Gaussian 09 GINC-KIMIK2023 CBGUSER 000044727 EM64L-G09RevD.01 11-May-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 284.2267999999998 0 1 AuxInfo=1/0/N:23,16,17,22,20,21,19,18,14,15,13,12,7,5,10,9,8,6,11,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5s6;s4;s6s8;s4;s1s3s4;s8;s9;s10;s10;s2;s2;s12;s13s18;s14;s15;s20s21;s3;s5;s5;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10120.inp" -scrdir="/scratch/" chk=000044727.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000044727 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 16 14 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 1 1 1 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 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 0 2 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 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 (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 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 23 23 11 6 16 17 11 23 41 5 8 10 11 7 24 25 7 9 26 27 28 9 12 13 14 15 18 29 19 30 20 31 21 32 33 34 35 36 37 38 19 39 40 22 42 22 43 44 45 46 47 1.2281 1.4677 1.4604 1.4604 1.3844 1.4452 1.014 1.5518 1.5389 1.5449 1.5206 1.5229 1.0953 1.0987 1.5315 1.5208 1.0995 1.0961 1.0933 1.4141 1.4131 1.4099 1.3891 1.3891 1.3929 1.0878 1.3944 1.0878 1.3951 1.0862 1.395 1.0815 1.0942 1.0947 1.0977 1.097 1.0955 1.0961 1.3869 1.0858 1.086 1.395 1.0861 1.3951 1.0862 1.086 1.0926 1.0925 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 6 6 16 11 11 23 5 5 5 8 8 10 4 4 4 7 7 24 2 2 2 7 7 9 5 5 5 6 6 27 4 4 9 6 6 8 4 4 14 1 1 3 8 8 18 9 9 19 10 10 20 10 10 21 2 2 2 33 33 34 2 2 2 36 36 37 12 12 19 13 13 18 14 14 22 15 15 22 20 20 21 3 3 3 45 45 46 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 17 17 23 41 41 8 10 11 10 11 11 7 24 25 24 25 25 7 9 26 9 26 26 6 27 28 27 28 28 9 12 12 8 13 13 14 15 15 3 4 4 18 29 29 19 30 30 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 18 40 40 22 42 42 22 43 43 21 44 44 45 46 47 46 47 47 110.2345 110.2324 110.6969 123.1603 121.0884 115.7124 111.9089 106.5342 107.1077 112.7629 107.0609 111.3762 111.6968 113.8685 111.0301 109.1128 106.4852 104.1401 106.4265 114.1972 109.0446 112.6552 108.906 105.5104 110.2383 105.7467 106.9675 111.6182 114.6969 107.0771 122.1421 119.0813 118.7605 121.6726 119.5879 118.6527 119.5983 119.5585 120.8431 125.9036 121.848 112.2397 121.4317 120.4799 118.0868 121.4573 120.3198 118.2222 119.5844 121.7142 118.6953 119.5744 125.4303 114.7109 114.1829 114.9026 108.036 108.5156 104.8752 105.4892 108.6576 114.7705 111.7123 106.1343 105.8064 109.2265 119.6984 120.0889 120.2104 119.8715 119.9845 120.1436 119.9994 120.0098 119.9901 120.0074 120.0855 119.8924 119.9912 120.0098 119.9979 108.2142 111.2852 108.206 109.9297 109.3666 109.7914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 23 23 41 41 11 11 11 41 41 41 8 8 8 10 10 10 11 11 11 5 5 10 10 11 11 5 5 8 8 11 11 5 5 8 8 10 10 4 4 4 24 24 24 25 25 25 2 2 2 9 9 9 26 26 26 2 2 7 7 26 26 4 4 12 12 4 4 9 9 6 6 8 8 4 4 15 15 4 4 14 14 8 8 29 29 9 9 30 30 10 10 31 31 10 10 32 32 12 12 39 39 14 14 42 42 15 15 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 7 9 26 7 9 26 33 34 35 33 34 35 36 37 38 36 37 38 1 4 1 4 45 46 47 45 46 47 7 24 25 7 24 25 7 24 25 9 12 9 12 9 12 14 15 14 15 14 15 1 3 1 3 1 3 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 8 13 8 13 8 13 6 13 6 13 18 29 18 29 19 30 19 30 20 31 20 31 21 32 21 32 19 39 19 39 18 40 18 40 22 42 22 42 22 43 22 43 13 40 13 40 21 44 21 44 20 44 20 44 64.9361 -60.0051 -177.7326 -57.5639 177.4949 59.7674 51.2113 -75.1067 167.4539 173.4378 47.1197 -70.3197 -165.4645 75.9263 -49.1112 72.3078 -46.3014 -171.3389 -0.0063 178.9362 -177.6425 1.3 130.3653 9.4805 -111.228 -51.8814 -172.7662 66.5254 -44.0048 -168.158 74.6918 -167.6754 68.1714 -48.9788 73.0376 -51.1156 -168.2658 13.037 -168.4443 133.1299 -48.3515 -104.0336 74.4851 63.1412 -116.8575 -59.9974 120.004 179.6108 -0.3879 -124.8911 56.1173 -4.7034 176.305 118.9902 -60.0014 63.4499 -175.7575 -61.8648 -169.7677 -48.9752 64.9176 -57.9176 62.875 176.7678 -175.1622 67.6289 -54.3718 -49.2812 -166.4901 71.5092 67.4144 -49.7945 -171.7952 140.3187 -43.1148 18.7512 -164.6823 -99.9481 76.6184 -0.5706 -177.1682 -179.0939 4.3085 178.6676 -0.8695 -2.7632 177.6998 -179.9643 0.346 -3.2941 177.0162 179.9849 0.898 -0.0165 -179.1033 -179.995 -6.4583 0.0063 173.5431 0.0143 -179.4312 179.5621 0.1166 0.5529 -179.2364 -179.7511 0.4596 0.005 -179.6998 179.1194 -0.5854 0.0153 178.6222 -174.1898 4.417 1.1138 -179.0972 -179.4413 0.3477 0.0165 -179.6173 179.7213 0.0876 -0.0267 179.6071 -178.6362 0.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15750 LenP2D= 50165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.75D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00317 0.00533 0.00734 0.00799 0.00845 0.00897 0.00990 0.01016 0.01152 0.01390 0.01463 0.01780 0.01877 0.02025 0.02046 0.02059 0.02087 0.02154 0.02155 0.02156 0.02162 0.02177 0.02192 0.02203 0.02214 0.02227 0.02255 0.02358 0.03123 0.03248 0.04085 0.04458 0.04913 0.05197 0.05662 0.05991 0.06676 0.06990 0.07053 0.07164 0.07400 0.07494 0.07545 0.07835 0.08032 0.08177 0.08568 0.09736 0.10858 0.14731 0.14984 0.15720 0.15744 0.15956 0.15970 0.15992 0.15997 0.16000 0.16000 0.16000 0.16001 0.16005 0.16014 0.16023 0.16042 0.16051 0.16099 0.16286 0.16525 0.17383 0.18214 0.19116 0.19295 0.21060 0.21967 0.22001 0.22023 0.22148 0.22388 0.22712 0.23914 0.25196 0.25560 0.27024 0.27803 0.28451 0.29079 0.29526 0.30684 0.31606 0.32672 0.32936 0.33530 0.33902 0.33960 0.34040 0.34117 0.34136 0.34255 0.34331 0.34348 0.34447 0.34455 0.34540 0.34595 0.34836 0.35060 0.35217 0.35264 0.35277 0.35282 0.35297 0.35446 0.35899 0.36514 0.36840 0.37290 0.39025 0.39599 0.41102 0.41446 0.42563 0.43645 0.43827 0.45517 0.45582 0.45980 0.46302 0.46500 0.47146 0.47599 0.48159 0.49775 0.88532 RFO step: Lambda=-1.14878728D-07. 1 2 3 0.00097818 0.00000150 0.00000000 0.00000146 0.00000016 0.00000016 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 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.39497 2.81665 2.79267 2.78156 2.61973 2.77264 1.93063 2.96120 2.93022 2.92676 2.97315 2.90798 2.09053 2.09143 2.93747 2.91023 2.10427 2.09035 2.08855 2.69220 2.67921 2.67976 2.68304 2.68852 2.66239 2.06752 2.66071 2.07047 2.66977 2.06798 2.66811 2.07158 2.08293 2.11122 2.09029 2.09010 2.11555 2.09002 2.67071 2.07106 2.07121 2.67004 2.07109 2.67063 2.07106 2.07044 2.08914 2.08199 2.09121 2.00981 1.99062 1.96888 2.13871 2.06600 2.07383 1.89373 1.94603 1.84989 1.94434 1.89220 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2.00983 1.99060 1.96904 2.13870 2.06619 2.07374 1.89372 1.94606 1.84985 1.94453 1.89220 1.93410 1.93982 1.91815 1.90564 1.93514 1.89227 1.87114 2.00280 1.93381 1.83097 1.96524 1.86391 1.85412 1.92695 1.91573 1.92094 1.91033 1.91809 1.87096 2.11306 2.09646 2.07328 2.15840 2.04483 2.07910 2.11937 2.11019 2.05181 2.12787 2.15053 2.00251 2.12254 2.08536 2.07523 2.12234 2.04774 2.11270 2.11648 2.09772 2.06893 2.11879 2.08726 2.07713 1.91769 1.98443 1.90584 1.87713 1.89699 1.87966 1.90714 1.99453 1.91783 1.87169 1.88493 1.88435 2.08691 2.09305 2.10323 2.08219 2.09814 2.10285 2.10168 2.08692 2.09457 2.09873 2.08800 2.09644 2.07879 2.10218 2.10221 1.93952 1.87581 1.94657 1.90411 1.89905 1.89791 1.09022 -1.15931 3.13000 -1.22667 2.80699 0.81311 0.76267 -1.34202 2.84174 3.08957 0.98488 -1.11455 -2.94575 1.24058 -0.88052 1.00129 -1.09556 3.06652 -0.02374 -3.09509 -3.06158 0.15026 2.16946 0.08729 -1.99141 -1.07632 3.12469 1.04600 -0.97674 -3.12552 1.10988 -3.12466 1.00975 -1.03804 1.05233 -1.09645 3.13895 0.44748 -2.72463 2.59633 -0.57579 -1.55406 1.55701 0.60324 -2.60459 -1.51541 1.55995 2.65934 -0.54848 -1.83775 1.23257 0.19236 -3.02051 2.33150 -0.88136 1.14168 -3.03406 -0.97885 -3.00251 -0.89507 1.16014 -0.95290 1.15455 -3.07343 -2.93771 1.23481 -0.81549 -0.70394 -2.81461 1.41828 1.32460 -0.78607 -2.83637 2.46134 -0.72534 0.19181 -2.99487 -1.84257 1.25393 -0.07106 3.11646 3.10066 0.00499 -3.11352 0.03959 -0.00176 -3.13183 -3.10578 0.06653 -0.00714 -3.11802 3.09154 -0.03824 0.01405 -3.11573 -3.09128 0.04655 -0.01343 3.12440 0.00044 -3.14131 3.13058 -0.01117 0.00583 -3.13667 3.11557 -0.02693 -0.00526 -3.14152 3.12471 -0.01156 0.00398 3.13916 -3.13387 0.00131 -0.00240 3.14010 3.13935 -0.00133 -0.00462 -3.14100 3.13161 -0.00476 0.00525 -3.14156 -3.12991 0.00647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.007132 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.610887e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 23 23 11 6 16 17 11 23 41 5 8 10 11 7 24 25 7 9 26 27 28 9 12 13 14 15 18 29 19 30 20 31 21 32 33 34 35 36 37 38 19 39 40 22 42 22 43 44 45 46 47 1.2674 1.4905 1.4778 1.4719 1.3863 1.4672 1.0216 1.567 1.5506 1.5488 1.5733 1.5388 1.1063 1.1067 1.5544 1.54 1.1135 1.1062 1.1052 1.4247 1.4178 1.4181 1.4198 1.4227 1.4089 1.0941 1.408 1.0956 1.4128 1.0943 1.4119 1.0962 1.1022 1.1172 1.1061 1.106 1.1195 1.106 1.4133 1.096 1.096 1.4129 1.096 1.4132 1.096 1.0956 1.1055 1.1017 1.1066 -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 = -0.0001|-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 = -0.0001|-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 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 A86 A87 6 6 16 11 11 23 5 5 5 8 8 10 4 4 4 7 7 24 2 2 2 7 7 9 5 5 5 6 6 27 4 4 9 6 6 8 4 4 14 1 1 3 8 8 18 9 9 19 10 10 20 10 10 21 2 2 2 33 33 34 2 2 2 36 36 37 12 12 19 13 13 18 14 14 22 15 15 22 20 20 21 3 3 3 45 45 46 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 17 17 23 41 41 8 10 11 10 11 11 7 24 25 24 25 25 7 9 26 9 26 26 6 27 28 27 28 28 9 12 12 8 13 13 14 15 15 3 4 4 18 29 29 19 30 30 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 18 40 40 22 42 42 22 43 43 21 44 44 45 46 47 46 47 47 115.1535 114.0544 112.8083 122.5391 118.3731 118.8214 108.5025 111.4992 105.9912 111.4023 108.4148 110.8263 111.1489 109.8954 109.1862 110.8661 108.4177 107.2191 114.7447 110.7918 104.897 112.6042 106.8084 106.2411 110.4181 109.7531 110.0686 109.4503 109.8915 107.1999 121.0721 120.1154 118.7902 123.6678 117.1604 119.1228 121.424 120.9186 117.5547 121.9128 123.2203 114.7378 121.6134 119.4836 118.8997 121.6008 117.3301 121.0451 121.2693 120.1913 118.5361 121.398 119.59 119.0117 109.8721 113.694 109.1966 107.5473 108.701 107.6995 109.2699 114.2726 109.8788 107.2449 108.0028 107.968 119.5704 119.92 120.5096 119.3012 120.2117 120.4871 120.4175 119.5677 120.0141 120.2524 119.631 120.1157 119.1028 120.4501 120.4464 111.1178 107.4768 111.5401 109.1076 108.8076 108.7301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 23 23 41 41 11 11 11 41 41 41 8 8 8 10 10 10 11 11 11 5 5 10 10 11 11 5 5 8 8 11 11 5 5 8 8 10 10 4 4 4 24 24 24 25 25 25 2 2 2 9 9 9 26 26 26 2 2 7 7 26 26 4 4 12 12 4 4 9 9 6 6 8 8 4 4 15 15 4 4 14 14 8 8 29 29 9 9 30 30 10 10 31 31 10 10 32 32 12 12 39 39 14 14 42 42 15 15 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 7 9 26 7 9 26 33 34 35 33 34 35 36 37 38 36 37 38 1 4 1 4 45 46 47 45 46 47 7 24 25 7 24 25 7 24 25 9 12 9 12 9 12 14 15 14 15 14 15 1 3 1 3 1 3 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 8 13 8 13 8 13 6 13 6 13 18 29 18 29 19 30 19 30 20 31 20 31 21 32 21 32 19 39 19 39 18 40 18 40 22 42 22 42 22 43 22 43 13 40 13 40 21 44 21 44 20 44 20 62.4583 -66.4227 179.3362 -70.2752 160.8437 46.6027 43.6525 -76.9256 162.7861 176.9647 56.3867 -63.9017 -168.7069 71.1502 -50.3762 57.4519 -62.691 175.7826 -1.3689 -177.3634 -175.3657 8.6398 124.5294 5.2219 -113.8695 -61.4995 179.193 60.1015 -55.9501 -179.0535 63.6071 -179.0019 57.8948 -59.4446 60.3086 -62.7948 179.8658 25.6251 -156.1133 148.7353 -33.003 -89.0582 89.2035 34.5497 -149.2249 -86.8312 89.3942 152.3649 -31.4097 -105.3164 70.6192 11.0016 -173.0629 133.5589 -50.5056 65.3935 -173.8625 -56.1075 -172.0623 -51.3183 66.4367 -54.6208 66.1231 -176.1219 -168.2728 70.8026 -46.667 -40.3008 -161.2254 81.305 75.9463 -44.9784 -162.4479 140.9734 -41.6004 10.9518 -171.622 -105.6341 71.7921 -4.0418 178.5796 177.674 0.2954 -178.4043 2.2587 -0.1033 -179.4403 -177.9649 3.7999 -0.4169 -178.652 177.149 -2.1705 0.8014 -178.5181 -177.1378 2.6414 -0.7707 179.0085 0.0188 -179.9894 179.3596 -0.6487 0.3326 -179.721 178.5025 -1.551 -0.2958 -179.9921 179.0347 -0.6616 0.232 179.8678 -179.5485 0.0873 -0.1292 179.9245 179.8791 -0.0672 -0.2679 -179.9663 179.4271 -0.2713 0.2988 -180.0028 -179.3353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:23,16,17,22,20,21,19,18,14,15,13,12,7,5,10,9,8,6,11,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5s6;s4;s6s8;s4;s1s3s4;s8;s9;s10;s10;s2;s2;s12;s13s18;s14;s15;s20s21;s3;s5;s5;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854493 0.000000 2.327782 5.674404 0.000000 2.406492 4.307342 2.412934 0.000000 3.456778 3.761624 2.824541 1.551812 0.000000 4.154601 1.467745 4.744311 3.031379 2.505612 0.000000 3.673392 2.402280 3.611868 2.544525 1.522876 1.531466 0.000000 2.656795 3.732066 3.714710 1.538890 2.560943 2.563368 2.892271 0.000000 3.523544 2.509357 4.645596 2.585225 2.895853 1.520788 2.540158 1.414105 0.000000 3.474934 5.687200 2.944210 1.544940 2.481840 4.298470 3.849135 2.568036 3.760557 0.000000 1.228067 4.798742 1.384366 1.520623 2.471583 3.845756 3.078794 2.460400 3.447350 2.532135 0.000000 2.983833 4.863837 4.423370 2.545392 3.866347 3.844844 4.291412 1.413112 2.433008 3.031240 3.133181 0.000000 4.450152 2.973736 5.922064 3.861378 4.294154 2.533338 3.836797 2.428851 1.409853 4.874098 4.634440 2.771610 0.000000 4.722615 6.010004 4.250483 2.536972 3.031725 4.546476 4.367536 3.122046 4.055357 1.389060 3.826495 3.528294 5.010569 0.000000 3.660732 6.840292 2.787817 2.536487 3.526451 5.523306 4.892735 3.629408 4.943417 1.389090 2.792198 3.783006 6.020008 2.416104 0.000000 4.231337 1.460370 5.377629 4.454401 4.196304 2.402007 2.849283 3.898991 2.939635 5.970799 4.481600 4.870734 3.356721 6.581880 6.927536 0.000000 5.860069 1.460432 6.238923 5.155792 4.207275 2.402027 2.768492 4.902987 3.786830 6.466767 5.630990 6.155190 4.358037 6.724403 7.610882 2.402725 0.000000 4.028244 5.105538 5.741026 3.841198 4.998148 4.341212 5.154891 2.447455 2.820961 4.354359 4.400799 1.392921 2.407149 4.621599 5.125786 5.112811 6.505495 0.000000 4.661102 4.320622 6.382977 4.354792 5.168254 3.827943 4.972443 2.816953 2.446226 5.120101 5.022471 2.403735 1.394430 5.256084 6.100881 4.467017 5.733902 1.386905 0.000000 5.830146 7.388504 5.162448 3.821844 4.312207 5.922295 5.711737 4.424754 5.403349 2.406065 4.935364 4.572641 6.253742 1.395071 2.790060 7.975704 8.061895 5.583024 6.339422 0.000000 5.008768 8.078269 4.044090 3.821413 4.673141 6.701426 6.122579 4.796206 6.098139 2.405935 4.184627 4.771959 7.088313 2.789845 1.395031 8.263198 8.814788 6.007117 7.055732 2.416150 0.000000 5.948397 8.316272 5.078969 4.323264 4.991967 6.869785 6.467659 5.119273 6.290258 2.778324 5.078685 5.105898 7.188785 2.416231 2.416409 8.723112 9.013177 6.207475 7.160055 1.394960 1.395093 0.000000 2.903041 6.635528 1.445244 3.796695 4.179532 5.911177 4.728524 4.947863 5.834156 4.290574 2.488765 5.506986 7.038010 5.625179 3.833382 6.085898 7.137911 6.755575 7.436493 6.423610 4.930838 6.131817 0.000000 3.813645 4.543549 2.469967 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AuxInfo=1/0/N:23,16,17,22,20,21,19,18,14,15,13,12,7,5,10,9,8,6,11,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5s6;s4;s6s8;s4;s1s3s4;s8;s9;s10;s10;s2;s2;s12;s13s18;s14;s15;s20s21;s3;s5;s5;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.269644 0.000000 2.320689 5.666103 0.000000 2.503278 4.348974 2.494518 0.000000 3.394628 3.886809 3.046076 1.567000 0.000000 3.748168 1.490508 4.769852 3.080426 2.540341 0.000000 3.329363 2.564666 3.667981 2.561936 1.538839 1.554444 0.000000 2.798209 3.753391 3.796611 1.550606 2.530226 2.614181 2.948425 0.000000 3.338857 2.494581 4.666198 2.591195 2.858913 1.540029 2.574535 1.424653 0.000000 3.643858 5.828724 2.945250 1.548777 2.575478 4.475935 3.937897 2.560430 3.834698 0.000000 1.267366 4.599324 1.386303 1.573323 2.507831 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4.787213 4.244447 6.461766 4.399720 5.139519 3.843549 5.038886 2.849577 2.466940 5.167897 5.098952 2.438748 1.407988 5.748212 5.745967 4.565244 5.565311 1.413277 0.000000 6.108264 7.826692 5.056613 3.893326 4.365849 6.362424 5.876831 4.624296 5.767654 2.468633 5.000407 4.666795 6.713966 1.412782 2.811829 8.360644 8.713483 5.806956 6.746352 0.000000 5.247454 8.185446 4.260187 3.891393 5.001623 6.889683 6.363089 4.638126 6.040401 2.471957 4.329418 4.333383 6.941245 2.815632 1.411905 8.300109 9.304255 5.533161 6.744231 2.436387 0.000000 6.235380 8.617478 5.129046 4.412880 5.218571 7.213256 6.701389 5.147992 6.456874 2.865118 5.199062 4.926648 7.353740 2.452264 2.449748 8.953518 9.625935 6.066897 7.203061 1.412923 1.413236 0.000000 2.850138 6.448716 1.467219 3.890216 4.368340 5.809488 4.686652 5.035062 5.791396 4.352543 2.502529 5.723467 6.990208 5.525581 4.207316 5.860528 7.287456 6.934617 7.499093 6.370394 5.265925 6.266748 0.000000 3.806875 4.736399 2.747787 2.204346 1.106261 3.507155 2.191928 3.497859 3.943996 2.805486 2.753300 4.705536 5.351684 3.109684 3.945292 5.159933 5.281314 5.936729 6.208828 4.348608 4.982610 5.155761 3.986917 0.000000 4.350791 4.166471 4.044350 2.195505 1.106735 2.713349 2.160797 2.785369 2.992690 2.807005 3.482966 3.965631 4.248792 2.700532 4.216598 4.997417 4.774037 4.987285 5.105887 4.050286 5.188552 5.130358 5.418170 1.781446 0.000000 4.780443 2.077243 5.561439 3.667793 2.879842 1.113531 2.158082 3.195041 2.137960 4.854854 4.576976 4.383912 2.852336 5.036965 6.131450 3.407314 2.574109 4.777780 4.152912 6.385159 7.281594 7.399209 6.697118 3.813822 2.619925 0.000000 4.321580 2.911582 4.375740 3.519368 2.177661 2.187470 1.106165 3.988800 3.498721 4.744751 3.905003 5.404912 4.689363 5.067863 5.961818 3.626623 2.969377 6.240856 5.943106 6.431676 7.159029 7.368286 5.293129 2.475511 2.533712 2.385435 0.000000 2.653853 2.739793 3.175315 2.772906 2.180993 2.192455 1.105215 3.255059 3.002871 4.223659 2.529226 4.594486 4.244645 5.026811 5.153796 2.726343 3.421313 5.487348 5.344535 6.397330 6.497985 7.038796 3.930417 2.575686 3.081900 3.066358 1.779926 0.000000 3.726103 5.838030 4.426576 2.762142 4.199452 4.783290 4.998917 2.175776 3.438925 2.579395 3.438820 1.094083 3.891610 3.439344 2.546090 5.935770 7.186098 2.161439 3.424399 4.113227 3.400630 4.107716 5.558679 4.894484 4.372384 5.276863 6.033307 5.167120 0.000000 5.016506 2.511703 6.700076 4.742658 4.850685 2.655038 4.172087 3.428370 2.153604 5.916639 5.377642 3.892703 1.095647 6.414733 6.824257 3.212727 3.609619 3.437111 2.184951 7.644602 7.991829 8.365334 7.679378 5.930476 4.804468 2.819442 4.809570 4.554987 4.986776 0.000000 5.300389 5.996612 4.570949 2.803230 2.658085 4.506354 4.073300 3.467149 4.232479 2.185433 4.234196 4.061372 5.294382 1.094329 3.432022 6.748773 6.726587 5.167528 5.705663 2.161167 3.909564 3.432010 6.021487 2.873214 2.013687 4.366932 4.505200 4.823978 4.030941 6.062300 0.000000 3.246694 6.787812 2.745914 2.785709 4.194865 5.715487 5.204363 3.492170 4.856731 2.183132 2.580401 3.334554 5.788896 3.429479 1.096234 6.602564 8.004843 4.599720 5.699093 3.907925 2.167144 3.435401 3.631045 4.324764 4.768948 6.390023 6.147394 5.044054 2.586082 6.809358 4.348554 0.000000 2.883678 2.122801 4.899335 4.060635 4.291799 2.655431 3.276338 3.405431 2.642799 5.541986 3.730339 4.215716 2.958734 6.539709 6.189214 1.102240 3.405293 4.425567 3.877618 7.865193 7.575395 8.327550 5.417375 5.085829 4.922802 3.676859 4.057363 2.830624 5.064847 3.042398 6.456815 5.794422 0.000000 3.499619 2.181524 4.949123 4.651896 4.368637 2.966065 3.007733 4.500891 3.738064 6.189442 4.143729 5.601586 4.366555 7.106830 6.952315 1.117211 2.754562 6.038234 5.500045 8.486276 8.356857 9.048065 5.252849 4.892817 5.101733 3.896151 3.377229 2.320116 6.371174 4.261105 6.905407 6.604488 1.790428 0.000000 4.551437 2.117186 6.396710 5.635324 5.511370 3.424898 4.175069 4.988283 3.915011 7.160222 5.357175 5.843335 3.927089 8.031671 7.918857 1.106135 2.739263 5.852547 4.979953 9.403434 9.306712 9.984459 6.782841 6.255247 6.031743 4.179803 4.578835 3.800007 6.770152 3.476944 7.783916 7.562795 1.794521 1.795303 0.000000 6.125738 2.112929 7.430612 6.368020 5.655398 3.421285 4.194605 5.858369 4.558692 7.843132 6.517572 6.950977 4.662733 8.345039 8.919853 2.687507 1.106035 7.018269 5.987034 9.744661 10.242017 10.621092 8.030139 6.338788 5.852389 3.546753 4.033535 4.297937 7.941218 3.917873 7.783474 8.839812 3.707253 3.050783 2.500973 0.000000 5.462685 2.185101 6.273004 5.493325 4.498081 2.906273 3.009837 5.416364 4.365413 6.926710 5.599930 6.717514 4.993524 7.381045 8.055297 2.810110 1.119499 7.138795 6.385978 8.780401 9.355463 9.685567 6.872505 4.960365 4.792300 3.085602 2.538668 3.120324 7.576287 4.579251 6.803455 8.044335 3.797426 2.643621 3.213053 1.791854 0.000000 6.140773 2.120596 7.076893 5.664297 4.707860 2.675516 3.459738 5.242731 3.986173 6.986756 6.197832 6.417175 4.289081 7.219812 8.227198 3.409445 1.105990 6.609235 5.673694 8.579352 9.444486 9.609097 7.938868 5.407306 4.619400 2.277776 3.122316 4.008584 7.376446 3.681804 6.501137 8.363024 4.231156 3.789124 3.714816 1.789598 1.800111 0.000000 5.206932 6.139425 6.596393 4.746738 5.936948 5.475767 6.302565 3.454975 3.938723 4.932746 5.383716 2.174024 3.433190 5.544591 5.019206 6.261619 7.529796 1.095958 2.184300 6.171263 5.702768 6.252213 7.607846 6.860142 5.938909 5.847618 7.316245 6.520470 2.484309 4.353707 5.858570 4.941329 5.363983 7.031982 6.775932 8.038555 8.222075 7.665780 0.000000 5.747689 4.876771 7.522930 5.495714 6.197864 4.701388 6.007510 3.945586 3.456548 6.229506 6.152331 3.436350 2.176418 6.758353 6.753527 5.175748 6.110414 2.184125 1.096036 7.692049 7.687487 8.126568 8.510957 7.278184 6.116862 4.921959 6.859124 6.304904 4.333594 2.524692 6.692379 6.682100 4.542815 6.192508 5.386618 6.375707 7.029042 6.183138 2.525744 0.000000 3.217731 6.186038 1.021647 2.590736 2.969431 5.118700 3.930624 4.078978 5.041763 2.588475 2.076462 4.830557 6.370045 3.514336 2.775846 6.087713 7.016320 6.206899 6.874129 4.343720 3.771157 4.458042 2.154473 2.423677 3.814089 5.751410 4.521336 3.679065 4.579904 7.159138 4.016191 2.781633 5.676021 5.700868 7.157008 7.953324 6.691333 7.389874 6.910892 7.959880 0.000000 7.089894 8.419545 6.010158 4.762483 4.991968 6.932911 6.485072 5.419845 6.431845 3.454585 5.967671 5.493141 7.326534 2.173752 3.907741 9.091785 9.198690 6.528311 7.383663 1.095973 3.432718 2.178691 7.333494 4.943857 4.479417 6.792381 6.913832 7.120848 5.021247 8.195376 2.476403 5.003847 8.670718 9.240405 10.126464 10.248143 9.271393 8.943903 6.876576 8.280359 5.243822 0.000000 5.729099 9.005882 4.784035 4.758637 5.960690 7.778428 7.256325 5.439422 6.862258 3.458143 4.943779 4.980698 7.693235 3.911511 2.173637 8.990872 10.176896 6.087734 7.378385 3.433328 1.095960 2.180051 5.555235 5.914850 6.229544 8.243862 8.087868 7.280540 3.956354 8.764443 5.005445 2.485428 8.196170 9.026334 9.964308 11.077825 10.224068 10.381276 6.111101 8.270918 4.383176 4.344345 0.000000 7.281104 9.695744 6.114426 5.508424 6.280529 8.282872 7.777283 6.202769 7.507040 3.960747 6.259447 5.883154 8.348499 3.446568 3.444524 10.044386 10.694391 6.936962 8.115843 2.183074 2.183318 1.095631 7.168090 6.169855 6.140505 8.426646 8.412724 8.124293 5.013208 9.364920 4.334817 4.340227 9.405775 10.142198 11.070280 11.694442 10.754910 10.644782 7.006657 8.989690 5.407916 2.516403 2.518332 0.000000 3.651354 6.709952 2.131603 4.512806 4.635873 6.131044 4.839178 5.749510 6.367905 5.018626 3.257912 6.593407 7.629259 6.038403 5.037903 6.160736 7.348357 7.816888 8.280128 6.896056 6.037962 6.902599 1.105528 4.061020 5.679780 6.961813 5.229220 4.066932 6.494388 8.228346 6.414550 4.601740 5.901212 5.400261 7.069665 8.092920 6.776548 7.999078 8.555706 9.301788 2.558156 7.776960 6.378858 7.782414 0.000000 2.365584 6.050619 2.082667 4.102347 4.667683 5.628801 4.693772 4.965865 5.573976 4.824379 2.548478 5.618305 6.647569 6.103874 4.695682 5.248830 6.947979 6.685516 7.147179 7.045767 5.865657 6.951786 1.101744 4.503385 5.754071 6.620602 5.373700 3.785499 5.574166 7.275736 6.560432 3.962472 4.755565 4.639762 6.074866 7.575749 6.591787 7.709509 7.358823 8.096878 3.005585 8.041107 6.122338 7.889668 1.798179 0.000000 3.560409 7.443598 2.137662 4.510242 5.179834 6.748750 5.674927 5.649705 6.567992 4.654096 3.202971 6.126228 7.719586 5.820371 4.174905 6.836153 8.345939 7.348864 8.072249 6.454774 5.018880 6.115118 1.106621 4.768089 6.168482 7.622498 6.316609 4.977924 5.774559 8.486930 6.471233 3.514314 6.296758 6.280568 7.738483 9.087999 7.964500 8.980205 7.896420 9.071132 2.557404 7.444272 5.102992 6.910046 1.798786 1.794841 0.000000 0.3962637 0.2011477 0.1715185 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= 270 270 270 270 270 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15687 LenP2D= 49743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.16D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 272 272 272 272 272 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.494393020402 -959.517772916652 -0.023379896250 -959.762195972185 -0.244423055533 -959.038904521745 0.723291450440 -959.858047657641 -0.819143135896 -959.919397757557 -0.061350099916 -959.921908520864 -0.002510763307 -959.922018105723 -0.000109584859 -959.922067131880 -0.000049026157 -959.922071820817 -0.000004688938 -959.921975368452 0.000096452366 -959.921975855213 -0.000000486761 -959.921975786269 0.000000068944 -959.921976158684 -0.000000372415 -959.921976200387 -0.000000041702 -959.921976201361 -0.000000000974 -959.921976201614 -0.000000000253 -959.921976201606 0.000000000008 -959.921976201568 0.000000000038 -959.921976202 19 9.564189057755e+02 -6.241671159634e+03 2.321235386722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.53389610e-01 1.02938613e+00 1.07146215e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 7 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 1 1 1 -0.020129840 0.006923584 -0.050327394 -0.002658436 -0.012079380 -0.003894442 -0.016007384 0.004182568 -0.010770030 -0.000118647 -0.007167641 0.016524047 -0.008191433 -0.007602638 0.011213872 0.010537050 0.010817825 -0.002954265 0.030344839 0.001573430 0.008364453 0.003509942 -0.000059334 0.004703099 0.001053593 -0.000349151 0.001841727 -0.030493017 0.013310484 -0.018500628 0.025826621 0.007309665 0.039344288 0.007006587 0.004171055 0.003318019 -0.007425542 0.000284317 0.003769571 0.001606850 -0.009176152 0.011635412 0.024263631 -0.006098826 -0.010630063 -0.026951085 -0.002332121 -0.013124583 -0.023244906 -0.006390287 0.004749762 0.011684251 -0.003026701 -0.008760494 -0.013111478 -0.006743662 0.002175931 -0.000294176 -0.006987697 0.008018978 0.010280145 -0.001038043 -0.000407106 0.014603056 -0.002305318 0.003405897 0.003515611 0.003484115 0.002186599 0.006932430 0.003946147 -0.003169782 0.004365086 -0.007631284 0.002479358 -0.002742149 0.000291344 0.009162411 -0.005704522 0.001094423 0.003547331 -0.007213440 -0.000203689 -0.006997926 0.005642930 0.003051467 0.000186780 -0.005246972 0.004300958 0.003428002 -0.006863443 -0.001124938 0.000745705 -0.008176863 0.005128684 -0.002870990 0.006744061 -0.005148943 0.001422486 0.006572893 0.011168131 -0.000086483 -0.007724449 0.001146900 -0.001035101 -0.007455988 0.000766899 -0.001051591 0.005554536 0.010923875 -0.000078219 0.004504212 -0.002986391 0.003867418 0.002844705 -0.003789630 -0.005043339 -0.004314636 -0.005385259 -0.001325823 -0.000017854 -0.005003254 0.004401673 0.000799050 -0.004691853 0.004749667 0.005314482 0.002133332 -0.003482973 0.006364272 -0.002368796 0.001837724 -0.001034572 0.010735973 -0.001406776 -0.003442792 -0.002878859 -0.003114808 0.008692792 0.005824670 -0.008047393 0.050327394 0.010123476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.958495135477 -959.958523551034 -0.000028415557 -959.958522332899 0.000001218135 -959.958523790507 -0.000001457609 -959.958523799831 -0.000000009324 -959.958523819203 -0.000000019372 -959.958523819796 -0.000000000593 -959.958523819762 0.000000000034 -959.958523819794 -0.000000000031 -959.958523820 9 9.549705522182e+02 -6.183301560725e+03 2.293051759529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.728436 -14.025398 -13.976373 -9.995455 -9.932899 -9.926856 -9.923361 -9.923356 -9.912247 -9.912033 -9.911742 -9.909873 -9.909438 -9.904264 -9.903137 -9.902415 -9.897433 -9.889588 -9.889171 -9.888730 -9.886433 -9.886430 -9.881801 -0.942607 -0.840117 -0.826484 -0.789927 -0.767993 -0.736930 -0.701300 -0.680422 -0.666760 -0.660799 -0.652100 -0.630191 -0.622325 -0.588503 -0.559753 -0.543110 -0.540920 -0.533055 -0.531773 -0.508157 -0.491676 -0.470459 -0.454614 -0.434895 -0.425680 -0.418580 -0.415896 -0.407252 -0.404958 -0.394022 -0.391335 -0.385598 -0.382487 -0.377186 -0.368780 -0.364584 -0.356153 -0.346004 -0.341965 -0.335500 -0.334689 -0.327868 -0.325324 -0.321354 -0.318951 -0.312622 -0.308262 -0.303874 -0.298414 -0.294007 -0.288635 -0.274502 -0.265776 -0.233162 -0.230095 -0.212707 -0.204390 -0.202963 -0.197526 -0.146544 -0.048036 -0.044808 -0.026472 -0.022101 -0.018931 0.055759 0.081867 0.083709 0.084976 0.092455 0.098213 0.104832 0.105458 0.112380 0.118797 0.125413 0.126303 0.132260 0.136045 0.136682 0.144799 0.147463 0.149145 0.150786 0.157153 0.160404 0.161560 0.165194 0.174723 0.178528 0.182226 0.183284 0.187168 0.194015 0.202762 0.205610 0.209304 0.216059 0.218052 0.228491 0.230511 0.233196 0.240361 0.243791 0.253654 0.255602 0.258028 0.260768 0.264747 0.269048 0.275391 0.278410 0.285693 0.291813 0.301350 0.307549 0.311854 0.315245 0.322902 0.327177 0.335910 0.340901 0.345588 0.348162 0.350837 0.359687 0.364884 0.369027 0.374665 0.377868 0.386922 0.393997 0.397692 0.398228 0.402863 0.407214 0.410968 0.413924 0.417276 0.427058 0.435085 0.444917 0.445679 0.448254 0.458543 0.471636 0.479304 0.489540 0.497300 0.501572 0.503329 0.508325 0.521528 0.525800 0.540472 0.548488 0.556392 0.564919 0.570325 0.583430 0.600337 0.607232 0.612719 0.623099 0.626449 0.630846 0.638314 0.648474 0.659887 0.666128 0.677836 0.701288 0.714614 0.719522 0.733995 0.750929 0.765148 0.802361 0.825013 0.847901 0.858143 0.874925 0.882782 0.893389 0.900983 0.909974 0.914547 0.922982 0.926781 0.941933 0.956619 0.959283 0.965822 0.984526 0.996000 1.007674 1.030928 1.044411 1.048778 1.050868 1.057419 1.068548 1.072588 1.086890 1.093021 1.113229 1.128729 1.131571 1.145947 1.154003 1.160930 1.176037 1.179723 1.197067 1.216599 1.235862 1.259384 1.265594 1.275581 1.283592 1.327553 1.352160 1.384774 1.410483 1.417837 1.431475 1.468948 1.496911 1.515297 1.547550 1.601130 1.808607 22.320572 22.408176 22.513628 22.547420 22.552068 22.559654 22.571549 22.598800 22.608724 22.614008 22.626988 22.670308 22.680689 22.693042 22.707655 22.732557 22.755984 22.773259 22.784669 22.825344 31.498796 31.557858 41.608369 29.116769 22.045630 22.049545 15.956358 15.956430 15.957921 15.955035 15.957989 15.955287 15.955270 15.956266 15.954208 15.953973 15.953605 15.956550 15.957719 15.953440 15.955115 15.955701 15.957427 15.954397 15.954866 15.953653 2.443383 2.115725 1.697811 1.470103 1.497494 1.455061 1.502389 1.596512 1.617803 1.594855 1.563339 1.562664 1.428841 1.535863 1.387971 1.516576 1.463592 1.525875 1.569223 1.441914 1.268102 1.051140 1.247900 1.264453 1.133401 1.221759 1.425934 1.295209 1.158204 1.366615 1.175927 1.361767 1.231186 1.183197 1.228085 1.211028 1.280234 1.224828 1.367819 1.689291 1.283560 1.242948 1.201672 1.151872 1.331327 1.313227 1.295319 1.334896 1.328777 1.371496 1.185246 1.458785 1.466964 1.171408 1.294577 1.784734 1.285429 1.297466 2.269686 1.719662 1.429752 1.394461 1.702828 1.504048 1.785406 1.270463 1.258064 1.497206 1.273505 1.443309 1.306872 1.288989 1.271012 1.253947 1.206228 1.208447 1.217028 1.231118 1.209487 1.175899 1.246495 1.211353 1.279858 1.121322 1.158237 1.336974 1.320568 1.092720 1.240673 1.188144 1.424050 1.427850 1.310465 1.360096 1.560209 1.577901 1.268739 1.233933 1.481787 1.360636 1.405481 1.462179 1.309479 1.319512 1.451773 1.511117 1.435547 1.341436 1.328452 1.448907 1.426951 1.509695 1.446705 1.530720 1.521857 1.695788 1.557131 1.903269 1.697875 1.563167 1.404560 1.802167 1.660758 1.685788 1.857135 1.690744 2.125000 1.653289 1.696692 1.762522 2.194872 2.081409 1.974560 1.981680 1.995983 2.056213 1.910652 2.078525 2.071699 2.024968 2.037108 2.087258 2.134571 2.234232 1.808665 2.087011 1.982429 2.045562 1.880439 2.129916 2.409046 2.026516 2.172714 2.375769 1.937440 1.970007 1.840855 1.859153 2.066838 2.448482 2.182939 2.208705 2.223304 2.224017 2.742613 2.267488 2.385193 2.249855 2.891578 2.049648 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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 1.13250 0.85916 0.97060 0.86470 1.06823 1.25531 1.05742 0.31540 0.43471 0.29064 1.15935 0.83097 0.82702 0.72908 0.94960 1.16081 0.91041 0.15491 0.35225 0.02695 1.15915 0.83117 0.82174 0.71495 1.05932 0.99580 1.05722 0.28087 0.15840 0.28908 1.17432 0.81365 0.70973 0.70675 0.86816 0.86042 0.86685 -0.04497 0.04613 0.03245 1.17429 0.81410 0.71949 0.67576 0.88218 0.91285 0.86206 0.11793 0.20957 0.13425 1.17437 0.81395 0.72675 0.62371 0.80814 0.87586 0.90277 0.02415 0.08299 0.13396 1.17424 0.81411 0.71696 0.66672 0.85252 0.89318 0.92886 0.06413 0.14678 0.23921 1.17438 0.81367 0.74670 0.47852 0.89361 0.85930 0.82741 -0.08466 -0.02902 0.08654 1.17438 0.81371 0.75050 0.47585 0.90536 0.86746 0.81030 -0.15015 0.02032 0.09837 1.17440 0.81381 0.74646 0.46896 0.87849 0.79247 0.90522 -0.10707 0.16308 -0.19540 1.17457 0.81387 0.78418 0.29469 0.79313 0.84496 0.82637 0.10141 0.09846 0.10450 1.17436 0.81392 0.75308 0.55209 0.93887 0.87322 0.81168 0.18486 0.05441 0.18114 1.17437 0.81397 0.75169 0.56240 0.94388 0.86391 0.81198 0.21902 0.04198 0.17112 1.17437 0.81399 0.75014 0.56412 0.91431 0.78626 0.91591 0.09844 0.18164 0.17499 1.17437 0.81397 0.74991 0.56241 0.90783 0.79466 0.91611 0.01744 0.23227 0.23447 1.17427 0.81433 0.73099 0.71081 0.95179 0.90105 0.82881 0.23033 0.18550 0.12354 1.17429 0.81433 0.73398 0.68899 0.89216 0.91399 0.87044 0.18722 0.20124 0.15943 1.17440 0.81411 0.75231 0.54687 0.90920 0.88079 0.81981 0.00808 0.15997 0.21616 1.17440 0.81412 0.75281 0.54187 0.91213 0.88121 0.81505 0.03916 0.15080 0.17581 1.17441 0.81410 0.75356 0.54210 0.90168 0.78544 0.91826 0.02374 0.22438 0.11542 1.17441 0.81411 0.75305 0.54125 0.91059 0.78180 0.91446 0.09226 0.19357 0.07829 1.17442 0.81415 0.75471 0.54459 0.92102 0.78489 0.89714 0.13979 0.21628 -0.00132 1.17423 0.81443 0.73103 0.69883 0.97081 0.82615 0.89611 0.21926 0.11790 0.16864 0.51496 0.27252 0.51590 0.28027 0.51568 0.26944 0.51602 0.27012 0.51431 0.23700 0.51820 0.23225 0.51165 0.21530 0.51770 0.25971 0.51642 0.21632 0.50962 0.20944 0.51111 0.30187 0.51343 0.27553 0.51321 0.26370 0.51074 0.29948 0.51383 0.26844 0.51682 0.26133 0.51684 0.25984 0.49438 0.18454 0.51611 0.25815 0.51612 0.25482 0.51570 0.25357 0.51142 0.26386 0.50310 0.22157 0.51097 0.26451 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 O N 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 H H H -0.248681 -0.101353 -0.367704 -0.033502 -0.502465 -0.166656 -0.496719 0.233562 0.233902 0.359588 0.163875 -0.337627 -0.354322 -0.374166 -0.403435 -0.651406 -0.636077 -0.281686 -0.257360 -0.253085 -0.253780 -0.245656 -0.617396 0.212514 0.203827 0.214879 0.213860 0.248698 0.249550 0.273045 0.222587 0.267259 0.280942 0.187013 0.211042 0.223092 0.189773 0.217727 0.221849 0.223320 0.321077 0.225735 0.229062 0.230726 0.224717 0.275328 0.224527 0.00000 1.15782288e+00 7.65967109e-01 9.77153589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9429 1.9469 2.4837 4.3151 -124.9668 -129.1658 -134.8785 1.4570 -5.1015 2.1882 4.7036 0.5046 -5.2082 1.4570 -5.1015 2.1882 50.9698 -2.2543 6.4201 16.6373 -15.5761 -7.7262 19.9207 -23.5561 -24.0481 -17.3774 -5449.4866 -2361.5665 -1302.4783 3.8604 11.3598 254.3791 11.6345 17.1972 -27.6761 -1337.2430 -1124.0165 -599.5369 -36.7214 21.4353 35.6445 0 -959.9585238 5.021E-9 2.004E-5 3.4969835,0.3751586,-3.8721421,1.0832664,-3.7928641,1.6268379 C01 [X(C20H24N2O1)] 1.1578229 0.7659671 0.9771536 @ -0.000035626 -0.000011508 0.000013464 0.000043800 0.000011127 0.000011845 0.000028523 0.000001635 0.000022546 -0.000066006 0.000003751 0.000007051 -0.000017885 0.000001289 -0.000033917 -0.000094930 0.000012950 -0.000045022 0.000028856 0.000010759 0.000002466 0.000037092 0.000008000 -0.000006246 0.000002049 -0.000008431 0.000003940 0.000049603 -0.000035560 0.000083593 -0.000004778 -0.000005238 -0.000044260 -0.000014102 0.000000222 0.000004449 0.000011268 0.000027034 0.000008462 -0.000028045 0.000013372 -0.000052368 0.000011481 0.000010657 -0.000001245 0.000013167 -0.000018129 0.000020231 0.000030966 -0.000026285 -0.000025979 -0.000017689 -0.000007500 -0.000001241 0.000007555 -0.000008110 0.000001072 0.000002047 0.000002364 -0.000006955 -0.000007360 0.000001006 -0.000013125 -0.000021080 -0.000001101 0.000012337 0.000006299 -0.000033728 -0.000006549 -0.000005149 0.000013346 0.000009841 -0.000008098 0.000008564 0.000008727 0.000011746 -0.000020212 0.000013242 0.000007228 0.000005468 -0.000002655 0.000024767 0.000015980 0.000005002 -0.000009500 -0.000001018 0.000002803 -0.000003497 -0.000003354 0.000000593 0.000000282 0.000010816 0.000005289 0.000015637 -0.000006186 0.000006683 -0.000008606 0.000000554 -0.000024684 0.000003081 0.000010720 -0.000014134 0.000006826 0.000001225 -0.000004278 0.000006589 0.000013007 0.000001849 -0.000002456 0.000007638 0.000006586 -0.000014816 0.000002787 0.000009844 -0.000004352 -0.000005475 0.000009028 0.000000442 0.000005135 -0.000002011 0.000027079 0.000003430 -0.000019062 -0.000000717 -0.000001204 -0.000000391 -0.000001862 -0.000006905 0.000005226 -0.000002745 -0.000001839 0.000008457 -0.000026072 0.000009180 -0.000006016 0.000002787 -0.000008085 -0.000007662 0.000016201 -0.000002146 0.000033175 284.2267999999998 AuxInfo=1/0/N:23,16,17,22,20,21,19,18,14,15,13,12,7,5,10,9,8,6,11,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5s6;s4;s6s8;s4;s1s3s4;s8;s9;s10;s10;s2;s2;s12;s13s18;s14;s15;s20s21;s3;s5;s5;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000044727 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:23,16,17,22,20,21,19,18,14,15,13,12,7,5,10,9,8,6,11,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5s6;s4;s6s8;s4;s1s3s4;s8;s9;s10;s10;s2;s2;s12;s13s18;s14;s15;s20s21;s3;s5;s5;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11134.inp" -scrdir="/scratch/" chk=000044727-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 000044727 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 16 14 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 1 1 1 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 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 0 2 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 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 (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| 0.000258 0.000065 0.066299 0.017317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.073609e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1975.3207207191 278 648 278 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 47 47 47 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 0 284.2267999999998 AuxInfo=1/0/N:23,16,17,22,20,21,19,18,14,15,13,12,7,5,10,9,8,6,11,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5s6;s4;s6s8;s4;s1s3s4;s8;s9;s10;s10;s2;s2;s12;s13s18;s14;s15;s20s21;s3;s5;s5;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.269644 0.000000 2.320690 5.666103 0.000000 2.503278 4.348974 2.494518 0.000000 3.394628 3.886809 3.046076 1.567001 0.000000 3.748167 1.490508 4.769852 3.080426 2.540341 0.000000 3.329364 2.564667 3.667982 2.561936 1.538839 1.554443 0.000000 2.798209 3.753391 3.796611 1.550605 2.530227 2.614181 2.948425 0.000000 3.338857 2.494580 4.666198 2.591195 2.858913 1.540029 2.574535 1.424654 0.000000 3.643858 5.828724 2.945250 1.548776 2.575477 4.475934 3.937896 2.560430 3.834697 0.000000 1.267366 4.599324 1.386303 1.573323 2.507831 3.705073 2.954346 2.533976 3.376677 2.570358 0.000000 3.474489 4.869766 4.566863 2.573042 3.828627 3.890753 4.364609 1.417777 2.446479 2.934260 3.360566 0.000000 4.315371 2.878060 5.943051 3.884046 4.257033 2.525154 3.871560 2.450917 1.418067 4.960401 4.592667 2.797619 0.000000 4.964569 6.431176 4.104704 2.589882 2.980319 4.967274 4.474191 3.392480 4.463188 1.419806 3.860109 3.742570 5.522451 0.000000 3.858927 6.862545 3.072081 2.585953 3.849546 5.625429 5.094516 3.410903 4.809723 1.422706 2.940980 3.318210 5.796261 2.430801 0.000000 3.639322 1.477818 5.366078 4.572016 4.422757 2.505605 3.115279 4.056300 3.070093 6.109712 4.325986 5.048092 3.422627 6.981456 6.909282 0.000000 5.470897 1.471940 6.573515 5.429323 4.605040 2.485304 3.167419 5.042623 3.806580 6.871770 5.693526 6.236419 4.173242 7.314132 8.007531 2.457037 0.000000 4.427260 5.079213 5.868027 3.881499 4.964387 4.379927 5.236790 2.467611 2.842826 4.313899 4.586630 1.408874 2.434640 4.968901 4.646760 5.271518 6.465800 0.000000 4.787212 4.244446 6.461766 4.399719 5.139518 3.843550 5.038886 2.849577 2.466940 5.167896 5.098952 2.438748 1.407988 5.748211 5.745967 4.565244 5.565311 1.413276 0.000000 6.108263 7.826692 5.056613 3.893325 4.365848 6.362423 5.876831 4.624296 5.767654 2.468632 5.000407 4.666795 6.713966 1.412782 2.811829 8.360644 8.713482 5.806956 6.746352 0.000000 5.247455 8.185447 4.260187 3.891392 5.001624 6.889683 6.363089 4.638126 6.040401 2.471957 4.329418 4.333384 6.941246 2.815632 1.411905 8.300109 9.304256 5.533162 6.744231 2.436387 0.000000 6.235379 8.617477 5.129046 4.412879 5.218570 7.213255 6.701388 5.147992 6.456874 2.865118 5.199061 4.926648 7.353740 2.452263 2.449748 8.953517 9.625934 6.066897 7.203060 1.412923 1.413236 0.000000 2.850138 6.448716 1.467219 3.890216 4.368340 5.809487 4.686652 5.035062 5.791396 4.352543 2.502530 5.723467 6.990209 5.525581 4.207316 5.860528 7.287455 6.934617 7.499093 6.370394 5.265925 6.266748 0.000000 3.806875 4.736400 2.747788 2.204347 1.106261 3.507155 2.191928 3.497859 3.943996 2.805485 2.753300 4.705537 5.351684 3.109684 3.945292 5.159934 5.281314 5.936730 6.208828 4.348608 4.982610 5.155760 3.986917 0.000000 4.350791 4.166471 4.044350 2.195505 1.106735 2.713349 2.160797 2.785369 2.992690 2.807005 3.482966 3.965632 4.248793 2.700532 4.216598 4.997417 4.774038 4.987286 5.105887 4.050286 5.188552 5.130357 5.418170 1.781446 0.000000 4.780443 2.077242 5.561439 3.667793 2.879842 1.113531 2.158082 3.195041 2.137960 4.854854 4.576976 4.383912 2.852337 5.036965 6.131451 3.407314 2.574109 4.777781 4.152912 6.385160 7.281595 7.399208 6.697118 3.813823 2.619926 0.000000 4.321580 2.911582 4.375740 3.519368 2.177661 2.187469 1.106165 3.988800 3.498720 4.744751 3.905003 5.404912 4.689363 5.067863 5.961818 3.626623 2.969377 6.240856 5.943106 6.431676 7.159029 7.368286 5.293128 2.475512 2.533712 2.385435 0.000000 2.653853 2.739793 3.175315 2.772907 2.180993 2.192455 1.105216 3.255059 3.002870 4.223659 2.529226 4.594486 4.244645 5.026811 5.153797 2.726343 3.421312 5.487348 5.344535 6.397330 6.497985 7.038796 3.930417 2.575687 3.081900 3.066358 1.779925 0.000000 3.726102 5.838029 4.426576 2.762141 4.199452 4.783290 4.998917 2.175775 3.438924 2.579396 3.438820 1.094083 3.891610 3.439344 2.546091 5.935770 7.186098 2.161439 3.424398 4.113227 3.400631 4.107716 5.558679 4.894485 4.372384 5.276863 6.033307 5.167120 0.000000 5.016506 2.511703 6.700076 4.742658 4.850686 2.655039 4.172087 3.428371 2.153604 5.916638 5.377642 3.892703 1.095646 6.414733 6.824257 3.212727 3.609619 3.437110 2.184951 7.644601 7.991830 8.365334 7.679378 5.930477 4.804469 2.819442 4.809570 4.554986 4.986776 0.000000 5.300390 5.996612 4.570949 2.803231 2.658085 4.506354 4.073299 3.467150 4.232479 2.185433 4.234196 4.061373 5.294383 1.094329 3.432023 6.748773 6.726587 5.167529 5.705663 2.161167 3.909564 3.432010 6.021488 2.873213 2.013687 4.366932 4.505200 4.823978 4.030942 6.062300 0.000000 3.246694 6.787812 2.745914 2.785708 4.194864 5.715487 5.204363 3.492169 4.856731 2.183132 2.580401 3.334553 5.788896 3.429479 1.096234 6.602564 8.004843 4.599721 5.699093 3.907924 2.167144 3.435401 3.631045 4.324763 4.768948 6.390023 6.147393 5.044054 2.586082 6.809358 4.348554 0.000000 2.883678 2.122801 4.899335 4.060636 4.291800 2.655431 3.276339 3.405431 2.642799 5.541986 3.730340 4.215716 2.958734 6.539710 6.189215 1.102239 3.405293 4.425567 3.877618 7.865193 7.575396 8.327550 5.417376 5.085830 4.922803 3.676860 4.057363 2.830625 5.064847 3.042398 6.456815 5.794423 0.000000 3.499619 2.181525 4.949123 4.651896 4.368637 2.966065 3.007733 4.500891 3.738064 6.189441 4.143729 5.601586 4.366556 7.106830 6.952315 1.117212 2.754561 6.038234 5.500045 8.486276 8.356858 9.048065 5.252849 4.892818 5.101734 3.896151 3.377228 2.320115 6.371174 4.261106 6.905407 6.604488 1.790428 0.000000 4.551437 2.117186 6.396710 5.635325 5.511370 3.424898 4.175069 4.988283 3.915011 7.160221 5.357175 5.843335 3.927089 8.031671 7.918858 1.106135 2.739263 5.852548 4.979953 9.403433 9.306713 9.984459 6.782840 6.255247 6.031743 4.179802 4.578834 3.800006 6.770152 3.476945 7.783916 7.562795 1.794520 1.795303 0.000000 6.125738 2.112929 7.430612 6.368020 5.655399 3.421285 4.194605 5.858369 4.558692 7.843132 6.517572 6.950976 4.662733 8.345039 8.919853 2.687507 1.106035 7.018269 5.987033 9.744660 10.242017 10.621092 8.030139 6.338788 5.852389 3.546753 4.033535 4.297936 7.941218 3.917873 7.783474 8.839812 3.707253 3.050782 2.500973 0.000000 5.462685 2.185101 6.273004 5.493325 4.498080 2.906273 3.009837 5.416365 4.365413 6.926709 5.599929 6.717514 4.993525 7.381044 8.055297 2.810110 1.119499 7.138795 6.385978 8.780401 9.355463 9.685566 6.872505 4.960365 4.792300 3.085602 2.538667 3.120324 7.576287 4.579252 6.803455 8.044335 3.797427 2.643621 3.213053 1.791855 0.000000 6.140772 2.120596 7.076892 5.664297 4.707860 2.675516 3.459738 5.242731 3.986173 6.986755 6.197831 6.417175 4.289081 7.219811 8.227198 3.409445 1.105990 6.609235 5.673694 8.579352 9.444486 9.609096 7.938867 5.407305 4.619400 2.277775 3.122315 4.008583 7.376445 3.681805 6.501137 8.363024 4.231156 3.789124 3.714816 1.789598 1.800110 0.000000 5.206931 6.139425 6.596393 4.746738 5.936948 5.475768 6.302565 3.454974 3.938723 4.932747 5.383716 2.174023 3.433189 5.544591 5.019206 6.261618 7.529796 1.095958 2.184300 6.171263 5.702769 6.252213 7.607845 6.860142 5.938910 5.847619 7.316245 6.520469 2.484309 4.353707 5.858570 4.941329 5.363983 7.031982 6.775932 8.038555 8.222074 7.665780 0.000000 5.747688 4.876770 7.522930 5.495714 6.197865 4.701388 6.007510 3.945586 3.456548 6.229506 6.152331 3.436350 2.176417 6.758353 6.753527 5.175747 6.110414 2.184125 1.096037 7.692048 7.687488 8.126568 8.510957 7.278185 6.116862 4.921959 6.859124 6.304903 4.333594 2.524691 6.692380 6.682100 4.542814 6.192508 5.386618 6.375707 7.029042 6.183137 2.525744 0.000000 3.217731 6.186038 1.021647 2.590736 2.969431 5.118699 3.930624 4.078978 5.041763 2.588474 2.076462 4.830557 6.370046 3.514337 2.775846 6.087712 7.016320 6.206899 6.874128 4.343720 3.771157 4.458041 2.154473 2.423677 3.814089 5.751410 4.521336 3.679066 4.579904 7.159138 4.016191 2.781632 5.676021 5.700868 7.157008 7.953324 6.691332 7.389874 6.910892 7.959880 0.000000 7.089894 8.419545 6.010159 4.762482 4.991968 6.932911 6.485072 5.419845 6.431845 3.454585 5.967671 5.493141 7.326534 2.173752 3.907741 9.091785 9.198690 6.528311 7.383663 1.095973 3.432718 2.178691 7.333494 4.943856 4.479417 6.792382 6.913833 7.120848 5.021247 8.195375 2.476403 5.003847 8.670718 9.240406 10.126464 10.248143 9.271392 8.943902 6.876576 8.280359 5.243822 0.000000 5.729099 9.005881 4.784035 4.758636 5.960690 7.778428 7.256325 5.439422 6.862258 3.458144 4.943779 4.980698 7.693235 3.911511 2.173636 8.990871 10.176895 6.087734 7.378385 3.433327 1.095959 2.180051 5.555236 5.914849 6.229543 8.243862 8.087867 7.280540 3.956354 8.764443 5.005445 2.485428 8.196170 9.026334 9.964308 11.077824 10.224067 10.381275 6.111101 8.270918 4.383175 4.344345 0.000000 7.281105 9.695744 6.114427 5.508424 6.280529 8.282872 7.777283 6.202769 7.507040 3.960747 6.259447 5.883155 8.348499 3.446568 3.444524 10.044386 10.694391 6.936963 8.115843 2.183074 2.183317 1.095631 7.168090 6.169854 6.140505 8.426647 8.412724 8.124293 5.013209 9.364920 4.334818 4.340227 9.405775 10.142199 11.070281 11.694442 10.754910 10.644782 7.006657 8.989691 5.407916 2.516403 2.518332 0.000000 3.651355 6.709952 2.131602 4.512806 4.635873 6.131044 4.839179 5.749510 6.367904 5.018626 3.257913 6.593407 7.629260 6.038404 5.037902 6.160737 7.348357 7.816889 8.280128 6.896056 6.037962 6.902599 1.105527 4.061020 5.679780 6.961814 5.229220 4.066933 6.494387 8.228347 6.414550 4.601740 5.901213 5.400261 7.069665 8.092921 6.776548 7.999078 8.555706 9.301788 2.558156 7.776960 6.378858 7.782413 0.000000 2.365584 6.050619 2.082667 4.102347 4.667683 5.628800 4.693772 4.965864 5.573976 4.824379 2.548478 5.618304 6.647569 6.103874 4.695682 5.248830 6.947978 6.685516 7.147178 7.045767 5.865657 6.951785 1.101744 4.503386 5.754071 6.620602 5.373699 3.785499 5.574165 7.275736 6.560432 3.962472 4.755565 4.639762 6.074866 7.575749 6.591787 7.709508 7.358822 8.096877 3.005585 8.041107 6.122338 7.889668 1.798179 0.000000 3.560409 7.443597 2.137662 4.510242 5.179835 6.748750 5.674928 5.649705 6.567992 4.654096 3.202971 6.126228 7.719586 5.820372 4.174905 6.836153 8.345939 7.348864 8.072248 6.454774 5.018880 6.115118 1.106622 4.768090 6.168482 7.622498 6.316609 4.977924 5.774559 8.486930 6.471233 3.514314 6.296758 6.280568 7.738482 9.087999 7.964500 8.980205 7.896420 9.071131 2.557405 7.444273 5.102992 6.910047 1.798786 1.794841 0.000000 C20H24N2O 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 0 284.2267999999998 AuxInfo=1/0/N:23,16,17,22,20,21,19,18,14,15,13,12,7,5,10,9,8,6,11,4,3,2,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,23.1/rA:47O1NNCCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s5s6;s4;s6s8;s4;s1s3s4;s8;s9;s10;s10;s2;s2;s12;s13s18;s14;s15;s20s21;s3;s5;s5;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3962636 0.2011477 0.1715185 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= 17391 NPrTT= 88126 LenC2= 15687 LenP2D= 49743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.16D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 272 272 272 272 272 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.553873600526 -959.678631691253 -0.124758090727 -959.740761096580 -0.062129405327 -959.183763036957 0.556998059623 -959.913719418449 -0.729956381492 -959.955101220056 -0.041381801607 -959.957966088388 -0.002864868332 -959.958084695037 -0.000118606649 -959.958125782210 -0.000041087173 -959.958131044376 -0.000005262166 -959.958479463807 -0.000348419431 -959.958479628943 -0.000000165136 -959.958479749300 -0.000000120357 -959.958480003050 -0.000000253750 -959.958480035211 -0.000000032161 -959.958480035734 -0.000000000523 -959.958480035935 -0.000000000201 -959.958480035962 -0.000000000027 -959.958480036 18 9.549707712895e+02 -6.183301772113e+03 2.293051800068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874782. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.38D+02 7.24D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.16D+02 1.96D+00. 141 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 3.13D-01 4.55D-02. 141 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 8.89D-05 5.95D-04. 87 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.82D-08 1.09D-05. 4 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.66D-12 6.89D-08. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 9.48D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 658 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.395 -1.910 205.058 -2.259 9.249 189.490 477.484 3.887 345.852 -7.585 22.329 377.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6530.900S 2017-05-11T02:21:48.000+02:00 -18.72844 -14.02541 -13.97638 -9.99545 -9.93288 -9.92686 -9.92336 -9.92335 -9.91224 -9.91203 -9.91173 -9.90987 -9.90943 -9.90427 -9.90313 -9.90242 -9.89744 -9.88959 -9.88917 -9.88873 -9.88643 -9.88642 -9.88180 -0.94261 -0.84012 -0.82649 -0.78992 -0.76799 -0.73692 -0.70130 -0.68042 -0.66676 -0.66080 -0.65210 -0.63019 -0.62232 -0.58850 -0.55975 -0.54311 -0.54092 -0.53306 -0.53177 -0.50816 -0.49167 -0.47045 -0.45462 -0.43489 -0.42568 -0.41857 -0.41589 -0.40725 -0.40496 -0.39402 -0.39134 -0.38560 -0.38249 -0.37718 -0.36878 -0.36459 -0.35615 -0.34600 -0.34197 -0.33550 -0.33469 -0.32787 -0.32532 -0.32135 -0.31895 -0.31262 -0.30826 -0.30387 -0.29842 -0.29401 -0.28864 -0.27450 -0.26578 -0.23316 -0.23009 -0.21271 -0.20440 -0.20297 -0.19753 -0.14655 -0.04803 -0.04480 -0.02647 -0.02210 -0.01894 0.05575 0.08187 0.08372 0.08497 0.09246 0.09821 0.10484 0.10546 0.11238 0.11880 0.12542 0.12630 0.13227 0.13605 0.13669 0.14481 0.14746 0.14914 0.15079 0.15715 0.16041 0.16157 0.16519 0.17473 0.17852 0.18223 0.18328 0.18717 0.19402 0.20277 0.20561 0.20931 0.21606 0.21806 0.22849 0.23052 0.23320 0.24037 0.24379 0.25368 0.25562 0.25803 0.26077 0.26475 0.26904 0.27541 0.27841 0.28571 0.29181 0.30136 0.30755 0.31187 0.31526 0.32291 0.32719 0.33592 0.34090 0.34560 0.34817 0.35084 0.35968 0.36488 0.36903 0.37466 0.37788 0.38692 0.39400 0.39770 0.39825 0.40287 0.40721 0.41098 0.41393 0.41727 0.42707 0.43512 0.44490 0.44568 0.44826 0.45853 0.47165 0.47931 0.48955 0.49730 0.50158 0.50332 0.50834 0.52153 0.52579 0.54048 0.54851 0.55637 0.56491 0.57034 0.58343 0.60034 0.60721 0.61272 0.62311 0.62646 0.63084 0.63832 0.64847 0.65989 0.66612 0.67786 0.70129 0.71459 0.71953 0.73397 0.75095 0.76517 0.80237 0.82502 0.84789 0.85814 0.87493 0.88280 0.89340 0.90099 0.90997 0.91455 0.92298 0.92679 0.94196 0.95662 0.95931 0.96582 0.98452 0.99599 1.00766 1.03092 1.04442 1.04877 1.05086 1.05743 1.06854 1.07259 1.08689 1.09304 1.11323 1.12873 1.13157 1.14595 1.15401 1.16093 1.17605 1.17973 1.19705 1.21661 1.23589 1.25940 1.26558 1.27558 1.28359 1.32757 1.35217 1.38479 1.41047 1.41785 1.43148 1.46895 1.49691 1.51531 1.54755 1.60112 1.80860 22.32058 22.40818 22.51363 22.54742 22.55207 22.55965 22.57155 22.59880 22.60872 22.61401 22.62699 22.67031 22.68069 22.69304 22.70766 22.73256 22.75598 22.77327 22.78467 22.82534 31.49879 31.55785 41.60837 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 O N 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 H H H -0.248761 -0.101443 -0.367684 -0.033079 -0.502699 -0.166720 -0.496606 0.233246 0.234081 0.359782 0.163822 -0.337625 -0.354289 -0.374185 -0.403508 -0.651315 -0.636005 -0.281626 -0.257446 -0.253038 -0.253817 -0.245675 -0.617463 0.212516 0.203823 0.214911 0.213873 0.248647 0.249529 0.273065 0.222560 0.267253 0.280949 0.186977 0.211019 0.223094 0.189772 0.217703 0.221820 0.223337 0.321081 0.225713 0.229071 0.230725 0.224743 0.275328 0.224546 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 O N N C C C C C C C C C C C C C C C C C C C C -0.248761 -0.101443 -0.046603 -0.033079 -0.086359 0.048190 -0.034085 0.233246 0.234081 0.359782 0.163822 -0.088095 -0.081225 -0.151625 -0.136255 0.027630 -0.005436 -0.059806 -0.034109 -0.027325 -0.024746 -0.014950 0.107154 0.00000 1.07122489e+00 8.44643019e-01 1.01026913e+00 2.79395159e+02 -1.91014714e+00 2.05058240e+02 -2.25887161e+00 9.24949478e+00 1.89489677e+02 -5.8834 -3.5580 -0.0008 -0.0006 0.0002 8.6995 29.9943 32.6539 56.5555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7587 32.5785 56.5447 63.3400 73.8853 84.9580 92.1478 99.6085 102.2713 137.2698 191.8709 198.1502 213.0682 220.9183 228.6209 238.3849 253.1478 264.8601 301.6061 310.2643 330.4005 341.1236 368.4792 377.1484 403.6069 420.5039 455.7458 462.1047 480.6404 505.4095 526.6299 557.4761 584.9764 617.3250 626.6986 628.8454 652.1761 702.9911 707.0990 711.0046 755.9892 762.5811 781.6932 789.5246 830.4674 837.1041 855.2321 887.6743 906.5636 915.8653 932.5183 953.7672 970.2734 981.0705 990.7748 994.2181 997.4764 1014.4499 1028.5010 1034.6119 1038.1591 1045.0189 1047.9357 1075.7566 1082.7243 1091.1211 1105.5499 1113.1795 1120.1104 1137.6490 1141.6819 1165.5963 1174.2401 1175.2930 1184.5494 1185.6456 1199.4367 1203.7471 1211.9051 1222.1993 1255.2838 1268.0950 1277.6334 1317.0672 1324.9744 1330.4405 1342.4953 1353.8399 1373.3875 1376.3728 1415.5410 1422.7120 1432.8868 1434.5072 1441.4752 1454.9620 1456.3814 1461.7430 1465.7827 1477.5617 1479.2648 1481.8064 1484.4747 1486.2114 1496.0744 1513.0293 1583.8364 1585.1754 1605.0849 1609.6147 1613.9021 2853.6538 2883.3563 2923.9615 2975.0912 2987.1270 2999.8812 3002.2978 3015.6290 3044.3513 3053.4835 3057.8326 3061.8961 3096.5716 3108.8260 3120.0675 3120.7194 3128.5044 3134.7294 3140.9023 3148.0092 3153.6902 3160.9212 3166.0346 3544.1343 4.0420 3.8956 4.6624 3.5858 3.0929 3.5405 2.1177 1.6048 2.8204 3.2236 3.7443 3.0354 1.1516 2.7702 1.2885 4.1910 3.4372 3.6412 3.1524 3.3298 2.8181 3.7763 3.0284 5.7583 2.8213 3.2474 4.2703 3.8342 3.4046 3.9194 3.3852 3.1776 1.1625 6.2585 3.7507 4.8197 4.9707 2.8686 1.9611 5.9370 2.2439 1.7535 2.3025 2.7522 2.4833 3.7012 1.2663 1.4411 2.7509 1.8800 1.9147 2.7096 1.5512 1.3903 4.6621 1.3720 1.3606 3.2732 2.9487 2.4686 2.4480 1.5414 2.3733 2.0590 2.6485 1.2728 2.1627 1.8859 1.2952 1.6650 1.4425 1.7755 1.0806 1.2214 2.3205 1.6788 2.0157 1.1773 2.7814 2.2002 1.6598 2.2419 1.6084 1.4260 1.3838 1.4222 1.4047 1.4942 5.2612 6.0480 1.1839 1.1370 2.2220 2.2516 1.1443 1.2690 1.0590 1.1196 1.0798 1.5400 1.4250 1.0592 2.0624 1.0619 1.0560 1.3690 6.9875 5.9260 6.7976 6.1791 6.3502 1.0565 1.0554 1.0824 1.0354 1.0588 1.0642 1.0687 1.0773 1.1013 1.1017 1.1022 1.1007 1.0980 1.0979 1.0848 1.0853 1.0873 1.0893 1.0930 1.0940 1.0947 1.0990 1.1002 1.0772 0.0021 0.0024 0.0088 0.0085 0.0099 0.0151 0.0106 0.0094 0.0174 0.0358 0.0812 0.0702 0.0308 0.0797 0.0397 0.1403 0.1298 0.1505 0.1690 0.1889 0.1813 0.2589 0.2423 0.4826 0.2708 0.3383 0.5226 0.4824 0.4634 0.5899 0.5532 0.5818 0.2344 1.4052 0.8679 1.1229 1.2457 0.8353 0.5777 1.7683 0.7556 0.6008 0.8289 1.0108 1.0091 1.5281 0.5457 0.6690 1.3320 0.9291 0.9810 1.4522 0.8604 0.7884 2.6964 0.7990 0.7976 1.9847 1.8377 1.5569 1.5545 0.9918 1.5356 1.4039 1.8293 0.8928 1.5574 1.3769 0.9574 1.2696 1.1078 1.4212 0.8779 0.9940 1.9184 1.3904 1.7086 1.0051 2.4068 1.9364 1.5410 2.1240 1.5469 1.4574 1.4313 1.4832 1.4916 1.6136 5.8468 6.7504 1.3977 1.3559 2.6879 2.7300 1.4009 1.5827 1.3234 1.4095 1.3669 1.9809 1.8372 1.3703 2.6777 1.3820 1.3926 1.8466 10.3274 8.7733 10.3181 9.4324 9.7453 5.0689 5.1695 5.4522 5.3997 5.5665 5.6425 5.6754 5.7724 6.0135 6.0523 6.0723 6.0797 6.2029 6.2517 6.2218 6.2275 6.2703 6.3068 6.3528 6.3876 6.4146 6.4695 6.4976 7.9719 0.1079 0.9879 2.8358 2.8388 2.9942 0.9060 1.0226 1.1212 0.1009 0.9682 0.5938 1.1243 2.4136 1.0959 0.1439 0.4783 0.1057 1.0966 3.4764 1.4997 4.5643 9.2688 5.1658 7.8065 0.1776 1.0920 7.0086 5.4545 8.9618 1.5631 8.5922 14.8469 100.0767 0.9342 0.8471 8.0652 9.5940 11.7529 40.3614 2.7960 30.3682 32.4573 26.4263 10.0452 2.2191 9.9913 0.5632 0.8595 1.8942 20.1270 8.7184 4.6410 3.1047 0.3963 1.3465 1.4492 0.2773 33.0178 16.9221 7.0814 18.6194 15.0628 10.0942 8.1028 4.3971 11.0039 6.1343 3.5327 0.4009 61.8221 0.6788 3.8138 0.6309 2.6006 5.4426 4.8050 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