Gaussian 09 GINC-KIMIK2064 CBGUSER 000146742 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.23409999999984 0 1 AuxInfo=1/0/N:14,15,8,9,20,21,22,23,5,16,17,18,19,6,4,10,11,12,13,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:48NNN2CCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2;s1;s1;s7;s7;s3s10;s3s11;s8;s9;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14094.inp" -scrdir="/scratch/" chk=000146742.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146742 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 14 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 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 4 8 9 6 7 34 12 13 5 24 25 6 26 27 28 29 10 11 14 30 31 15 32 33 12 16 13 17 18 19 35 36 37 38 39 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48 1.4373 1.4715 1.4713 1.4245 1.4209 1.0112 1.347 1.3471 1.5272 1.095 1.0985 1.5273 1.0995 1.0955 1.0963 1.0921 1.3986 1.3985 1.5192 1.0947 1.0973 1.5193 1.0935 1.0973 1.4051 1.4058 1.4051 1.4058 1.3924 1.3924 1.0945 1.0955 1.096 1.0942 1.0956 1.0961 1.3916 1.0702 1.3916 1.0855 1.397 1.0886 1.3972 1.0886 1.3891 1.0863 1.3889 1.0857 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 4 4 8 6 6 7 12 1 1 1 5 5 24 4 4 4 6 6 26 2 2 2 5 5 28 2 2 10 1 1 1 14 14 30 1 1 1 15 15 32 7 7 12 7 7 13 3 3 10 3 3 11 8 8 8 35 35 36 9 9 9 38 38 39 10 10 20 11 11 21 12 12 22 13 13 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 9 7 34 34 13 5 24 25 24 25 25 6 26 27 26 27 27 5 28 29 28 29 29 10 11 11 14 30 31 30 31 31 15 32 33 32 33 33 12 16 16 13 17 17 10 18 18 11 19 19 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 111.3685 111.3818 109.4599 122.5356 118.3697 119.0697 120.0904 112.575 111.7586 111.1458 106.4094 108.3057 106.3189 113.803 106.9933 112.2948 108.0597 110.5533 104.5563 112.5768 110.002 113.736 103.9184 100.8873 115.0045 119.7021 119.7283 120.5696 111.1869 110.5822 111.7934 105.6337 109.5942 107.8141 111.1834 111.372 111.724 104.9918 109.9013 107.3924 117.7736 121.7782 120.4482 117.7793 121.7731 120.4477 121.8959 120.0575 118.0467 121.8913 120.0573 118.0514 112.494 111.8123 109.5106 109.0579 106.4366 107.2582 112.571 111.749 109.5217 109.0671 106.4099 107.2488 120.3754 130.2883 107.3654 120.3761 123.0034 116.6152 121.6596 119.7702 118.5699 121.6483 119.7766 118.5751 119.5095 120.5322 119.877 119.5121 120.2607 120.2269 119.9606 119.9256 120.1094 119.9645 119.9273 120.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 7 7 7 34 34 34 6 6 34 34 13 13 12 12 1 1 1 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 2 2 11 11 2 2 10 10 1 1 1 30 30 30 31 31 31 1 1 1 32 32 32 33 33 33 7 7 16 16 7 7 12 12 7 7 17 17 7 7 13 13 3 3 10 10 3 3 11 11 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44 44 16 16 45 45 17 17 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 5 24 25 5 24 25 14 30 31 14 30 31 15 32 33 15 32 33 5 28 29 5 28 29 10 11 10 11 10 18 11 19 6 26 27 6 26 27 6 26 27 2 28 29 2 28 29 2 28 29 12 16 12 16 13 17 13 17 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 18 3 18 20 41 20 41 3 19 3 19 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 48 -179.9982 -60.3055 58.299 57.4968 177.1896 -64.206 56.3986 173.4176 -66.444 -179.9968 -62.9778 57.1606 -176.4045 -59.6883 60.4074 59.9988 176.7149 -63.1893 -146.6106 98.0122 -32.639 35.2273 -80.1499 149.1989 -19.9984 159.9552 158.1513 -21.895 0.0066 179.9948 0.0023 179.996 58.9813 178.263 -67.5733 -63.7663 55.5154 169.679 -177.7174 -58.4356 55.728 58.6908 177.6827 -62.9029 -59.9828 59.0091 178.4235 -173.848 -54.8561 64.5583 179.9644 -0.0375 0.0112 -179.9907 -179.9562 0.0426 -0.003 179.9958 -74.9425 48.1774 166.9171 165.0582 -71.822 46.9178 49.1567 172.2766 -68.9837 -75.2197 47.922 166.6179 164.224 -72.6342 46.0616 49.007 172.1487 -69.1554 -0.0132 179.9984 179.9887 0.0002 179.9977 -18.1253 -0.0042 161.8728 -0.004 -179.9978 179.9972 0.0034 -179.9994 -0.8648 -0.0006 179.1339 -179.9877 0.1863 0.001 -179.825 -179.9961 0.017 -0.0021 -179.989 0.0069 176.7262 -165.598 11.1213 -0.0034 179.7958 -179.1916 0.6076 0.0018 -179.2322 179.8298 0.5959 -0.0019 -179.9414 179.9852 0.0456 -0.0057 179.2268 -176.7468 2.4858 0.0047 179.9441 -179.7946 0.1448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 15857 LenP2D= 49602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.30D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00355 0.00457 0.00491 0.00718 0.00821 0.01153 0.01375 0.01397 0.01851 0.01929 0.02003 0.02076 0.02099 0.02100 0.02110 0.02136 0.02142 0.02154 0.02163 0.02164 0.02177 0.02183 0.02196 0.02199 0.02208 0.02219 0.02254 0.02294 0.02493 0.02728 0.03609 0.04259 0.04521 0.04594 0.04846 0.05502 0.05525 0.05549 0.05565 0.05593 0.05684 0.05727 0.05798 0.06407 0.08386 0.09174 0.09496 0.09547 0.09650 0.12465 0.12852 0.12928 0.13037 0.13122 0.14816 0.15668 0.15783 0.15964 0.15994 0.15998 0.15999 0.16001 0.16011 0.16016 0.16018 0.16040 0.16137 0.16184 0.16325 0.18624 0.19692 0.21568 0.21968 0.22000 0.22036 0.22236 0.22626 0.22641 0.23120 0.24306 0.24455 0.24727 0.24940 0.24974 0.26243 0.28288 0.29791 0.30572 0.30809 0.31670 0.33498 0.33770 0.33897 0.34006 0.34071 0.34115 0.34135 0.34172 0.34178 0.34228 0.34295 0.34328 0.34358 0.34497 0.34510 0.34624 0.34980 0.34991 0.35222 0.35260 0.35276 0.35299 0.35343 0.36027 0.36572 0.36832 0.37375 0.39114 0.40261 0.41228 0.41505 0.42120 0.42186 0.43697 0.44680 0.44936 0.45602 0.45714 0.45880 0.46436 0.46916 0.46955 0.47102 0.49064 0.53436 0.54810 0.89509 RFO step: Lambda=-6.85180880D-08. 1 2 0.00166598 0.00000087 0.00000036 0.00000014 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 R50 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 A88 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 2.80744 2.81844 2.81560 2.79480 2.62672 1.92969 2.59089 2.59196 2.92609 2.08872 2.11392 2.91848 2.10002 2.09209 2.09674 2.08548 2.72349 2.73736 2.91004 2.08829 2.11665 2.91173 2.09035 2.11632 2.76164 2.72137 2.75187 2.71671 2.72204 2.72092 2.08735 2.08602 2.08972 2.08752 2.08629 2.09024 2.63320 2.06353 2.63652 2.07414 2.62838 2.06807 2.62963 2.06816 2.71124 2.07018 2.70951 2.07022 2.07080 2.07050 1.97492 1.96112 1.96323 2.24349 1.98389 2.01853 2.04550 1.95704 1.88942 1.95015 1.89844 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0.00026 0.00028 0.00034 0.00031 0.00033 0.00039 0.00043 0.00045 0.00050 -0.00010 -0.00011 -0.00012 -0.00014 -0.00013 -0.00046 -0.00010 -0.00043 -0.00015 -0.00014 -0.00008 -0.00006 0.00016 0.00022 0.00009 0.00014 0.00031 0.00014 0.00032 0.00015 0.00000 0.00005 -0.00001 0.00003 0.00017 0.00009 0.00049 0.00042 -0.00003 -0.00003 -0.00008 -0.00009 -0.00026 -0.00021 -0.00008 -0.00003 0.00007 0.00007 0.00002 0.00002 0.00001 -0.00003 0.00008 0.00004 -0.00005 -0.00005 -0.00005 -0.00005 2.80726 2.81835 2.81551 2.79494 2.62682 1.92967 2.59087 2.59196 2.92614 2.08874 2.11400 2.91847 2.10003 2.09211 2.09674 2.08547 2.72351 2.73732 2.91008 2.08828 2.11668 2.91175 2.09035 2.11637 2.76165 2.72137 2.75193 2.71676 2.72207 2.72091 2.08733 2.08603 2.08974 2.08751 2.08629 2.09026 2.63322 2.06354 2.63653 2.07411 2.62840 2.06806 2.62965 2.06815 2.71125 2.07019 2.70950 2.07023 2.07080 2.07050 1.97484 1.96121 1.96329 2.24335 1.98392 2.01855 2.04553 1.95707 1.88942 1.95032 1.89838 1.90602 1.85933 1.96821 1.91203 1.91681 1.92615 1.88535 1.85149 1.93098 1.93708 1.91001 1.90970 1.87819 1.89661 2.14843 2.07466 2.06005 1.97938 1.87479 1.93873 1.89183 1.91776 1.85610 1.97353 1.88326 1.93893 1.89273 1.91674 1.85385 2.05967 2.16468 2.05756 2.06598 2.15547 2.06139 2.16732 2.04094 2.07458 2.16254 2.04553 2.07495 1.96478 1.92591 1.92279 1.88155 1.87242 1.89414 1.95402 1.92311 1.92791 1.88105 1.87755 1.89843 2.12033 2.09052 2.07146 2.12141 2.11061 2.05115 2.11667 2.03474 2.13148 2.11755 2.03489 2.13075 2.10031 2.09224 2.09054 2.09743 2.09444 2.09129 2.09306 2.09952 2.09028 2.09318 2.10055 2.08942 -2.63233 -0.53804 1.50418 1.40391 -2.78499 -0.74277 1.29308 -2.90009 -0.87697 -2.74422 -0.65421 1.36892 -2.69991 -0.60662 1.41887 1.33030 -2.85959 -0.83411 -2.33071 1.82901 -0.26409 0.50447 -1.61900 2.57108 -0.56905 2.58280 2.88404 -0.24730 0.01342 -3.09968 -0.06192 3.09990 1.10360 -3.02706 -1.00007 -0.98546 1.16707 -3.08913 -3.00811 -0.85557 1.17141 1.25138 -2.89229 -0.83450 -0.89330 1.24621 -2.97917 -2.91021 -0.77070 1.28709 3.04552 -0.15148 -0.10624 2.97995 -3.08797 0.02472 0.06335 -3.10714 -1.11000 0.99289 3.08407 3.09292 -1.08738 1.00380 1.07138 -3.10892 -1.01774 -1.08068 1.01249 3.11050 3.11464 -1.07537 1.02264 1.09583 -3.09418 -0.99617 0.07153 -3.09907 -3.01812 0.09447 3.13089 -0.05646 -0.06604 3.02979 0.02350 -3.13864 -3.09077 0.03027 3.13926 -0.00749 -0.03116 3.10528 3.05877 -0.05692 -0.05591 3.11159 3.11230 -0.02912 -0.01013 3.13164 -0.00379 3.12395 -3.10011 0.02763 0.01105 -3.13883 -3.12556 0.00775 -0.01475 -3.12889 3.09949 -0.01466 -0.01049 3.13901 3.13092 -0.00277 0.04572 -3.12317 -3.08203 0.03227 0.01032 -3.13912 -3.12300 0.01074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.009675 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.387119e-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 R50 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 4 8 9 6 7 34 12 13 5 24 25 6 26 27 28 29 10 11 14 30 31 15 32 33 12 16 13 17 18 19 35 36 37 38 39 40 20 41 21 42 22 43 23 44 22 45 23 46 47 48 1.4856 1.4915 1.4899 1.4789 1.39 1.0211 1.371 1.3716 1.5484 1.1053 1.1186 1.5444 1.1113 1.1071 1.1095 1.1036 1.4412 1.4485 1.5399 1.1051 1.1201 1.5408 1.1062 1.1199 1.4614 1.4401 1.4562 1.4376 1.4404 1.4399 1.1046 1.1039 1.1058 1.1047 1.104 1.1061 1.3934 1.092 1.3952 1.0976 1.3909 1.0944 1.3915 1.0944 1.4347 1.0955 1.4338 1.0955 1.0958 1.0957 -DE/DX = -0.0001|-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 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 A88 4 4 8 6 6 7 12 1 1 1 5 5 24 4 4 4 6 6 26 2 2 2 5 5 28 2 2 10 1 1 1 14 14 30 1 1 1 15 15 32 7 7 12 7 7 13 3 3 10 3 3 11 8 8 8 35 35 36 9 9 9 38 38 39 10 10 20 11 11 21 12 12 22 13 13 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 9 7 34 34 13 5 24 25 24 25 25 6 26 27 26 27 27 5 28 29 28 29 29 10 11 11 14 30 31 30 31 31 15 32 33 32 33 33 12 16 16 13 17 17 10 18 18 11 19 19 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 21 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 113.1545 112.3642 112.4848 128.5427 113.6683 115.6531 117.1984 112.1301 108.2556 111.7352 108.7726 109.2122 106.5352 112.7616 109.5506 109.8303 110.3565 108.035 106.0786 110.6345 110.9898 109.4354 109.4269 107.604 108.6661 123.1024 118.8657 118.0295 113.4097 107.4105 111.0857 108.3918 109.8862 106.3443 113.072 107.9063 111.0871 108.4463 109.8201 106.2235 118.0118 124.0277 117.8877 118.3733 123.4964 118.1104 124.1786 116.9371 118.8647 123.9048 117.2008 118.8845 112.5736 110.3422 110.172 107.8029 107.2795 108.5299 111.959 110.1804 110.4607 107.7777 107.578 108.7725 121.4876 119.7733 118.6893 121.5482 120.9283 117.5229 121.2771 116.5775 122.1278 121.3271 116.5847 122.0883 120.3384 119.8763 119.7806 120.1732 120.0022 119.8229 119.9226 120.2934 119.7654 119.9298 120.3539 119.7148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 7 7 7 34 34 34 6 6 34 34 13 13 12 12 1 1 1 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 2 2 11 11 2 2 10 10 1 1 1 30 30 30 31 31 31 1 1 1 32 32 32 33 33 33 7 7 16 16 7 7 12 12 7 7 17 17 7 7 13 13 3 3 10 10 3 3 11 11 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44 44 16 16 45 45 17 17 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 5 24 25 5 24 25 14 30 31 14 30 31 15 32 33 15 32 33 5 28 29 5 28 29 10 11 10 11 10 18 11 19 6 26 27 6 26 27 6 26 27 2 28 29 2 28 29 2 28 29 12 16 12 16 13 17 13 17 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 18 3 18 20 41 20 41 3 19 3 19 21 42 21 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 -150.8093 -30.8119 86.1968 80.4549 -159.5477 -42.539 74.1429 -166.1159 -50.2036 -157.1835 -37.4423 78.47 -154.7447 -34.8065 81.2512 76.1704 -163.8913 -47.8337 -133.5174 104.8053 -15.1212 28.9453 -92.732 147.3416 -32.552 148.02 165.2758 -14.1522 0.7741 -177.5943 -3.5601 177.5995 63.2379 -173.4421 -57.3071 -56.4578 66.8622 -177.0028 -172.3556 -49.0356 67.0994 71.6995 -165.7073 -47.8058 -51.1716 71.4216 -170.6769 -166.7328 -44.1396 73.7619 174.4711 -8.705 -6.0965 170.7274 -176.9104 1.4382 3.6324 -178.0189 -63.6032 56.8784 176.6992 177.2168 -62.3016 57.5192 61.3912 -178.1272 -58.3064 -61.9337 57.9955 178.1994 178.4378 -61.6329 58.5709 62.7618 -177.3089 -57.1051 4.1039 -177.5571 -172.9182 5.4208 179.394 -3.2088 -3.7784 173.6188 1.355 -179.8229 -177.0838 1.7383 179.8569 -0.4414 -1.7903 177.9113 175.2368 -3.269 -3.2219 178.2723 178.3215 -1.671 -0.5794 179.4282 -0.2264 178.9835 -177.6511 1.5589 0.6351 -179.8396 -179.0763 0.449 -0.8301 -179.2603 177.5919 -0.8383 -0.605 179.8478 179.387 -0.1602 2.6189 -178.9426 -176.5918 1.8467 0.5944 -179.8555 -178.9318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:14,15,8,9,20,21,22,23,5,16,17,18,19,6,4,10,11,12,13,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:48NNN2CCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2;s1;s1;s7;s7;s3s10;s3s11;s8;s9;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.546804 0.000000 6.261866 4.191104 0.000000 1.437335 3.001949 6.508459 0.000000 2.466484 2.456138 6.401545 1.527179 0.000000 3.011293 1.424510 5.100351 2.558874 1.527344 0.000000 4.204372 1.420942 2.770162 4.047781 3.734488 2.495110 0.000000 1.471453 4.627330 6.829803 2.402572 3.779327 4.373311 5.102594 0.000000 1.471303 4.476298 7.179932 2.402637 2.888419 3.519971 5.175978 2.402582 0.000000 4.677383 2.438180 2.406017 4.822351 4.355125 2.910507 1.398638 5.665464 5.354575 0.000000 4.931980 2.438426 2.406024 4.752484 4.746307 3.735696 1.398548 5.510124 6.113388 2.429356 0.000000 5.723538 3.706934 1.347034 6.027118 5.714630 4.304131 2.400411 6.513691 6.427344 1.405094 2.764938 0.000000 5.925232 3.707086 1.347140 5.973474 6.006449 4.878019 2.400375 6.384230 7.047750 2.764998 1.405058 2.334285 0.000000 2.467597 4.489057 6.352391 2.858795 4.278997 4.704057 4.802976 1.519218 3.763601 5.617846 4.826880 6.330649 5.668993 0.000000 2.467484 5.423413 7.309315 3.749184 4.266167 4.549994 5.798717 2.875569 1.519291 5.703367 6.685998 6.536188 7.376838 4.273580 0.000000 4.617667 2.843317 3.681487 4.817557 4.063787 2.606716 2.450192 5.821760 4.914649 1.405809 3.725632 2.439792 4.170231 6.122048 5.238897 0.000000 5.124218 2.843661 3.681493 4.675404 4.867760 4.225696 2.450023 5.512872 6.458014 3.725578 1.405777 4.170140 2.439726 4.562517 7.211229 4.900012 0.000000 6.534469 4.836474 2.373174 6.994917 6.589844 5.149693 3.665396 7.362916 6.996884 2.398476 4.157251 1.392354 3.608009 7.366503 6.884606 2.772223 5.562491 0.000000 6.890451 4.836758 2.373275 6.900836 7.098017 6.102000 3.665384 7.128800 8.121370 4.157325 2.398517 3.608000 1.392368 6.174470 8.436897 5.562595 2.772268 4.746220 0.000000 5.614944 4.234912 4.168404 6.007889 5.253665 3.880350 3.716226 6.775588 5.668182 2.427250 4.856366 2.821580 4.996177 7.199448 5.694729 1.391649 6.133737 2.412337 6.354999 0.000000 6.233930 4.235256 4.168463 5.838556 6.186552 5.612287 3.716081 6.380014 7.629923 4.856347 2.427229 4.996118 2.821532 5.202481 8.302222 6.133762 1.391648 6.354942 2.412390 7.282879 0.000000 6.497731 5.058204 3.658910 6.997386 6.408379 4.992231 4.185121 7.488086 6.673754 2.786731 5.026859 2.435603 4.769782 7.760358 6.512354 2.402201 6.408971 1.397007 6.012355 1.389070 7.375816 0.000000 7.033816 5.058437 3.659116 6.853973 7.184997 6.417673 4.184993 7.135882 8.387229 5.026902 2.786690 4.769829 2.435649 5.976582 8.860912 6.409043 2.402070 6.012440 1.397199 7.375887 1.388884 7.205107 0.000000 2.105193 2.674012 6.057846 1.095003 2.115687 2.788437 3.637802 2.681944 3.370061 4.663401 4.066339 5.784119 5.333571 2.505058 4.566709 4.961840 3.755885 6.905294 6.123707 6.251543 4.843123 7.114666 5.929398 0.000000 2.100416 3.981856 7.583885 1.098485 2.143073 3.485126 5.103565 2.658500 2.705931 5.910430 5.742930 7.124888 6.991945 3.201044 4.120133 5.848821 5.501953 8.086015 7.846632 7.010698 6.580090 8.046842 7.678507 1.755467 0.000000 3.379120 2.698126 6.870600 2.126666 1.099514 2.140777 4.108568 4.527534 3.883583 4.914183 4.986068 6.281051 6.335227 4.808355 5.316929 4.727370 4.876764 7.243039 7.338412 5.973804 6.149682 7.124357 7.270786 2.369529 2.420099 0.000000 2.825805 3.392786 7.181908 2.191273 1.095466 2.169710 4.600201 4.175134 2.661584 4.987677 5.722097 6.353503 6.922716 4.972593 4.044869 4.406255 5.939637 7.060395 8.075635 5.410088 7.269640 6.670912 8.235654 3.049182 2.481620 1.736210 0.000000 3.989707 2.073546 5.567011 3.442650 2.083340 1.096341 3.068085 5.398421 4.254932 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5.041817 5.711826 5.178541 5.217057 3.134330 5.030044 5.848123 6.993290 4.318385 6.423330 5.566829 7.295778 3.836772 4.348829 2.603029 2.390071 0.000000 2.624562 2.119283 5.104922 2.695249 2.152669 1.103587 2.727065 3.599041 3.571633 2.900987 4.009866 4.205991 5.008785 3.524600 4.003048 2.674945 4.721303 4.977782 6.315891 3.789895 6.062315 4.817650 6.759899 2.946449 3.758831 3.079607 2.554959 1.797998 0.000000 2.105218 5.446295 6.701512 3.400649 4.601160 4.902361 5.571846 1.105075 2.534425 5.760163 6.071328 6.293168 6.610122 2.160187 2.716869 6.018849 6.482089 6.882152 7.463915 6.653111 7.332266 7.043587 7.796039 3.597212 3.836646 5.520417 4.822469 5.820285 4.172860 0.000000 2.163568 5.114814 6.707810 2.697041 4.207212 4.842117 5.365859 1.120081 2.912860 5.974903 5.563615 6.564423 6.259376 2.190749 3.857293 6.524251 5.585034 7.459288 6.898787 7.427311 6.287542 7.843581 6.922299 2.619751 2.814678 4.849400 4.663270 5.877741 4.467109 1.781127 0.000000 2.111168 4.988687 8.248538 2.521566 2.776284 3.776738 5.923286 3.399461 1.106168 6.384881 6.841931 7.546150 7.942293 4.633595 2.162484 6.178521 7.008962 8.278095 9.001467 7.075368 8.172611 8.074877 9.111271 3.599174 2.550361 3.575175 2.165346 4.236838 3.572463 3.610446 3.766569 0.000000 2.162136 5.861343 8.501573 2.930053 3.930000 4.927539 6.563213 2.669338 1.119910 7.052321 7.224304 7.987596 8.168088 4.185524 2.190550 7.089391 7.309548 8.727129 9.059518 7.932425 8.281080 8.702715 9.119747 3.746634 2.705211 4.673376 3.693757 5.637363 4.574897 2.645438 2.685911 1.780454 0.000000 4.214865 1.021146 4.817470 3.166926 2.553037 2.107736 2.050318 4.907443 5.401886 3.363711 2.569025 4.536178 4.013332 4.542662 6.411408 3.995919 2.497225 5.824151 4.972371 5.386420 3.847126 6.174838 4.916998 2.705271 3.880749 2.334178 3.567669 2.695819 2.947299 5.894404 5.260798 5.241415 6.065107 0.000000 2.864965 3.434261 4.166411 2.949975 3.938709 3.801055 3.149814 2.212998 4.306904 3.761540 3.146666 4.165487 3.699951 1.104576 5.061591 4.682860 3.502122 5.234788 4.459250 5.645402 4.285138 5.873568 4.719305 2.165204 3.719082 4.517365 4.795081 4.888027 3.458847 3.102362 2.572869 4.937383 4.674626 3.728448 0.000000 2.779897 3.918999 4.236343 3.571638 4.324223 3.861685 3.526388 2.184437 4.006490 3.458521 4.026454 3.794949 4.337159 1.103875 4.204277 3.975699 4.841808 4.442454 5.362114 4.611054 5.752141 4.804057 5.985746 3.267728 4.503542 5.201979 4.906412 4.799870 3.054695 2.515033 3.109885 4.763047 4.598174 4.583505 1.784439 0.000000 3.479477 5.077105 4.893994 4.148201 5.321801 5.220447 4.652160 2.183735 4.620175 4.861947 4.639327 4.919226 4.766984 1.105833 5.007924 5.641347 5.109361 5.642285 5.367181 6.283995 5.659189 6.266495 5.784631 3.630631 4.775247 6.047938 5.980305 6.266134 4.600235 2.482052 2.517632 5.528913 4.805902 5.479276 1.780054 1.793678 0.000000 2.836824 6.292536 8.016870 4.277858 5.010274 5.299277 6.627229 2.934469 2.206216 6.578353 7.476117 7.291405 8.107021 3.994845 1.104666 6.356489 8.021787 7.627661 9.157624 6.780063 9.056736 7.392275 9.591294 4.910264 4.666151 6.046870 4.760783 5.911946 4.465935 2.141142 3.634713 3.099693 2.572434 6.866584 4.899337 3.876565 4.467566 0.000000 2.779404 5.466409 7.748190 3.974311 4.132574 4.229857 5.980477 3.602375 2.183268 5.858085 7.089201 6.811432 7.868875 4.458686 1.104018 5.332070 7.720888 7.128108 9.085981 5.778151 8.928700 6.668676 9.560780 4.766030 4.536900 5.204250 3.669216 4.578465 3.424924 3.266779 4.473865 2.510423 3.108277 6.120573 5.136762 4.079901 5.238015 1.784341 0.000000 3.478460 6.815207 9.268915 4.613300 5.023227 5.569032 7.449924 4.142334 2.188409 7.503763 8.434407 8.444105 9.269982 5.389552 1.106106 7.082997 8.866125 8.822903 10.380065 7.572500 9.996494 8.427717 10.713258 5.523678 4.770150 5.967825 4.409247 5.950290 4.937469 3.625672 4.672772 2.495581 2.514201 7.302313 6.116952 5.303381 6.021126 1.783754 1.796745 0.000000 4.815650 2.733736 4.676741 4.824086 3.963389 2.451141 2.800334 5.608285 5.687178 2.197273 4.219696 3.479532 4.932917 5.129924 5.810439 1.091973 5.270402 3.923363 6.356478 2.143585 6.586343 3.435562 7.055634 4.873067 5.872109 4.565697 4.282403 2.199356 2.220770 6.085272 6.532512 5.605326 6.740380 3.680990 4.967721 4.370695 6.068675 6.214285 4.965645 6.675428 0.000000 5.097834 2.625810 4.690792 3.992105 3.988134 3.854260 2.813828 5.339866 6.411239 4.237483 2.212111 4.951155 3.489706 4.755621 7.553053 5.294638 1.097588 6.380525 3.925980 6.611616 2.136943 7.082645 3.431768 3.108619 4.466464 3.627207 5.078011 4.571006 4.488841 6.414773 5.395934 6.428467 6.837779 1.885547 3.697616 5.089801 5.422276 7.836074 7.447730 8.484836 5.266522 0.000000 7.501001 5.915418 2.563533 7.859605 7.856517 6.540549 4.649327 7.222708 8.708283 3.470755 4.836721 2.164051 3.931345 5.870122 8.608201 3.926625 6.222634 1.094376 4.825722 3.454909 6.786598 2.179722 6.184393 7.332348 8.934837 8.469932 8.518853 6.915446 5.986976 7.482854 8.053888 9.195571 9.511432 6.697402 5.799645 5.052397 6.003809 8.338525 7.996305 9.646003 5.016907 7.033866 0.000000 7.905357 5.882223 2.568152 7.630687 7.971781 7.164190 4.656200 7.358287 9.387559 4.845010 3.465885 3.934206 2.163639 5.912468 9.979554 6.222951 3.923229 4.825579 1.094422 6.778493 3.454709 6.179367 2.179953 6.632565 8.395332 8.128505 9.002506 7.872509 7.115075 8.059129 7.617229 9.862674 9.854163 6.002260 5.190794 5.896961 5.823483 9.756799 9.755838 11.079585 7.011053 5.020095 4.607631 0.000000 6.442942 5.070371 5.313174 6.870251 6.214263 4.785369 4.700172 6.982558 7.144606 3.462112 5.927216 3.949158 6.118516 6.366781 6.759127 2.159292 7.219277 3.433453 7.517142 1.095494 8.394705 2.195416 8.526275 6.937689 7.949233 6.949392 6.365064 4.525739 4.199352 7.139675 8.043462 7.230004 8.220232 6.053788 6.488789 5.346379 7.081232 6.941700 5.765493 7.549527 2.463490 7.447980 4.359669 7.868275 0.000000 6.997469 4.963013 5.319625 5.999853 6.322048 6.249908 4.701657 6.822042 8.347585 5.931646 3.462597 6.125173 3.951039 6.034330 9.513330 7.222748 2.162232 7.528654 3.434264 8.397900 1.095513 8.535996 2.195063 4.970679 6.286568 5.933501 7.414139 6.998709 6.751814 7.865708 6.626857 8.517148 8.577010 4.322312 4.943140 6.545396 6.311044 9.619839 9.532347 10.468543 7.422185 2.450315 7.881817 4.360696 9.356476 0.000000 7.607300 6.304158 4.556231 8.153310 7.858631 6.436399 5.406056 7.671747 8.514239 3.965988 6.185645 3.461866 5.770232 6.664775 8.085597 3.440193 7.618857 2.161719 6.952409 2.195521 8.505932 1.095822 8.211934 7.951982 9.268534 8.603473 8.227463 6.493224 5.752221 7.748674 8.692853 8.867389 9.473712 7.258304 6.822803 5.619081 7.035220 7.941694 7.241724 8.981992 4.329845 8.174833 2.525755 6.950078 2.523045 9.575659 0.000000 8.230522 6.230460 4.561863 7.586769 8.015129 7.600250 5.411553 7.734777 9.686565 6.191361 3.963671 5.774381 3.462532 6.556105 10.608772 7.618076 3.439236 6.957281 2.162823 8.499870 2.194012 8.212022 1.095661 6.495655 8.073368 7.876467 9.118509 8.369050 7.833027 8.621390 7.666265 10.058056 9.967466 5.930813 5.601559 6.909598 6.515585 10.497734 10.560249 11.654398 8.145692 4.322790 6.956926 2.526675 9.563834 2.521753 9.113887 0.000000 0.3178829 0.1926639 0.1492437 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= 270 270 270 271 271 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 17766 NPrTT= 89811 LenC2= 15798 LenP2D= 49266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.56D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 270 270 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -939.611335167350 -939.764022739701 -0.152687572351 -939.881834962800 -0.117812223100 -937.651578763985 2.230256198816 -939.650095798894 -1.998517034909 -939.993375803875 -0.343280004981 -940.024680718596 -0.031304914721 -940.032823978253 -0.008143259656 -940.033645189858 -0.000821211606 -940.033664276037 -0.000019086179 -940.033671036691 -0.000006760653 -940.033770452330 -0.000099415639 -940.033780620594 -0.000010168264 -940.033779456706 0.000001163887 -940.033780732375 -0.000001275669 -940.033780786112 -0.000000053737 -940.033780788780 -0.000000002668 -940.033780788975 -0.000000000194 -940.033780789031 -0.000000000056 -940.033780789 19 9.371041572316e+02 -6.041766457861e+03 2.236054352690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91102025e+00 -5.12698376e-01 -1.03260526e+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 48 7 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 1 -0.003031885 0.010001550 0.015853437 0.033191776 0.004708334 0.026855208 0.029925699 0.007614271 0.022802991 0.004994311 -0.000251508 -0.020907435 0.000431410 -0.019288508 -0.016384474 -0.044033039 -0.011574324 -0.012826051 -0.042443110 -0.011134620 -0.036691362 0.019108864 -0.002470852 0.006606503 0.009215585 0.011578529 0.009132303 -0.027053182 -0.005326367 -0.014856063 -0.015153033 -0.011679965 -0.017275588 0.007646547 -0.013174208 0.008743467 0.002498458 0.016859538 0.003858553 0.001307083 -0.011875023 0.003813819 -0.008684193 0.006672670 0.007549400 0.008307762 0.055478138 -0.007704485 0.002220255 -0.022370196 -0.002446553 0.008511901 0.039964926 0.014166375 0.027091069 -0.030531428 0.013051971 -0.010051763 -0.003258397 -0.007438113 -0.021624334 -0.007096817 -0.017390686 0.022940973 0.001641261 0.021476056 0.022031329 0.012341913 0.018111095 0.004219496 -0.003687196 0.005390382 -0.013415714 -0.008504856 -0.005452137 -0.001828057 -0.005798449 -0.007610978 -0.002099910 0.006090538 0.000714327 -0.000508420 0.014694865 -0.000622056 0.010813803 0.004225070 0.001975060 -0.002658372 0.007192986 0.002351108 -0.014164158 -0.004745925 -0.002377984 0.003688184 0.000473041 -0.008801894 -0.013208396 -0.005690835 -0.004635303 -0.000480436 -0.006689263 -0.001481005 0.001353888 -0.004225414 -0.005055699 0.004408319 0.003789592 -0.001173988 -0.000607291 -0.004127350 0.005531762 -0.001265596 -0.002828632 0.005533599 0.005839524 -0.000715534 0.000509222 -0.004054602 0.005856063 -0.000032446 -0.003928711 -0.014239407 -0.004269232 -0.006824115 0.000987211 -0.003391433 0.004573747 -0.003700764 0.001899811 0.001866686 0.005345522 0.002352699 -0.004570654 0.003671867 -0.002921373 -0.001624738 -0.006154186 -0.002310857 0.002563556 0.005808470 0.003347106 0.004563479 -0.003856330 0.002430939 0.055478138 0.013507048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -940.092964747134 -940.093023823462 -0.000059076329 -940.093024409747 -0.000000586285 -940.093004202117 0.000020207630 -940.093008814280 -0.000004612163 -940.093004075371 0.000004738909 -940.093009353745 -0.000005278374 -940.093009586870 -0.000000233125 -940.093009589779 -0.000000002909 -940.093009590159 -0.000000000380 -940.093009590184 -0.000000000025 -940.093009590245 -0.000000000061 -940.093009590 12 9.351545018547e+02 -5.981037665734e+03 2.206872699268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.025436 -13.987379 -13.969912 -9.961982 -9.936085 -9.930778 -9.929772 -9.923517 -9.920728 -9.915490 -9.915440 -9.914141 -9.911669 -9.909525 -9.906395 -9.904367 -9.902916 -9.901519 -9.900115 -9.896577 -9.892994 -9.883915 -9.874173 -0.870752 -0.844383 -0.834449 -0.770272 -0.753762 -0.727690 -0.695269 -0.684312 -0.680414 -0.670602 -0.655748 -0.644413 -0.612232 -0.587084 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1.400224 1.900528 1.564253 1.641524 1.502056 1.470444 1.442000 1.643132 1.604232 1.303256 1.000944 1.146748 1.026126 1.171392 1.391485 1.180002 1.611222 1.718157 1.261482 1.202073 1.283022 1.308145 1.207733 1.185423 1.258000 1.170349 1.312427 1.190001 1.139132 1.431975 1.212621 1.233490 1.060982 1.360237 1.239006 1.378868 1.240166 1.314981 1.348090 1.191803 1.353847 1.377005 1.412493 1.465491 1.385755 1.089142 1.316585 1.379655 1.868295 1.280020 1.370567 1.259891 1.178556 1.478981 1.578894 1.492988 1.328438 1.501091 1.429827 1.454776 1.622121 1.597690 1.606754 1.567091 1.604374 1.635877 1.631178 1.803034 1.640343 1.832425 1.807176 1.722617 1.978847 1.974837 1.915696 1.763805 1.644440 2.128647 2.291203 2.026749 1.652294 1.721074 1.842977 1.778879 2.132101 2.146066 1.988721 1.773747 2.164707 2.202509 1.878725 1.885726 2.133747 2.272458 2.007884 1.986655 2.218063 1.745466 1.962052 2.182121 1.864709 2.270825 2.281956 2.120419 2.192836 1.996810 1.962705 1.637820 1.944717 1.943581 2.106518 2.772154 2.817176 2.060449 2.398929 2.411753 2.583290 2.626423 2.908307 2.244313 2.496031 2.292116 2.390345 2.304803 2.277538 2.464231 2.351715 2.366462 2.601100 2.647211 2.847762 2.728437 2.868415 2.934179 2.816757 2.913627 2.905411 2.929588 2.893513 2.911849 2.828474 2.872293 2.786255 2.881586 2.888006 2.872061 2.731986 2.640813 2.651131 2.667766 2.661261 2.704598 2.757166 2.717936 2.668828 2.725103 2.659974 2.599222 2.766428 2.727381 2.887782 2.699070 2.708715 3.031566 2.703591 2.798061 2.792177 2.909739 2.836252 2.764561 2.979402 2.820905 2.795319 3.067557 3.160712 3.895860 4.008545 3.736567 57.412895 57.406687 57.404076 57.410518 57.410239 57.410245 57.399329 57.398381 57.401071 57.411891 57.398307 57.387333 57.380845 57.385193 57.398181 57.401575 57.406219 57.396363 57.383727 57.379006 80.070643 80.072606 80.067002 9.351545018547D+02 PT11728.900S 2017-07-20T16:06:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N 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 H -0.055209 -0.411021 -0.010280 -0.332419 -0.580502 -0.380989 0.323706 -0.311057 -0.324234 0.153072 0.232227 -0.057673 -0.083440 -0.745103 -0.741508 -0.205421 -0.376399 -0.335366 -0.326063 -0.388675 -0.293519 -0.229338 -0.238414 0.217309 0.191818 0.206912 0.232555 0.209818 0.283709 0.231865 0.178193 0.214240 0.188313 0.289750 0.217378 0.247688 0.220261 0.224683 0.241713 0.215015 0.251447 0.193615 0.264179 0.265299 0.232488 0.232541 0.232042 0.234789 0.00000 -9.93078 -9.92977 -9.92352 -9.92073 -9.91549 -9.91544 -9.91414 -9.91167 -9.90952 -9.90639 -9.90437 -9.90292 -9.90152 -9.90012 -9.89658 -9.89299 -9.88392 -9.87417 -0.87075 -0.84438 -0.83445 -0.77027 -0.75376 -0.72769 -0.69527 -0.68431 -0.68041 -0.67060 -0.65575 -0.64441 -0.61223 -0.58708 -0.56664 -0.55792 -0.55045 -0.53833 -0.52807 -0.50311 -0.49760 -0.47824 -0.46616 -0.43959 -0.42904 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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 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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 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 N 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|48 H 1S|2S 1.15941 0.83090 0.82869 0.76685 0.97319 1.13672 0.89335 0.14054 0.33376 0.05220 1.15908 0.83121 0.81159 0.75081 0.98297 1.05402 1.08004 0.17099 0.28049 0.29353 1.15975 0.83025 0.88219 0.78222 1.01123 0.91378 1.00108 0.27075 -0.07561 0.27819 1.17434 0.81420 0.73067 0.63549 0.93274 0.86859 0.82417 0.18874 0.13963 0.04190 1.17432 0.81413 0.72417 0.64647 0.88871 0.88169 0.88342 0.17821 0.13786 0.13736 1.17432 0.81422 0.73109 0.64789 0.76875 0.88860 0.97493 0.04923 0.11542 0.20138 1.17439 0.81381 0.76285 0.33942 0.82580 0.93941 0.79518 0.04804 -0.09810 0.09236 1.17436 0.81424 0.73386 0.61460 0.89423 0.90525 0.82050 0.09578 0.16733 0.09884 1.17436 0.81425 0.73413 0.61496 0.79340 0.89848 0.92820 0.07533 0.12137 0.16004 1.17428 0.81382 0.74613 0.45180 0.86003 0.90020 0.86548 0.06521 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0.75455 0.54659 0.85415 0.92554 0.82540 0.12615 0.09556 0.12136 0.51637 0.27053 0.51309 0.28820 0.51222 0.29223 0.51304 0.27560 0.51635 0.27699 0.50713 0.21686 0.51810 0.28014 0.51277 0.30241 0.51875 0.28181 0.51241 0.29765 0.50198 0.21046 0.51281 0.26547 0.50836 0.26171 0.50911 0.28261 0.51223 0.27539 0.50911 0.26719 0.50949 0.28371 0.52103 0.22992 0.52056 0.29374 0.51277 0.22440 0.51258 0.22326 0.51658 0.25908 0.51644 0.25890 0.51599 0.25612 0.51575 0.25507 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N 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 H -0.115609 -0.414742 -0.053816 -0.350471 -0.466350 -0.365840 0.306848 -0.318980 -0.314527 0.223857 0.240700 -0.100091 -0.106771 -0.665709 -0.673304 -0.309538 -0.354960 -0.322077 -0.314624 -0.299046 -0.287985 -0.234645 -0.237851 0.213096 0.198706 0.195554 0.211360 0.206662 0.276016 0.201761 0.184820 0.199436 0.189943 0.287560 0.221712 0.229927 0.208283 0.212381 0.223694 0.206807 0.249043 0.185709 0.262838 0.264157 0.224338 0.224656 0.227898 0.229176 0.00000 -1.88631128e+00 -4.73349860e-01 -9.44624700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7945 -1.2031 -2.4010 5.4954 -137.6448 -125.9946 -134.4496 -2.0613 3.7518 3.4799 -4.9485 6.7017 -1.7532 -2.0613 3.7518 3.4799 10.9097 40.3478 -8.6258 46.9042 -6.7830 6.1177 4.8154 7.7882 -3.5849 7.2930 -6087.0038 -3028.2645 -1367.1267 44.8832 31.5964 48.6424 -107.4181 0.0173 -178.1159 -1520.9670 -1253.5765 -764.3386 -79.9249 54.2074 66.9789 0 -940.0930096 3.581E-9 1.849E-5 -3.6790758,4.9825565,-1.3034807,-1.5325024,2.7893354,2.5872123 C01 [X(C20H25N3)] -1.8863113 -0.4733499 -0.9446247 @ -0.000006118 -0.000038770 -0.000031588 0.000043062 -0.000012935 -0.000061926 -0.000003727 0.000005685 -0.000004079 -0.000026078 0.000048961 0.000084374 0.000026827 -0.000009610 -0.000030387 -0.000069773 0.000027365 0.000034952 0.000020204 -0.000034919 0.000058512 -0.000026684 0.000028831 -0.000021751 0.000040423 -0.000000929 0.000009405 0.000002246 0.000028709 -0.000014196 -0.000027831 0.000031894 -0.000014805 0.000003470 -0.000016815 0.000002175 0.000014801 -0.000011642 0.000019421 0.000013587 -0.000010905 -0.000028578 0.000004749 0.000008327 -0.000020718 -0.000021057 -0.000019647 0.000011117 -0.000006508 -0.000027307 -0.000001740 0.000019155 -0.000005263 0.000004374 -0.000001483 0.000026185 0.000014005 -0.000000467 0.000002729 -0.000000976 -0.000000287 0.000001497 0.000005901 -0.000001834 0.000004074 0.000007325 -0.000001791 -0.000005578 0.000001220 0.000009637 -0.000004551 0.000002207 -0.000002637 -0.000020865 -0.000018845 0.000002614 -0.000003326 -0.000005092 0.000001764 0.000015342 0.000009579 0.000005985 -0.000006582 -0.000006595 0.000002710 -0.000004056 -0.000008476 0.000005190 -0.000003364 0.000002276 0.000000506 -0.000007059 -0.000008248 0.000003216 -0.000009453 -0.000003938 -0.000020504 -0.000007156 -0.000006025 0.000003120 0.000003646 0.000008823 -0.000007314 0.000000973 -0.000004160 0.000002274 0.000002502 0.000006573 -0.000008157 0.000002042 0.000009828 -0.000005557 0.000004107 -0.000007309 -0.000004102 0.000004813 -0.000000707 -0.000006851 0.000001835 -0.000002323 0.000016963 0.000015441 -0.000015104 0.000014178 -0.000001618 0.000003589 -0.000002193 0.000009883 -0.000000389 0.000000299 -0.000012637 0.000003461 -0.000003553 0.000002984 0.000003209 0.000001811 -0.000003722 0.000004048 -0.000003850 0.000001932 0.000001948 -0.000000432 -0.000001047 0.000009635 282.23409999999984 AuxInfo=1/0/N:14,15,8,9,20,21,22,23,5,16,17,18,19,6,4,10,11,12,13,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:48NNN2CCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2;s1;s1;s7;s7;s3s10;s3s11;s8;s9;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000146742 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H25N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 282.23409999999984 0 1 AuxInfo=1/0/N:14,15,8,9,20,21,22,23,5,16,17,18,19,6,4,10,11,12,13,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:48NNN2CCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2;s1;s1;s7;s7;s3s10;s3s11;s8;s9;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11019.inp" -scrdir="/scratch/" chk=000146742-Freq.chk nprocshared=8 mem=21GB #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 000146742 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 14 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 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000056 0.087072 0.024954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1898.9174397571 280 652 280 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:14,15,8,9,20,21,22,23,5,16,17,18,19,6,4,10,11,12,13,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:48NNN2CCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2;s1;s1;s7;s7;s3s10;s3s11;s8;s9;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.854905 0.000000 6.402717 4.300859 0.000000 1.485636 3.132684 6.361781 0.000000 2.517514 2.486418 6.465953 1.548419 0.000000 3.078517 1.478946 5.350592 2.575496 1.544393 0.000000 4.427268 1.389999 2.913026 3.998966 3.712535 2.584807 0.000000 1.491455 4.558782 6.107120 2.484769 3.797802 4.163261 4.747912 0.000000 1.489950 5.069840 7.818214 2.472148 3.201280 4.007692 5.786059 2.478728 0.000000 4.904219 2.489440 2.503317 4.864859 4.545448 3.169040 1.441209 5.158999 6.168491 0.000000 5.159938 2.444266 2.496044 4.602393 4.619492 3.808127 1.448547 5.168562 6.612661 2.477389 0.000000 5.861940 3.787346 1.371039 5.955436 5.868355 4.577638 2.488192 5.784398 7.176664 1.461394 2.811610 0.000000 6.100141 3.760787 1.371606 5.781810 5.936439 5.024372 2.494743 5.837102 7.574231 2.819006 1.456229 2.340967 0.000000 2.533932 4.097049 4.676353 3.167077 4.246548 4.130415 3.845294 1.539927 3.824164 4.141548 4.074819 4.495155 4.486689 0.000000 2.528522 5.878274 8.171969 3.806641 4.305094 4.717820 6.422281 3.173717 1.540820 6.467835 7.382717 7.374230 8.179822 4.328343 0.000000 5.060527 3.011663 3.769912 5.190453 4.599171 3.091494 2.544361 5.576604 6.078083 1.440089 3.826682 2.485615 4.247780 4.829246 6.136600 0.000000 5.439336 2.913198 3.766908 4.563909 4.677934 4.280350 2.542360 5.458883 6.854452 3.824384 1.437620 4.244555 2.481967 4.581014 7.866364 5.073949 0.000000 6.682626 4.982363 2.396652 7.006199 6.887135 5.523280 3.800917 6.575610 7.866240 2.498591 4.251962 1.440444 3.645951 5.321672 7.792923 2.832905 5.684020 0.000000 7.102705 4.937365 2.399995 6.697872 7.001485 6.264695 3.807068 6.667889 8.592561 4.258379 2.493877 3.647498 1.439851 5.305369 9.291993 5.684174 2.829378 4.794849 0.000000 6.005580 4.401294 4.220270 6.367281 5.842457 4.371836 3.811034 6.404045 6.901848 2.472189 4.943502 2.854492 5.045292 5.610044 6.673117 1.393431 6.285519 2.446191 6.436026 0.000000 6.526679 4.307989 4.224660 5.671055 5.958250 5.662531 3.814271 6.324778 7.947419 4.947608 2.472282 5.049367 2.855596 5.368140 8.992232 6.287929 1.395188 6.443065 2.446053 7.406808 0.000000 6.746014 5.230429 3.681269 7.183908 6.881739 5.448254 4.310375 6.849598 7.746237 2.870320 5.119464 2.467743 4.804802 5.814722 7.478050 2.453508 6.547342 1.390880 6.062453 1.434727 7.477314 0.000000 7.295595 5.159572 3.685915 6.662138 7.020042 6.533407 4.315909 6.892012 8.765450 5.124886 2.868097 4.808047 2.468402 5.701203 9.660630 6.547514 2.452196 6.066306 1.391543 7.472310 1.433810 7.267615 0.000000 2.111301 2.780426 5.590008 1.105304 2.172751 2.781100 3.409394 2.521537 3.385983 4.436358 3.727920 5.383758 4.878939 2.717602 4.626722 5.059265 3.584871 6.555816 5.685543 6.281052 4.619285 6.937539 5.589995 0.000000 2.165483 4.058253 7.339488 1.118637 2.188360 3.527941 4.992035 2.992178 2.636950 5.948625 5.448456 7.020781 6.653119 3.928743 4.152935 6.290183 5.166756 8.103098 7.436600 7.475610 6.141317 8.302050 7.229380 1.782368 0.000000 3.464707 2.684388 6.856573 2.187281 1.111283 2.194114 4.018668 4.629331 4.106421 5.063569 4.735055 6.386234 6.150900 5.015859 5.323347 5.233749 4.506980 7.513884 7.095899 6.551570 5.724183 7.589119 6.928871 2.551614 2.449257 0.000000 2.756572 3.414688 7.358782 2.187762 1.107086 2.160896 4.631576 4.213263 2.905329 5.271092 5.656224 6.631323 6.938125 4.908694 3.876198 5.054393 5.778346 7.512242 8.055665 6.173937 7.064863 7.324702 8.118393 3.090871 2.568645 1.772585 0.000000 3.977692 2.143353 5.944811 3.513110 2.180855 1.109547 3.217443 5.169497 4.659917 3.582058 4.524188 5.041817 5.711826 5.178541 5.217057 3.134330 5.030044 5.848124 6.993290 4.318385 6.423330 5.566829 7.295778 3.836772 4.348829 2.603029 2.390070 0.000000 2.624561 2.119283 5.104922 2.695250 2.152668 1.103587 2.727065 3.599040 3.571633 2.900988 4.009866 4.205991 5.008784 3.524600 4.003048 2.674944 4.721303 4.977782 6.315892 3.789895 6.062315 4.817650 6.759899 2.946449 3.758831 3.079607 2.554959 1.797998 0.000000 2.105218 5.446295 6.701512 3.400648 4.601159 4.902361 5.571846 1.105075 2.534425 5.760163 6.071328 6.293168 6.610122 2.160187 2.716868 6.018849 6.482090 6.882151 7.463915 6.653111 7.332266 7.043588 7.796039 3.597212 3.836646 5.520416 4.822469 5.820285 4.172860 0.000000 2.163568 5.114814 6.707809 2.697040 4.207212 4.842116 5.365859 1.120082 2.912860 5.974903 5.563615 6.564423 6.259375 2.190749 3.857293 6.524250 5.585034 7.459288 6.898787 7.427311 6.287541 7.843581 6.922298 2.619751 2.814677 4.849400 4.663271 5.877741 4.467109 1.781128 0.000000 2.111168 4.988687 8.248538 2.521566 2.776284 3.776737 5.923287 3.399462 1.106168 6.384881 6.841931 7.546149 7.942293 4.633595 2.162484 6.178521 7.008963 8.278095 9.001467 7.075368 8.172611 8.074878 9.111271 3.599174 2.550360 3.575175 2.165346 4.236838 3.572464 3.610446 3.766569 0.000000 2.162137 5.861342 8.501573 2.930052 3.930000 4.927539 6.563214 2.669338 1.119910 7.052322 7.224305 7.987595 8.168087 4.185524 2.190550 7.089391 7.309548 8.727129 9.059519 7.932425 8.281080 8.702715 9.119747 3.746633 2.705211 4.673375 3.693757 5.637363 4.574897 2.645438 2.685912 1.780453 0.000000 4.214865 1.021147 4.817471 3.166926 2.553036 2.107736 2.050319 4.907443 5.401886 3.363712 2.569025 4.536178 4.013332 4.542662 6.411408 3.995919 2.497225 5.824151 4.972372 5.386421 3.847126 6.174838 4.916998 2.705271 3.880749 2.334177 3.567669 2.695819 2.947299 5.894403 5.260797 5.241415 6.065107 0.000000 2.864965 3.434261 4.166411 2.949975 3.938709 3.801055 3.149814 2.212998 4.306904 3.761539 3.146666 4.165486 3.699950 1.104575 5.061591 4.682859 3.502122 5.234787 4.459250 5.645401 4.285138 5.873568 4.719304 2.165204 3.719082 4.517365 4.795082 4.888027 3.458847 3.102362 2.572869 4.937383 4.674626 3.728447 0.000000 2.779897 3.919000 4.236342 3.571638 4.324223 3.861686 3.526389 2.184436 4.006491 3.458521 4.026454 3.794949 4.337159 1.103875 4.204277 3.975698 4.841808 4.442454 5.362114 4.611054 5.752141 4.804057 5.985746 3.267728 4.503542 5.201979 4.906413 4.799870 3.054695 2.515033 3.109885 4.763047 4.598174 4.583505 1.784438 0.000000 3.479476 5.077105 4.893994 4.148201 5.321801 5.220446 4.652161 2.183734 4.620175 4.861947 4.639326 4.919226 4.766983 1.105833 5.007923 5.641346 5.109361 5.642285 5.367181 6.283994 5.659188 6.266495 5.784631 3.630631 4.775246 6.047937 5.980305 6.266134 4.600235 2.482052 2.517632 5.528913 4.805902 5.479276 1.780054 1.793678 0.000000 2.836824 6.292536 8.016870 4.277858 5.010274 5.299276 6.627230 2.934469 2.206216 6.578353 7.476117 7.291405 8.107020 3.994845 1.104665 6.356489 8.021787 7.627660 9.157624 6.780062 9.056736 7.392276 9.591294 4.910264 4.666151 6.046870 4.760784 5.911946 4.465934 2.141142 3.634714 3.099693 2.572434 6.866584 4.899337 3.876565 4.467566 0.000000 2.779404 5.466409 7.748190 3.974311 4.132575 4.229857 5.980477 3.602375 2.183269 5.858085 7.089201 6.811431 7.868874 4.458686 1.104018 5.332069 7.720888 7.128107 9.085981 5.778151 8.928700 6.668676 9.560780 4.766030 4.536900 5.204251 3.669217 4.578465 3.424924 3.266778 4.473865 2.510424 3.108278 6.120573 5.136762 4.079901 5.238014 1.784341 0.000000 3.478460 6.815206 9.268914 4.613300 5.023226 5.569031 7.449924 4.142334 2.188408 7.503763 8.434407 8.444104 9.269981 5.389552 1.106106 7.082996 8.866125 8.822903 10.380065 7.572500 9.996493 8.427717 10.713257 5.523677 4.770150 5.967824 4.409247 5.950289 4.937468 3.625672 4.672773 2.495580 2.514201 7.302313 6.116952 5.303381 6.021126 1.783754 1.796745 0.000000 4.815650 2.733736 4.676741 4.824087 3.963389 2.451141 2.800335 5.608285 5.687178 2.197274 4.219697 3.479532 4.932917 5.129925 5.810439 1.091973 5.270403 3.923363 6.356478 2.143585 6.586343 3.435562 7.055634 4.873068 5.872109 4.565697 4.282403 2.199356 2.220770 6.085272 6.532512 5.605326 6.740380 3.680991 4.967721 4.370695 6.068675 6.214285 4.965645 6.675428 0.000000 5.097833 2.625810 4.690792 3.992105 3.988134 3.854260 2.813828 5.339866 6.411240 4.237483 2.212111 4.951155 3.489706 4.755621 7.553053 5.294637 1.097588 6.380524 3.925979 6.611616 2.136943 7.082645 3.431767 3.108619 4.466464 3.627207 5.078011 4.571006 4.488840 6.414773 5.395933 6.428467 6.837779 1.885547 3.697615 5.089801 5.422275 7.836074 7.447730 8.484836 5.266522 0.000000 7.501001 5.915419 2.563533 7.859606 7.856517 6.540550 4.649327 7.222708 8.708283 3.470754 4.836720 2.164051 3.931345 5.870122 8.608201 3.926625 6.222635 1.094376 4.825722 3.454908 6.786598 2.179722 6.184394 7.332348 8.934837 8.469932 8.518853 6.915446 5.986976 7.482854 8.053888 9.195571 9.511432 6.697403 5.799644 5.052397 6.003809 8.338525 7.996305 9.646003 5.016907 7.033866 0.000000 7.905357 5.882224 2.568153 7.630687 7.971781 7.164191 4.656200 7.358287 9.387560 4.845010 3.465885 3.934207 2.163640 5.912468 9.979554 6.222952 3.923229 4.825580 1.094422 6.778493 3.454708 6.179367 2.179953 6.632566 8.395332 8.128505 9.002506 7.872510 7.115075 8.059130 7.617229 9.862674 9.854163 6.002260 5.190794 5.896961 5.823484 9.756799 9.755838 11.079585 7.011054 5.020094 4.607632 0.000000 6.442942 5.070371 5.313174 6.870251 6.214263 4.785369 4.700172 6.982558 7.144606 3.462112 5.927216 3.949158 6.118516 6.366782 6.759127 2.159292 7.219278 3.433453 7.517142 1.095495 8.394705 2.195416 8.526275 6.937690 7.949233 6.949393 6.365064 4.525739 4.199352 7.139675 8.043462 7.230004 8.220232 6.053789 6.488789 5.346379 7.081232 6.941700 5.765493 7.549527 2.463490 7.447980 4.359669 7.868276 0.000000 6.997468 4.963014 5.319626 5.999853 6.322048 6.249908 4.701658 6.822042 8.347586 5.931647 3.462597 6.125174 3.951040 6.034330 9.513330 7.222748 2.162232 7.528655 3.434265 8.397901 1.095514 8.535997 2.195063 4.970679 6.286568 5.933501 7.414139 6.998709 6.751814 7.865709 6.626856 8.517148 8.577010 4.322312 4.943140 6.545396 6.311044 9.619839 9.532347 10.468543 7.422186 2.450315 7.881818 4.360697 9.356477 0.000000 7.607300 6.304158 4.556231 8.153311 7.858631 6.436399 5.406056 7.671746 8.514239 3.965988 6.185645 3.461866 5.770232 6.664775 8.085597 3.440194 7.618857 2.161719 6.952410 2.195521 8.505933 1.095822 8.211935 7.951983 9.268534 8.603473 8.227463 6.493225 5.752221 7.748674 8.692853 8.867389 9.473712 7.258305 6.822803 5.619081 7.035219 7.941694 7.241723 8.981991 4.329845 8.174833 2.525755 6.950079 2.523045 9.575660 0.000000 8.230521 6.230460 4.561863 7.586768 8.015128 7.600250 5.411552 7.734777 9.686564 6.191360 3.963671 5.774380 3.462532 6.556104 10.608771 7.618076 3.439235 6.957281 2.162822 8.499869 2.194012 8.212022 1.095660 6.495654 8.073368 7.876467 9.118509 8.369050 7.833027 8.621390 7.666264 10.058056 9.967465 5.930812 5.601558 6.909597 6.515585 10.497733 10.560249 11.654397 8.145692 4.322790 6.956926 2.526674 9.563834 2.521753 9.113887 0.000000 C20H25N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:14,15,8,9,20,21,22,23,5,16,17,18,19,6,4,10,11,12,13,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:48NNN2CCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s2;s1;s1;s7;s7;s3s10;s3s11;s8;s9;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3178828 0.1926639 0.1492437 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= 17766 NPrTT= 89811 LenC2= 15798 LenP2D= 49266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.56D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 269 270 271 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -939.706534773520 -939.844992567879 -0.138457794359 -939.926218876944 -0.081226309066 -939.095201396343 0.831017480602 -939.998501327284 -0.903299930941 -940.087310623361 -0.088809296077 -940.091979668162 -0.004669044801 -940.092715084629 -0.000735416467 -940.092872579012 -0.000157494383 -940.092877213514 -0.000004634502 -940.092943689800 -0.000066476286 -940.092943689677 0.000000000123 -940.092943846436 -0.000000156759 -940.092944184886 -0.000000338450 -940.092944273157 -0.000000088271 -940.092944278142 -0.000000004984 -940.092944278326 -0.000000000184 -940.092944278334 -0.000000000008 -940.092944278335 -0.000000000001 -940.092944278 19 9.351549339740e+02 -5.981038216308e+03 2.206872898299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189584. IVT= 258234 IEndB= 258234 NGot= 2818572288 MDV= 2044476585 LenX= 2044476585 LenY= 2044397744 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945369. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 9.38D+02 1.78D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.25D+02 2.49D+00. 144 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 9.80D-01 8.55D-02. 144 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 4.81D-04 1.65D-03. 76 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.09D-08 1.11D-05. 7 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 9.89D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 3.69D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 661 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.244 31.349 323.849 53.015 -9.751 183.193 472.441 68.668 688.387 184.335 -41.965 380.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4713.300S 2017-07-20T16:16:39.000+02:00 -14.02544 -13.98739 -13.96991 -9.96198 -9.93608 -9.93076 -9.92976 -9.92351 -9.92073 -9.91549 -9.91543 -9.91413 -9.91166 -9.90952 -9.90639 -9.90436 -9.90291 -9.90151 -9.90011 -9.89657 -9.89299 -9.88392 -9.87417 -0.87075 -0.84438 -0.83445 -0.77027 -0.75376 -0.72769 -0.69527 -0.68431 -0.68041 -0.67060 -0.65575 -0.64441 -0.61223 -0.58708 -0.56663 -0.55793 -0.55045 -0.53832 -0.52807 -0.50311 -0.49760 -0.47824 -0.46616 -0.43959 -0.42904 -0.42603 -0.42192 -0.41306 -0.41114 -0.40393 -0.39651 -0.39305 -0.38377 -0.37586 -0.37208 -0.36786 -0.36269 -0.35858 -0.34821 -0.33484 -0.33284 -0.32853 -0.32321 -0.31870 -0.31643 -0.31129 -0.30600 -0.30554 -0.30116 -0.29641 -0.29058 -0.28819 -0.28142 -0.27468 -0.22560 -0.21778 -0.21687 -0.18876 -0.16477 -0.16182 -0.08530 -0.04075 -0.02782 0.00434 0.02244 0.04249 0.07334 0.08204 0.08559 0.09110 0.09456 0.10008 0.10072 0.10857 0.11270 0.11807 0.12403 0.12995 0.13327 0.13715 0.14052 0.14105 0.14780 0.14849 0.15080 0.15794 0.16443 0.16691 0.17059 0.17768 0.18097 0.18195 0.18546 0.19264 0.19496 0.19757 0.20270 0.20606 0.20862 0.21559 0.21773 0.22536 0.23046 0.23490 0.24280 0.24458 0.24904 0.25350 0.26147 0.26370 0.27062 0.27908 0.28171 0.28427 0.29169 0.29500 0.30194 0.31448 0.31802 0.31978 0.32493 0.32585 0.33279 0.34442 0.35088 0.35328 0.35432 0.36150 0.36360 0.36795 0.37305 0.37624 0.37987 0.38302 0.38552 0.39170 0.39339 0.39555 0.39752 0.40476 0.40903 0.41078 0.42182 0.42924 0.43309 0.44022 0.44573 0.45138 0.45602 0.46617 0.47171 0.48312 0.48428 0.49011 0.49349 0.49982 0.50762 0.52215 0.53149 0.53647 0.54574 0.56255 0.56569 0.57377 0.59097 0.60578 0.61953 0.62711 0.63065 0.64137 0.65125 0.66419 0.68080 0.69007 0.71126 0.72373 0.73360 0.74593 0.75892 0.80876 0.81579 0.82552 0.83966 0.84556 0.86518 0.88574 0.89734 0.90581 0.91410 0.92284 0.93629 0.94513 0.94898 0.96342 0.96964 0.97971 0.98152 0.99409 1.00520 1.01883 1.02441 1.02603 1.03760 1.05976 1.07186 1.07474 1.09087 1.10248 1.12124 1.12705 1.14257 1.14943 1.16235 1.16833 1.17231 1.19263 1.20949 1.21542 1.23947 1.24912 1.25955 1.26453 1.31203 1.31393 1.33476 1.36358 1.38480 1.39452 1.40085 1.48835 1.49643 1.52510 1.53552 1.57144 22.27245 22.45832 22.49153 22.52648 22.53015 22.56233 22.57511 22.57863 22.60974 22.61879 22.64068 22.64784 22.65646 22.66523 22.68998 22.69734 22.71184 22.76775 22.78619 22.79810 31.53280 31.54383 31.60535 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N 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 H -0.115613 -0.414573 -0.054110 -0.350215 -0.466351 -0.365950 0.306800 -0.318983 -0.314393 0.223974 0.240393 -0.099846 -0.106304 -0.665722 -0.673518 -0.309625 -0.355018 -0.322159 -0.314731 -0.299054 -0.287970 -0.234669 -0.237849 0.213012 0.198637 0.195556 0.211355 0.206664 0.276024 0.201793 0.184776 0.199422 0.189916 0.287541 0.221685 0.229927 0.208280 0.212421 0.223741 0.206838 0.249041 0.185733 0.262868 0.264201 0.224335 0.224637 0.227905 0.229177 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 N N N C C C C C C C C C C C C C C C C C C C C -0.115613 -0.127032 -0.054110 0.061434 -0.059439 0.116739 0.306800 0.067586 0.074945 0.223974 0.240393 -0.099846 -0.106304 -0.005830 -0.030517 -0.060584 -0.169285 -0.059291 -0.050530 -0.074719 -0.063333 -0.006764 -0.008672 0.00000 1.83795348e+00 -8.05476511e-01 8.05155520e-01 2.54244112e+02 3.13493512e+01 3.23848722e+02 5.30149322e+01 -9.75107773e+00 1.83193181e+02 -9.4193 -9.0712 -6.0349 -0.0008 -0.0006 -0.0006 16.6089 17.3769 24.4577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5583 17.0726 24.4377 51.4712 61.9102 74.4055 81.4255 101.2031 112.5933 147.5811 180.2285 203.9921 218.4916 225.9706 239.2364 255.3468 286.5361 292.4826 300.2589 328.0742 335.4619 377.2776 399.0908 413.9977 429.1681 432.3416 458.4040 462.3842 495.2976 507.8019 514.6072 555.8419 579.1953 595.8305 620.6348 641.6195 644.7023 685.2507 702.3306 742.0713 753.2887 764.9359 787.0358 792.9749 794.5734 816.6252 836.4746 858.4777 863.6299 868.6491 876.4883 903.9926 921.1252 943.2512 949.6230 956.6683 981.8087 989.0174 989.6573 1023.0939 1026.0888 1040.3204 1055.9613 1072.8748 1081.7708 1084.3350 1090.4625 1107.4020 1111.8965 1129.6792 1156.2538 1162.5595 1171.6333 1189.0032 1197.3083 1212.3263 1226.8634 1249.9845 1251.9674 1280.6520 1282.1109 1285.6120 1290.9549 1293.9970 1335.9665 1346.1529 1355.1968 1360.6617 1366.4302 1374.8682 1378.9183 1388.7971 1390.5377 1401.3519 1428.6842 1442.1376 1449.1175 1456.8843 1461.7610 1463.2432 1467.8128 1472.3216 1478.3286 1480.2775 1484.8454 1487.6967 1491.1165 1506.5910 1525.8075 1553.6199 1556.6045 1611.1352 1628.2787 2852.5964 2858.0022 2872.6644 2953.9736 2969.0774 2984.0947 2986.7253 3022.7377 3026.1376 3033.5782 3045.5566 3061.5418 3077.0342 3079.2774 3091.0401 3093.1615 3096.8590 3128.4022 3132.5533 3145.7881 3151.2287 3166.1769 3168.7569 3180.3570 3536.0311 4.0197 4.3949 3.8921 3.5233 3.3333 2.6742 2.0322 3.1537 4.0153 2.6845 1.9904 3.0410 2.1683 1.3061 3.7044 3.4791 2.2182 1.7452 4.5029 2.4690 3.5054 2.4948 5.3798 3.2515 2.6702 4.2401 2.3053 2.5440 2.3768 2.8979 2.0772 3.7675 3.5882 6.1375 5.4130 4.5068 5.0565 4.8981 2.6377 3.4266 1.4516 1.4208 1.1981 1.5404 1.6528 2.3473 2.9011 1.7239 3.1655 1.8561 3.3545 2.1322 4.7709 1.3808 1.7407 1.3788 2.1282 1.3265 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