Gaussian 09 GINC-KIMIK2019 CBGUSER 000179090 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 380.2198999999997 0 1 AuxInfo=1/0/N:22,23,26,27,28,29,9,16,17,24,25,10,11,18,19,20,21,14,15,12,13,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:53OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s10;s2s11;s3s10;s4s11;s12;s13;s14;s15;s5s16s18;s6s17s19;s16;s17;s7s18;s8s19;s24;s25;s1;s2;s9;s9;s22;s22;s22;s23;s23;s23;s3;s4;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10163.inp" -scrdir="/scratch/" chk=000179090.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179090 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 12 28 13 29 14 38 15 39 20 46 21 47 24 25 10 11 30 31 12 14 13 15 16 17 18 19 20 22 21 23 20 24 21 25 32 33 34 35 36 37 26 27 40 41 42 43 44 45 48 49 50 51 52 53 1.3702 1.4489 1.4018 1.4534 1.3589 1.0154 1.3327 1.0677 1.3387 1.0689 1.368 1.009 1.2404 1.237 1.5038 1.5063 1.1129 1.1212 1.4271 1.3994 1.3928 1.4254 1.4 1.4104 1.4208 1.4283 1.4187 1.4933 1.4028 1.4914 1.426 1.4582 1.4137 1.4658 1.0976 1.0974 1.1048 1.1011 1.1031 1.0998 1.4908 1.4887 1.1027 1.1027 1.0985 1.1029 1.1031 1.1001 1.093 1.0944 1.0983 1.0933 1.0993 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 12 13 14 15 20 21 10 10 10 11 11 30 9 9 12 9 9 13 1 1 10 2 2 11 3 3 10 4 4 11 12 12 20 13 13 21 14 14 20 15 15 21 5 5 16 6 6 17 16 16 16 32 32 33 17 17 17 35 35 36 7 7 18 8 8 19 24 24 24 40 40 41 25 25 25 43 43 44 1 1 1 48 48 49 2 2 2 51 51 52 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 29 38 39 46 47 11 30 31 30 31 31 12 14 14 13 15 15 10 16 16 11 17 17 10 18 18 11 19 19 20 22 22 21 23 23 20 24 24 21 25 25 16 18 18 17 19 19 32 33 34 33 34 34 35 36 37 36 37 37 18 26 26 19 27 27 40 41 42 41 42 42 43 44 45 44 45 45 48 49 50 49 50 50 51 52 53 52 53 53 120.7877 115.0358 113.7765 112.9542 112.7725 111.155 113.7953 109.9027 109.0788 110.8016 107.9228 104.9259 119.2547 123.1572 117.5863 123.4062 119.7168 116.8758 111.0153 126.1855 122.6431 120.5802 115.3299 123.8619 122.5225 114.6073 122.8653 116.2091 121.6292 122.1509 117.2948 125.0141 117.6676 117.195 120.9718 121.8283 116.6014 124.2892 119.1092 116.9966 119.063 123.9401 115.6693 121.5202 122.7983 120.5701 116.5655 122.8614 111.646 112.0034 110.9357 109.3536 106.1861 106.4224 112.4481 110.7517 111.2091 107.3637 107.9381 106.8814 119.8671 118.9487 121.1842 119.612 119.6877 120.7003 111.3975 111.2847 111.7068 105.3997 108.431 108.3618 111.6 111.5386 111.7153 105.5935 108.0663 108.0474 110.9445 109.3736 101.3941 112.2546 110.9513 111.4118 109.9138 109.7696 102.1219 111.7238 111.3048 111.5925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 12 12 12 29 29 13 13 13 38 38 39 39 46 46 47 47 11 11 30 30 31 31 10 10 30 30 31 31 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 1 1 10 10 2 2 11 11 3 3 10 10 4 4 11 11 12 12 22 22 12 12 12 20 20 20 13 13 23 23 13 13 13 21 21 21 14 14 24 24 14 14 20 20 15 15 25 25 15 15 21 21 7 7 7 18 18 18 8 8 8 19 19 19 1 1 1 1 1 2 2 2 2 2 3 3 4 4 5 5 6 6 9 9 9 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 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 12 12 28 28 28 13 13 29 29 29 14 14 15 15 20 20 21 21 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 16 48 49 50 11 17 51 52 53 10 18 11 19 16 18 17 19 12 14 12 14 12 14 13 15 13 15 13 15 1 16 1 16 3 18 3 18 2 17 2 17 4 19 4 19 20 22 20 22 21 23 21 23 20 24 20 24 21 25 21 25 5 18 5 18 32 33 34 32 33 34 6 19 6 19 35 36 37 35 36 37 5 16 5 16 7 26 7 26 6 17 6 17 8 27 8 27 40 41 42 40 41 42 43 44 45 43 44 45 -153.7854 30.6852 43.0541 -81.3098 160.9395 75.4843 -109.7957 56.3591 -66.9074 174.592 0.962 -179.8183 179.2054 -1.9692 178.6069 -0.1571 -2.612 177.9997 114.6864 -64.806 -120.3939 60.1137 -5.87 174.6376 102.0031 -77.5875 -22.4346 157.9747 -136.7936 43.6157 8.6527 -175.6321 -171.8268 3.8885 -6.3865 174.4582 174.1132 -5.0422 -4.1488 -178.4001 175.4527 1.2014 -3.8328 177.3485 176.5503 -2.2684 175.0311 -3.1588 -0.0117 -178.2016 -173.5438 5.6612 0.9815 -179.8135 -176.9679 3.1738 2.2487 -177.6095 -177.6519 2.5494 1.1033 -178.6953 178.2583 -2.9952 -3.4155 175.331 -78.6957 44.3234 163.0793 103.1205 -133.8604 -15.1045 178.3914 -2.26 -0.8063 178.5423 -163.7878 -43.6654 75.0288 15.3799 135.5023 -105.8034 -179.3879 1.9375 0.4781 -178.1966 179.5066 -0.4215 -0.3483 179.7236 -179.376 1.2511 0.4118 -178.9611 -2.2113 177.811 178.005 -1.9727 -122.3627 120.3314 -0.9316 57.5661 -59.7399 178.9972 -120.2062 121.9485 0.9049 59.7714 -58.0739 -179.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 318 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 20855 LenP2D= 63296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.12D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00206 0.00369 0.00463 0.00855 0.00901 0.01080 0.01192 0.01273 0.01291 0.01349 0.01470 0.01517 0.01544 0.01603 0.01628 0.01674 0.01766 0.01866 0.01915 0.01931 0.01995 0.02018 0.02023 0.02091 0.02116 0.02128 0.02163 0.02588 0.02683 0.02807 0.03092 0.03665 0.06345 0.06963 0.07009 0.07177 0.07330 0.07431 0.07444 0.07450 0.07488 0.07563 0.09939 0.10087 0.10343 0.10553 0.10737 0.11088 0.13166 0.13803 0.15044 0.15443 0.15747 0.15875 0.15915 0.15927 0.15982 0.15986 0.16000 0.16002 0.16004 0.16005 0.16027 0.16048 0.16119 0.16161 0.16279 0.16321 0.16502 0.17424 0.18974 0.20325 0.20879 0.22494 0.22816 0.23665 0.24191 0.24612 0.24762 0.24922 0.24962 0.24983 0.24996 0.25005 0.25051 0.25233 0.26459 0.26946 0.28127 0.28935 0.30082 0.30584 0.30805 0.31560 0.31952 0.32272 0.33104 0.33142 0.33221 0.33330 0.33343 0.33373 0.33383 0.33397 0.33459 0.33576 0.33640 0.33705 0.33723 0.33823 0.33877 0.33920 0.33995 0.34019 0.34159 0.34380 0.34500 0.34728 0.34819 0.35760 0.36914 0.37174 0.37782 0.38158 0.38932 0.39444 0.40223 0.40583 0.41490 0.42353 0.43328 0.43856 0.44147 0.44627 0.45170 0.45827 0.46068 0.46840 0.47801 0.48195 0.49986 0.51536 0.53606 0.58829 0.62013 0.62369 0.67217 0.78502 0.87091 1.33663 1.43043 1.46966 RFO step: Lambda=-7.58119247D-07. 1 2 3 0.00120488 0.00000132 0.00000000 0.00000128 0.00000011 0.00000011 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 R51 R52 R53 R54 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 A89 A90 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 2.66984 2.79683 2.70256 2.79672 2.62558 1.91059 2.58316 2.01506 2.59436 2.00361 2.65250 1.87195 2.46686 2.45918 2.89582 2.88762 2.09177 2.08351 2.70547 2.67817 2.66344 2.69232 2.67246 2.68424 2.72190 2.74737 2.68288 2.86147 2.66914 2.86737 2.74432 2.77354 2.70777 2.78352 2.09295 2.08456 2.08298 2.09638 2.08032 2.09521 2.85784 2.85214 2.08395 2.08569 2.08134 2.08519 2.08576 2.07988 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0.00039 0.00040 -0.00204 -0.00188 -0.00196 -0.00221 -0.00205 -0.00213 0.00066 0.00079 0.00075 0.00088 -0.00125 0.00065 -0.00135 0.00055 -0.00056 -0.00056 -0.00040 -0.00041 -0.00129 -0.00004 -0.00145 -0.00020 0.00320 0.00319 0.00285 0.00134 0.00134 0.00100 0.00420 0.00414 0.00363 0.00297 0.00291 0.00239 2.66959 2.79663 2.70289 2.79688 2.62562 1.91049 2.58315 2.01487 2.59454 2.00329 2.65248 1.87192 2.46664 2.45910 2.89583 2.88764 2.09172 2.08347 2.70560 2.67808 2.66348 2.69223 2.67259 2.68435 2.72193 2.74732 2.68288 2.86144 2.66915 2.86728 2.74422 2.77359 2.70783 2.78363 2.09298 2.08462 2.08296 2.09635 2.08032 2.09522 2.85787 2.85215 2.08404 2.08563 2.08135 2.08531 2.08566 2.07989 2.08226 2.08568 2.08083 2.08747 2.08864 2.07889 2.04392 2.01906 2.02345 1.84938 1.84671 1.92598 2.03042 1.90990 1.85198 1.90399 1.89193 1.86866 2.08745 2.13733 2.05636 2.13957 2.11261 2.03073 2.03292 2.09426 2.15152 2.04192 2.05746 2.18140 2.12778 2.03142 2.12398 2.05777 2.09459 2.13068 2.04974 2.15260 2.07822 2.03928 2.12815 2.11497 2.04814 2.17478 2.06010 2.04732 2.06294 2.17290 2.04708 2.10374 2.13186 2.08964 2.05696 2.13658 1.96142 1.93286 1.91059 1.89403 1.85519 1.90764 1.95414 1.91881 1.96856 1.85128 1.88604 1.87979 2.07975 2.03249 2.17088 2.07318 2.04186 2.16815 1.94165 1.93286 1.88703 1.84196 1.93459 1.92621 1.93988 1.93696 1.89005 1.84526 1.92656 1.92545 1.90497 1.94890 1.83412 1.93061 1.92607 1.91704 1.91876 1.92956 1.84709 1.91552 1.92410 1.92795 -2.04905 1.19096 1.15427 -0.98573 -3.06321 1.65968 -1.55269 1.12451 -0.99306 -3.08104 -0.09630 3.04013 -3.12530 -0.00172 3.10767 -0.00046 -0.01049 3.12644 2.12246 -1.08936 -1.99366 1.07771 0.01699 3.08835 1.71843 -1.44916 -0.45167 2.66393 -2.48076 0.63483 0.07662 3.11625 -2.99797 0.04166 -0.03692 3.11010 3.03563 -0.10054 -0.07265 -3.13787 3.09380 0.02858 -0.00251 -3.12570 3.11464 -0.00855 3.07244 0.00971 0.03624 -3.02649 -3.09073 0.00870 -0.02613 3.07331 -3.05736 0.06447 0.07909 -3.08227 -3.13447 0.01389 -0.01166 3.13670 3.11712 -0.05851 -0.09985 3.00770 -1.67438 0.44713 2.55165 1.54729 -2.61438 -0.50986 3.13982 0.00311 0.04004 -3.09667 -2.19974 -0.14663 1.95159 0.89789 2.95100 -1.23396 3.10962 0.00315 -0.01355 -3.12002 -3.10761 0.04737 0.01410 -3.11411 -3.12232 0.01448 0.01204 -3.13435 -0.01674 3.12315 3.13214 -0.01114 -2.19466 2.04581 -0.06653 0.93388 -1.10884 3.06202 -2.12122 2.11368 -0.00217 1.02204 -1.02625 3.14109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000040 0.005889 0.001205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.070431e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 12 28 13 29 14 38 15 39 20 46 21 47 24 25 10 11 30 31 12 14 13 15 16 17 18 19 20 22 21 23 20 24 21 25 32 33 34 35 36 37 26 27 40 41 42 43 44 45 48 49 50 51 52 53 1.4128 1.48 1.4301 1.48 1.3894 1.011 1.3669 1.0663 1.3729 1.0603 1.4036 0.9906 1.3054 1.3013 1.5324 1.5281 1.1069 1.1025 1.4317 1.4172 1.4094 1.4247 1.4142 1.4204 1.4404 1.4538 1.4197 1.5142 1.4124 1.5173 1.4522 1.4677 1.4329 1.473 1.1075 1.1031 1.1023 1.1094 1.1009 1.1087 1.5123 1.5093 1.1028 1.1037 1.1014 1.1034 1.1037 1.1006 1.1018 1.1037 1.1012 1.1046 1.1053 1.1001 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A89 A90 12 13 14 15 20 21 10 10 10 11 11 30 9 9 12 9 9 13 1 1 10 2 2 11 3 3 10 4 4 11 12 12 20 13 13 21 14 14 20 15 15 21 5 5 16 6 6 17 16 16 16 32 32 33 17 17 17 35 35 36 7 7 18 8 8 19 24 24 24 40 40 41 25 25 25 43 43 44 1 1 1 48 48 49 2 2 2 51 51 52 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 29 38 39 46 47 11 30 31 30 31 31 12 14 14 13 15 15 10 16 16 11 17 17 10 18 18 11 19 19 20 22 22 21 23 23 20 24 24 21 25 25 16 18 18 17 19 19 32 33 34 33 34 34 35 36 37 36 37 37 18 26 26 19 27 27 40 41 42 41 42 42 43 44 45 44 45 45 48 49 50 49 50 50 51 52 53 52 53 53 117.0929 115.6884 115.9432 105.9851 105.768 110.345 116.3292 109.4256 106.109 109.101 108.3983 107.0678 119.5977 122.4656 117.8203 122.5902 121.037 116.3576 116.4643 119.9976 123.2794 116.9952 117.8877 124.9783 121.9175 116.3895 121.6924 117.9013 120.0155 122.0748 117.4382 123.3471 119.0634 116.8484 121.9333 121.1735 117.3484 124.6051 118.0374 117.3014 118.1963 124.501 117.2972 120.526 122.148 119.7251 117.8579 122.4165 112.3638 110.7566 109.4675 108.5252 106.3013 109.2944 111.9563 109.9426 112.7862 106.0656 108.0724 107.7084 119.1702 116.4376 124.3891 118.7787 116.9919 124.2292 111.2528 110.7348 108.1178 105.5394 110.858 110.3534 111.1566 110.9616 108.2942 105.7271 110.4043 110.3036 109.136 111.6409 105.1059 110.6289 110.3572 109.8386 109.9369 110.5556 105.8297 109.7483 110.2442 110.4657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-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 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 28 28 12 12 12 29 29 13 13 13 38 38 39 39 46 46 47 47 11 11 30 30 31 31 10 10 30 30 31 31 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 1 1 10 10 2 2 11 11 3 3 10 10 4 4 11 11 12 12 22 22 12 12 12 20 20 20 13 13 23 23 13 13 13 21 21 21 14 14 24 24 14 14 20 20 15 15 25 25 15 15 21 21 7 7 7 18 18 18 8 8 8 19 19 1 1 1 1 1 2 2 2 2 2 3 3 4 4 5 5 6 6 9 9 9 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 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 12 12 28 28 28 13 13 29 29 29 14 14 15 15 20 20 21 21 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 10 16 48 49 50 11 17 51 52 53 10 18 11 19 16 18 17 19 12 14 12 14 12 14 13 15 13 15 13 15 1 16 1 16 3 18 3 18 2 17 2 17 4 19 4 19 20 22 20 22 21 23 21 23 20 24 20 24 21 25 21 25 5 18 5 18 32 33 34 32 33 34 6 19 6 19 35 36 37 35 36 37 5 16 5 16 7 26 7 26 6 17 6 17 8 27 8 27 40 41 42 40 41 42 43 44 45 43 44 -117.4324 68.2197 66.0736 -56.533 -175.5632 95.095 -88.9711 64.4767 -56.848 -176.4824 -5.5579 174.175 -179.0955 -0.1255 178.0194 -0.0703 -0.6224 179.111 121.6049 -62.4044 -114.2238 61.7669 0.9767 176.9674 98.4362 -83.0323 -25.9016 152.6299 -142.1666 36.365 4.4024 178.5466 -171.7731 2.3711 -2.0977 178.1835 173.9607 -5.7581 -4.1423 -179.7556 177.2619 1.6486 -0.1521 -179.0995 178.4672 -0.4802 176.0209 0.5412 2.0747 -173.4051 -177.0841 0.5097 -1.5065 176.0873 -175.1756 3.698 4.5579 -176.5685 -179.6241 0.7719 -0.6985 179.6976 178.6239 -3.3196 -5.6956 172.3608 -96.0165 25.5401 146.1208 88.5733 -149.8701 -29.2894 179.8851 0.1644 2.2718 -177.449 -125.9191 -8.2938 111.9305 51.5718 169.1971 -70.5786 178.1301 0.1352 -0.8195 -178.8144 -177.9812 2.6765 0.8852 -178.4571 -178.8638 0.8619 0.7127 -179.5616 -0.8853 178.9456 179.5418 -0.6274 -125.928 117.0331 -3.9752 53.4306 -63.6083 175.3834 -121.7776 120.8674 -0.3322 58.3888 -58.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:22,23,26,27,28,29,9,16,17,24,25,10,11,18,19,20,21,14,15,12,13,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:53OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s10;s2s11;s3s10;s4s11;s12;s13;s14;s15;s5s16s18;s6s17s19;s16;s17;s7s18;s8s19;s24;s25;s1;s2;s9;s9;s22;s22;s22;s23;s23;s23;s3;s4;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2193525 0.1205421 0.0995195 -18.76929 -18.75778 -18.74118 -10.00053 -9.98880 -9.98401 -9.97790 -9.97269 -9.96679 -9.95960 -9.95675 -9.95656 -9.93899 -9.92536 -9.92309 -9.92079 -9.91929 -9.90588 -9.89378 -9.89186 -9.89168 -9.89074 -9.87272 -9.86854 -1.00830 -1.00176 -0.99983 -0.97569 -0.97313 -0.97058 -0.96892 -0.94241 -0.80086 -0.77106 -0.73664 -0.73510 -0.70248 -0.69777 -0.68131 -0.67087 -0.65766 -0.64377 -0.63917 -0.61472 -0.60211 -0.58410 -0.56754 -0.55642 -0.53855 -0.53467 -0.51486 -0.50345 -0.49082 -0.48433 -0.47274 -0.45909 -0.45057 -0.44735 -0.43922 -0.43073 -0.42246 -0.41988 -0.41771 -0.41343 -0.40629 -0.39926 -0.39500 -0.39063 -0.38797 -0.38582 -0.37672 -0.37265 -0.36913 -0.36462 -0.36303 -0.36110 -0.35735 -0.35642 -0.34510 -0.34272 -0.33890 -0.33222 -0.32579 -0.32267 -0.32154 -0.31357 -0.31075 -0.30578 -0.30021 -0.29516 -0.28026 -0.27828 -0.27356 -0.26151 -0.25595 -0.22695 -0.22348 -0.21975 -0.19638 -0.19362 -0.18337 -0.16823 -0.09064 -0.06012 -0.03090 -0.01313 -0.00164 -0.00044 0.02111 0.02567 0.05469 0.07034 0.07367 0.08528 0.08905 0.09212 0.10220 0.10557 0.11239 0.11495 0.11605 0.11952 0.12302 0.12798 0.13398 0.13884 0.14099 0.14658 0.15108 0.15642 0.15985 0.16312 0.16692 0.17007 0.17266 0.17958 0.18772 0.18995 0.19252 0.19950 0.20290 0.20993 0.21175 0.21731 0.22050 0.22212 0.22503 0.22826 0.23337 0.23745 0.24222 0.24427 0.24635 0.25023 0.25444 0.25619 0.26029 0.26776 0.27344 0.27728 0.28297 0.29147 0.29359 0.29697 0.30102 0.30487 0.30901 0.31328 0.31589 0.32526 0.32629 0.33229 0.33468 0.33688 0.33977 0.34613 0.35056 0.35439 0.36364 0.37196 0.37649 0.38403 0.39050 0.39777 0.41032 0.41074 0.42118 0.42220 0.42820 0.43649 0.43722 0.43934 0.44883 0.45672 0.45981 0.46373 0.46609 0.47122 0.47507 0.47903 0.49047 0.49877 0.50348 0.50742 0.50995 0.52141 0.55465 0.55826 0.55898 0.56604 0.57330 0.58378 0.58727 0.59426 0.59809 0.61142 0.61757 0.62319 0.63199 0.63580 0.64768 0.66761 0.70148 0.71589 0.72074 0.72404 0.73942 0.74877 0.75848 0.76656 0.77269 0.78227 0.78746 0.79063 0.80407 0.81542 0.82656 0.83326 0.85209 0.85734 0.86880 0.87554 0.88956 0.89342 0.89616 0.90141 0.92070 0.93429 0.94552 0.95147 0.96465 0.97267 0.98680 0.99914 1.01043 1.01207 1.01742 1.03732 1.04540 1.05527 1.06568 1.07095 1.07474 1.08296 1.08614 1.08964 1.09267 1.09716 1.10260 1.11239 1.11739 1.12257 1.12901 1.13422 1.13795 1.15242 1.16048 1.16454 1.16825 1.17574 1.17955 1.20057 1.20495 1.21902 1.23201 1.25075 1.25676 1.27834 1.29339 1.30199 1.31563 1.33532 1.41258 1.44220 1.47331 1.51266 1.65293 1.67472 1.70071 1.73240 1.77778 1.82054 1.83321 1.86084 22.26916 22.36200 22.50565 22.51341 22.52731 22.54556 22.57348 22.59508 22.60776 22.62188 22.62861 22.65373 22.67015 22.67735 22.69187 22.71878 22.73932 22.74940 22.77173 22.83155 22.85445 41.50154 41.53091 41.53987 41.55289 41.55999 41.57545 41.58699 41.59713 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 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-0.17117 -0.05119 -0.12918 -0.40484 0.05700 0.07538 -0.30540 -0.08589 0.22593 0.06212 0.08951 -0.04172 -0.03838 -0.00506 -0.12222 -0.05801 -0.01041 0.00685 0.00592 -0.02495 -0.01339 -0.00701 -0.01482 -0.00184 0.00429 -0.00170 0.00622 0.00774 0.03312 -0.01323 0.02564 -0.00827 -0.01533 0.02686 0.01196 0.03484 0.02627 -0.00072 -0.02792 -0.00207 0.00016 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -7.6529 3.0225 -2.7998 8.6915 -179.7670 -155.9352 -162.7906 -21.1196 -10.7797 -0.4521 -13.6027 10.2290 3.3737 -21.1196 -10.7797 -0.4521 -300.0263 16.0970 42.3137 -40.0600 31.9126 1.2293 -75.8856 20.2085 -24.5298 -4.8655 -9238.9678 -4110.6310 -2030.5523 -46.6312 21.6994 6.3916 -18.0076 329.4204 -167.2997 -2135.1710 -1824.6222 -945.6932 -26.2724 70.9286 -7.4576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:22,23,26,27,28,29,9,16,17,24,25,10,11,18,19,20,21,14,15,12,13,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:53OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s10;s2s11;s3s10;s4s11;s12;s13;s14;s15;s5s16s18;s6s17s19;s16;s17;s7s18;s8s19;s24;s25;s1;s2;s9;s9;s22;s22;s22;s23;s23;s23;s3;s4;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2234613 0.1121930 0.0916698 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= 319 320 321 321 321 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 20607 LenP2D= 62293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.26D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 320 320 320 320 320 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1414.10673038627 -1414.29715975001 -0.190429363734 -1414.49273401510 -0.195574265094 -1411.15862181609 3.334112199015 -1414.13187801104 -2.973256194955 -1414.59132514637 -0.459447135325 -1414.63772210911 -0.046396962739 -1414.64526607996 -0.007543970854 -1414.64605510312 -0.000789023155 -1414.64610803866 -0.000052935548 -1414.64611571315 -0.000007674490 -1414.64599604309 0.000119670065 -1414.64601060771 -0.000014564623 -1414.64600143829 0.000009169426 -1414.64601210281 -0.000010664529 -1414.64601246161 -0.000000358796 -1414.64601246291 -0.000000001300 -1414.64601246315 -0.000000000244 -1414.64601246315 0.000000000006 -1414.64601246329 -0.000000000138 -1414.64601246 20 1.409644471325e+03 -9.245932035257e+03 3.453552016418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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. -3.01087885e+00 1.18914378e+00 -1.10154204e+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 49 50 51 52 53 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000035120 -0.005955682 -0.009105056 0.014213144 0.003317268 0.004046559 -0.030885948 0.022637264 -0.013254034 0.012316853 -0.049587959 -0.001630768 0.041326631 0.001611271 0.029669556 -0.024490550 0.023290405 0.018678424 0.065707439 -0.016637767 0.039746992 0.028508416 -0.070249565 -0.015727461 -0.004366666 -0.001085145 -0.020838603 0.007444134 -0.007225658 0.004026979 -0.003401827 -0.005499919 0.001263238 -0.002943834 0.018358197 0.002039121 -0.006827483 -0.003996806 0.012290984 0.005720414 -0.009281647 -0.001069436 -0.005972383 0.017584505 -0.000373062 0.001667487 0.004237013 0.003690090 0.001447310 -0.006332665 0.001118040 -0.001293593 -0.003303129 -0.001785549 0.002395131 0.000826951 -0.001181235 -0.013600131 0.000234730 -0.007539103 0.006917287 0.003670824 -0.008411956 0.015011362 -0.008353118 -0.001233668 0.003157895 0.010708572 -0.001064133 -0.048022381 0.009553715 -0.030692071 -0.019263017 0.054057717 0.009356762 -0.005126310 0.020758417 0.004611468 -0.015348771 -0.004365165 0.016435180 -0.009525343 -0.000429671 -0.010643430 0.004520103 0.011695620 -0.003625372 0.001237752 -0.004065097 0.004581795 0.005705975 0.008110247 0.008446221 -0.000905575 -0.006187249 0.001074821 0.000841871 -0.002192872 -0.001708540 -0.003513953 0.002627163 0.000861654 -0.002153917 0.005218256 0.002418761 -0.000769652 0.000360222 0.000896546 -0.004480871 0.002638296 -0.001592147 0.004120817 0.002246894 0.007852129 -0.000692748 0.026846589 -0.004430804 -0.000075164 -0.000337942 -0.001092676 -0.000791401 -0.000787505 -0.000052134 0.005678202 -0.003008154 0.002982654 0.000901658 0.001019102 -0.000214822 -0.000061074 0.000896360 -0.001139933 0.003696659 -0.004379856 -0.002893980 -0.020412441 -0.006805839 -0.017285872 0.003702010 -0.015016675 -0.001863334 -0.000166042 -0.004462078 0.004947221 -0.000090287 -0.008157105 -0.001069457 0.000112803 -0.008726946 0.000361000 -0.006559436 0.000061846 -0.003950566 -0.003428930 0.002199281 -0.006976122 -0.001216741 0.001664490 -0.008950868 0.070249565 0.014659703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1414.68967026034 -1414.69001920832 -0.000348947981 -1414.69001322388 0.000005984446 -1414.69002492942 -0.000011705539 -1414.69002339373 0.000001535683 -1414.69002324062 0.000000153109 -1414.69002325056 -0.000000009940 -1414.69012335243 -0.000100101869 -1414.69014111891 -0.000017766472 -1414.69014106554 0.000000053367 -1414.69014113348 -0.000000067939 -1414.69014113734 -0.000000003862 -1414.69014113795 -0.000000000615 -1414.69014113808 -0.000000000125 -1414.69014113812 -0.000000000046 -1414.69014113812 0.000000000009 -1414.69014114 16 1.408117607766e+03 -9.137335552749e+03 3.399956605653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826974 -18.826265 -18.784150 -18.780815 -18.773696 -18.771855 -18.751394 -18.747173 -10.015428 -10.004562 -9.995282 -9.993609 -9.982250 -9.979777 -9.969399 -9.959706 -9.957760 -9.943841 -9.943308 -9.933723 -9.930824 -9.929300 -9.911585 -9.907308 -9.905887 -9.905307 -9.897205 -9.878984 -9.873447 -1.007612 -0.997199 -0.991815 -0.958677 -0.954375 -0.954236 -0.945681 -0.919686 -0.806155 -0.767608 -0.738840 -0.737669 -0.698748 -0.696365 -0.686085 -0.671246 -0.653262 -0.646630 -0.638703 -0.616427 -0.600469 -0.589126 -0.571382 -0.552540 -0.539762 -0.532611 -0.519021 -0.500439 -0.492525 -0.480458 -0.476532 -0.454256 -0.449584 -0.448174 -0.440273 -0.431877 -0.422364 -0.419340 -0.412907 -0.405834 -0.401754 -0.398491 -0.394661 -0.388978 -0.385596 -0.382023 -0.377274 -0.376279 -0.373572 -0.366341 -0.363280 -0.357998 -0.355770 -0.355007 -0.349497 -0.341633 -0.339254 -0.333467 -0.327286 -0.324154 -0.321788 -0.319323 -0.314462 -0.312475 -0.298857 -0.289230 -0.286676 -0.284091 -0.280315 -0.264492 -0.243498 -0.238495 -0.231664 -0.219854 -0.207004 -0.199572 -0.194633 -0.171994 -0.111142 -0.076541 -0.045896 -0.029551 -0.009980 -0.004686 0.007557 0.012447 0.052006 0.060782 0.072623 0.077197 0.080912 0.093238 0.095797 0.099528 0.102106 0.110996 0.113493 0.118399 0.120849 0.124623 0.125648 0.133628 0.137798 0.144338 0.147713 0.150574 0.155427 0.159903 0.161310 0.164099 0.168619 0.174196 0.176055 0.180672 0.183426 0.187422 0.190883 0.195546 0.200761 0.203937 0.206084 0.209928 0.220466 0.225690 0.228304 0.231025 0.234530 0.237981 0.244752 0.247146 0.249494 0.254393 0.260267 0.263365 0.268921 0.269136 0.273994 0.276511 0.282540 0.284848 0.289333 0.292392 0.297667 0.298465 0.303824 0.313355 0.317423 0.322123 0.324069 0.326112 0.328809 0.332150 0.341031 0.346527 0.350450 0.353392 0.363976 0.369288 0.373643 0.378570 0.384265 0.393480 0.397522 0.402166 0.410334 0.412130 0.413160 0.422210 0.426841 0.431839 0.440112 0.446117 0.452233 0.455106 0.459876 0.463711 0.470841 0.476734 0.484634 0.494677 0.498378 0.506602 0.530727 0.543553 0.546542 0.550089 0.562558 0.571692 0.576955 0.578809 0.584664 0.590165 0.595482 0.603846 0.614493 0.631537 0.639147 0.646927 0.683942 0.693913 0.697556 0.715218 0.722485 0.736243 0.743653 0.759364 0.764455 0.769356 0.783113 0.787381 0.798457 0.800579 0.810066 0.838505 0.854376 0.861827 0.875577 0.876647 0.887155 0.900777 0.911476 0.915381 0.926226 0.931556 0.942835 0.951571 0.960071 0.972227 0.979146 0.988029 0.990172 0.996528 1.017638 1.023965 1.026882 1.040698 1.051518 1.064465 1.069001 1.072953 1.077294 1.082693 1.089392 1.093755 1.102396 1.106629 1.114822 1.125574 1.129641 1.139871 1.150220 1.156945 1.160907 1.164945 1.170018 1.173342 1.180909 1.189167 1.198712 1.228812 1.234312 1.239956 1.254667 1.273909 1.282012 1.286543 1.303043 1.332497 1.358434 1.397756 1.438932 1.472605 1.652352 1.668078 1.679829 1.714178 1.763340 1.805368 1.824755 1.837751 22.259909 22.346024 22.489112 22.499037 22.531436 22.549760 22.557336 22.585997 22.594661 22.609185 22.620275 22.627772 22.651696 22.655655 22.675318 22.693832 22.715117 22.723623 22.751832 22.800077 22.831929 41.483970 41.520555 41.529693 41.548834 41.554391 41.571836 41.582353 41.591495 29.116390 29.117284 29.115172 29.116674 29.115580 29.117295 29.115684 29.116993 15.957070 15.955181 15.954849 15.954867 15.957237 15.958495 15.955494 15.955046 15.955612 15.952785 15.953317 15.952943 15.955910 15.958020 15.955765 15.952774 15.953556 15.954129 15.953325 15.954338 15.955961 2.555434 2.497229 2.430056 2.445817 2.653521 2.592331 2.519889 2.698057 1.671425 1.670833 1.612491 1.651601 1.709854 1.606292 1.566762 1.608024 1.542367 1.634660 1.604575 1.715443 1.561486 1.786388 1.714731 1.786526 1.628173 1.717366 1.638449 1.698346 1.618830 1.694416 1.667293 1.529170 1.477355 1.579932 1.498150 1.591418 1.332880 1.295138 1.559618 1.097449 1.318304 1.661711 1.436265 1.638075 1.242170 1.197316 1.377028 1.318389 1.509516 1.444335 1.557643 1.389997 1.353155 1.680810 1.644446 1.560844 1.432977 1.538785 1.639174 1.860196 1.740825 1.512971 1.969206 1.572282 1.695704 1.799647 2.121548 1.863824 2.055219 2.341645 1.942685 1.752123 2.513624 2.131758 1.799890 2.413019 1.871282 1.712895 1.977654 1.992820 1.808744 1.830027 1.804899 1.760786 1.801752 1.843404 1.877664 1.426592 1.963598 1.358367 1.855199 1.588522 1.313823 1.589788 1.342358 1.417045 1.429239 1.412960 1.516186 1.414832 1.472402 1.383142 1.279283 1.725099 1.280321 1.272175 1.460234 1.603516 1.627696 1.372848 1.502993 1.254688 1.235823 1.449628 1.489645 1.812037 1.835851 1.809769 1.278282 1.956318 1.750905 1.520763 1.581095 1.724803 1.555859 1.554675 1.856783 1.835675 1.945174 1.394552 2.009005 1.555318 1.534672 1.513459 1.698096 1.316327 1.736337 1.649055 1.887519 1.589676 1.743656 1.773497 1.618525 1.464383 1.481115 1.996260 1.724739 1.823460 1.654197 1.784067 1.535639 1.883645 2.023326 1.846764 1.942643 1.645673 2.223391 1.823352 2.284729 2.242725 2.448788 2.137923 2.030442 2.422250 2.047163 1.997101 2.132592 2.446175 2.138557 2.334822 2.364986 2.011815 2.247827 2.192273 1.959087 2.208389 2.274610 2.018094 2.150309 2.062360 1.981247 1.894011 1.775885 2.148542 2.480792 2.302682 2.123947 2.416571 2.510826 2.340619 2.642624 2.739415 2.521076 2.243389 2.580890 2.222627 2.585583 2.354627 2.469662 2.570923 2.425217 2.600971 2.427939 2.548511 2.515336 2.553563 2.489561 2.559313 2.623410 2.556856 2.718123 2.520498 2.639314 2.611522 2.628325 2.741609 2.609573 2.716705 2.767127 2.912039 2.693320 2.649163 2.883312 2.670270 2.781876 3.037486 2.676460 2.814445 2.766247 2.725909 2.746482 2.760006 2.689316 2.744565 2.725645 2.816375 2.713732 2.805217 2.795726 2.658058 2.694215 2.858181 2.740146 2.819825 2.647130 2.832768 2.772836 2.890441 3.044770 2.840486 2.769389 2.931179 2.849829 3.027481 2.774478 2.777681 2.889879 3.050519 2.921110 2.897793 2.934244 2.927039 3.125965 3.054031 2.804657 2.856692 2.919003 3.066454 2.781124 2.908958 2.986650 3.150472 5.235968 5.225407 5.233595 5.145058 5.330513 5.279420 5.199271 5.307437 57.413334 57.410856 57.395555 57.409980 57.412293 57.392954 57.411694 57.409611 57.402501 57.405457 57.410379 57.388120 57.394768 57.386958 57.398522 57.397641 57.398428 57.387405 57.399842 57.388055 57.386571 105.845714 105.844671 105.842402 105.842622 105.845150 105.842827 105.842047 105.843880 1.408117607766D+03 PT39429.600S Sun Oct 8 10:23:30 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13223 0.85944 0.93796 0.89128 1.27967 0.99713 1.18830 0.43688 0.15861 0.39123 1.13225 0.85949 0.92904 0.93744 1.26366 1.15873 1.03434 0.45195 0.34481 0.22315 1.13222 0.85947 0.93996 0.90328 1.14690 1.09713 1.24098 0.35141 0.31252 0.45395 1.13221 0.85951 0.93867 0.90131 1.23548 1.01526 1.22872 0.44499 0.19755 0.44604 1.13222 0.85953 0.93908 0.88942 1.09307 1.22713 1.15897 0.31191 0.41464 0.39169 1.13227 0.85944 0.94604 0.89738 1.16259 1.11054 1.19746 0.38618 0.31102 0.41427 1.13237 0.85935 0.95718 0.86696 1.06066 1.27768 1.08807 0.26260 0.44176 0.36617 1.13238 0.85933 0.95900 0.86804 1.13503 1.12870 1.16002 0.38547 0.25615 0.41162 1.17414 0.81408 0.70686 0.78356 0.85879 0.96190 0.89330 0.08092 0.35508 0.16659 1.17418 0.81389 0.73634 0.37643 0.87460 0.89842 0.88215 -0.02824 -0.16424 0.14731 1.17425 0.81380 0.74461 0.36563 0.86904 0.90197 0.86455 0.07370 -0.11765 0.03319 1.17442 0.81368 0.77144 0.36647 0.89160 0.85939 0.79359 0.07992 0.05673 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0.28151 0.81217 0.86937 0.81597 0.05964 0.10575 0.06293 1.17417 0.81417 0.72951 0.69915 0.93886 0.87622 0.93527 0.20297 0.16894 0.22311 1.17416 0.81418 0.72865 0.70737 0.89954 0.95658 0.89885 0.18401 0.20894 0.18879 1.17434 0.81423 0.75375 0.67424 0.98169 0.68301 0.98013 0.18257 0.05742 0.19839 1.17435 0.81424 0.75079 0.68729 0.97161 0.97796 0.69277 0.19498 0.18712 0.05949 0.51471 0.27845 0.49384 0.19805 0.51365 0.26080 0.51629 0.27586 0.50423 0.20160 0.52034 0.30313 0.50437 0.21951 0.51047 0.24263 0.45243 0.13662 0.41742 0.18456 0.50293 0.24650 0.50289 0.24574 0.51060 0.25329 0.50207 0.24444 0.50216 0.24367 0.50855 0.24639 0.41666 0.18396 0.47002 0.18106 0.51687 0.25855 0.51947 0.25820 0.51563 0.25155 0.51715 0.25227 0.51733 0.25224 0.51460 0.24344 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 49 50 51 52 53 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13230 0.85946 0.93806 0.91065 1.30240 0.99927 1.13224 0.43390 0.18820 0.39408 1.13226 0.85953 0.92460 0.94823 1.19995 1.17268 1.07227 0.44065 0.34773 0.27999 1.13221 0.85952 0.93690 0.90573 1.14419 1.09758 1.23779 0.33691 0.34088 0.45220 1.13229 0.85941 0.94381 0.91281 1.22047 1.01055 1.22478 0.43756 0.20699 0.45486 1.13230 0.85942 0.94638 0.89945 1.05823 1.22339 1.17168 0.30125 0.39183 0.41270 1.13229 0.85944 0.94720 0.90184 1.14491 1.10084 1.21290 0.38432 0.29508 0.44102 1.13247 0.85927 0.95940 0.89836 1.03650 1.25437 1.09818 0.25963 0.43996 0.41054 1.13247 0.85926 0.96078 0.89890 1.15728 1.09673 1.13528 0.39046 0.28276 0.41722 1.17417 0.81410 0.70905 0.78329 0.84323 0.97411 0.88680 0.07965 0.33214 0.16928 1.17425 0.81391 0.73782 0.41195 0.86656 0.88904 0.86781 -0.05337 -0.18667 0.15511 1.17430 0.81382 0.74511 0.40088 0.86843 0.89225 0.85113 0.05834 -0.11351 0.04104 1.17448 0.81372 0.76705 0.41034 0.90488 0.83487 0.77504 0.12213 0.06085 0.11895 1.17446 0.81368 0.76265 0.41402 0.85442 0.82827 0.83840 0.09884 0.04749 0.13760 1.17444 0.81370 0.76448 0.41592 0.87782 0.79579 0.84858 0.09613 0.06463 0.22129 1.17446 0.81371 0.76965 0.39551 0.85855 0.82376 0.83811 0.12760 0.04762 0.14463 1.17427 0.81392 0.74349 0.39924 0.88139 0.88627 0.85504 -0.07816 -0.01748 0.12182 1.17423 0.81395 0.73784 0.39597 0.88086 0.88841 0.86381 0.04987 -0.11040 0.06475 1.17418 0.81396 0.73412 0.47550 0.88907 0.88641 0.88164 -0.06866 -0.01802 0.16694 1.17418 0.81396 0.73525 0.47575 0.88466 0.89040 0.88126 0.05593 -0.08403 0.14226 1.17446 0.81374 0.76923 0.40101 0.78553 0.92129 0.81263 0.06551 0.10973 0.17101 1.17443 0.81373 0.76385 0.43597 0.77717 0.95699 0.79222 0.08022 0.09115 0.11996 1.17417 0.81432 0.72090 0.73164 0.92401 0.88739 0.92497 0.24035 0.19255 0.21580 1.17416 0.81433 0.71555 0.75800 0.93423 0.88033 0.92568 0.26626 0.17245 0.24496 1.17466 0.81378 0.78955 0.35002 0.80283 0.90153 0.74145 0.07430 0.02273 0.13766 1.17466 0.81377 0.79150 0.34410 0.82450 0.84580 0.77443 0.04284 0.08924 0.08637 1.17420 0.81422 0.72971 0.70120 0.94046 0.86822 0.92989 0.19667 0.16772 0.21584 1.17418 0.81423 0.72902 0.70915 0.88453 0.96070 0.89928 0.17102 0.20591 0.18851 1.17437 0.81426 0.74614 0.70750 0.96145 0.72600 0.94165 0.18210 0.08378 0.20083 1.17439 0.81427 0.74853 0.69582 0.94142 0.95015 0.72855 0.18622 0.18801 0.08584 0.51324 0.25341 0.50220 0.19956 0.50823 0.26676 0.50982 0.25393 0.50652 0.22778 0.50715 0.25883 0.50597 0.20774 0.50694 0.25410 0.45042 0.13297 0.42983 0.19397 0.50300 0.24801 0.50241 0.24776 0.50752 0.25450 0.50186 0.24580 0.50152 0.24377 0.50627 0.24455 0.43211 0.19114 0.47892 0.13794 0.51040 0.22485 0.51537 0.24939 0.51425 0.25990 0.51313 0.24902 0.51159 0.25096 0.51194 0.24055 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 49 50 51 52 53 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.290556 -0.377883 -0.443927 -0.403528 -0.396633 -0.419848 -0.348685 -0.331136 -0.765821 0.323590 0.268209 0.017681 0.030159 -0.072788 0.006402 0.220216 0.240704 0.064854 0.030375 -0.024138 -0.005692 -0.826103 -0.885963 0.191492 0.212782 -0.738128 -0.736532 -0.538082 -0.513203 0.233352 0.298237 0.225008 0.236251 0.265698 0.234015 0.286292 0.238959 0.416607 0.376199 0.248990 0.249831 0.237978 0.252338 0.254716 0.249178 0.376753 0.383139 0.264754 0.235234 0.225850 0.237850 0.237447 0.247506 0.00000 -3.94403297e+00 1.85170065e+00 -7.52671011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.0247 4.7066 -1.9131 11.2386 -185.3916 -155.6713 -165.4318 -20.5219 -9.0347 -4.7395 -16.5601 13.1603 3.3998 -20.5219 -9.0347 -4.7395 -393.6043 45.0826 60.6827 -56.2663 45.0197 5.8528 -87.1761 36.6970 -11.4109 -6.2607 -10579.6484 -4145.9381 -1860.9425 -102.3924 4.0644 -96.7003 -98.1312 420.5248 -237.5705 -2294.4731 -1989.9827 -943.9153 -66.0716 118.6652 11.4128 0 -1414.6901411 3.531E-9 4.588E-5 -12.3119931,9.7843461,2.527647,-15.2575409,-6.7170883,-3.5236943 C01 [X(C21H24O8)] -3.944033 1.8517007 -0.752671 @ 0.000007343 0.000033358 0.000022472 0.000113576 0.000050259 -0.000025100 0.000025667 -0.000008291 -0.000001167 0.000034081 -0.000067603 0.000000788 0.000020977 0.000046510 -0.000025304 -0.000000669 0.000025151 -0.000014167 -0.000087098 -0.000052279 -0.000041932 -0.000071369 0.000019651 -0.000060598 -0.000009327 0.000020140 0.000014764 0.000019851 0.000095614 0.000018366 0.000024020 -0.000033775 -0.000016240 -0.000105193 -0.000172258 -0.000100015 -0.000068741 -0.000138841 0.000067969 -0.000071094 -0.000016208 0.000031603 -0.000015872 0.000041810 -0.000013947 0.000102980 0.000009938 0.000019919 -0.000037528 0.000079340 -0.000000564 -0.000002090 -0.000011025 -0.000011435 0.000030299 0.000020687 -0.000010952 -0.000053461 -0.000028642 -0.000033171 -0.000029984 -0.000006807 0.000001270 -0.000006703 0.000077714 -0.000016790 0.000001521 -0.000032817 0.000021156 0.000113327 0.000091001 -0.000058151 0.000090442 -0.000069092 0.000060690 0.000003174 -0.000007401 -0.000028281 0.000061236 0.000024405 0.000060438 0.000092722 -0.000021713 -0.000074442 -0.000025862 0.000015994 -0.000050171 -0.000036439 0.000014770 0.000000674 0.000005152 0.000026470 0.000005187 0.000003176 -0.000038048 0.000006189 -0.000001860 -0.000002328 -0.000022946 -0.000003563 -0.000007267 0.000027873 -0.000009583 0.000000279 -0.000000214 0.000002533 -0.000010711 0.000015021 -0.000004983 0.000005394 -0.000000159 -0.000013467 -0.000035149 -0.000029950 -0.000016315 0.000102457 -0.000000418 -0.000015434 0.000004327 0.000036562 -0.000020042 -0.000027804 0.000015983 -0.000000697 -0.000004190 0.000017944 -0.000042870 -0.000019415 -0.000029905 -0.000023960 0.000017773 -0.000041517 -0.000008101 -0.000005468 -0.000016961 0.000063453 -0.000047810 0.000126299 -0.000003771 -0.000021779 0.000001727 -0.000034050 -0.000014374 0.000071919 -0.000068688 -0.000038211 0.000051138 0.000039692 0.000117271 0.000012557 0.000004220 0.000001340 0.000005718 0.000020944 -0.000009935 0.000010607 0.000008429 0.000007586 -0.000000338 380.2198999999997 AuxInfo=1/0/N:22,23,26,27,28,29,9,16,17,24,25,10,11,18,19,20,21,14,15,12,13,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:53OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s10;s2s11;s3s10;s4s11;s12;s13;s14;s15;s5s16s18;s6s17s19;s16;s17;s7s18;s8s19;s24;s25;s1;s2;s9;s9;s22;s22;s22;s23;s23;s23;s3;s4;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000179090 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H24O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.2198999999997 0 1 AuxInfo=1/0/N:22,23,26,27,28,29,9,16,17,24,25,10,11,18,19,20,21,14,15,12,13,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:53OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s10;s2s11;s3s10;s4s11;s12;s13;s14;s15;s5s16s18;s6s17s19;s16;s17;s7s18;s8s19;s24;s25;s1;s2;s9;s9;s22;s22;s22;s23;s23;s23;s3;s4;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22505.inp" -scrdir="/scratch/" chk=000179090-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 000179090 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000260 0.000072 0.086845 0.023784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.682129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2914.5712946065 338 792 338 107 107 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 53 53 53 1.00e+00 60 F C21H24O8 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 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:22,23,26,27,28,29,9,16,17,24,25,10,11,18,19,20,21,14,15,12,13,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:53OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s1s10;s2s11;s3s10;s4s11;s12;s13;s14;s15;s5s16s18;s6s17s19;s16;s17;s7s18;s8s19;s24;s25;s1;s2;s9;s9;s22;s22;s22;s23;s23;s23;s3;s4;s26;s26;s26;s27;s27;s27;s5;s6;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2234614 0.1121930 0.0916698 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= 24753 NPrTT= 126934 LenC2= 20607 LenP2D= 62293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.26D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 320 320 320 320 320 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1414.16522600131 -1414.33591108507 -0.170685083754 -1414.46364296764 -0.127731882571 -1413.01024507099 1.453397896648 -1414.50137822719 -1.491133156198 -1414.60413856453 -0.102760337340 -1414.64311862237 -0.038980057843 -1414.68886371757 -0.045745095195 -1414.68993702808 -0.001073310515 -1414.69015168036 -0.000214652276 -1414.69019261106 -0.000040930701 -1414.69019623853 -0.000003627472 -1414.69001805307 0.000178185461 -1414.69003975568 -0.000021702608 -1414.69003303836 0.000006717321 -1414.69004030580 -0.000007267444 -1414.69004063251 -0.000000326713 -1414.69004063604 -0.000000003523 -1414.69004063636 -0.000000000323 -1414.69004063642 -0.000000000058 -1414.69004063653 -0.000000000108 -1414.69004064 21 1.408118100537e+03 -9.137336702901e+03 3.399957267121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523224 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 8.04D+02 1.32D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 3.20D+02 2.89D+00. 159 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 7.83D-01 5.42D-02. 159 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 3.12D-04 8.77D-04. 110 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 3.94D-08 1.76D-05. 15 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 6.81D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 6.37D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 764 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.248 12.636 315.514 0.416 5.146 200.743 574.003 48.190 657.581 -21.414 24.033 388.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12418.100S Sun Oct 8 11:15:28 2017 -18.82697 -18.82624 -18.78415 -18.78082 -18.77370 -18.77185 -18.75140 -18.74718 -10.01542 -10.00456 -9.99528 -9.99360 -9.98224 -9.97977 -9.96939 -9.95970 -9.95774 -9.94383 -9.94330 -9.93372 -9.93082 -9.92930 -9.91159 -9.90729 -9.90588 -9.90531 -9.89719 -9.87898 -9.87344 -1.00761 -0.99719 -0.99182 -0.95868 -0.95438 -0.95424 -0.94568 -0.91969 -0.80615 -0.76761 -0.73884 -0.73767 -0.69874 -0.69636 -0.68608 -0.67124 -0.65326 -0.64663 -0.63870 -0.61642 -0.60047 -0.58912 -0.57138 -0.55254 -0.53976 -0.53261 -0.51902 -0.50044 -0.49252 -0.48046 -0.47653 -0.45425 -0.44958 -0.44817 -0.44027 -0.43188 -0.42236 -0.41934 -0.41290 -0.40583 -0.40175 -0.39849 -0.39466 -0.38898 -0.38560 -0.38202 -0.37727 -0.37627 -0.37357 -0.36634 -0.36328 -0.35800 -0.35577 -0.35501 -0.34949 -0.34163 -0.33925 -0.33347 -0.32728 -0.32415 -0.32179 -0.31932 -0.31446 -0.31247 -0.29885 -0.28923 -0.28667 -0.28409 -0.28031 -0.26448 -0.24349 -0.23849 -0.23167 -0.21985 -0.20700 -0.19957 -0.19463 -0.17200 -0.11114 -0.07654 -0.04589 -0.02955 -0.00997 -0.00468 0.00756 0.01246 0.05201 0.06079 0.07262 0.07721 0.08092 0.09325 0.09580 0.09955 0.10211 0.11102 0.11350 0.11842 0.12086 0.12463 0.12566 0.13363 0.13782 0.14436 0.14772 0.15061 0.15542 0.15992 0.16133 0.16410 0.16861 0.17421 0.17605 0.18069 0.18342 0.18743 0.19089 0.19555 0.20076 0.20394 0.20609 0.20993 0.22044 0.22569 0.22837 0.23103 0.23455 0.23799 0.24478 0.24721 0.24949 0.25444 0.26029 0.26339 0.26894 0.26917 0.27401 0.27653 0.28255 0.28487 0.28935 0.29244 0.29768 0.29845 0.30384 0.31339 0.31745 0.32213 0.32403 0.32611 0.32882 0.33215 0.34104 0.34657 0.35048 0.35344 0.36398 0.36934 0.37365 0.37860 0.38429 0.39350 0.39752 0.40219 0.41039 0.41217 0.41317 0.42222 0.42682 0.43187 0.44011 0.44614 0.45223 0.45510 0.45990 0.46376 0.47087 0.47676 0.48466 0.49474 0.49841 0.50663 0.53076 0.54356 0.54654 0.55008 0.56255 0.57169 0.57699 0.57881 0.58472 0.59019 0.59550 0.60386 0.61451 0.63157 0.63917 0.64702 0.68397 0.69391 0.69756 0.71523 0.72250 0.73626 0.74365 0.75937 0.76444 0.76936 0.78312 0.78737 0.79848 0.80060 0.81010 0.83852 0.85441 0.86184 0.87561 0.87666 0.88717 0.90079 0.91154 0.91537 0.92625 0.93159 0.94282 0.95158 0.96008 0.97225 0.97915 0.98800 0.99020 0.99653 1.01766 1.02399 1.02689 1.04071 1.05154 1.06448 1.06908 1.07296 1.07730 1.08271 1.08942 1.09377 1.10241 1.10668 1.11485 1.12567 1.12965 1.13990 1.15022 1.15702 1.16094 1.16494 1.17005 1.17335 1.18094 1.18920 1.19878 1.22883 1.23435 1.23999 1.25467 1.27394 1.28202 1.28658 1.30309 1.33249 1.35844 1.39777 1.43893 1.47260 1.65234 1.66808 1.67983 1.71418 1.76338 1.80537 1.82475 1.83777 22.25992 22.34603 22.48912 22.49904 22.53145 22.54976 22.55734 22.58600 22.59467 22.60919 22.62029 22.62778 22.65170 22.65566 22.67533 22.69384 22.71512 22.72363 22.75184 22.80008 22.83194 41.48397 41.52055 41.52971 41.54884 41.55439 41.57184 41.58236 41.59150 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 49 50 51 52 53 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.290568 -0.378042 -0.444078 -0.403496 -0.396692 -0.419871 -0.348683 -0.331147 -0.765687 0.323333 0.268721 0.017916 0.030612 -0.072793 0.006126 0.220308 0.239920 0.065318 0.030356 -0.024189 -0.005489 -0.826039 -0.885650 0.191266 0.212735 -0.738104 -0.736522 -0.538193 -0.513213 0.233314 0.298226 0.224995 0.236225 0.265680 0.233984 0.286204 0.238902 0.416589 0.376201 0.248956 0.249812 0.237966 0.252329 0.254687 0.249176 0.376760 0.383133 0.264741 0.235262 0.225885 0.237867 0.237444 0.247506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.290568 -0.378042 -0.027489 -0.027294 -0.019932 -0.036738 -0.348683 -0.331147 -0.234146 0.323333 0.268721 0.017916 0.030612 -0.072793 0.006126 0.220308 0.239920 0.065318 0.030356 -0.024189 -0.005489 -0.099140 -0.126560 0.191266 0.212735 -0.001370 0.019670 0.187695 0.209605 0.00000 -3.95148695e+00 -1.50538033e+00 1.29178087e+00 3.23247646e+02 1.26361829e+01 3.15514208e+02 4.16094585e-01 5.14562998e+00 2.00743414e+02 -6.4312 -2.9908 -0.0008 -0.0002 0.0008 1.6764 19.0811 29.9057 43.0144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0260 29.8867 43.0017 56.6862 65.6086 83.2152 87.9964 96.4970 102.0159 107.8392 119.6293 129.6150 134.6462 140.7406 152.1329 161.7647 174.5272 180.9262 193.1933 195.7309 203.5780 205.7176 248.8453 255.6689 263.9035 277.7268 304.1054 317.8223 325.6847 334.1826 344.1761 344.8267 353.7914 365.4514 368.0629 379.5884 385.6419 390.8547 395.7906 411.8956 433.5548 437.9364 456.7063 464.4488 532.1583 545.9355 555.1756 558.0741 580.0192 586.8259 612.2838 624.9290 656.7985 668.4230 680.1607 691.4676 699.1286 719.3994 767.0901 790.6731 800.4369 837.1977 860.9924 885.2991 905.7697 915.1067 922.1228 947.8950 981.3434 990.1271 1004.9822 1023.5751 1028.8754 1030.2359 1040.2914 1040.4540 1047.9765 1048.5710 1064.7383 1079.6732 1100.2268 1114.5735 1118.2971 1121.8034 1148.0984 1154.0221 1159.8916 1165.6346 1211.7035 1215.9321 1230.5676 1276.7522 1286.0760 1312.3495 1334.8934 1340.2338 1352.6972 1358.2129 1371.9950 1377.2547 1385.1680 1389.0881 1396.1491 1396.5223 1410.0927 1420.5655 1425.5190 1430.5489 1436.4534 1438.5748 1441.1363 1443.9700 1451.8709 1453.8636 1456.5724 1457.5143 1466.1524 1468.7332 1472.2959 1478.7917 1481.8118 1488.7979 1499.4131 1535.5598 1550.1847 1584.4695 1606.7571 1628.9646 1632.3209 2367.9643 2440.2674 2953.4646 2976.3237 2980.2266 2992.3142 2996.0423 3002.8433 3004.8394 3019.7362 3060.3790 3072.2616 3078.5159 3090.8136 3091.8340 3099.4457 3102.7126 3103.5442 3123.6909 3124.9608 3130.9138 3131.1188 3140.3560 3556.4865 5.8770 5.0275 4.4724 3.8055 4.0123 3.2369 2.8329 1.3234 4.2100 3.5804 2.9692 3.7637 1.0865 5.8678 4.8919 5.4616 1.6308 2.0072 1.4017 1.1575 1.2846 1.6221 3.2729 5.4415 4.6578 3.5047 3.0112 3.1544 3.1953 4.3183 4.3398 4.7309 5.0234 3.6372 3.0619 4.3418 3.6395 2.2999 4.7289 5.6283 6.0331 6.4327 6.9131 6.2154 6.0054 7.4657 5.6424 6.3613 3.8360 4.1101 4.5379 4.2121 6.9068 3.5976 5.6653 5.7475 5.2688 5.0225 5.9816 3.5936 5.2702 6.4964 1.2406 4.4465 4.0905 5.1444 4.2951 2.8425 2.4704 1.8709 1.7700 2.0333 1.6912 1.7305 1.2193 1.4385 1.1481 1.2031 3.3344 3.4231 3.8002 2.2994 1.2683 1.9831 2.4735 1.6717 1.5642 2.5606 1.3762 2.0614 1.8441 3.2120 2.8936 1.4295 5.2780 5.3391 4.2357 2.7966 3.9743 3.0460 1.5499 1.4101 1.3477 1.3643 1.8058 1.8546 3.1106 2.1387 1.1835 1.4203 1.0513 1.0484 1.4141 1.5446 1.0943 1.0766 1.0722 1.1251 1.0642 1.3031 1.1651 1.1044 1.0634 4.0874 4.0576 5.5356 4.8983 2.7637 2.9961 1.0820 1.0794 1.0413 1.0411 1.0303 1.0642 1.0290 1.0354 1.0362 1.0984 1.0914 1.0937 1.1050 1.0951 1.0952 1.1024 1.0924 1.1009 1.1047 1.1030 1.1027 1.1028 1.0730 1.0651 0.0013 0.0026 0.0049 0.0072 0.0102 0.0132 0.0129 0.0073 0.0258 0.0245 0.0250 0.0373 0.0116 0.0685 0.0667 0.0842 0.0293 0.0387 0.0308 0.0261 0.0314 0.0404 0.1194 0.2096 0.1911 0.1593 0.1641 0.1877 0.1997 0.2841 0.3029 0.3314 0.3705 0.2862 0.2444 0.3686 0.3189 0.2070 0.4365 0.5626 0.6682 0.7269 0.8496 0.7899 1.0020 1.3110 1.0246 1.1673 0.7603 0.8339 1.0023 0.9692 1.7555 0.9470 1.5442 1.6191 1.5173 1.5315 2.0738 1.3237 1.9894 2.6827 0.5419 2.0533 1.9773 2.5382 2.1518 1.5048 1.4017 1.0807 1.0533 1.2552 1.0548 1.0822 0.7775 0.9175 0.7429 0.7794 2.2272 2.3510 2.7103 1.6830 0.9345 1.4704 1.9210 1.3117 1.2399 2.0498 1.1905 1.7957 1.6453 3.0849 2.8198 1.4506 5.5414 5.6504 4.5664 3.0396 4.4077 3.4042 1.7522 1.6031 1.5478 1.5676 2.1155 2.2050 3.7243 2.5787 1.4389 1.7318 1.2864 1.2879 1.7562 1.9236 1.3679 1.3475 1.3580 1.4300 1.3592 1.6790 1.5074 1.4423 1.4086 5.6784 5.7449 8.1881 7.4507 4.3208 4.7034 3.5746 3.7870 5.3517 5.4340 5.3916 5.6143 5.4421 5.5008 5.5122 5.9011 6.0223 6.0821 6.1703 6.1640 6.1683 6.2396 6.1960 6.2477 6.3509 6.3464 6.3686 6.3703 6.2345 7.9373 0.6414 0.3106 1.5562 1.6143 1.4296 3.1454 2.8245 0.1313 2.5137 0.6549 1.4749 10.2536 0.1568 2.7824 3.9764 2.8860 1.7226 1.9803 2.0687 1.8045 2.0178 0.5468 2.8096 10.3888 5.3576 3.0681 1.1629 4.8712 9.7429 11.4710 19.2233 9.3578 12.8240 19.0385 10.9685 24.3553 2.6514 34.4583 24.7918 0.7187 11.5567 1.4461 9.2047 0.9040 28.1031 10.0687 6.5096 2.9332 3.1935 10.6914 13.0035 19.4720 4.2215 2.4037 5.3904 7.2887 6.8943 0.8341 13.6046 12.5592 8.3902 9.6112 185.8071 23.5136 16.1681 13.5464 50.1557 23.6046 3.9268 17.4527 18.6274 65.4666 22.6509 16.6289 46.3739 0.0582 64.9728 88.7618 79.7283 165.7021 125.9999 133.6964 8.7861 64.7562 48.4657 8.9267 42.9986 95.4534 12.2978 22.1567 44.2026 60.5510 69.2693 80.9400 125.5765 235.7164 27.3457 97.3590 81.8719 9.6533 71.5225 91.2759 69.4951 3.1017 56.3874 24.5356 166.6278 180.3310 11.9633 48.4159 13.6413 19.7611 6.9600 32.6234 25.9832 47.6000 6.5617 9.2827 23.1376 39.3370 30.4020 27.1655 20.0315 85.8600 104.6458 251.1304 76.1573 342.6414 374.4083 566.9137 452.9804 41.0450 41.1760 71.6248 32.5823 75.4523 4.4835 0.4878 18.3073 17.5381 8.5466 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