Gaussian 09 GINC-KIMIK2029 CBGUSER 000128846 EM64L-G09RevD.01 6-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 248.19139999999987 0 1 AuxInfo=1/0/N:17,13,11,12,15,19,20,18,16,10,8,6,4,3,5,7,9,14,1,2/CRV:6.2,7.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCC3CCCC3CC3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s11;s1s2s9;s12;s10;s13;s16;s15;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7182.inp" -scrdir="/scratch/" chk=000128846.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128846 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 16 16 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 18 19 14 50 14 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 14 33 34 16 35 12 13 36 37 15 38 39 17 40 41 19 42 43 18 44 45 46 47 20 48 49 20 1.3586 0.981 1.2232 1.5312 1.5295 1.0968 1.0971 1.5332 1.097 1.0974 1.5348 1.0971 1.0958 1.5341 1.0977 1.0973 1.5293 1.0973 1.0973 1.5016 1.0967 1.0965 1.5118 1.0963 1.0953 1.3423 1.0889 1.5342 1.5288 1.0972 1.0967 1.5298 1.0973 1.098 1.5214 1.096 1.0961 1.4683 1.0961 1.0961 1.4989 1.0899 1.0944 1.0944 1.0946 1.4665 1.0958 1.0955 1.2009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 14 14 33 8 8 16 12 12 12 13 13 36 11 11 11 15 15 38 11 11 11 17 17 40 1 1 2 12 12 12 19 19 42 10 10 18 13 13 13 45 45 46 16 16 16 20 20 48 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 50 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 16 35 35 13 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 2 9 9 19 42 43 42 43 43 18 44 44 45 46 47 46 47 47 20 48 49 48 49 49 111.8536 113.6769 109.1186 108.7522 109.3545 109.0055 106.6977 115.8632 107.9018 108.8087 108.9163 108.6895 106.2435 113.5012 109.1045 108.7949 108.7895 109.7205 106.7065 115.7379 108.7837 108.4447 108.9916 108.2311 106.2413 115.3897 108.635 108.7636 109.1556 108.0613 106.4744 113.1379 109.2022 108.9027 110.3863 108.2646 106.7322 113.5465 108.6783 110.0307 108.7702 107.6493 108.0214 127.3799 115.0859 117.5342 113.4764 108.8541 109.6417 109.2748 108.6709 106.7019 115.364 108.6456 108.6876 108.1967 109.1408 106.443 111.3105 109.7793 109.824 109.248 109.2978 107.2909 122.9693 111.579 125.4301 112.2751 109.0003 109.4956 109.3741 109.6691 106.8762 127.5956 117.0689 115.33 110.9673 110.2995 110.969 108.1133 108.2997 108.0876 110.0735 110.7843 108.8795 109.9593 109.9282 107.1632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 A91 A92 15 18 15 18 19 20 19 20 20 19 20 19 2 2 2 2 -1 -1 -2 -2 179.6207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8433 180.4652 179.4176 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 50 50 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 7 7 33 33 34 34 8 8 35 35 13 13 13 36 36 36 37 37 37 12 12 12 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 10 10 10 44 44 44 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 9 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 14 33 34 14 33 34 14 33 34 16 35 16 35 16 35 1 2 1 2 1 2 18 44 18 44 15 38 39 15 38 39 15 38 39 17 40 41 17 40 41 17 40 41 19 42 43 19 42 43 19 42 43 45 46 47 45 46 47 45 46 47 16 48 49 16 48 49 16 48 49 20 48 49 20 48 49 0.3787 178.7688 176.5822 54.2248 -60.6449 -61.074 176.5685 61.6989 54.955 -67.4024 177.7279 -177.0995 -55.6119 60.4435 60.6871 -177.8254 -61.77 -55.6134 65.8742 -178.0704 -177.745 -54.6823 60.4587 -55.9261 67.1366 -177.7223 59.4193 -177.5181 -62.377 176.6701 -60.4171 55.0907 55.0066 177.9194 -66.5728 -61.3864 61.5264 177.0342 63.2784 -60.0861 -176.2857 -59.6748 176.9607 60.7611 -174.8114 61.8241 -54.3755 61.9282 -59.2589 -177.3483 -60.7078 178.1051 60.0157 -176.1149 62.698 -55.3914 -119.3212 60.6788 3.388 -176.612 119.8804 -60.1196 -148.4987 29.8437 -27.3632 150.9792 89.4458 -92.2117 179.9999 -0.8954 -0.0001 179.1046 179.1243 57.4764 -57.9594 57.2129 -64.4351 -179.8708 -59.1673 179.1848 63.749 -179.7703 -58.6845 59.0512 -58.0934 62.9923 -179.2719 57.9812 179.0669 -63.1973 62.1068 -176.5482 -59.9577 -176.0038 -54.6588 61.9317 -60.5686 60.7764 177.367 59.6161 179.4007 -60.8457 -61.7801 58.0046 177.7581 -178.8983 -59.1136 60.6399 -22.766 -144.7704 97.479 -144.2749 93.7208 -24.0299 98.9179 -23.0865 -140.8372 -122.863 -1.0314 116.574 58.0191 179.8506 -62.544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 300 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 14050 LenP2D= 42541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.12D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00262 0.00314 0.00327 0.00342 0.00354 0.00375 0.00385 0.00407 0.00437 0.00498 0.00587 0.00764 0.01526 0.01636 0.02126 0.02234 0.03079 0.03331 0.03416 0.03457 0.03461 0.03493 0.03503 0.03517 0.03541 0.03644 0.03832 0.04111 0.04254 0.04405 0.04538 0.04717 0.04781 0.04807 0.04818 0.04823 0.04849 0.04859 0.04935 0.05226 0.05243 0.05497 0.05561 0.05602 0.05887 0.06261 0.07540 0.08344 0.08365 0.08378 0.08403 0.08430 0.08445 0.08459 0.08564 0.08825 0.09286 0.09397 0.09873 0.12174 0.12226 0.12231 0.12254 0.12268 0.12283 0.12293 0.12390 0.12688 0.12956 0.13151 0.14159 0.14380 0.15456 0.15990 0.16011 0.16033 0.16164 0.16640 0.20001 0.21534 0.21858 0.21886 0.21916 0.21936 0.21964 0.22057 0.22186 0.22397 0.22933 0.24237 0.24478 0.25314 0.26785 0.28800 0.29030 0.29157 0.29233 0.29316 0.29400 0.29495 0.29783 0.29890 0.30929 0.31662 0.32305 0.33270 0.33722 0.33895 0.33935 0.33961 0.33976 0.33980 0.33988 0.33996 0.34006 0.34009 0.34034 0.34042 0.34051 0.34060 0.34071 0.34096 0.34115 0.34123 0.34130 0.34145 0.34152 0.34213 0.34248 0.34315 0.34338 0.34378 0.34746 0.34788 0.34912 0.36069 0.36288 0.45687 0.51260 0.57198 0.89250 1.00105 1.46503 RFO step: Lambda=-3.20489367D-08. 1 2 3 0.00143294 0.00000118 0.00000000 0.00000058 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.65833 1.88277 2.36279 2.91970 2.91873 2.09773 2.09878 2.91853 2.09467 2.09867 2.92015 2.09876 2.09526 2.94238 2.09783 2.09591 2.91801 2.09162 2.09372 2.86281 2.09389 2.09686 2.86768 2.08718 2.09619 2.56480 2.08413 2.91858 2.92102 2.09884 2.09520 2.94137 2.09609 2.09358 2.91788 2.09704 2.09633 2.79090 2.09482 2.09642 2.88185 2.07842 2.09123 2.09013 2.09146 2.79734 2.09357 2.09787 2.33527 1.90260 1.96821 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0.00096 0.00115 0.00088 0.00087 0.00106 0.00029 0.00002 0.00022 -0.00005 0.00032 0.00006 -0.00198 -0.00225 -0.00194 -0.00220 -0.00227 -0.00254 -0.00035 -0.00015 -0.00008 0.00012 0.00011 0.00013 0.00010 0.00015 0.00017 0.00015 0.00016 0.00018 0.00015 0.00005 0.00009 -0.00003 -0.00001 0.00003 -0.00009 0.00001 0.00005 -0.00007 0.00051 0.00050 0.00046 0.00052 0.00051 0.00047 0.00051 0.00050 0.00046 -0.00046 -0.00052 -0.00050 -0.00048 -0.00055 -0.00053 -0.00041 -0.00048 -0.00046 -0.00016 -0.00013 0.00001 -0.00007 -0.00004 0.00009 -0.00004 0.00000 0.00013 0.00023 0.00020 0.00009 0.00004 0.00001 -0.00011 2.65833 1.88279 2.36292 2.91967 2.91877 2.09772 2.09879 2.91854 2.09467 2.09867 2.92014 2.09877 2.09526 2.94243 2.09781 2.09591 2.91791 2.09161 2.09370 2.86284 2.09388 2.09685 2.86761 2.08724 2.09624 2.56483 2.08411 2.91861 2.92102 2.09885 2.09522 2.94144 2.09608 2.09358 2.91787 2.09706 2.09636 2.79087 2.09483 2.09643 2.88190 2.07839 2.09122 2.09014 2.09147 2.79732 2.09360 2.09789 2.33530 1.90251 1.96812 1.91314 1.90598 1.90812 1.90867 1.85647 1.97797 1.90966 1.90723 1.90646 1.90412 1.85433 1.97192 1.90483 1.90455 1.91048 1.90774 1.86104 1.97548 1.90947 1.91136 1.90464 1.90183 1.85732 1.97551 1.91014 1.91000 1.90309 1.89262 1.86947 1.96404 1.90839 1.89551 1.91721 1.91016 1.86581 1.96920 1.94984 1.92374 1.89657 1.86191 1.85716 2.18911 2.02165 2.07188 1.96755 1.90895 1.90676 1.90846 1.91090 1.85800 1.98431 1.90969 1.91133 1.88881 1.90081 1.86507 1.97263 1.90776 1.90163 1.91111 1.91236 1.85460 2.12122 1.94192 2.21989 1.98305 1.90535 1.90182 1.90421 1.90843 1.85677 2.17098 2.09030 2.02173 1.93965 1.94407 1.93546 1.88238 1.87924 1.88036 1.96051 1.91069 1.91539 1.91583 1.90115 1.85741 3.14774 3.11432 3.13377 3.14178 0.01141 -3.11244 3.13633 1.00416 -1.01945 -1.01677 3.13424 1.11063 1.01066 -1.12152 3.13806 -3.12266 -0.99294 1.03451 1.02761 -3.12586 -1.09841 -0.99851 1.13121 -3.12453 -3.08555 -0.95756 1.07188 -0.95159 1.17640 -3.07735 1.06850 -3.08669 -1.05726 3.10945 -1.04722 0.99645 0.98291 3.10942 -1.13009 -1.04951 1.07700 3.12068 1.16549 -0.97006 -3.00014 -0.96521 -3.10075 1.15235 -2.98660 1.16104 -0.86905 1.19727 -0.94565 -3.00657 -0.93319 -3.07610 1.14616 -2.96312 1.17715 -0.88378 -1.99692 1.10824 0.13364 -3.04439 2.17709 -1.00094 -2.67652 0.48406 -0.50414 2.65644 1.49181 -1.63080 3.10873 -0.01175 0.00454 -3.11595 -3.10775 1.06162 -0.97725 1.04830 -1.06552 -3.10439 -0.97905 -3.09287 1.15144 -3.11463 -0.98151 1.03825 -0.98722 1.14590 -3.11752 1.04220 -3.10787 -1.08811 1.13144 -3.02213 -1.00101 -3.02628 -0.89668 1.12444 -1.00486 1.12475 -3.13732 1.07874 -3.10501 -1.01097 -1.05251 1.04693 3.14097 -3.08017 -0.98074 1.11331 -0.57565 -2.69968 1.54674 -2.70443 1.45473 -0.58204 1.55014 -0.57389 -2.61065 -2.07692 0.05610 2.08863 1.04432 -3.10585 -1.07332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.006183 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.176293e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 18 19 14 50 14 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 14 33 34 16 35 12 13 36 37 15 38 39 17 40 41 19 42 43 18 44 45 46 47 20 48 49 20 1.4067 0.9963 1.2503 1.545 1.5445 1.1101 1.1106 1.5444 1.1085 1.1106 1.5453 1.1106 1.1088 1.557 1.1101 1.1091 1.5441 1.1068 1.1079 1.5149 1.108 1.1096 1.5175 1.1045 1.1093 1.3572 1.1029 1.5444 1.5457 1.1107 1.1087 1.5565 1.1092 1.1079 1.5441 1.1097 1.1093 1.4769 1.1085 1.1094 1.525 1.0999 1.1066 1.1061 1.1068 1.4803 1.1079 1.1101 1.2358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 14 14 33 8 8 16 12 12 12 13 13 36 11 11 11 15 15 38 11 11 11 17 17 40 1 1 2 12 12 12 19 19 42 10 10 18 13 13 13 45 45 46 16 16 16 20 20 48 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 50 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 16 35 35 13 36 37 36 37 37 15 38 39 38 39 39 17 40 41 40 41 41 2 9 9 19 42 43 42 43 43 18 44 44 45 46 47 46 47 47 20 48 49 48 49 49 109.0111 112.7699 109.6145 109.2014 109.3261 109.3587 106.3669 113.3283 109.4149 109.2749 109.2313 109.1009 106.2457 112.9806 109.1401 109.123 109.462 109.3068 106.6289 113.1908 109.4055 109.512 109.1301 108.9633 106.4131 113.1956 109.4442 109.4327 109.0406 108.4328 107.1101 112.5381 109.3426 108.6054 109.8475 109.4394 106.901 112.8212 111.7161 110.2112 108.6691 106.68 106.4224 125.4279 115.8292 118.7115 112.7341 109.3763 109.2482 109.3471 109.484 106.4554 113.6909 109.4161 109.5113 108.2231 108.9094 106.8594 113.0149 109.3092 108.958 109.4998 109.5693 106.2643 121.5426 111.26 127.1882 113.6181 109.1701 108.9668 109.1037 109.3438 106.3859 124.4011 119.759 115.8298 111.1339 111.3873 110.8903 107.8549 107.6722 107.7372 112.3234 109.4812 109.7398 109.7692 108.9267 106.4257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 A90 A91 15 18 15 19 20 19 20 19 20 2 2 2 -1 -1 -2 180.3428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4343 179.5564 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 50 50 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 7 7 33 33 34 34 8 8 35 35 13 13 13 36 36 36 37 37 37 12 12 12 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 10 10 10 44 44 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 9 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 14 33 34 14 33 34 14 33 34 16 35 16 35 16 35 1 2 1 2 1 2 18 44 18 44 15 38 39 15 38 39 15 38 39 17 40 41 17 40 41 17 40 41 19 42 43 19 42 43 19 42 43 45 46 47 45 46 47 45 46 47 16 48 49 16 48 49 16 48 49 20 48 49 20 48 0.6478 -178.3211 179.6936 57.5308 -58.4131 -58.2597 179.5774 63.6336 57.9002 -64.2626 179.7935 -178.9139 -56.8908 59.2735 58.877 -179.0998 -62.9356 -57.2095 64.8136 -179.0221 -176.7833 -54.8516 61.422 -54.5183 67.4134 -176.3129 61.2263 -176.842 -60.5684 178.1323 -60.0195 57.0709 56.2901 178.1382 -64.7714 -60.1586 61.6895 178.78 66.7587 -55.6027 -171.9155 -55.327 -177.6884 65.9988 -171.1396 66.499 -49.8138 68.5507 -54.2289 -172.322 -53.5232 -176.3028 65.6041 -169.8247 67.3957 -50.6974 -114.4315 63.4958 7.6446 -174.428 124.7196 -57.353 -153.2394 27.8636 -28.7742 152.3288 85.6045 -93.2925 178.1373 -0.6647 0.2644 -178.5376 -178.0668 60.8189 -55.9981 60.0545 -61.0598 -177.8769 -56.1043 -177.2186 65.9643 -178.458 -56.2415 59.4891 -56.5628 65.6538 -178.6156 59.7127 -178.0707 -62.3402 64.7979 -173.1841 -57.3801 -173.4229 -51.4049 64.3991 -57.6033 64.4146 -179.7813 61.8334 -177.8741 -57.8952 -60.2764 60.0162 179.995 -176.4572 -56.1647 63.8141 -32.9733 -154.6733 88.6211 -154.9481 83.3519 -33.3537 88.8188 -32.8813 -149.5868 -119.0117 3.2028 119.665 59.8328 -177.9527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 248.19139999999987 AuxInfo=1/0/N:17,13,11,12,15,19,20,18,16,10,8,6,4,3,5,7,9,14,1,2/CRV:6.2,7.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCC3CCCC3CC3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s11;s1s2s9;s12;s10;s13;s16;s15;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269481 0.000000 5.599008 4.557470 0.000000 6.427968 5.501864 1.531213 0.000000 4.089581 3.339642 1.529456 2.562183 0.000000 7.927026 6.862138 2.596852 1.533227 3.955190 0.000000 3.668667 2.924759 2.562574 3.935392 1.534751 5.156950 0.000000 8.920803 7.971313 3.979330 2.597518 5.157625 1.534102 6.499609 0.000000 2.375305 2.434272 3.948085 5.149504 2.589800 6.502803 1.529324 7.741021 0.000000 9.063679 8.478016 4.542933 3.143710 5.493820 2.533495 6.879393 1.501587 7.978384 0.000000 5.583759 6.178076 5.699803 5.084158 4.984592 6.291270 6.166081 6.288993 6.116986 5.755458 0.000000 6.921724 7.682325 7.030006 6.260576 6.421454 7.293506 7.609720 7.035006 7.534916 6.255744 1.534194 0.000000 5.115937 5.583640 6.065199 5.581532 5.209093 6.865202 6.285124 6.946344 6.092200 6.692418 1.528766 2.561167 0.000000 1.358582 1.223172 4.562246 5.559679 3.134684 6.993858 2.543946 8.113912 1.511802 8.428939 5.835669 7.294563 5.441490 0.000000 7.738777 8.554470 7.240499 6.412470 6.793109 7.278046 7.981025 6.931204 8.015453 5.881976 2.589368 1.529804 3.947795 8.047628 0.000000 9.093468 8.719991 5.279576 3.831979 5.947056 3.622717 7.412857 2.550293 8.326721 1.342335 5.015730 5.263547 6.020124 8.633127 4.858580 0.000000 3.995408 4.113686 5.103318 4.898319 4.124054 6.294644 5.086646 6.663987 4.906901 6.691512 2.518385 3.902506 1.521386 4.116682 5.107684 6.303788 0.000000 9.601461 9.554727 6.295194 4.976660 6.774634 4.913475 8.184419 3.963234 8.945088 2.550222 5.065143 4.926684 6.299685 9.309830 4.135557 1.498912 6.856635 0.000000 8.220669 8.707764 6.639888 5.610751 6.501415 6.236667 7.817651 5.716960 8.130447 4.554170 3.087530 2.489817 4.497684 8.292964 1.468328 3.480145 5.443644 2.667343 0.000000 8.771404 9.003271 6.352612 5.168940 6.494486 5.523734 7.877217 4.825348 8.406103 3.546446 3.876701 3.544782 5.216904 8.666734 2.669206 2.430255 5.974397 1.466463 1.200913 0.000000 5.917124 4.478678 1.096759 2.155822 2.157306 2.853784 2.810763 4.294007 4.257157 5.150505 6.499072 7.874739 6.672567 4.733163 8.192866 5.968284 5.568459 7.117339 7.581958 7.258372 0.000000 6.121346 5.266122 1.097063 2.151328 2.153053 2.802327 2.766130 4.235189 4.191083 4.657345 6.322140 7.567940 6.862961 5.105396 7.582155 5.529523 5.988726 6.426169 6.926025 6.576658 1.760070 0.000000 6.355246 5.816460 2.140269 1.097022 2.739617 2.155178 4.164877 2.812118 5.195730 2.788603 4.377142 5.447679 5.130362 5.672855 5.445027 3.261524 4.682647 4.178286 4.635029 4.234756 3.047232 2.503756 0.000000 6.246309 5.190818 2.152316 1.097412 2.803683 2.152540 4.242765 2.834887 5.314216 3.509905 4.713954 5.939111 4.967717 5.419529 6.325068 3.943161 4.234947 5.173487 5.607842 5.252319 2.483723 3.053232 1.755355 0.000000 4.075020 3.920934 2.154350 2.768793 1.097095 4.199195 2.154933 5.223913 2.795156 5.252102 4.282497 5.641424 4.753672 3.434617 5.888283 5.553568 3.912598 6.171690 5.664989 5.750737 3.059557 2.512997 2.491000 3.107962 0.000000 3.753790 2.753276 2.149425 2.800812 1.095822 4.253365 2.165937 5.304486 2.857054 5.732455 4.601765 6.107526 4.537062 2.829761 6.712136 6.039421 3.293049 6.937698 6.506430 6.573318 2.485133 3.052796 3.073743 2.595454 1.759446 0.000000 8.278146 7.326272 2.801615 2.153976 4.213661 1.097709 5.233638 2.157424 6.624801 2.773785 6.856296 7.813831 7.572401 7.332839 7.621858 4.008424 7.020007 5.106221 6.550594 5.796626 3.150956 2.559559 2.519316 3.054424 4.374510 4.754400 0.000000 8.198239 6.852890 2.839315 2.149264 4.269804 1.097265 5.324444 2.147257 6.738264 3.456479 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6.696343 1.108038 7.823298 2.159306 6.278940 7.033132 6.798160 8.004039 7.004823 2.682471 6.576464 4.206202 5.838235 4.993424 4.502845 4.782014 3.065272 2.597455 5.402056 5.175399 3.101386 2.556838 6.867647 7.027137 0.000000 9.996503 8.866651 4.757259 3.524765 6.072552 2.181297 7.331681 1.109611 8.641212 2.155262 7.617224 8.290702 8.327292 9.047683 7.985598 3.281812 8.110078 4.606186 6.695486 5.690929 4.906653 4.923125 3.826839 3.793399 6.238115 6.237218 2.546303 2.437659 7.452265 7.429859 1.781532 0.000000 2.465489 3.291404 4.258600 5.267486 2.815576 6.680163 2.205983 7.800546 1.104489 7.873389 5.097237 6.420258 5.276578 2.143775 6.824973 7.968048 4.368120 8.428016 7.159636 7.659229 4.802457 4.453511 5.134422 5.448029 2.579618 3.137761 6.797252 7.069800 3.105552 2.575468 7.906932 8.763934 0.000000 2.852697 2.993236 4.758036 6.074326 3.530286 7.335055 2.190512 8.649779 1.109257 8.943910 6.806821 8.172640 6.860277 2.121227 8.568531 9.237737 5.749331 9.839818 8.817492 9.213808 4.951804 4.873120 6.208826 6.278467 3.778152 3.861056 7.388804 7.501375 2.552576 2.447487 8.795488 9.504617 1.772877 0.000000 9.725633 9.137305 4.806555 3.643279 5.866128 2.915345 7.125474 2.228732 8.278849 1.102876 6.533859 6.919574 7.640614 8.963474 6.213632 2.120519 7.759860 2.764028 4.868327 3.825014 5.452399 4.635835 3.212332 4.297844 5.594744 6.302098 2.681192 3.872113 7.596924 7.002870 3.123427 2.559606 8.102456 9.126999 0.000000 5.022515 6.079369 5.389637 5.163106 4.437900 6.522384 5.344382 6.819673 5.070959 6.280961 1.110660 2.181076 2.181829 5.297418 2.842812 5.658048 2.795318 5.623436 3.522757 4.407342 6.342535 5.758588 4.364235 5.116588 3.473211 4.397819 6.854520 7.328947 6.295824 5.717966 6.719820 7.918889 4.240188 5.997229 6.699588 0.000000 5.883139 6.350858 4.895512 4.197771 4.343166 5.407664 5.633645 5.418616 5.763537 4.906819 1.108734 2.177985 2.182168 5.871463 2.809132 4.153694 2.821429 4.334843 2.788632 3.324667 5.801214 5.417742 3.393797 3.982196 3.560668 4.151325 5.914174 6.224687 6.434128 6.090741 5.178618 6.512919 5.184607 6.813266 5.519889 1.777782 0.000000 7.014661 8.303667 7.731159 7.219066 6.904564 8.406200 7.857741 8.318321 7.490264 7.518741 2.180507 1.109203 2.824055 7.558159 2.175509 6.524256 4.249029 6.055059 3.463958 4.628260 8.687570 8.098486 6.322963 7.067166 5.955627 6.760830 8.779001 9.282270 8.792362 8.220457 8.106786 9.373837 6.609323 8.368242 7.966655 2.517410 3.093533 0.000000 7.646430 8.501017 7.426143 6.595297 6.867235 7.610901 8.079539 7.250926 7.989427 6.460966 2.180750 1.107877 2.786962 7.971425 2.183522 5.316416 4.240876 4.934747 2.774174 3.669726 8.327229 7.898888 5.734628 6.315492 6.034686 6.615319 8.110591 8.469475 8.910987 8.514389 6.910243 8.258113 7.267361 8.986310 7.056743 3.096270 2.548338 1.780596 0.000000 5.140164 6.412683 7.076686 6.777435 5.983412 8.168607 6.817844 8.316039 6.234387 7.964678 2.180629 2.786697 1.109707 5.832657 4.257206 7.155063 2.181638 7.228813 5.120619 6.029322 7.821694 7.712625 6.194285 6.338066 5.310299 5.493911 8.745898 8.809995 7.573679 7.477555 7.901359 9.411804 5.558740 7.145041 8.614060 2.547816 3.096318 2.581615 3.077395 0.000000 5.946735 6.625868 6.665216 6.036616 5.869347 7.274646 7.001697 7.184818 6.766777 6.912398 2.175792 2.806648 1.109331 6.315586 4.248172 6.024003 2.182255 6.275537 4.652600 5.291173 7.344761 7.420239 5.520096 5.425475 5.327563 5.253261 7.995524 7.877776 7.641968 7.722577 6.614875 8.237481 6.269752 7.800095 7.711491 3.093320 2.520919 3.174151 2.563298 1.775278 0.000000 8.804509 9.832310 8.093740 7.360624 7.656666 8.214147 8.734697 7.876907 8.701508 6.720501 3.534742 2.187401 4.756195 9.087007 1.108532 5.656024 6.080792 4.679120 2.116988 3.246182 9.142127 8.230741 6.302246 7.455171 6.637096 7.763377 8.393735 9.236875 9.713612 8.861044 7.873393 8.807986 7.815991 9.569848 6.942340 3.808966 3.842284 2.443576 2.538370 4.876770 4.924967 0.000000 7.468686 8.505059 6.759499 6.278355 6.224270 7.268587 7.167491 7.247706 7.122354 6.206628 2.817942 2.185378 4.267553 7.671457 1.109377 5.409552 5.289461 4.681341 2.120684 3.256737 7.840584 6.806568 5.218849 6.512726 5.148161 6.475133 7.351198 8.282257 8.193710 7.212444 7.369414 8.235509 6.207208 7.936701 6.341706 2.611523 3.115166 2.526046 3.095001 4.472508 4.788812 1.775785 0.000000 8.905901 8.496958 5.314967 3.818529 5.861641 3.868748 7.390344 2.795374 8.207263 2.129233 4.846963 5.147015 5.610330 8.418193 4.984617 1.099854 5.956569 2.235381 3.727463 2.842451 5.963686 5.743925 3.301867 3.664905 5.521213 5.775721 4.484296 4.674971 7.882095 7.696656 2.464998 3.590751 7.961492 9.252018 3.100509 5.488975 3.809696 6.254019 4.878171 6.629265 5.312783 5.699162 5.575641 0.000000 2.896991 3.924112 5.151025 5.288322 3.830159 6.813551 4.453450 7.389520 3.831395 7.382063 2.862239 4.284897 2.200216 3.333267 5.356062 6.982682 1.106630 7.438117 5.844852 6.492545 5.755762 5.850515 4.990421 4.889234 3.409229 3.266389 7.362891 7.281536 5.122246 5.249764 7.071832 8.472597 3.373427 4.793205 7.985946 2.629754 3.217360 4.455541 4.810813 2.537955 3.109538 6.291125 5.241022 6.561679 0.000000 3.898505 4.514416 6.119140 5.997447 4.997196 7.417837 5.754212 7.778058 5.243045 7.903475 3.539015 4.770360 2.202976 4.356561 6.108072 7.379352 1.106051 7.952839 6.524342 7.095522 6.553314 6.998893 5.830015 5.297164 4.792310 4.139654 8.165246 7.766533 6.196149 6.682972 7.216327 8.823080 5.004953 6.192836 8.686651 3.822903 3.824453 4.948396 4.911946 2.539785 2.516371 6.946084 6.285563 6.714159 1.788448 0.000000 4.162726 4.253238 4.510677 4.235926 3.594035 5.653060 4.687176 6.033702 4.617902 6.175685 2.827848 4.276570 2.197226 4.105774 5.316426 5.766006 1.106755 6.466041 5.397852 5.766974 5.036747 5.400130 4.058475 3.570537 3.376439 2.791339 6.393611 6.067234 5.184693 5.547035 5.548201 7.092821 4.417501 5.698399 6.944500 3.126721 2.620472 4.811735 4.484076 3.107861 2.558373 6.301596 5.477721 5.181116 1.786937 1.787211 0.000000 10.233492 10.151962 6.336038 5.166683 6.959285 4.986981 8.265544 4.177918 9.107789 2.663052 5.880243 5.720409 7.186346 9.772251 4.690812 2.163314 7.775908 1.107869 3.264282 2.127913 7.203295 6.210591 4.315786 5.645055 6.338984 7.333881 4.883739 6.031995 8.963347 8.163120 4.665795 4.671867 8.653755 10.000275 2.409482 6.153956 5.064077 6.709395 5.785652 8.003462 7.192906 5.133109 4.979586 3.126007 8.065672 8.752342 7.209451 0.000000 10.678764 10.618808 7.198473 5.837136 7.716851 5.724176 9.152367 4.598877 9.896146 3.258204 5.828913 5.464647 6.937849 10.326801 4.681730 2.168339 7.698289 1.110147 3.258484 2.118901 8.004123 7.315804 5.049015 5.997217 7.123033 7.852605 5.926385 6.675048 9.812050 9.237840 4.698394 5.088466 9.441505 10.879623 3.521460 6.397481 5.040010 6.477383 5.188107 7.751642 6.678948 4.967866 5.330801 2.597084 8.208853 8.554486 7.160290 1.776333 0.000000 0.996318 2.388600 6.263767 7.000837 4.809543 8.473693 4.475437 9.414054 3.279632 9.744040 5.966025 7.345567 5.185007 1.970952 8.362381 9.631202 3.866935 10.276525 8.867468 9.453778 6.442255 6.933671 7.087821 6.618864 4.946504 4.230676 8.967982 8.619754 4.689463 5.380423 9.124912 10.395183 3.436234 3.693993 10.291450 5.533220 6.265147 7.345762 7.895078 5.213219 5.948923 9.281989 8.069177 9.237906 3.123107 3.652459 4.249724 10.805772 11.119572 0.000000 0.2923483 0.1654277 0.1166459 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= 250 250 250 250 250 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 14014 LenP2D= 42361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.19D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 250 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -852.566892009149 -852.666614096561 -0.099722087411 -852.984540115898 -0.317926019337 -851.749042136961 1.235497978937 -852.991394075279 -1.242351938318 -853.126061898139 -0.134667822859 -853.126848304036 -0.000786405897 -853.127248271369 -0.000399967334 -853.127271095854 -0.000022824485 -853.127163095639 0.000108000216 -853.127160771277 0.000002324362 -853.127163782066 -0.000003010789 -853.127163792648 -0.000000010582 -853.127163818817 -0.000000026168 -853.127163820307 -0.000000001490 -853.127163820414 -0.000000000107 -853.127163820461 -0.000000000046 -853.127163820 17 8.496531668993e+02 -4.988962263911e+03 1.784188142702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98599914e-02 2.18256074e-01 4.38697478e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 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 1 1 1 1 1 0.000273743 0.026396820 0.017969017 -0.008469719 -0.014596177 -0.041868297 0.000901672 -0.005397309 -0.000053475 0.004556989 0.006439733 -0.000126094 -0.000896197 0.003412317 0.000489277 -0.008942959 -0.004552585 0.002792289 -0.001510296 -0.007893677 -0.005579267 0.001592350 0.007093011 -0.001691336 0.008000593 0.003222997 0.001764775 0.000129084 -0.006687448 0.008256766 0.005417984 0.002029941 0.001530427 -0.005712631 0.003265604 -0.007508595 0.001590187 -0.000838557 0.003800499 0.011081063 -0.015097464 0.027033506 0.002534162 -0.005984825 -0.001227946 -0.001860224 -0.000606602 -0.015688727 -0.003829129 0.000833958 -0.004378603 -0.003134472 0.000949573 0.001882254 -0.025757463 0.056839593 0.010128392 0.029604496 -0.052351049 -0.003727016 -0.005218999 -0.005765386 -0.004141903 0.000137181 -0.005214330 0.007492941 0.005045417 0.005782311 0.003406888 -0.000155090 0.004815759 -0.007536759 0.005525387 0.005756303 0.004581578 -0.001625523 0.004411783 -0.006401176 0.000454525 -0.004327291 0.007237232 -0.003451744 -0.006327054 -0.004334616 -0.003743128 -0.004071313 -0.004013810 0.000305929 -0.003442983 0.006440022 0.000661693 0.004027123 -0.006662968 0.002310436 -0.008235234 -0.001651001 -0.001074229 0.005720942 0.004686778 -0.006339710 -0.001191125 0.004582218 -0.000096241 -0.004574996 0.009688877 -0.005118303 -0.001134582 0.006938113 0.003133883 -0.007060555 0.000196283 -0.002522642 0.007754184 0.000872169 0.004216447 0.000556796 -0.005316340 -0.001412837 0.008585520 0.000430948 0.005002630 0.001634288 -0.006338093 0.005521036 0.005186196 0.001672512 -0.003748251 -0.000078385 0.007157225 -0.000669036 0.005644035 -0.006360387 -0.004492423 -0.001256935 0.006399075 -0.006044001 -0.000127993 -0.005699054 0.001208214 -0.007169889 -0.000881101 0.001057476 -0.003797981 0.006244536 0.008903714 0.001999516 -0.001729645 -0.003341048 0.005423420 -0.010758389 0.056839593 0.009987553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.140524683276 -853.140539167317 -0.000014484041 -853.140538935742 0.000000231575 -853.140539236910 -0.000000301168 -853.140539262253 -0.000000025343 -853.140539268009 -0.000000005756 -853.140539268206 -0.000000000197 -853.140539268241 -0.000000000035 -853.140539268 8 8.484654561909e+02 -4.960072506230e+03 1.770474106907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810648 -18.767095 -10.037648 -9.918614 -9.916550 -9.912934 -9.899019 -9.896743 -9.896600 -9.893244 -9.893190 -9.892111 -9.891521 -9.888133 -9.885711 -9.885159 -9.883873 -9.881964 -9.880191 -9.875353 -1.015617 -0.935566 -0.738619 -0.733268 -0.727737 -0.712241 -0.692587 -0.683423 -0.655015 -0.634853 -0.614239 -0.595747 -0.572866 -0.540773 -0.535389 -0.511209 -0.509088 -0.508393 -0.491003 -0.451086 -0.436328 -0.422823 -0.421014 -0.413468 -0.408541 -0.401152 -0.396591 -0.395128 -0.387392 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15.956042 15.958122 15.956327 15.958163 15.956761 15.947410 15.957756 15.958440 15.959078 15.958447 15.957860 15.958906 15.958023 15.958219 15.957873 15.957439 2.511048 2.858522 1.397299 1.417560 1.372025 1.409852 1.456822 1.415220 1.564914 1.534797 1.510955 1.577999 1.601839 1.488012 1.579553 1.334716 1.200731 1.372846 1.139094 1.368770 1.155737 1.231862 1.033254 1.610777 1.513158 1.091858 1.057120 1.036893 1.040006 1.155997 1.142401 1.159400 1.426741 1.078261 1.200352 1.554478 1.081532 1.609927 1.389165 1.309898 1.174859 1.209226 1.212318 1.122477 1.208381 1.198560 1.380874 1.462196 1.327442 1.697045 1.074034 1.165011 1.471756 2.419906 1.206742 1.200010 1.246711 2.265207 1.392134 1.417824 1.472507 1.388364 1.020215 1.096919 0.955688 1.001113 1.179146 1.068873 1.076952 1.075397 1.059951 1.135169 1.355990 1.084079 1.223386 1.525342 1.131485 1.131095 1.184972 1.038867 1.279211 1.333552 1.148814 1.127325 1.185134 1.097117 1.211811 1.253176 1.204297 1.283229 1.109020 1.232288 1.426227 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2.694519 2.729690 2.727202 2.780562 2.841292 2.972449 2.704085 2.755563 2.792246 2.777686 2.792143 2.752298 2.740039 2.887476 4.831527 5.182858 57.395876 57.398271 57.394662 57.413381 57.411245 57.414946 57.410820 57.408119 57.399245 57.394026 57.386942 57.381521 57.375879 57.371449 57.377268 57.373161 57.395506 57.444828 105.854014 105.841783 8.484654561909D+02 PT6557.500S Thu Jul 6 10:10:31 2017 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 O O 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 H H H H H -0.402235 -0.225911 -0.375417 -0.367838 -0.367909 -0.394912 -0.384756 -0.486287 -0.502824 -0.179817 -0.350178 -0.365883 -0.363822 0.184164 -0.503801 -0.169609 -0.692180 -0.565402 -0.002519 -0.017921 0.198562 0.182764 0.213050 0.188851 0.185141 0.222662 0.195118 0.205872 0.222848 0.204605 0.208603 0.209915 0.238126 0.247521 0.224554 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81065 -18.76710 -10.03765 -9.91861 -9.91655 -9.91293 -9.89902 -9.89674 -9.89660 -9.89324 -9.89319 -9.89211 -9.89152 -9.88813 -9.88571 -9.88516 -9.88387 -9.88196 -9.88019 -9.87535 -1.01562 -0.93557 -0.73862 -0.73327 -0.72774 -0.71224 -0.69259 -0.68342 -0.65501 -0.63485 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 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 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13239 0.85934 0.95505 0.89397 1.23668 1.06036 1.14189 0.48945 0.29097 0.36287 1.13254 0.85915 0.97749 0.85179 1.04068 1.22029 1.11389 0.37352 0.39336 0.27511 1.17430 0.81421 0.72282 0.62498 0.87402 0.87500 0.90389 0.08358 0.12501 0.16884 1.17430 0.81422 0.72333 0.62096 0.87110 0.88018 0.90480 0.07609 0.12133 0.18053 1.17430 0.81421 0.72348 0.62517 0.86619 0.88011 0.91020 0.07156 0.11719 0.18006 1.17433 0.81422 0.72459 0.62603 0.85688 0.88112 0.90628 0.07876 0.14955 0.17901 1.17429 0.81425 0.72287 0.63035 0.87625 0.86430 0.91657 0.09971 0.10992 0.17312 1.17429 0.81420 0.72396 0.66486 0.86346 0.90872 0.89251 0.09926 0.18163 0.15856 1.17425 0.81418 0.72718 0.64782 0.91341 0.91297 0.85956 0.18034 0.13275 0.13404 1.17448 0.81410 0.75744 0.47440 0.80039 0.88945 0.88261 0.18658 0.05689 0.12834 1.17431 0.81425 0.72503 0.61068 0.87307 0.89541 0.88496 0.08795 0.16012 0.12088 1.17433 0.81424 0.72576 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0.51402 0.29807 0.51403 0.29137 0.50882 0.26162 0.50828 0.26785 0.51505 0.24910 0.51037 0.27197 0.51166 0.27926 0.51054 0.28015 0.50752 0.26549 0.50606 0.26120 0.47334 0.15375 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 O O 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 H H H H H -0.422978 -0.237828 -0.366664 -0.366824 -0.362475 -0.390779 -0.381631 -0.481456 -0.496497 -0.164675 -0.346675 -0.359387 -0.347835 0.201323 -0.487716 -0.171007 -0.693958 -0.546824 -0.009915 -0.027570 0.192836 0.183037 0.217404 0.187023 0.185937 0.213642 0.193686 0.203876 0.223807 0.203781 0.203815 0.205393 0.243860 0.247853 0.220206 0.179140 0.217848 0.194859 0.202883 0.187915 0.194608 0.229556 0.223875 0.235855 0.217657 0.209074 0.209311 0.226989 0.232736 0.372910 0.00000 3.65112936e-02 2.28732030e-01 4.26927188e-01 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0.000004004 -0.000002920 0.000000239 0.000007807 0.000001728 -0.000002493 0.000010043 -0.000002110 0.000001703 -0.000001705 -0.000001676 -0.000001380 0.000004910 -0.000003589 -0.000000607 -0.000002478 -0.000009956 0.000010359 0.000007800 0.000003708 -0.000007101 0.000000241 0.000001496 -0.000002843 -0.000002173 0.000003016 -0.000003754 -0.000006039 -0.000010073 0.000005966 0.000002101 -0.000013920 0.000014009 0.000004122 0.000004454 -0.000005649 248.19139999999987 AuxInfo=1/0/N:17,13,11,12,15,19,20,18,16,10,8,6,4,3,5,7,9,14,1,2/CRV:6.2,7.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCC3CCCC3CC3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s11;s1s2s9;s12;s10;s13;s16;s15;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000128846 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:17,13,11,12,15,19,20,18,16,10,8,6,4,3,5,7,9,14,1,2/CRV:6.2,7.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCC3CCCC3CC3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s11;s1s2s9;s12;s10;s13;s16;s15;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8125.inp" -scrdir="/scratch/" chk=000128846-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 000128846 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 16 16 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000216 0.000051 0.067548 0.024459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.315228e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.9924155525 260 600 260 77 77 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 50 50 50 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 0 0 248.19139999999987 AuxInfo=1/0/N:17,13,11,12,15,19,20,18,16,10,8,6,4,3,5,7,9,14,1,2/CRV:6.2,7.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCC3CCCC3CC3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s11;s1s2s9;s12;s10;s13;s16;s15;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320018 0.000000 5.689730 4.612701 0.000000 6.520294 5.573061 1.545038 0.000000 4.181235 3.436976 1.544526 2.572913 0.000000 8.005562 6.873707 2.581127 1.544417 3.957961 0.000000 3.738315 2.959820 2.576251 3.955458 1.545275 5.157232 0.000000 9.007794 8.010776 3.973094 2.589117 5.161244 1.557040 6.509270 0.000000 2.414507 2.481912 3.958390 5.151520 2.579128 6.500473 1.544142 7.738581 0.000000 9.262418 8.622562 4.539773 3.153638 5.528158 2.554926 6.913562 1.514932 8.018444 0.000000 5.602936 6.463336 5.661973 5.160158 4.863964 6.444939 5.965932 6.521140 5.809847 5.977037 0.000000 6.989769 7.993190 6.946769 6.294003 6.279539 7.409389 7.383736 7.245186 7.223438 6.435105 1.544447 0.000000 5.067585 5.973507 6.174188 5.758945 5.208034 7.119421 6.216244 7.235565 5.859120 6.943091 1.545737 2.572897 0.000000 1.406730 1.250335 4.582192 5.584775 3.167953 6.989668 2.550474 8.124413 1.517513 8.530726 5.851481 7.336573 5.501535 0.000000 7.863737 8.784921 7.004201 6.306696 6.552561 7.234777 7.655407 7.006454 7.670980 5.943574 2.596120 1.556504 3.972811 8.063951 0.000000 9.196351 8.812660 5.189678 3.749954 5.872301 3.606695 7.342007 2.553601 8.246280 1.357234 5.183912 5.423209 6.169591 8.650083 4.957308 0.000000 3.827135 4.487399 5.359408 5.201874 4.247916 6.656765 5.131294 7.032169 4.734273 7.039252 2.576772 3.954517 1.544074 4.146215 5.172830 6.521276 0.000000 9.782538 9.716245 6.198746 4.909489 6.709235 4.896028 8.112140 3.975366 8.878253 2.550793 5.181617 5.013942 6.382896 9.385297 4.192625 1.525012 7.029513 0.000000 8.359438 8.909730 6.432851 5.506176 6.304223 6.197206 7.564496 5.780607 7.871903 4.603863 3.141259 2.538863 4.544289 8.322525 1.476881 3.571638 5.553153 2.715811 0.000000 8.948690 9.203979 6.198906 5.083385 6.367028 5.493675 7.717810 4.868533 8.251034 3.572459 3.981749 3.627175 5.299454 8.734603 2.712621 2.496365 6.134951 1.480290 1.235772 0.000000 5.963535 4.476178 1.110071 2.184236 2.180057 2.818073 2.811919 4.285983 4.260172 5.148819 6.569215 7.906779 6.911383 4.713601 8.048923 5.909891 5.936306 7.053562 7.455042 7.166113 0.000000 6.249452 5.335333 1.110628 2.179303 2.180894 2.808987 2.799536 4.243831 4.232874 4.630001 6.155039 7.330930 6.860013 5.153097 7.173687 5.408232 6.163822 6.266559 6.573847 6.308735 1.777799 0.000000 6.544422 5.984860 2.180451 1.108452 2.798045 2.177530 4.235484 2.787248 5.253439 2.775414 4.370569 5.379207 5.202587 5.787025 5.258596 3.117562 4.907238 4.053964 4.443666 4.068745 3.098219 2.536429 0.000000 6.282510 5.243189 2.180210 1.110566 2.803631 2.177408 4.249792 2.838859 5.283642 3.564366 4.942874 6.145342 5.278255 5.409226 6.403477 3.916528 4.628143 5.182437 5.666169 5.298937 2.537052 3.095540 1.775047 0.000000 4.232628 4.082016 2.178050 2.789401 1.110616 4.233257 2.182879 5.248191 2.798104 5.305708 4.008990 5.353878 4.579113 3.527338 5.542412 5.473171 3.878136 6.095448 5.389054 5.576298 3.094581 2.539099 2.555031 3.113583 0.000000 3.796161 2.858936 2.176453 2.807241 1.108765 4.248011 2.179493 5.297355 2.825254 5.781786 4.648360 6.146464 4.685178 2.838115 6.661427 5.992345 3.533595 6.925044 6.460039 6.555362 2.524348 3.093573 3.132049 2.580435 1.779780 0.000000 8.401112 7.354520 2.788338 2.181029 4.233494 1.110125 5.249315 2.188530 6.653728 2.765084 6.909914 7.806517 7.742540 7.358515 7.440958 3.966386 7.329983 5.037101 6.390569 5.668882 3.104503 2.557416 2.557508 3.094371 4.429648 4.770611 0.000000 8.220946 6.801531 2.840939 2.181648 4.271705 1.109105 5.316865 2.185602 6.721628 3.492707 7.244083 8.301760 7.752433 7.099452 8.240025 4.546393 7.119116 5.914012 7.237233 6.544995 2.625351 3.178407 3.093578 2.511284 4.791545 4.448458 1.777160 0.000000 4.110414 2.708603 2.821706 4.261879 2.179837 5.301576 1.106838 6.725168 2.173619 7.346733 6.826348 8.288458 6.937432 2.744118 8.621113 7.882448 5.716197 8.796093 8.455530 8.523018 2.602982 3.145053 4.786378 4.454694 3.096153 2.519572 5.448162 5.227777 0.000000 4.553918 3.998544 2.798775 4.235512 2.180513 5.265298 1.107946 6.668055 2.166523 6.964257 6.435518 7.745800 6.898073 3.481508 7.809882 7.490109 5.967179 8.157335 7.681650 7.801416 3.128854 2.563710 4.422479 4.776533 2.543982 3.094084 5.121072 5.494470 1.781634 0.000000 8.825939 7.795778 4.264976 2.800642 5.273185 2.189746 6.696343 1.108038 7.823298 2.159305 6.278940 7.033132 6.798160 8.004039 7.004823 2.682470 6.576464 4.206201 5.838234 4.993423 4.502845 4.782014 3.065272 2.597455 5.402055 5.175399 3.101386 2.556838 6.867647 7.027137 0.000000 9.996503 8.866651 4.757259 3.524765 6.072552 2.181298 7.331681 1.109611 8.641212 2.155262 7.617224 8.290702 8.327292 9.047683 7.985598 3.281812 8.110079 4.606186 6.695486 5.690929 4.906653 4.923125 3.826839 3.793400 6.238115 6.237219 2.546304 2.437659 7.452266 7.429859 1.781532 0.000000 2.465488 3.291404 4.258600 5.267485 2.815575 6.680162 2.205983 7.800546 1.104489 7.873388 5.097237 6.420258 5.276578 2.143775 6.824973 7.968048 4.368121 8.428016 7.159636 7.659229 4.802457 4.453512 5.134423 5.448029 2.579618 3.137761 6.797253 7.069800 3.105552 2.575468 7.906932 8.763935 0.000000 2.852697 2.993236 4.758035 6.074326 3.530286 7.335054 2.190512 8.649779 1.109257 8.943909 6.806820 8.172641 6.860277 2.121227 8.568531 9.237736 5.749332 9.839818 8.817492 9.213807 4.951804 4.873119 6.208826 6.278466 3.778152 3.861055 7.388804 7.501375 2.552575 2.447486 8.795488 9.504617 1.772877 0.000000 9.725632 9.137304 4.806554 3.643279 5.866128 2.915345 7.125473 2.228731 8.278848 1.102877 6.533859 6.919573 7.640613 8.963473 6.213632 2.120519 7.759860 2.764028 4.868327 3.825014 5.452398 4.635835 3.212331 4.297844 5.594743 6.302097 2.681191 3.872112 7.596923 7.002870 3.123427 2.559607 8.102456 9.126998 0.000000 5.022515 6.079369 5.389637 5.163105 4.437899 6.522384 5.344382 6.819673 5.070959 6.280960 1.110660 2.181076 2.181829 5.297417 2.842812 5.658047 2.795318 5.623436 3.522757 4.407341 6.342535 5.758588 4.364235 5.116588 3.473211 4.397819 6.854520 7.328947 6.295824 5.717966 6.719820 7.918888 4.240189 5.997229 6.699587 0.000000 5.883138 6.350857 4.895512 4.197771 4.343165 5.407664 5.633644 5.418617 5.763536 4.906819 1.108734 2.177986 2.182168 5.871462 2.809133 4.153694 2.821428 4.334843 2.788633 3.324667 5.801214 5.417742 3.393797 3.982196 3.560667 4.151325 5.914174 6.224686 6.434128 6.090741 5.178618 6.512919 5.184607 6.813266 5.519889 1.777782 0.000000 7.014661 8.303667 7.731159 7.219066 6.904563 8.406199 7.857741 8.318321 7.490263 7.518741 2.180507 1.109203 2.824055 7.558159 2.175509 6.524255 4.249029 6.055058 3.463958 4.628259 8.687570 8.098486 6.322963 7.067167 5.955627 6.760830 8.779001 9.282269 8.792361 8.220456 8.106785 9.373837 6.609323 8.368242 7.966654 2.517410 3.093533 0.000000 7.646429 8.501016 7.426143 6.595297 6.867235 7.610901 8.079538 7.250927 7.989427 6.460966 2.180750 1.107876 2.786961 7.971424 2.183522 5.316416 4.240876 4.934747 2.774174 3.669726 8.327229 7.898887 5.734628 6.315493 6.034685 6.615320 8.110592 8.469475 8.910987 8.514389 6.910243 8.258113 7.267361 8.986310 7.056742 3.096269 2.548339 1.780596 0.000000 5.140165 6.412683 7.076687 6.777435 5.983412 8.168607 6.817845 8.316039 6.234387 7.964677 2.180628 2.786697 1.109706 5.832657 4.257206 7.155062 2.181637 7.228813 5.120619 6.029321 7.821695 7.712625 6.194285 6.338067 5.310299 5.493912 8.745898 8.809995 7.573679 7.477555 7.901359 9.411804 5.558741 7.145042 8.614059 2.547817 3.096318 2.581616 3.077394 0.000000 5.946735 6.625867 6.665216 6.036615 5.869346 7.274645 7.001696 7.184818 6.766776 6.912398 2.175792 2.806648 1.109331 6.315585 4.248173 6.024003 2.182254 6.275536 4.652600 5.291173 7.344761 7.420239 5.520096 5.425476 5.327562 5.253260 7.995524 7.877776 7.641967 7.722576 6.614875 8.237480 6.269751 7.800094 7.711490 3.093319 2.520918 3.174151 2.563298 1.775278 0.000000 8.804509 9.832310 8.093740 7.360624 7.656665 8.214147 8.734697 7.876908 8.701508 6.720501 3.534742 2.187400 4.756195 9.087006 1.108531 5.656024 6.080791 4.679120 2.116988 3.246182 9.142127 8.230742 6.302246 7.455171 6.637096 7.763377 8.393735 9.236875 9.713612 8.861044 7.873392 8.807986 7.815991 9.569848 6.942339 3.808965 3.842284 2.443575 2.538370 4.876769 4.924966 0.000000 7.468686 8.505059 6.759499 6.278355 6.224270 7.268587 7.167491 7.247707 7.122354 6.206628 2.817942 2.185378 4.267553 7.671457 1.109376 5.409552 5.289461 4.681340 2.120683 3.256736 7.840584 6.806568 5.218848 6.512726 5.148161 6.475133 7.351198 8.282257 8.193710 7.212444 7.369414 8.235509 6.207209 7.936701 6.341706 2.611523 3.115167 2.526046 3.095000 4.472508 4.788811 1.775785 0.000000 8.905900 8.496958 5.314967 3.818529 5.861640 3.868748 7.390343 2.795374 8.207263 2.129233 4.846963 5.147015 5.610330 8.418193 4.984618 1.099854 5.956569 2.235381 3.727463 2.842451 5.963686 5.743924 3.301867 3.664905 5.521212 5.775721 4.484296 4.674971 7.882096 7.696656 2.464997 3.590751 7.961492 9.252018 3.100508 5.488974 3.809696 6.254019 4.878171 6.629265 5.312783 5.699162 5.575640 0.000000 2.896991 3.924112 5.151025 5.288321 3.830158 6.813550 4.453450 7.389520 3.831394 7.382062 2.862238 4.284897 2.200216 3.333266 5.356062 6.982681 1.106631 7.438116 5.844851 6.492544 5.755762 5.850514 4.990420 4.889234 3.409228 3.266389 7.362890 7.281536 5.122245 5.249764 7.071831 8.472597 3.373427 4.793205 7.985945 2.629754 3.217359 4.455541 4.810813 2.537956 3.109537 6.291124 5.241022 6.561678 0.000000 3.898505 4.514416 6.119140 5.997447 4.997195 7.417836 5.754212 7.778059 5.243045 7.903474 3.539015 4.770361 2.202977 4.356561 6.108073 7.379352 1.106051 7.952839 6.524342 7.095522 6.553314 6.998893 5.830015 5.297165 4.792310 4.139654 8.165246 7.766533 6.196149 6.682971 7.216326 8.823080 5.004953 6.192836 8.686650 3.822903 3.824453 4.948397 4.911946 2.539785 2.516370 6.946084 6.285564 6.714159 1.788449 0.000000 4.162726 4.253238 4.510678 4.235926 3.594035 5.653060 4.687177 6.033703 4.617902 6.175685 2.827847 4.276570 2.197225 4.105774 5.316426 5.766006 1.106755 6.466040 5.397852 5.766973 5.036747 5.400130 4.058475 3.570538 3.376439 2.791339 6.393612 6.067234 5.184693 5.547035 5.548201 7.092821 4.417500 5.698399 6.944500 3.126721 2.620471 4.811735 4.484075 3.107861 2.558372 6.301596 5.477721 5.181116 1.786936 1.787210 0.000000 10.233492 10.151961 6.336038 5.166682 6.959285 4.986981 8.265543 4.177918 9.107788 2.663051 5.880243 5.720409 7.186347 9.772250 4.690813 2.163315 7.775908 1.107869 3.264283 2.127914 7.203295 6.210590 4.315785 5.645054 6.338984 7.333881 4.883739 6.031994 8.963347 8.163120 4.665794 4.671866 8.653754 10.000274 2.409481 6.153956 5.064077 6.709394 5.785653 8.003461 7.192906 5.133110 4.979585 3.126007 8.065671 8.752342 7.209451 0.000000 10.678764 10.618807 7.198473 5.837136 7.716851 5.724176 9.152366 4.598877 9.896146 3.258204 5.828913 5.464647 6.937849 10.326801 4.681731 2.168339 7.698289 1.110146 3.258484 2.118902 8.004123 7.315803 5.049015 5.997217 7.123033 7.852605 5.926384 6.675048 9.812050 9.237840 4.698393 5.088466 9.441505 10.879623 3.521460 6.397481 5.040010 6.477383 5.188108 7.751642 6.678949 4.967867 5.330801 2.597084 8.208852 8.554486 7.160290 1.776334 0.000000 0.996317 2.388600 6.263767 7.000836 4.809543 8.473692 4.475437 9.414054 3.279631 9.744039 5.966024 7.345567 5.185007 1.970951 8.362381 9.631201 3.866935 10.276524 8.867467 9.453777 6.442255 6.933671 7.087820 6.618864 4.946503 4.230675 8.967982 8.619754 4.689462 5.380422 9.124912 10.395183 3.436233 3.693992 10.291449 5.533219 6.265146 7.345762 7.895077 5.213219 5.948923 9.281988 8.069176 9.237906 3.123107 3.652459 4.249723 10.805771 11.119572 0.000000 C18H30O2 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 0 248.19139999999987 AuxInfo=1/0/N:17,13,11,12,15,19,20,18,16,10,8,6,4,3,5,7,9,14,1,2/CRV:6.2,7.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCC3CCCC3CC3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s11;s1s2s9;s12;s10;s13;s16;s15;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923483 0.1654277 0.1166459 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= 16290 NPrTT= 80710 LenC2= 14014 LenP2D= 42361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.19D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 250 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -852.611508807594 -852.678554012441 -0.067045204846 -852.977311921697 -0.298757909256 -851.549444037554 1.427867884143 -852.983111070399 -1.433667032845 -853.138841441624 -0.155730371225 -853.139763830866 -0.000922389243 -853.140539661710 -0.000775830843 -853.140575454688 -0.000035792978 -853.140585888823 -0.000010434135 -853.140331320625 0.000254568198 -853.140330523973 0.000000796651 -853.140331886389 -0.000001362415 -853.140331909776 -0.000000023387 -853.140331998042 -0.000000088266 -853.140332000774 -0.000000002732 -853.140332000917 -0.000000000143 -853.140332000990 -0.000000000074 -853.140332001 18 8.484664566660e+02 -4.960074114914e+03 1.770474910695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754085. IVT= 225010 IEndB= 225010 NGot= 939524096 MDV= 363659672 LenX= 363659672 LenY= 363591631 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= 33930 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584543531. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.90D+02 8.43D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.15D+02 2.95D+00. 150 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.03D-01 4.35D-02. 150 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 3.37D-05 4.44D-04. 63 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.17D-09 5.21D-06. 3 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.35D-13 5.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 666 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.711 10.634 230.372 4.242 -5.233 162.474 283.605 18.714 388.075 1.163 -18.733 285.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4703.700S Thu Jul 6 10:30:48 2017 -18.81064 -18.76709 -10.03764 -9.91861 -9.91654 -9.91293 -9.89902 -9.89674 -9.89660 -9.89323 -9.89318 -9.89210 -9.89151 -9.88812 -9.88569 -9.88515 -9.88385 -9.88194 -9.88017 -9.87535 -1.01561 -0.93556 -0.73861 -0.73326 -0.72773 -0.71223 -0.69258 -0.68342 -0.65501 -0.63485 -0.61424 -0.59574 -0.57286 -0.54077 -0.53539 -0.51120 -0.50908 -0.50839 -0.49100 -0.45109 -0.43632 -0.42282 -0.42101 -0.41346 -0.40854 -0.40114 -0.39659 -0.39512 -0.38739 -0.37655 -0.37617 -0.36457 -0.36231 -0.35344 -0.35117 -0.34383 -0.34078 -0.33351 -0.33048 -0.31839 -0.31422 -0.31161 -0.29698 -0.29412 -0.29152 -0.28209 -0.28109 -0.27698 -0.27598 -0.27379 -0.27086 -0.26924 -0.26816 -0.23322 -0.21857 -0.20897 -0.20581 -0.05114 -0.01628 0.02843 0.03291 0.03494 0.07088 0.08138 0.08744 0.09195 0.09641 0.10308 0.10448 0.11496 0.11753 0.12307 0.12801 0.13117 0.13881 0.14063 0.14311 0.14578 0.15041 0.15397 0.15563 0.15929 0.16350 0.16880 0.16980 0.17146 0.17854 0.18093 0.18647 0.18796 0.19182 0.19517 0.19783 0.19945 0.20428 0.20658 0.21000 0.21495 0.22012 0.22238 0.22824 0.23544 0.24315 0.24564 0.24658 0.24966 0.25353 0.25903 0.26649 0.27032 0.27817 0.28365 0.28761 0.29650 0.29867 0.30309 0.30617 0.31708 0.32065 0.32656 0.32857 0.33083 0.33893 0.34759 0.35169 0.35994 0.36280 0.36969 0.37376 0.37564 0.39225 0.39772 0.40541 0.41360 0.41703 0.42311 0.43636 0.44106 0.44530 0.45129 0.45967 0.46418 0.47963 0.48235 0.48766 0.49344 0.49837 0.50495 0.51726 0.52343 0.52869 0.53383 0.54563 0.54807 0.55801 0.57219 0.59477 0.60958 0.62505 0.64153 0.65064 0.66092 0.67589 0.69728 0.71500 0.72204 0.75120 0.80106 0.80847 0.82907 0.84817 0.85853 0.87169 0.88862 0.89759 0.90425 0.91181 0.92772 0.93403 0.94435 0.94910 0.97293 0.98032 0.98961 0.99747 1.00649 1.01492 1.02453 1.04033 1.04417 1.04841 1.05872 1.08771 1.10430 1.11062 1.11972 1.12278 1.13146 1.13832 1.16024 1.16313 1.17004 1.18386 1.19897 1.21735 1.22870 1.24234 1.25374 1.26964 1.27300 1.29589 1.32924 1.34004 1.35560 1.37719 1.39431 1.44777 1.53619 1.59617 1.71296 22.37003 22.38198 22.45593 22.51313 22.52358 22.57393 22.59428 22.61289 22.63122 22.64807 22.65600 22.66917 22.67393 22.67973 22.68523 22.70512 22.72253 22.87551 41.45931 41.53655 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 O O 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 H H H H H -0.423019 -0.237884 -0.366502 -0.366741 -0.362224 -0.390739 -0.381790 -0.481306 -0.496372 -0.164638 -0.346416 -0.359434 -0.347710 0.201404 -0.487652 -0.171081 -0.694021 -0.546882 -0.009934 -0.027520 0.192758 0.182977 0.217360 0.186986 0.185862 0.213582 0.193656 0.203828 0.223808 0.203778 0.203754 0.205361 0.243824 0.247842 0.220197 0.179062 0.217756 0.194848 0.202871 0.187868 0.194563 0.229550 0.223836 0.235873 0.217640 0.209086 0.209309 0.226985 0.232747 0.372895 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 O O C C C C C C C C C C C C C C C C C C -0.050124 -0.237884 0.009233 0.037605 0.037219 0.006745 0.045796 -0.072191 -0.004705 0.055559 0.050403 0.038285 0.034720 0.201404 -0.034266 0.064792 -0.057986 -0.087150 -0.009934 -0.027520 0.00000 -2.75904683e-02 2.28563334e-01 -4.27735473e-01 2.04710716e+02 1.06341864e+01 2.30372289e+02 4.24221908e+00 -5.23340627e+00 1.62473677e+02 -15.8191 -9.0107 -1.4406 -0.0004 -0.0003 0.0006 8.5384 14.4624 21.9633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.8236 14.2583 21.8560 26.5026 28.9785 42.1369 46.9754 53.6986 73.4756 86.1597 92.8380 100.8942 113.3583 131.5434 137.1604 149.1671 170.9717 182.5567 211.1211 223.2963 234.7505 246.4004 266.3501 276.4285 310.0766 353.6630 361.8513 383.2948 394.5938 409.7059 457.2984 501.2248 505.2900 512.5710 548.1328 593.7133 656.2836 699.7865 723.9306 733.5788 736.5930 776.2284 790.4438 812.0443 835.8961 837.5771 845.8069 868.1953 902.9522 909.1676 923.0358 933.3132 970.5814 977.5348 980.7435 994.7972 1003.8267 1039.7875 1041.8541 1050.1739 1063.2377 1074.1044 1078.1810 1081.2261 1088.2747 1106.1820 1107.2961 1128.4651 1139.7022 1157.4420 1166.5100 1193.7276 1199.6172 1206.9251 1216.5500 1225.1728 1250.1502 1253.5716 1266.2035 1269.3450 1277.1377 1280.3286 1286.4103 1286.4502 1287.6723 1296.4584 1298.2079 1303.5904 1320.3707 1330.4585 1334.5093 1336.7177 1355.1400 1357.9140 1358.3608 1362.8200 1390.7208 1440.9835 1450.3277 1456.6174 1456.8790 1457.9182 1461.5852 1462.3505 1463.3038 1466.9760 1472.5888 1476.9622 1480.1182 1485.0980 1489.7092 1667.6244 1685.4716 2273.7776 2950.3872 2954.0673 2955.2704 2956.1212 2957.9447 2962.2857 2963.0773 2964.6291 2967.6160 2968.7968 2973.7820 2981.6559 2990.9686 2993.9341 2997.4325 3004.1628 3011.7696 3012.3045 3017.1806 3020.2986 3024.5661 3038.4055 3044.0412 3050.3496 3064.8552 3065.4400 3066.8531 3067.7845 3098.6460 3506.4308 3.8515 4.4992 6.0648 4.4461 4.0738 5.0495 4.6092 3.4645 1.6173 2.7183 2.0266 3.0878 2.5888 2.3401 2.0302 2.9430 2.5177 2.3822 2.9427 2.4722 1.1641 2.3474 3.4439 3.0085 4.0831 3.2189 3.1423 2.7076 2.7639 3.6587 3.0433 2.8396 2.3250 2.7668 3.5276 2.5830 1.4297 2.1948 1.0999 1.1532 1.2747 1.6339 1.4170 1.8182 1.9611 1.6564 1.9781 1.7914 1.8728 1.8181 1.5446 1.6316 1.7808 1.4053 1.7828 3.2389 1.5627 2.9486 2.4284 3.0571 2.1795 2.2702 2.1236 2.3672 2.5420 1.7830 1.8571 1.9442 1.4642 2.5528 1.2378 1.3178 1.3897 1.2928 1.3386 1.3962 1.3492 1.4749 1.3209 1.2629 1.2774 1.2366 1.0746 1.0615 1.2190 1.2059 1.2140 1.2657 1.3780 1.3807 1.4374 1.4335 1.6072 1.5838 1.6224 1.6679 1.2162 1.0931 1.0821 1.0859 1.0773 1.0971 1.0734 1.0848 1.0652 1.0754 1.0935 1.0564 1.0652 1.0987 1.0772 8.1085 6.5328 11.6807 1.0594 1.0602 1.0595 1.0608 1.0600 1.0587 1.0607 1.0602 1.0606 1.0369 1.0620 1.0629 1.0934 1.0652 1.0965 1.0977 1.0991 1.0974 1.1008 1.1015 1.1005 1.1035 1.1041 1.1024 1.0994 1.0925 1.0971 1.0999 1.0903 1.0638 0.0000 0.0005 0.0017 0.0018 0.0020 0.0053 0.0060 0.0059 0.0051 0.0119 0.0103 0.0185 0.0196 0.0239 0.0225 0.0386 0.0434 0.0468 0.0773 0.0726 0.0378 0.0840 0.1439 0.1354 0.2313 0.2372 0.2424 0.2344 0.2536 0.3618 0.3750 0.4203 0.3497 0.4283 0.6244 0.5365 0.3628 0.6332 0.3396 0.3656 0.4075 0.5800 0.5216 0.7064 0.8073 0.6846 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