9.089196 9.430546 5.240030 4.296507 5.146539 6.556371 5.206912 7.618412 6.481589 9.396253 2.865295 4.893407 2.452622 3.754511 4.374746 0.000000 7.279746 9.730252 2.927887 1.478344 8.394251 7.510122 7.220388 8.884784 9.880771 9.689870 6.639670 5.198540 4.822236 5.994753 7.472814 9.467110 8.831926 8.534630 4.461442 3.570644 3.120201 2.469133 7.469172 4.283680 0.000000 6.215918 4.971897 9.667334 9.903829 3.422005 3.430029 3.921873 2.169407 1.105082 2.178306 4.653135 5.935139 6.181760 5.317440 4.844673 2.668164 4.059499 4.642245 7.192361 7.583289 8.405232 8.585188 6.837458 9.844171 10.890763 0.000000 6.222960 5.403542 9.053359 9.114688 2.750514 3.033268 3.260722 2.158521 1.108571 2.161116 4.318591 5.397868 5.480072 4.573396 4.806923 3.050947 4.307384 3.933905 6.666381 6.805697 7.769413 7.838974 7.099053 9.352254 9.966217 1.784634 0.000000 6.471881 6.124685 9.062072 8.747301 2.147201 3.145626 2.876258 2.835166 2.181503 1.114677 4.440246 5.335899 5.140856 4.036581 5.139520 3.924158 4.949883 3.002283 6.720674 6.400383 7.707873 7.570454 6.714852 9.522429 9.942728 2.478590 3.084613 0.000000 7.560094 7.052073 9.926076 9.417213 2.104435 3.907682 3.377452 3.469814 2.179690 1.104686 5.352192 6.189845 5.828606 4.544095 6.141165 4.645722 5.864084 2.607691 7.609672 7.027125 8.539268 8.285074 8.060952 10.460368 10.495145 2.550934 2.451338 1.792137 0.000000 6.356433 7.585250 6.252183 4.917677 2.710551 3.474400 2.171113 4.677676 4.942958 4.123162 3.962308 3.470301 2.168926 1.093136 5.387915 5.920332 6.209027 2.515758 4.633222 2.673060 4.881822 4.067463 6.672865 7.266729 6.064974 5.960868 5.159032 4.414063 4.725322 0.000000 4.544153 2.647463 8.761733 9.706460 4.918278 3.468866 4.691653 2.181737 2.761577 4.145236 3.983691 5.441313 6.240767 5.916715 3.434764 1.094231 2.167614 6.358766 6.346744 7.647344 7.716676 8.304694 5.332161 8.585230 10.540366 2.479453 3.198671 4.294531 4.855865 6.851727 0.000000 8.362699 8.486231 9.630092 8.509890 2.103076 4.580427 3.386204 4.802460 3.917892 2.595215 5.876824 6.219691 5.375444 3.941906 7.024663 6.170853 7.154152 1.102816 7.615236 6.235360 8.223789 7.610748 8.804681 10.445376 9.590059 4.616149 3.970903 3.133121 2.207042 3.600826 6.644160 0.000000 7.703740 8.293731 8.505281 7.216057 2.159250 4.212204 2.857201 4.858222 4.465018 3.077704 5.251306 5.316284 4.307815 2.942307 6.513170 6.219947 6.928733 1.113335 6.651500 5.017171 7.116167 6.396521 7.911328 9.412013 8.435466 5.248591 4.816021 3.181505 3.262197 2.421831 6.901796 1.796159 0.000000 7.738309 8.344775 8.254349 6.943758 2.122080 4.167395 2.763855 4.849295 4.433458 3.394685 5.196688 5.174180 4.113465 2.765200 6.519920 6.236228 6.954009 1.105609 6.465075 4.760360 6.877308 6.130097 8.245847 9.190574 7.939713 5.391856 4.372681 4.014635 3.482877 2.205755 6.929663 1.785218 1.793959 0.000000 2.119555 4.668870 2.748766 4.669730 6.358982 4.189332 4.972898 5.158684 6.592455 7.031935 2.761387 2.168305 3.444507 4.661356 2.720110 5.108923 4.052517 7.348755 1.091142 3.899329 2.166318 3.451421 2.681570 2.532830 5.189392 7.317555 6.903458 7.142395 8.079690 5.587221 6.106647 8.335600 7.473859 7.299572 0.000000 6.473780 8.405157 4.555692 2.564901 5.043892 4.933017 4.107431 6.342073 6.994751 6.416803 4.681693 3.467324 2.192857 2.715413 5.986642 7.325040 7.167697 4.937936 3.903651 1.094966 3.424708 2.136735 6.657959 5.850026 3.746654 8.024507 7.184027 6.629359 7.119423 2.441526 8.375567 5.999821 4.718486 4.435107 4.993907 0.000000 2.087028 0.998260 6.789924 8.666843 7.000007 4.613335 6.059643 4.362879 5.731520 6.812026 3.831490 4.843635 6.200726 6.690213 2.404048 3.229780 1.936792 8.407151 4.903471 7.296626 6.230636 7.337637 2.901121 6.096737 9.276497 5.852811 6.161266 6.798868 7.790299 7.780959 3.604819 9.064890 8.728046 8.760858 4.112653 8.309996 0.000000 2.138168 4.357376 4.275158 5.773936 6.421019 4.304391 5.160776 5.086579 6.507933 6.784226 3.080817 3.023225 4.144161 5.056942 2.760187 4.925527 3.871203 7.438578 2.751751 4.795254 3.682196 4.631696 1.104751 4.043774 6.689682 7.007270 7.175121 6.507465 7.887233 5.967856 5.847439 8.378743 7.310273 7.714604 2.454989 5.776932 3.880960 0.000000 2.140182 3.192490 5.939572 7.529508 6.732498 4.524908 5.671659 4.794238 6.185981 6.703232 3.578999 4.187530 5.382642 5.987551 2.667650 4.224027 3.124389 7.932270 4.214094 6.305483 5.351595 6.317326 1.105942 5.474465 8.428844 6.411986 6.945645 6.327935 7.782931 6.972210 4.908105 8.726044 7.886797 8.388579 3.695815 7.264781 2.813021 1.808727 0.000000 2.078313 4.010968 4.889519 7.012509 7.843807 5.511435 6.607409 6.003863 7.492726 8.051181 4.235005 4.387040 5.691207 6.644742 3.340202 5.434575 4.117192 8.990383 3.804939 6.315894 4.710180 5.933143 1.101605 4.095320 7.670548 7.850606 8.099064 7.812324 9.149301 7.618458 6.176309 9.882524 8.965486 9.263264 3.008285 7.358230 3.228456 1.809251 1.811784 0.000000 3.944183 6.345910 2.133391 4.847369 8.433509 6.375500 7.050937 7.316549 8.724277 9.214991 4.996921 4.220300 5.196550 6.544007 4.852043 7.170665 6.030885 9.315136 2.856723 5.125678 2.778981 4.128779 4.402037 1.107273 4.721050 9.468985 8.890865 9.405520 10.224740 7.326223 8.090969 10.323451 9.460527 9.086495 2.312835 6.122151 5.593369 4.283697 5.499894 4.161467 0.000000 5.270063 7.808866 2.048422 4.732401 9.665850 7.730892 8.262945 8.778846 10.187768 10.519693 6.340054 5.368517 6.134088 7.559803 6.276625 8.690719 7.523122 10.412380 3.939170 5.726210 3.332603 4.468396 5.283531 1.100255 4.448795 10.941807 10.437389 10.605152 11.545411 8.211218 9.640466 11.471967 10.401373 10.167406 3.626560 6.603887 7.000323 4.972773 6.368269 4.850789 1.807071 0.000000 3.704090 6.313232 2.130752 4.792367 8.476684 6.401340 7.074442 7.381623 8.835263 9.181717 4.971415 4.189588 5.174886 6.538261 4.777933 7.228097 6.024841 9.338900 2.839977 5.101354 2.766028 4.105349 3.508616 1.107833 5.041621 9.509414 9.216123 9.157813 10.249000 7.311308 8.173283 10.378192 9.293067 9.262260 2.341066 6.100271 5.525864 3.196350 4.581286 3.126950 1.806773 1.806145 0.000000 7.414652 9.716129 3.440821 2.132429 8.143207 7.365524 7.031630 8.700862 9.619034 9.474310 6.597904 5.217817 4.782275 5.848352 7.482581 9.324729 8.778156 8.264469 4.612965 3.619508 3.433369 2.766099 7.809181 4.712107 1.107611 10.661295 9.584566 9.847329 10.221148 5.895133 10.372466 9.278215 8.291884 7.570464 5.347736 3.739915 9.318908 7.106906 8.765819 8.074782 4.907127 4.959898 5.556845 0.000000 8.299198 10.777253 3.836941 2.056976 9.168825 8.448268 8.054253 9.846292 10.793403 10.501352 7.628103 6.171908 5.674922 6.763397 8.497280 10.478571 9.865934 9.175924 5.479655 4.327359 4.115326 3.340664 8.392791 5.159270 1.100862 11.812272 10.890945 10.724898 11.271718 6.698134 11.558470 10.218445 8.997073 8.550199 6.221021 4.285287 10.320563 7.559632 9.333378 8.570143 5.689536 5.176143 5.883671 1.806870 0.000000 6.909910 9.438184 2.249504 2.137615 8.874645 7.698970 7.614144 9.025063 10.142151 10.087947 6.663408 5.265963 5.187849 6.488194 7.304210 9.451594 8.672113 9.170591 4.268273 4.101806 2.916951 2.796127 7.077535 3.437706 1.101829 11.109311 10.252786 10.313178 10.956736 6.717492 10.512213 10.240605 9.099440 8.642624 4.798304 4.509915 8.888649 6.377150 8.097673 7.133409 3.925505 3.442887 4.281643 1.810086 1.812558 0.000000 C20H21NO4 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 0 318.2182999999998 AuxInfo=1/0/N:18,25,24,23,9,10,14,16,20,19,8,13,12,7,17,22,21,6,11,15,5,2,4,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:46OOOONC3C3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s6;s11;s12;s7s13;s1s11;s8;s2s15s16;s5;s12;s13;s3s19;s4s20s21;s1;s3;s4;s9;s9;s10;s10;s14;s16;s18;s18;s18;s19;s20;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3084834 0.1655489 0.1114504 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= 18528 NPrTT= 94983 LenC2= 15918 LenP2D= 49611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1128.58389148383 -1128.69820772872 -0.114316244885 -1128.84299598845 -0.144788259730 -1128.86989805513 -0.026902066681 -1128.89817393698 -0.028275881851 -1128.90071505351 -0.002541116524 -1128.90081011736 -0.000095063856 -1128.90083804795 -0.000027930590 -1128.90084250361 -0.000004455660 -1128.90086278160 -0.000020277991 -1128.90086316940 -0.000000387799 -1128.90086326328 -0.000000093878 -1128.90086353385 -0.000000270566 -1128.90086355583 -0.000000021981 -1128.90086355690 -0.000000001070 -1128.90086355686 0.000000000031 -1128.90086355702 -0.000000000151 -1128.90086355690 0.000000000121 -1128.90086356 18 1.123456906703e+03 -7.027144472393e+03 2.578081695787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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=927590343. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 1.25D+03 2.39D+01. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.66D+02 2.93D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.51D+00 8.66D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 7.61D-04 1.88D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 95 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 8.86D-08 1.92D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 13 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.12D-11 3.17D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 5.83D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 662 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.811 -1.500 291.980 5.234 -5.672 127.884 787.907 -30.522 587.080 30.395 -29.338 213.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5995.800S 2017-10-11T03:17:43.000+02:00 -18.79469 -18.78938 -18.78434 -18.76852 -14.01624 -9.96164 -9.95405 -9.95243 -9.95045 -9.95037 -9.94872 -9.93730 -9.93516 -9.92654 -9.92558 -9.92091 -9.91533 -9.91117 -9.90633 -9.90486 -9.90439 -9.89923 -9.89130 -9.88882 -9.88231 -0.97752 -0.96575 -0.94750 -0.93834 -0.86884 -0.79017 -0.76770 -0.72901 -0.71297 -0.69346 -0.67977 -0.66617 -0.65210 -0.63943 -0.63190 -0.61373 -0.59721 -0.57556 -0.55823 -0.55211 -0.53555 -0.50806 -0.48686 -0.47853 -0.47134 -0.46490 -0.44951 -0.43494 -0.43126 -0.42315 -0.42084 -0.41367 -0.41061 -0.40175 -0.39571 -0.39046 -0.38810 -0.38554 -0.38153 -0.37421 -0.37191 -0.36782 -0.35785 -0.35061 -0.34688 -0.34335 -0.33551 -0.33436 -0.31830 -0.31522 -0.31147 -0.30748 -0.29507 -0.29231 -0.28886 -0.27443 -0.27069 -0.26174 -0.23890 -0.23424 -0.21754 -0.20446 -0.18808 -0.17909 -0.14768 -0.05576 -0.04698 -0.00976 0.00327 0.02095 0.03688 0.05147 0.06704 0.07128 0.07938 0.08083 0.08407 0.09224 0.10120 0.10779 0.11228 0.11943 0.12319 0.12730 0.13653 0.13946 0.14558 0.14691 0.15200 0.15500 0.16333 0.16657 0.16835 0.17229 0.17414 0.17708 0.17973 0.18172 0.18799 0.19530 0.19644 0.20042 0.20677 0.20708 0.21536 0.22003 0.22547 0.23380 0.23792 0.24224 0.24577 0.25128 0.26071 0.26281 0.26929 0.27048 0.27861 0.28256 0.28736 0.28997 0.29762 0.30365 0.30586 0.31387 0.31649 0.32130 0.32420 0.32977 0.33721 0.33978 0.34211 0.34816 0.35435 0.36006 0.36679 0.37326 0.37914 0.38593 0.39021 0.39568 0.40119 0.40953 0.41336 0.41876 0.41933 0.43010 0.43760 0.44144 0.44391 0.44636 0.45066 0.45470 0.46711 0.47857 0.48030 0.49659 0.50680 0.51885 0.52793 0.53195 0.54447 0.55059 0.57005 0.57895 0.58771 0.59013 0.59917 0.60739 0.61425 0.62172 0.64179 0.65598 0.65995 0.67267 0.70176 0.70638 0.71021 0.72144 0.73964 0.74679 0.75012 0.78552 0.79008 0.79893 0.82327 0.83812 0.84425 0.85041 0.86307 0.87443 0.88670 0.89509 0.90143 0.90862 0.91685 0.92224 0.95098 0.96805 0.98269 0.98423 0.99099 1.00169 1.01597 1.02726 1.03623 1.05050 1.05876 1.06441 1.07054 1.07666 1.08164 1.09128 1.09924 1.10327 1.11245 1.11605 1.12180 1.14076 1.15035 1.16315 1.17559 1.18298 1.19852 1.21117 1.21735 1.22401 1.23149 1.24529 1.25179 1.27723 1.29660 1.31357 1.37679 1.38318 1.40751 1.42961 1.48659 1.58282 1.72678 1.75267 1.77638 1.81496 22.27220 22.46248 22.51343 22.52079 22.52844 22.53526 22.54769 22.57112 22.61261 22.62918 22.64163 22.66301 22.67525 22.72894 22.74382 22.75201 22.78126 22.80816 22.82104 22.83845 31.56856 41.53045 41.54306 41.56839 41.57649 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 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.345069 -0.424526 -0.277757 -0.285801 -0.164237 -0.017977 0.256476 0.480712 -0.558023 -0.421382 0.257256 0.153900 0.602421 -0.767552 -0.109371 -0.642362 0.167485 -0.648092 -0.527002 -0.665169 0.201269 0.180714 -0.534815 -0.536619 -0.522243 0.222473 0.236427 0.220609 0.214072 0.250687 0.259891 0.221393 0.220495 0.240387 0.317086 0.266238 0.374494 0.258101 0.235517 0.227490 0.226797 0.239609 0.220974 0.209727 0.226499 0.258799 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 O O O O N C C C C C C C C C C C C C C C C C C C C -0.345069 -0.050032 -0.277757 -0.285801 -0.164237 -0.017977 0.256476 0.480712 -0.099122 0.013298 0.257256 0.153900 0.602421 -0.516865 -0.109371 -0.382471 0.167485 0.034182 -0.209916 -0.398931 0.201269 0.180714 0.186293 0.150762 0.172781 0.00000 -4.09115784e-01 6.75501766e-02 1.54926322e-01 3.94811260e+02 -1.49977713e+00 2.91979752e+02 5.23399099e+00 -5.67234812e+00 1.27884239e+02 -4.0998 -0.0007 0.0002 0.0003 5.5213 7.0180 39.0099 44.7718 58.1867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0080 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