Gaussian 09 GINC-KIMIK2068 CBGUSER 000181549 EM64L-G09RevD.01 19-Sep-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 208.17059999999992 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,17,1/CRV:15.3,16.3/rA:49OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-860.inp" -scrdir="/scratch/" chk=000181549.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181549 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 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 49 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 44 45 46 17 47 48 1.3886 0.9815 1.5347 1.5347 1.107 1.1071 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5347 1.107 1.1071 1.5347 1.1071 1.107 1.5347 1.1071 1.1071 1.5347 1.1072 1.1071 1.5345 1.107 1.1071 1.5339 1.1072 1.107 1.5352 1.1069 1.1069 1.5375 1.1073 1.1073 1.5272 1.1076 1.1076 1.4961 1.111 1.1083 1.0959 1.0956 1.0959 1.3384 1.0902 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 17 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 44 44 45 14 14 17 1 1 16 1 2 2 2 2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 49 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 17 47 47 16 48 48 110.9769 111.4346 109.8632 109.861 109.8759 109.8684 105.7829 111.4419 109.8694 109.8725 109.8644 109.8641 105.7728 111.4432 109.8615 109.8685 109.8695 109.873 105.7692 111.4399 109.8696 109.8696 109.8645 109.8601 105.782 111.4255 109.8561 109.858 109.873 109.8847 105.7895 111.451 109.8714 109.8759 109.8565 109.8567 105.773 111.443 109.868 109.8798 109.8659 109.8769 105.7505 111.4402 109.8586 109.8582 109.8729 109.8692 105.7867 111.3524 109.8367 109.8342 109.9089 109.957 105.8024 111.4967 109.9556 109.9596 109.7827 109.7828 105.7008 111.4366 110.0481 110.164 109.8018 109.5835 105.6444 111.7204 109.8531 109.8532 109.7071 109.7072 105.8297 110.8767 109.9307 109.7822 109.0393 111.5768 105.4911 111.6046 111.1916 111.6043 107.4264 107.362 107.4234 122.929 116.3187 120.7522 116.5269 115.7397 127.7332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 49 49 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 43 43 14 14 47 47 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 10 10 10 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 14 14 14 14 14 14 16 16 16 16 17 17 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 16 48 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45 46 17 47 17 47 17 47 1 48 1 48 -179.7075 0.1627 179.9921 57.9798 -57.9938 -57.9902 179.9974 64.0239 57.9853 -64.027 179.9995 179.953 -58.0327 57.9296 57.9427 179.9569 -64.0808 -58.0445 63.9698 179.932 -179.944 58.0447 -57.9384 -57.9288 -179.9401 64.0769 58.037 -63.9743 -179.9574 179.9376 57.9345 -58.0432 57.9279 -64.0751 179.9472 -58.0416 179.9553 63.9776 -179.9532 58.0369 -57.9401 -57.939 -179.9488 64.0742 58.0356 -63.9742 -179.9512 179.9918 -57.9941 57.9558 -58.0148 63.9992 179.9491 57.988 -179.9979 -64.048 -179.9558 58.0297 -57.9462 -57.9373 -179.9519 64.0722 58.0199 -63.9946 -179.9705 -179.9608 58.053 -57.9155 58.024 -63.9622 -179.9307 -57.9231 -179.9093 64.1223 -179.9538 58.0411 -57.9457 -57.9475 -179.9527 64.0605 58.043 -63.9622 -179.949 179.9601 -57.9872 58.1044 -58.0955 63.9573 -179.9511 57.9858 -179.9615 -63.8699 -179.9849 -57.9959 58.026 -57.8799 64.1091 -179.8691 57.9051 179.8941 -64.0841 179.7403 59.0981 -56.518 57.5453 -63.0969 -178.713 -58.0685 -178.7107 65.6732 -60.1083 179.957 60.0265 177.8187 57.8841 -62.0464 61.9648 -57.9698 -177.9004 118.5659 -61.3024 -120.2649 59.8668 -4.1414 175.9903 179.6712 -0.1809 -0.4662 179.6817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 294 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 49 49 49 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= 13861 NPrTT= 67614 LenC2= 9563 LenP2D= 29509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.10D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00266 0.00301 0.00306 0.00307 0.00307 0.00307 0.00307 0.00311 0.00314 0.00318 0.00382 0.00405 0.00748 0.01685 0.01837 0.02825 0.03348 0.03398 0.03401 0.03403 0.03404 0.03406 0.03408 0.03410 0.03415 0.03449 0.03469 0.03614 0.03684 0.04071 0.04731 0.04766 0.04767 0.04767 0.04768 0.04769 0.04769 0.04770 0.04772 0.04799 0.04810 0.04855 0.05458 0.05479 0.05554 0.08328 0.08412 0.08420 0.08430 0.08436 0.08438 0.08441 0.08445 0.08451 0.08452 0.08456 0.08458 0.09348 0.11705 0.12247 0.12260 0.12270 0.12284 0.12284 0.12287 0.12292 0.12296 0.12298 0.12303 0.12307 0.12368 0.14029 0.16000 0.16003 0.16010 0.16034 0.16455 0.18905 0.21894 0.21905 0.21908 0.21908 0.21909 0.21911 0.21911 0.21914 0.21921 0.21942 0.22093 0.22117 0.23113 0.24375 0.28760 0.28943 0.28985 0.28992 0.28994 0.28994 0.28996 0.28997 0.29010 0.29013 0.29075 0.29606 0.30780 0.32519 0.32785 0.32856 0.32860 0.32879 0.32886 0.32897 0.32902 0.32904 0.32907 0.32909 0.32910 0.32912 0.32912 0.32913 0.32913 0.32913 0.32915 0.32915 0.32916 0.32917 0.32923 0.32928 0.32930 0.32948 0.33435 0.33519 0.34142 0.34175 0.34588 0.34851 0.36037 0.47582 0.52289 0.58045 RFO step: Lambda=-1.66221259D-08. 1 2 3 0.00207189 0.00000195 0.00000000 0.00000135 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.67253 1.86475 2.92000 2.92019 2.09826 2.09852 2.92016 2.09829 2.09831 2.92008 2.09826 2.09822 2.92007 2.09829 2.09846 2.92036 2.09852 2.09825 2.92038 2.09829 2.09832 2.92032 2.09810 2.09784 2.92017 2.09837 2.09848 2.91957 2.09876 2.09844 2.92114 2.09836 2.09842 2.93439 2.09707 2.09465 2.91782 2.09647 2.09637 2.86060 2.09969 2.09591 2.09112 2.08952 2.09113 2.56000 2.07621 2.08082 1.93669 1.98038 1.90770 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0.00105 0.00098 0.00101 0.00107 0.00100 0.00103 0.00038 0.00036 0.00035 0.00036 0.00034 0.00032 0.00037 0.00035 0.00033 0.00029 0.00035 0.00032 0.00035 0.00040 0.00037 0.00034 0.00039 0.00036 0.00006 0.00005 0.00005 0.00008 0.00006 0.00007 0.00008 0.00007 0.00007 0.00062 0.00057 0.00058 0.00055 0.00050 0.00051 0.00059 0.00053 0.00054 0.00024 0.00022 0.00023 0.00023 0.00021 0.00022 0.00024 0.00022 0.00024 -0.00026 -0.00021 -0.00030 -0.00020 -0.00015 -0.00024 -0.00023 -0.00018 -0.00028 0.00008 0.00007 0.00008 0.00010 0.00009 0.00009 0.00010 0.00009 0.00009 0.00041 0.00049 0.00036 0.00045 0.00041 0.00049 0.00023 0.00002 0.00015 -0.00006 2.67262 1.86479 2.91999 2.92017 2.09825 2.09853 2.92014 2.09829 2.09831 2.92006 2.09826 2.09822 2.92007 2.09828 2.09847 2.92035 2.09853 2.09824 2.92036 2.09829 2.09832 2.92032 2.09810 2.09784 2.92016 2.09837 2.09849 2.91957 2.09875 2.09843 2.92113 2.09837 2.09843 2.93437 2.09706 2.09464 2.91781 2.09648 2.09636 2.86056 2.09967 2.09590 2.09113 2.08951 2.09113 2.55997 2.07625 2.08085 1.93647 1.98030 1.90776 1.90547 1.90715 1.90561 1.85326 1.97841 1.90595 1.90814 1.90653 1.90722 1.85343 1.97775 1.90646 1.90767 1.90556 1.90878 1.85350 1.97989 1.90704 1.90594 1.90739 1.90600 1.85332 1.98046 1.90493 1.90799 1.90562 1.90728 1.85325 1.97866 1.90645 1.90761 1.90659 1.90698 1.85336 1.97676 1.90667 1.90837 1.90530 1.90909 1.85359 1.97987 1.90692 1.90617 1.90697 1.90629 1.85336 1.97873 1.90517 1.90803 1.90635 1.90811 1.85325 1.97853 1.90799 1.90851 1.90560 1.90573 1.85330 1.96937 1.90968 1.91837 1.90344 1.90412 1.85531 1.97307 1.90459 1.90496 1.91156 1.91197 1.85386 1.97445 1.88687 1.90783 1.91527 1.92003 1.85534 1.93721 1.94724 1.93678 1.88110 1.87742 1.88125 2.15855 2.05751 2.06706 2.11879 2.03808 2.12631 -3.13308 0.00917 -3.13980 1.01352 -1.00745 -1.00653 -3.13639 1.12582 1.01376 -1.11610 -3.13707 -3.11175 -0.98320 1.03787 1.03782 -3.11681 -1.09574 -0.98220 1.14635 -3.11577 -3.12424 1.02617 -0.99406 -0.99470 -3.12748 1.13549 1.02607 -1.10670 -3.12692 -3.13672 1.01711 -1.00299 1.01741 -1.11194 -3.13204 -1.00378 -3.13313 1.12996 3.14107 1.01058 -1.01029 -1.00954 -3.14002 1.12229 1.01091 -1.11957 -3.14044 -3.10289 -0.97520 1.04649 -0.97392 1.15377 -3.10772 1.04616 -3.10933 -1.08763 -3.13389 1.01715 -1.00319 -1.00349 -3.13563 1.12722 1.01711 -1.11503 -3.13537 -3.13502 1.01888 -1.00138 1.01970 -1.10958 -3.12984 -1.00163 -3.13092 1.13201 3.13905 1.00881 -1.01334 -1.01202 3.14093 1.11877 1.00841 -1.12183 3.13920 -3.10603 -0.98356 1.04757 -0.97740 1.14507 -3.10698 1.04356 -3.11715 -1.08602 3.14135 -1.01012 1.00884 -1.01027 1.12144 3.14041 1.00901 3.14072 -1.12350 3.10236 0.97764 -1.03493 0.97636 -1.14836 3.12226 -1.04324 3.11522 1.10265 -1.04828 3.13661 1.03840 3.10710 1.00880 -1.08940 1.08030 -1.01800 -3.11621 2.10325 -1.02533 -2.07124 1.08337 -0.03587 3.11874 -3.13201 0.00889 -0.00350 3.13740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000005 0.009001 0.002072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.162253e-08 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 49 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 44 45 46 17 47 48 1.4142 0.9868 1.5452 1.5453 1.1103 1.1105 1.5453 1.1104 1.1104 1.5452 1.1104 1.1103 1.5452 1.1104 1.1105 1.5454 1.1105 1.1103 1.5454 1.1104 1.1104 1.5454 1.1103 1.1101 1.5453 1.1104 1.1105 1.545 1.1106 1.1104 1.5458 1.1104 1.1104 1.5528 1.1097 1.1084 1.544 1.1094 1.1094 1.5138 1.1111 1.1091 1.1066 1.1057 1.1066 1.3547 1.0987 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 17 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 44 44 45 14 14 17 1 1 16 1 2 2 2 2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 49 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 17 47 47 16 48 48 110.9644 113.4673 109.3034 109.1764 109.2704 109.1825 106.1833 113.3531 109.2052 109.3276 109.2365 109.2757 106.1931 113.3154 109.2334 109.3015 109.1836 109.363 106.1968 113.4426 109.2643 109.2011 109.2829 109.2072 106.187 113.4758 109.1457 109.3169 109.1839 109.2775 106.1828 113.3684 109.233 109.2977 109.2395 109.2617 106.1896 113.2596 109.2452 109.3403 109.1684 109.382 106.2019 113.4397 109.2577 109.2147 109.2603 109.2234 106.1897 113.3766 109.1595 109.3193 109.2255 109.3254 106.1825 113.3615 109.3207 109.3496 109.1814 109.1909 106.186 112.8367 109.4185 109.9145 109.0602 109.0963 106.3003 113.0488 109.1252 109.1454 109.5252 109.5481 106.2179 113.1304 108.1095 109.3078 109.7379 110.0113 106.2995 110.9932 111.5699 110.9702 107.7786 107.5686 107.7869 123.6699 117.8869 118.4392 121.3984 116.7715 121.8301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 49 49 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 43 43 14 14 47 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 10 10 10 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 14 14 14 14 14 14 16 16 16 17 17 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 16 48 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45 46 17 47 17 47 17 47 1 48 1 -179.5246 0.5017 -179.9075 58.0589 -57.7342 -57.6803 -179.714 64.4929 58.0715 -63.9621 -179.7552 -178.3356 -56.3751 59.4236 59.419 -178.6205 -62.8218 -56.318 65.6425 -178.5587 -179.0359 58.7664 -56.982 -57.0197 -179.2174 65.0342 58.7619 -63.4357 -179.1841 -179.7427 58.251 -57.4906 58.269 -63.7373 -179.4789 -57.5362 -179.5425 64.7159 179.966 57.8978 -57.89 -57.8466 -179.9149 64.2973 57.9154 -64.1528 -179.9406 -177.8467 -55.935 59.898 -55.8617 66.0501 -178.1169 59.8794 -178.2089 -62.3759 -179.5809 58.2573 -57.4982 -57.5163 -179.6781 64.5664 58.2551 -63.9067 -179.6622 -179.6404 58.3573 -57.393 58.405 -63.5973 -179.3477 -57.4084 -179.4106 64.839 179.8507 57.798 -58.0634 -57.989 179.9583 64.0969 57.7727 -64.28 179.8586 -177.9979 -56.3863 59.9884 -56.0325 65.5792 -178.0462 59.7581 -178.6303 -62.2557 179.9723 -57.8883 57.7891 -57.8975 64.2419 179.9193 57.798 179.9374 -64.3852 177.767 56.0263 -59.28 55.953 -65.7877 178.906 -59.7598 178.4995 63.1932 -60.0666 179.71 59.4918 178.0182 57.7949 -62.4233 61.8909 -58.3325 -178.5506 120.4841 -58.7748 -118.6942 62.0469 -2.0783 178.6628 -179.4644 0.508 -0.2093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,17,1/CRV:15.3,16.3/rA:49OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.996914 0.000000 12.159209 1.534689 0.000000 9.638013 1.534685 2.536126 0.000000 13.502669 2.536244 1.534693 3.901249 0.000000 8.509057 2.536270 3.901273 1.534705 5.072514 0.000000 14.685719 3.901311 2.536220 5.072346 1.534696 6.399216 0.000000 7.127547 3.901147 5.072104 2.535977 6.398996 1.534655 7.608324 0.000000 16.018161 5.072645 3.901419 6.399281 2.536401 7.608915 1.534710 8.918672 0.000000 6.061441 5.072540 6.399113 3.901209 7.608784 2.536270 8.918731 1.534740 10.145185 0.000000 17.214897 6.399098 5.072271 7.608397 3.901209 8.918655 2.536050 10.144374 1.534469 11.445541 0.000000 4.645973 6.397405 7.606380 5.070254 8.916843 3.899717 10.142600 2.534277 11.443842 1.533896 12.678650 0.000000 18.540189 7.609988 6.400282 8.919831 5.073744 10.146258 3.902226 11.446597 2.537343 12.682528 1.535242 13.975122 0.000000 3.731451 7.610367 8.920037 6.400418 10.146611 5.074097 11.447058 3.902513 12.683012 2.537828 13.977264 1.537499 15.220354 0.000000 19.744758 8.916346 7.606937 10.143063 6.396496 11.443442 5.070719 12.679040 3.897753 13.973817 2.534675 15.213317 1.527172 16.507458 0.000000 2.319424 8.878433 10.104657 7.568531 11.405364 6.358850 12.640876 5.032555 13.935818 3.861014 15.176926 2.498288 16.468987 1.496051 17.711589 0.000000 1.388596 9.827955 11.054186 8.531040 12.346661 7.321175 13.582376 6.019028 14.871484 4.845332 16.112917 3.542665 17.400560 2.491294 18.643521 1.338434 0.000000 11.087911 1.107038 2.176082 2.176242 2.767296 2.767143 4.195554 4.195456 5.192086 5.192046 6.582829 6.581211 7.690249 7.690622 9.048587 9.011775 9.859563 0.000000 11.220011 1.107065 2.176075 2.176166 2.767234 2.767848 4.194915 4.195218 5.191937 5.192330 6.582034 6.581250 7.690080 7.691205 9.047882 9.010894 10.033637 1.765734 0.000000 12.224737 2.176191 1.107077 2.767178 2.176130 4.195475 2.766808 5.191326 4.195266 6.582468 5.191106 7.686249 6.583343 9.052426 7.687276 10.164937 11.188396 3.093060 2.539554 0.000000 12.103729 2.176219 1.107062 2.767332 2.176115 4.195102 2.767658 5.191625 4.195333 6.582347 5.191995 7.686327 6.583420 9.052038 7.687986 10.165830 11.032679 2.539589 3.093080 1.765644 0.000000 9.720472 2.176116 2.767492 1.107117 4.195328 2.176236 5.191728 2.766605 6.582692 4.194901 7.688366 5.189133 9.052243 6.583400 10.203682 7.648637 8.704120 3.093136 2.539180 2.536340 3.090870 0.000000 9.568266 2.176179 2.766765 1.107082 4.194973 2.176255 5.191503 2.767549 6.582282 4.195457 7.688309 5.189746 9.051801 6.583574 10.203573 7.650360 8.503578 2.540106 3.093125 3.089422 2.535737 1.765651 0.000000 13.577294 2.767832 2.176172 4.195660 1.107044 5.192331 2.176111 6.582990 2.767102 7.689501 4.195196 9.050083 5.192852 10.207473 6.579001 11.509946 12.372280 2.536770 3.091013 3.093081 2.539234 4.736649 4.394940 0.000000 13.684582 2.766994 2.176187 4.195026 1.107064 5.191765 2.176067 6.582075 2.767808 7.688727 4.195170 9.049275 5.193617 10.206937 6.579195 11.508381 12.510562 3.089752 2.535769 2.539943 3.093082 4.394605 4.735770 1.765727 0.000000 8.795578 2.766798 4.195111 2.176046 5.191525 1.107093 6.582220 2.176218 7.688701 2.767683 9.050705 4.194535 10.206253 5.194384 11.546125 6.542577 7.594976 3.089141 2.536186 4.395226 4.735941 2.539854 3.093093 5.370919 5.071954 0.000000 8.625893 2.767667 4.195195 2.176024 5.192133 1.107032 6.582762 2.176323 7.689262 2.767629 9.051443 4.194159 10.206780 5.193668 11.546852 6.543508 7.363193 2.536404 3.091723 4.736335 4.394129 3.093055 2.539230 5.073173 5.371309 1.765827 0.000000 14.740198 4.195343 2.767777 5.191950 2.176220 6.582700 1.107073 7.688451 2.176041 9.051168 2.766631 10.202724 4.195835 11.550494 5.190778 12.689175 13.691951 4.736506 4.394081 2.536173 3.091592 5.072511 5.370949 3.093098 2.539219 6.711261 6.940163 0.000000 14.639856 4.195492 2.767070 5.191742 2.176266 6.582614 1.107057 7.688514 2.176031 9.051238 2.767284 10.202719 4.195780 11.550351 5.191209 12.689874 13.565003 4.395641 4.736075 3.089054 2.536344 5.370687 5.072080 2.540004 3.093101 6.939574 6.711698 1.765640 0.000000 7.239589 4.194811 5.191391 2.767126 6.581989 2.176232 7.688061 1.107198 9.050706 2.176282 10.204071 2.765506 11.549587 4.196582 12.727138 5.153080 6.262811 4.736112 4.393920 5.071752 5.371022 2.535412 3.090898 6.939929 6.710446 2.539569 3.093317 7.607923 7.810251 0.000000 7.032390 4.195441 5.191380 2.766981 6.582496 2.176338 7.688465 1.107136 9.051196 2.176376 10.204674 2.764848 11.550059 4.195794 12.727752 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,17,1/CRV:15.3,16.3/rA:49OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.286334 0.000000 12.497757 1.545196 0.000000 9.920347 1.545296 2.584051 0.000000 13.849110 2.582351 1.545284 3.966618 0.000000 8.739247 2.581840 3.965977 1.545242 5.164042 0.000000 15.077955 3.966233 2.583710 5.167714 1.545237 6.512280 0.000000 7.350714 3.966458 5.168221 2.584292 6.513436 1.545386 7.751725 0.000000 16.419417 5.164999 3.966653 6.513651 2.582708 7.746493 1.545399 9.080965 0.000000 6.228883 5.162816 6.511463 3.965599 7.744653 2.581195 9.077764 1.545369 10.326709 0.000000 17.659632 6.513089 5.167503 7.751454 3.966578 9.079398 2.583806 10.335319 1.545288 11.651400 0.000000 4.806010 6.511362 7.750292 5.166677 9.078653 3.964745 10.333465 2.582583 11.652912 1.544972 12.916764 0.000000 18.993908 7.747891 6.513900 9.081405 5.165673 10.329195 3.967076 11.655607 2.582985 12.909045 1.545801 14.230501 0.000000 3.830803 7.742975 9.077453 6.512066 10.324258 5.161763 11.649835 3.967340 12.905732 2.580764 14.225912 1.552813 15.487527 0.000000 20.235283 9.074765 7.744797 10.328713 6.508088 11.647700 5.161108 12.912474 3.961909 14.222449 2.577304 15.493695 1.544044 16.798032 0.000000 2.414864 9.048556 10.306059 7.723538 11.622468 6.481188 12.888251 5.140556 14.199410 3.933566 15.470727 2.559190 16.778204 1.513765 18.047028 0.000000 1.414244 10.056262 11.326710 8.747782 12.630695 7.491807 13.907979 6.176408 15.209215 4.954809 16.490379 3.634312 17.789707 2.529924 19.066780 1.354696 0.000000 11.385532 1.110350 2.180557 2.180217 2.809931 2.822432 4.258151 4.260221 5.285559 5.300694 6.698500 6.703512 7.832125 7.848093 9.211991 9.202381 10.107984 0.000000 11.466153 1.110490 2.179015 2.179181 2.811045 2.796834 4.248104 4.245349 5.278429 5.257561 6.683270 6.673065 7.818924 7.789483 9.193908 9.144387 10.212237 1.775778 0.000000 12.552787 2.179297 1.110368 2.813519 2.179781 4.245808 2.805491 5.282173 4.249832 6.675161 5.276876 7.819114 6.685880 9.185060 7.814106 10.345064 11.439873 3.095528 2.531939 0.000000 12.478269 2.180890 1.110375 2.812917 2.180294 4.263431 2.819720 5.293284 4.259837 6.709566 5.295767 7.844480 6.702147 9.235051 7.835194 10.395863 11.346524 2.539213 3.095618 1.775814 0.000000 9.998487 2.179738 2.800906 1.110351 4.247330 2.179045 5.270370 2.815079 6.681183 4.243808 7.813174 5.280528 9.196089 6.675500 10.369236 7.787385 8.904135 3.095446 2.544029 2.572691 3.115896 0.000000 9.881267 2.180607 2.825771 1.110331 4.263229 2.181356 5.304036 2.812178 6.707628 4.265358 7.852205 5.292432 9.229859 6.713230 10.411463 7.828572 8.756847 2.527064 3.095361 3.157478 2.599110 1.775808 0.000000 13.934729 2.817861 2.180139 4.258005 1.110365 5.295341 2.180339 6.701258 2.811314 7.844155 4.256326 9.222894 5.285602 10.410297 6.690691 11.748525 12.677289 2.588839 3.146303 3.095508 2.530756 4.785416 4.449671 0.000000 13.988527 2.802942 2.179388 4.248674 1.110457 5.266332 2.179425 6.680332 2.810694 7.799624 4.251095 9.188147 5.280201 10.350704 6.683540 11.689808 12.746820 3.119729 2.573716 2.540161 3.095374 4.444729 4.791253 1.775806 0.000000 8.985242 2.811305 4.244222 2.178656 5.275555 1.110490 6.676429 2.179278 7.813393 2.792428 9.190000 4.241879 10.372064 5.252061 11.727981 6.630235 7.718028 3.155631 2.568003 4.421006 4.788093 2.529659 3.095645 5.476928 5.141505 0.000000 8.858818 2.807994 4.260334 2.180768 5.285092 1.110344 6.701906 2.180384 7.833023 2.825309 9.221712 4.260541 10.399162 5.301123 11.763640 6.681803 7.550596 2.592376 3.108155 4.786718 4.471066 3.095457 2.541476 5.180971 5.438732 1.775766 0.000000 15.118319 4.249079 2.812259 5.282643 2.179693 6.680652 1.110366 7.823298 2.179920 9.189579 2.809479 10.379619 4.252271 11.727201 5.275153 12.913384 13.994587 4.787575 4.431786 2.576519 3.146746 5.149191 5.487240 3.095642 2.534134 6.782348 7.042706 0.000000 15.069498 4.260113 2.813225 5.290935 2.180544 6.704750 1.110383 7.842097 2.180219 9.228613 2.815606 10.411381 4.258008 11.781045 5.282683 12.967599 13.932369 4.461415 4.788486 3.125132 2.593049 5.446374 5.192117 2.537178 3.095637 7.041414 6.847090 1.775778 0.000000 7.463434 4.246162 5.265733 2.797950 6.678105 2.179908 7.806691 1.110267 9.191033 2.178897 10.368117 2.813849 11.733924 4.248024 12.931508 5.249053 6.405848 4.786214 4.445600 5.143750 5.438881 2.571131 3.108628 7.038290 6.803055 2.547065 3.095535 7.720172 7.928885 0.000000 7.280174 4.265460 5.311798 2.830316 6.712495 2.181039 7.862070 1.110130 9.236799 2.181565 10.429999 2.809371 11.788131 4.267373 12.997729 5.279669 6.167514 4.449296 4.790111 5.498387 5.202278 3.166351 2.603280 6.832861 7.051041 3.095536 2.524727 7.986382 7.795147 1.775640 0.000000 16.494280 5.289812 4.256147 6.697483 2.814191 7.837835 2.180187 9.219280 1.110408 10.404794 2.180124 11.768469 2.812260 12.977966 4.251230 14.305751 15.250750 5.174636 5.468702 4.786122 4.449498 7.037758 6.828942 2.585907 3.138698 7.954801 7.766431 3.095624 2.533774 9.458513 9.326520 0.000000 16.532977 5.274472 4.251156 6.685559 2.807600 7.810635 2.179673 9.197484 1.110466 10.363529 2.179688 11.734331 2.810008 12.922408 4.249796 14.250413 15.301303 5.451084 5.151613 4.444424 4.790587 6.805936 7.051547 3.128674 2.577994 7.719105 7.932206 2.537317 3.095499 9.279143 9.481789 1.775879 0.000000 6.588218 5.273509 6.670666 4.241687 7.808255 2.811524 9.181029 2.179038 10.364044 1.110614 11.721879 2.179547 12.929369 2.790630 14.271906 4.195565 5.315253 5.485597 5.131935 6.767987 7.041040 4.413859 4.787766 7.962162 7.704967 2.564188 3.161926 9.244133 9.460922 2.528820 3.095962 10.484384 10.282028 0.000000 6.387289 5.283811 6.704473 4.261582 7.832732 2.806424 9.225055 2.180987 10.399845 1.110446 11.773261 2.180718 12.973863 2.821578 14.328375 4.239731 5.030949 5.186630 5.425600 7.040458 6.859266 4.786266 4.477568 7.774689 7.918214 3.100185 2.594548 9.465774 9.347469 3.095443 2.542697 10.359535 10.459225 1.775944 0.000000 17.692344 6.687599 5.284669 7.827201 4.253166 9.199140 2.812942 10.387490 2.180904 11.736789 1.110407 12.951923 2.179549 14.287288 2.803708 15.489740 16.561635 7.045481 6.799435 5.157961 5.476847 7.730613 7.976283 4.789349 4.441615 9.265045 9.470539 2.581447 3.140054 10.301531 10.522794 3.096349 2.536624 11.769109 11.960881 0.000000 17.658885 6.701913 5.291136 7.839927 4.259369 9.224599 2.815483 10.409370 2.181303 11.775671 1.110437 12.985456 2.179694 14.340032 2.803087 15.543268 16.517541 6.835824 7.044631 5.457747 5.183896 7.938130 7.782911 4.455277 4.790238 9.464466 9.334324 3.134209 2.590863 10.466071 10.385814 2.536350 3.096352 11.948587 11.876106 1.775812 0.000000 4.974567 6.681107 7.808126 5.268628 9.192655 4.249574 10.367629 2.801774 11.733800 2.181384 12.936161 1.109722 14.289514 2.183613 15.502882 2.775322 4.012195 7.044901 6.803602 7.719141 7.931212 5.146776 5.440856 9.465451 9.277090 4.447883 4.790790 10.295343 10.466169 2.575858 3.112136 11.951438 11.796648 2.546420 3.096929 12.876535 13.021179 0.000000 4.672033 6.720561 7.874300 5.321301 9.246859 4.272322 10.444137 2.837104 11.799923 2.186824 13.020342 1.108440 14.364927 2.183134 15.592559 2.804796 3.587623 6.842297 7.053130 7.998484 7.811918 5.509041 5.213233 9.339164 9.484105 4.794001 4.456699 10.533943 10.404485 3.172010 2.610184 11.874628 11.982647 3.099408 2.532097 13.091002 12.994899 1.774995 0.000000 19.088207 7.817781 6.687253 9.201682 5.278441 10.373750 4.251039 11.742763 2.809080 12.934810 2.178075 14.293367 1.109405 15.497669 2.181714 16.817488 17.864666 7.941639 7.730478 6.807208 7.047722 9.283071 9.478923 5.458337 5.156984 10.297671 10.470722 4.442236 4.788312 11.799011 11.977193 3.133807 2.579027 12.860074 13.018029 2.532731 3.093448 14.337111 14.511496 0.000000 19.056645 7.829266 6.691877 9.211948 5.282669 10.395570 4.252392 11.761515 2.808602 12.969332 2.178297 14.323119 1.109351 15.545530 2.181969 16.866129 17.823163 7.755438 7.945933 7.036655 6.822447 9.456071 9.316501 5.166861 5.458913 10.476464 10.346878 4.784404 4.447787 11.942377 11.856628 2.581004 3.129671 13.023578 12.939375 3.093472 2.534140 14.466562 14.424386 1.774513 0.000000 4.445956 7.766303 9.140026 6.634395 10.319175 5.233832 11.676665 4.212245 12.881595 2.775086 14.228962 2.172184 15.449689 1.111110 16.784586 2.159190 3.235282 7.925244 7.654070 9.199920 9.427509 6.734924 7.009553 10.447986 10.226631 5.086631 5.444433 11.715728 11.910763 4.395076 4.762034 12.988834 12.803139 2.522661 3.115888 14.258721 14.428048 2.533193 3.087928 15.380635 15.536812 0.000000 4.057854 7.843236 9.236838 6.714782 10.410716 5.294658 11.785770 4.269884 12.985222 2.818939 14.347211 2.186376 15.562929 1.109107 16.909485 2.161174 2.646026 7.791077 7.921528 9.473009 9.365093 7.049965 6.869325 10.378652 10.459540 5.436465 5.199252 11.965080 11.895820 4.795812 4.478601 12.962901 13.019354 3.121432 2.604765 14.492816 14.444494 3.098121 2.532222 15.587848 15.542120 1.776630 0.000000 20.277751 9.251708 7.870450 10.437962 6.729851 11.802317 5.323244 13.014531 4.286496 14.365871 2.846847 15.593732 2.198368 16.936454 1.106575 18.151979 19.132571 9.350305 9.498675 7.981812 7.803745 10.507930 10.402698 6.854703 7.075325 11.984251 11.891278 5.499552 5.210749 13.054202 13.005493 4.474521 4.815928 14.499355 14.452865 3.170035 2.619921 15.617763 15.614393 3.108345 2.546826 16.994746 17.032471 0.000000 21.168382 9.944144 8.674812 11.253117 7.362735 12.524957 6.100997 13.833049 4.781802 15.104394 3.540867 16.411388 2.205000 17.682562 1.105726 18.961483 19.976334 10.027879 10.010373 8.784123 8.804551 11.327337 11.366935 7.469250 7.461050 12.565928 12.599126 6.264268 6.272862 13.881525 13.943267 4.940928 4.937034 15.123267 15.175566 3.819047 3.821074 16.446648 16.530853 2.528484 2.532194 17.643362 17.765046 1.787274 0.000000 20.302097 9.237354 7.861281 10.423588 6.722281 11.778222 5.317055 12.992201 4.283408 14.329645 2.842016 15.560947 2.198078 16.887319 1.106577 18.101224 19.166252 9.502293 9.313990 7.773176 7.996980 10.345815 10.543700 7.074964 6.840100 11.822913 11.995567 5.196663 5.500316 12.916687 13.110628 4.814536 4.473236 14.347178 14.519278 2.615218 3.161613 15.491559 15.689887 2.549650 3.108405 16.846502 17.069848 1.785568 1.787369 0.000000 2.625808 9.303899 10.482750 7.924859 11.844742 6.790328 13.048979 5.385841 14.399173 4.350545 15.620353 2.915737 16.961761 2.248195 18.188397 1.098681 2.111850 9.580414 9.375091 10.405800 10.590061 7.834354 8.055765 12.068761 11.894998 6.898124 7.153195 12.981287 13.141559 5.264500 5.567145 14.586885 14.436907 4.527222 4.883820 15.561944 15.703860 2.689713 3.228819 16.989757 17.119206 2.618882 3.138016 18.303878 19.125584 18.176538 0.000000 2.148358 10.073237 11.391346 8.844336 12.634817 7.534067 13.953443 6.334384 15.205970 5.054345 16.523037 3.940408 17.781717 2.793575 19.090404 2.149677 1.101124 10.003903 10.252665 11.609177 11.390253 9.133424 8.823201 12.585144 12.768451 7.794563 7.430196 14.126101 13.961862 6.741699 6.277163 15.167594 15.312235 5.466719 4.885294 16.667240 16.536965 4.566655 3.808526 17.869003 17.746891 3.538213 2.443516 19.143585 19.973861 19.252607 3.108237 0.000000 0.986784 11.942418 13.170448 10.601974 14.502049 9.401996 15.745413 8.049269 17.070864 6.904529 18.323669 5.539835 19.644588 4.522780 20.896887 3.230051 1.993100 11.970242 12.152775 13.282567 13.115030 10.749233 10.516919 14.529416 14.667464 9.684597 9.429848 15.834199 15.707406 8.248815 7.916254 17.096636 17.207149 7.306334 6.935370 18.398289 18.297647 5.822919 5.315416 19.759249 19.665034 5.170365 4.544558 20.916699 21.821569 21.000443 3.585716 2.264140 0.000000 4.3258352 0.0523081 0.0520620 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= 207 208 209 209 210 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 13861 NPrTT= 67614 LenC2= 9449 LenP2D= 29122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.08D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 204 205 206 206 206 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -702.584815026620 -702.747928016453 -0.163112989834 -703.093346493852 -0.345418477398 -703.092413508369 0.000932985483 -703.110911804727 -0.018498296358 -703.111838839575 -0.000927034847 -703.111864538085 -0.000025698510 -703.111599860408 0.000264677676 -703.111599970370 -0.000000109962 -703.111600053091 -0.000000082721 -703.111600069553 -0.000000016462 -703.111600074550 -0.000000004997 -703.111600074869 -0.000000000319 -703.111600074875 -0.000000000006 -703.111600075 14 6.997401072851e+02 -3.773464764772e+03 1.300382669719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675804. IVT= 185724 IEndB= 185724 NGot= 402653184 MDV= 24466201 LenX= 24466201 LenY= 24411004 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.15916565e-02 1.83313041e-01 7.43562723e-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 8 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 1 1 -0.021695002 -0.012865678 -0.000403549 -0.000174622 -0.006893568 -0.001845116 0.000227982 0.006861237 0.001795928 0.000177255 0.006819332 0.001788403 -0.000116140 -0.006853838 -0.001820821 -0.000178608 -0.006789336 -0.001881830 0.000253769 0.006696233 0.001760671 0.000000813 0.006479840 0.001722685 0.000014214 -0.006497224 -0.001724952 0.000034943 -0.006031764 -0.002290218 0.001428312 0.006030404 0.001628058 0.001721327 0.004594377 0.001126370 0.001068423 -0.000761473 -0.000109183 0.000408639 0.003319724 -0.001189694 0.005746598 0.002016930 0.000661579 0.014211820 0.013449287 0.002609015 -0.005635732 -0.006185507 -0.011027629 -0.000061604 -0.000503862 0.002075555 0.000040713 0.000636399 -0.002005783 0.000041779 0.000527194 -0.002038756 -0.000062384 -0.000632385 0.002014725 0.000047178 0.000540507 -0.002007133 -0.000055657 -0.000619347 0.002007594 -0.000063118 -0.000501590 0.002066136 0.000035351 0.000641834 -0.002008724 0.000039264 0.000626474 -0.001986754 -0.000058882 -0.000494625 0.002081793 0.000023158 0.000513025 -0.002036382 -0.000076773 -0.000645431 0.002007921 0.000059237 0.000589141 -0.001924409 -0.000033299 -0.000565029 0.001960614 -0.000031908 -0.000487207 0.002060781 0.000069369 0.000663405 -0.001995922 0.000002284 0.000752298 -0.001922593 -0.000159866 -0.000470831 0.002121249 0.000054298 0.000490840 -0.002229181 -0.000047978 -0.000768526 0.002158591 0.000092375 0.000597232 -0.001765103 -0.000414285 0.000301296 0.001497303 -0.000820244 0.000408012 -0.001220323 -0.000898722 -0.000300970 0.001202988 0.003040465 -0.000254148 -0.000725765 -0.000742455 -0.001613938 0.000897233 -0.000725907 -0.005184206 0.004512523 0.006533875 0.002906937 0.000968100 -0.000522112 -0.002113666 -0.006540481 -0.004489200 -0.003604904 -0.002684846 0.006800345 0.007506960 0.010512242 -0.005109290 -0.002329862 0.002147087 0.021695002 0.003971104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.119600173664 -703.119695980029 -0.000095806365 -703.119717146495 -0.000021166466 -703.119716663522 0.000000482974 -703.119717485921 -0.000000822399 -703.119717486321 -0.000000000400 -703.119717493360 -0.000000007038 -703.119717494046 -0.000000000686 -703.119717494084 -0.000000000038 -703.119717494 9 6.991369218135e+02 -3.743102797136e+03 1.285486518622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675804. IVT= 185724 IEndB= 185724 NGot= 402653184 MDV= 24466201 LenX= 24466201 LenY= 24411004 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781393 -9.944704 -9.892193 -9.884763 -9.883918 -9.883611 -9.883022 -9.882053 -9.881694 -9.881319 -9.881205 -9.881128 -9.881101 -9.881059 -9.881016 -9.880984 -9.875951 -0.953775 -0.729671 -0.723961 -0.713709 -0.699333 -0.681157 -0.659590 -0.635030 -0.607659 -0.578136 -0.548328 -0.522273 -0.509884 -0.507827 -0.503269 -0.501736 -0.495546 -0.478801 -0.426274 -0.419858 -0.409486 -0.397052 -0.385499 -0.377048 -0.374249 -0.367018 -0.364174 -0.356790 -0.346330 -0.340761 -0.336525 -0.326728 -0.320194 -0.314472 -0.306537 -0.304450 -0.299784 -0.291556 -0.289086 -0.286781 -0.279042 -0.278426 -0.273897 -0.271708 -0.271105 -0.269845 -0.268296 -0.266851 -0.266680 -0.244465 -0.179832 0.000434 0.030185 0.088125 0.089185 0.089745 0.092131 0.095377 0.100968 0.109973 0.113153 0.121832 0.124160 0.134774 0.139478 0.141988 0.149093 0.150626 0.152140 0.155847 0.159277 0.163838 0.167253 0.170730 0.173028 0.173956 0.181237 0.182987 0.188074 0.191219 0.196124 0.196409 0.198688 0.202265 0.203444 0.204997 0.205870 0.212363 0.218723 0.223521 0.232642 0.235167 0.239214 0.240930 0.249877 0.255337 0.260925 0.272112 0.276238 0.281355 0.282422 0.289063 0.292481 0.307880 0.310015 0.310457 0.311969 0.312832 0.314488 0.322582 0.328851 0.337493 0.341443 0.350868 0.356553 0.365517 0.370991 0.375729 0.384388 0.389494 0.394295 0.395129 0.401654 0.419530 0.427943 0.433698 0.442795 0.449449 0.468974 0.473582 0.480071 0.482779 0.495722 0.501892 0.509357 0.516911 0.523372 0.532079 0.535279 0.547791 0.557252 0.560855 0.565076 0.585141 0.592789 0.647521 0.672264 0.680298 0.706932 0.752506 0.808310 0.838936 0.849290 0.855601 0.874962 0.892342 0.905918 0.935175 0.946964 0.960809 0.964351 0.967739 0.979221 0.985476 0.989731 0.996988 1.005424 1.010760 1.013135 1.031108 1.032375 1.041174 1.081413 1.086522 1.096231 1.104524 1.115642 1.119979 1.140409 1.141535 1.156992 1.162445 1.172781 1.178523 1.180340 1.185690 1.187380 1.191684 1.203803 1.230140 1.236482 1.275754 1.322789 1.348748 1.368424 1.401220 1.458814 1.522392 1.581123 1.664939 22.395252 22.490070 22.529304 22.560594 22.582545 22.602418 22.622110 22.640655 22.656783 22.670391 22.681815 22.690066 22.696451 22.698062 22.698905 22.703609 41.490746 29.117965 15.958669 15.958177 15.956154 15.958933 15.958320 15.958079 15.958211 15.958098 15.958465 15.958008 15.959680 15.958329 15.957744 15.957329 15.957334 15.957733 2.604514 1.324394 1.339911 1.363525 1.390888 1.418703 1.443959 1.464692 1.482580 1.501640 1.515909 1.492656 1.114965 1.218933 1.319817 1.224966 1.340542 1.566406 0.806287 0.835141 0.890855 1.000947 1.078257 1.039309 1.010212 1.146447 1.088629 1.066965 1.088053 1.230722 1.208944 1.145115 1.282994 1.422969 1.230655 1.418450 1.290381 1.382241 1.497054 1.330623 1.155252 1.133843 1.196144 1.110887 1.170358 1.422192 1.021438 1.020280 1.010588 1.581276 1.678725 1.560979 1.350229 0.972837 0.988554 0.945296 0.961840 0.951320 1.152190 1.189043 1.083335 1.218053 1.040762 1.092188 1.225953 1.151860 1.232853 0.790355 1.590943 1.019356 1.087893 1.259178 1.258983 1.135544 1.264082 1.134970 1.050634 1.022828 1.139453 1.205151 1.086609 1.203637 1.074872 1.222983 1.226998 1.117215 1.196130 1.434647 1.344095 1.314328 1.266528 1.440431 1.497628 1.525820 1.695417 1.353365 1.378015 1.381317 1.375344 1.127776 1.260092 1.576329 1.734254 1.290152 1.073110 1.139224 1.035527 1.017098 1.195838 1.973725 1.335391 1.468393 1.368588 1.859848 1.511344 1.568386 1.662786 1.788770 1.699900 1.643444 1.619197 1.477085 1.830388 2.448694 2.099021 1.953715 1.592264 2.206027 2.172545 2.089553 1.869272 1.863709 2.098691 1.924043 2.551700 2.891122 2.794816 1.977498 1.782385 2.017054 1.795486 1.419749 1.214332 2.184129 2.423570 2.139591 2.146782 2.548342 1.970194 2.302829 2.873517 3.098843 2.233606 2.761510 3.099631 3.039383 3.013190 3.068805 3.092036 3.117211 3.093686 2.416759 2.795738 3.124562 3.083608 2.447134 2.875135 3.081036 3.089140 3.070256 3.074293 2.439934 2.530226 2.576255 2.660701 2.590158 2.606821 2.570582 2.568330 2.733896 2.558828 2.549018 2.551273 2.556678 2.566258 2.559732 2.551524 2.574541 2.598152 2.671811 2.786185 2.687109 2.750929 2.784636 2.826566 2.737150 2.768228 2.803419 2.841939 4.903978 57.395322 57.416018 57.417323 57.417845 57.416411 57.413681 57.409610 57.404018 57.396672 57.388307 57.380835 57.374480 57.377007 57.370403 57.373291 57.389507 105.849239 6.991369218135D+02 PT2127.600S 2017-09-19T10:22:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O 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 H H -0.422267 -0.395973 -0.395775 -0.395590 -0.395042 -0.394476 -0.392266 -0.394177 -0.382005 -0.383527 -0.360220 -0.381718 -0.360118 -0.470875 -0.710386 -0.144743 -0.238262 0.198035 0.198408 0.198468 0.198320 0.198621 0.198336 0.197838 0.198030 0.198298 0.197521 0.197129 0.197012 0.198737 0.198777 0.194362 0.194490 0.196035 0.197340 0.191751 0.191651 0.201507 0.212894 0.196506 0.196435 0.200845 0.195729 0.213014 0.217664 0.213076 0.248728 0.229627 0.352239 0.00000 -9.88361 -9.88302 -9.88205 -9.88169 -9.88132 -9.88121 -9.88113 -9.88110 -9.88106 -9.88102 -9.88098 -9.87595 -0.95378 -0.72967 -0.72396 -0.71371 -0.69933 -0.68116 -0.65959 -0.63503 -0.60766 -0.57814 -0.54833 -0.52227 -0.50988 -0.50783 -0.50327 -0.50174 -0.49555 -0.47880 -0.42627 -0.41986 -0.40949 -0.39705 -0.38550 -0.37705 -0.37425 -0.36702 -0.36417 -0.35679 -0.34633 -0.34076 -0.33653 -0.32673 -0.32019 -0.31447 -0.30654 -0.30445 -0.29978 -0.29156 -0.28909 -0.28678 -0.27904 -0.27843 -0.27390 -0.27171 -0.27110 -0.26984 -0.26830 -0.26685 -0.26668 -0.24447 -0.17983 0.00043 0.03019 0.08812 0.08919 0.08975 0.09213 0.09538 0.10097 0.10997 0.11315 0.12183 0.12416 0.13477 0.13948 0.14199 0.14909 0.15063 0.15214 0.15585 0.15928 0.16384 0.16725 0.17073 0.17303 0.17396 0.18124 0.18299 0.18807 0.19122 0.19612 0.19641 0.19869 0.20226 0.20344 0.20500 0.20587 0.21236 0.21872 0.22352 0.23264 0.23517 0.23921 0.24093 0.24988 0.25534 0.26093 0.27211 0.27624 0.28135 0.28242 0.28906 0.29248 0.30788 0.31001 0.31046 0.31197 0.31283 0.31449 0.32258 0.32885 0.33749 0.34144 0.35087 0.35655 0.36552 0.37099 0.37573 0.38439 0.38949 0.39429 0.39513 0.40165 0.41953 0.42794 0.43370 0.44280 0.44945 0.46897 0.47358 0.48007 0.48278 0.49572 0.50189 0.50936 0.51691 0.52337 0.53208 0.53528 0.54779 0.55725 0.56085 0.56508 0.58514 0.59279 0.64752 0.67226 0.68030 0.70693 0.75251 0.80831 0.83894 0.84929 0.85560 0.87496 0.89234 0.90592 0.93518 0.94696 0.96081 0.96435 0.96774 0.97922 0.98548 0.98973 0.99699 1.00542 1.01076 1.01314 1.03111 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13232 0.85949 0.94840 0.89723 1.03283 1.24954 1.16717 0.26565 0.48425 0.39065 1.17431 0.81421 0.72346 0.61880 0.85950 0.88048 0.91076 0.04972 0.14888 0.20523 1.17431 0.81421 0.72344 0.61893 0.85939 0.88072 0.91074 0.04978 0.14942 0.20530 1.17431 0.81421 0.72345 0.61903 0.85932 0.88027 0.91134 0.04987 0.14840 0.20632 1.17431 0.81421 0.72353 0.61854 0.85951 0.88083 0.91042 0.04957 0.14945 0.20389 1.17431 0.81421 0.72356 0.61846 0.85946 0.87990 0.91132 0.04940 0.14790 0.20507 1.17431 0.81421 0.72357 0.61845 0.85930 0.88093 0.91049 0.04896 0.14991 0.20210 1.17431 0.81421 0.72353 0.61933 0.85870 0.87982 0.91254 0.04916 0.14762 0.20676 1.17431 0.81422 0.72387 0.61759 0.85967 0.88094 0.91023 0.04679 0.14886 0.19601 1.17431 0.81422 0.72371 0.61821 0.85992 0.87975 0.91175 0.04692 0.14454 0.19836 1.17432 0.81423 0.72487 0.61169 0.85867 0.88034 0.91002 0.03968 0.14552 0.19408 1.17433 0.81422 0.72560 0.61352 0.85071 0.87948 0.91621 0.03627 0.14177 0.22445 1.17431 0.81428 0.72449 0.60686 0.85299 0.88284 0.91266 0.04847 0.14692 0.19278 1.17429 0.81423 0.72496 0.64532 0.85917 0.88453 0.91866 0.08503 0.15558 0.19270 1.17427 0.81436 0.72498 0.68405 0.88453 0.89986 0.91392 0.17022 0.20046 0.23023 1.17438 0.81421 0.74887 0.45075 0.87580 0.82786 0.90192 0.04669 0.18548 0.11438 1.17451 0.81424 0.77056 0.44220 0.79614 0.80480 0.92966 0.06506 0.21378 0.20722 0.51396 0.29223 0.51387 0.29371 0.51388 0.29316 0.51391 0.29228 0.51386 0.29315 0.51392 0.29178 0.51391 0.29300 0.51385 0.29399 0.51383 0.29417 0.51397 0.29248 0.51378 0.29467 0.51379 0.29421 0.51375 0.29341 0.51385 0.29071 0.51368 0.29696 0.51364 0.29752 0.51352 0.29713 0.51406 0.29306 0.51354 0.29896 0.51352 0.29891 0.51387 0.28905 0.51360 0.27699 0.51417 0.29124 0.51419 0.29113 0.51090 0.29095 0.51347 0.29468 0.51096 0.27940 0.51144 0.27384 0.51095 0.27943 0.51086 0.25133 0.51468 0.27530 0.48809 0.15560 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 O 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 H H -0.427517 -0.385352 -0.386237 -0.386507 -0.384264 -0.383597 -0.382213 -0.385971 -0.372487 -0.371689 -0.353435 -0.376543 -0.356615 -0.454475 -0.696868 -0.140328 -0.218164 0.193809 0.192419 0.192966 0.193810 0.192989 0.194308 0.193089 0.192158 0.191999 0.193546 0.191552 0.191997 0.192835 0.195435 0.189358 0.188841 0.189347 0.192878 0.187498 0.187564 0.197073 0.209416 0.194587 0.194676 0.198150 0.191846 0.209645 0.214724 0.209619 0.237810 0.210015 0.356304 0.00000 -3.62556724e-02 2.75728787e-01 7.23580738e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0922 0.7008 1.8392 1.9703 -108.1395 -113.1219 -105.4447 -4.6856 -20.0213 -1.1537 0.7625 -4.2199 3.4573 -4.6856 -20.0213 -1.1537 -214.0997 -1.2205 1.8559 -7.5796 41.6450 218.4385 -49.1960 -2.0877 1.0089 3.7147 -24497.7040 -392.0228 -240.1697 -77.8131 -2281.6448 50.5306 -23.7094 -22.8722 -4.9816 -4592.5692 -4075.2830 -98.9709 -107.6525 -6.8515 28.7762 0 -703.1197175 9.09E-9 1.133E-5 0.5669121,-3.137362,2.5704499,-3.4836531,-14.885359,-0.8577814 C01 [X(C16H32O1)] -0.0362557 0.2757288 0.7235807 @ -0.000022866 -0.000052669 -0.000063174 -0.000001331 0.000003386 0.000006138 0.000001846 -0.000003433 -0.000005256 -0.000001014 -0.000002779 -0.000004698 -0.000004190 -0.000000382 0.000007577 0.000003385 0.000001649 0.000005780 0.000003672 0.000000341 -0.000006625 0.000001283 -0.000007156 -0.000005510 -0.000003519 -0.000006253 0.000008620 0.000001093 0.000007441 0.000004803 -0.000000441 0.000005497 -0.000008426 -0.000005909 -0.000008688 -0.000006646 0.000000719 -0.000003107 0.000010521 0.000008706 0.000002929 -0.000005680 0.000001728 0.000009253 -0.000003866 0.000013240 0.000033412 0.000040519 0.000025732 0.000017560 -0.000014862 -0.000001449 -0.000010970 0.000007675 0.000001053 0.000005280 0.000012321 0.000000352 0.000011997 -0.000007348 -0.000000256 -0.000004995 -0.000010427 0.000000727 0.000012474 -0.000008047 0.000000268 -0.000006712 -0.000009918 -0.000001395 -0.000010803 0.000007262 0.000001684 0.000006990 0.000011433 -0.000001160 0.000005720 0.000011903 -0.000000035 -0.000010562 0.000007819 -0.000000288 0.000011070 -0.000006423 -0.000000253 -0.000004207 -0.000010901 0.000000591 0.000012293 -0.000007396 -0.000000952 -0.000005398 -0.000009193 -0.000000265 -0.000010236 0.000007424 0.000000618 0.000009697 0.000010518 -0.000001801 0.000004246 0.000012787 0.000000604 -0.000009947 0.000007754 -0.000001351 0.000011136 -0.000006205 0.000000460 -0.000004449 -0.000009981 -0.000000075 0.000013098 -0.000004396 0.000003212 -0.000003189 -0.000008237 -0.000000957 0.000008374 0.000010207 0.000000698 -0.000011264 0.000006402 -0.000004857 -0.000002750 0.000015673 -0.000006771 -0.000016366 0.000011680 0.000000995 -0.000007135 -0.000011549 -0.000004120 0.000002418 0.000004175 -0.000002272 0.000011916 -0.000005707 -0.000009899 0.000000366 -0.000018135 0.000007963 -0.000011058 0.000010362 -0.000003200 0.000005969 0.000019252 208.17059999999992 AuxInfo=1/0/N:15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,17,1/CRV:15.3,16.3/rA:49OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000181549 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,17,1/CRV:15.3,16.3/rA:49OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28903.inp" -scrdir="/scratch/" chk=000181549-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 000181549 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 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (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| 0.000193 0.000052 0.095738 0.024809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.018481e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.3596545628 234 536 234 68 68 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 49 49 49 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 0 208.17059999999992 AuxInfo=1/0/N:15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,17,1/CRV:15.3,16.3/rA:49OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.286334 0.000000 12.497758 1.545196 0.000000 9.920347 1.545296 2.584052 0.000000 13.849110 2.582352 1.545283 3.966617 0.000000 8.739247 2.581840 3.965977 1.545242 5.164042 0.000000 15.077955 3.966233 2.583709 5.167714 1.545236 6.512280 0.000000 7.350715 3.966457 5.168221 2.584292 6.513436 1.545385 7.751725 0.000000 16.419417 5.165000 3.966653 6.513651 2.582709 7.746493 1.545399 9.080965 0.000000 6.228883 5.162815 6.511463 3.965599 7.744653 2.581195 9.077764 1.545369 10.326709 0.000000 17.659632 6.513089 5.167503 7.751454 3.966578 9.079398 2.583807 10.335319 1.545288 11.651400 0.000000 4.806010 6.511362 7.750293 5.166678 9.078653 3.964745 10.333465 2.582584 11.652912 1.544971 12.916764 0.000000 18.993908 7.747891 6.513900 9.081405 5.165674 10.329195 3.967076 11.655607 2.582985 12.909045 1.545801 14.230501 0.000000 3.830803 7.742974 9.077453 6.512066 10.324258 5.161763 11.649834 3.967340 12.905731 2.580764 14.225912 1.552813 15.487527 0.000000 20.235283 9.074765 7.744796 10.328712 6.508088 11.647700 5.161108 12.912474 3.961909 14.222449 2.577304 15.493694 1.544044 16.798032 0.000000 2.414863 9.048556 10.306060 7.723538 11.622468 6.481188 12.888252 5.140557 14.199410 3.933567 15.470728 2.559190 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7.813174 5.280528 9.196089 6.675499 10.369236 7.787385 8.904135 3.095445 2.544030 2.572692 3.115896 0.000000 9.881267 2.180607 2.825772 1.110331 4.263229 2.181356 5.304037 2.812177 6.707629 4.265357 7.852205 5.292432 9.229859 6.713230 10.411463 7.828572 8.756847 2.527063 3.095361 3.157479 2.599110 1.775807 0.000000 13.934729 2.817861 2.180139 4.258005 1.110365 5.295341 2.180339 6.701258 2.811314 7.844155 4.256326 9.222894 5.285602 10.410297 6.690691 11.748526 12.677289 2.588840 3.146304 3.095508 2.530756 4.785416 4.449672 0.000000 13.988528 2.802943 2.179388 4.248674 1.110458 5.266332 2.179424 6.680332 2.810694 7.799625 4.251095 9.188147 5.280201 10.350704 6.683540 11.689809 12.746821 3.119729 2.573717 2.540161 3.095374 4.444729 4.791254 1.775806 0.000000 8.985242 2.811305 4.244223 2.178657 5.275555 1.110490 6.676430 2.179277 7.813393 2.792427 9.190000 4.241879 10.372064 5.252060 11.727981 6.630235 7.718028 3.155631 2.568003 4.421007 4.788094 2.529659 3.095645 5.476928 5.141505 0.000000 8.858817 2.807994 4.260335 2.180768 5.285092 1.110343 6.701906 2.180383 7.833024 2.825309 9.221712 4.260541 10.399162 5.301122 11.763640 6.681804 7.550596 2.592377 3.108155 4.786719 4.471067 3.095457 2.541475 5.180972 5.438732 1.775766 0.000000 15.118320 4.249080 2.812259 5.282644 2.179693 6.680653 1.110366 7.823298 2.179919 9.189579 2.809479 10.379619 4.252271 11.727201 5.275153 12.913384 13.994588 4.787576 4.431787 2.576519 3.146746 5.149192 5.487241 3.095642 2.534134 6.782349 7.042707 0.000000 15.069498 4.260113 2.813225 5.290935 2.180544 6.704750 1.110383 7.842097 2.180219 9.228614 2.815605 10.411381 4.258007 11.781045 5.282682 12.967600 13.932370 4.461416 4.788487 3.125132 2.593050 5.446374 5.192117 2.537178 3.095637 7.041415 6.847090 1.775777 0.000000 7.463434 4.246163 5.265734 2.797950 6.678105 2.179909 7.806692 1.110267 9.191034 2.178897 10.368117 2.813849 11.733925 4.248023 12.931508 5.249053 6.405848 4.786213 4.445600 5.143751 5.438882 2.571131 3.108628 7.038290 6.803056 2.547065 3.095535 7.720173 7.928886 0.000000 7.280174 4.265460 5.311799 2.830316 6.712495 2.181039 7.862070 1.110131 9.236799 2.181564 10.429999 2.809371 11.788132 4.267373 12.997729 5.279670 6.167515 4.449295 4.790111 5.498388 5.202279 3.166351 2.603280 6.832862 7.051041 3.095536 2.524727 7.986383 7.795148 1.775640 0.000000 16.494281 5.289813 4.256147 6.697484 2.814192 7.837835 2.180187 9.219280 1.110409 10.404794 2.180124 11.768469 2.812260 12.977967 4.251229 14.305752 15.250751 5.174637 5.468703 4.786122 4.449498 7.037759 6.828943 2.585907 3.138698 7.954802 7.766432 3.095624 2.533774 9.458513 9.326521 0.000000 16.532977 5.274472 4.251155 6.685558 2.807600 7.810635 2.179672 9.197483 1.110466 10.363529 2.179688 11.734331 2.810009 12.922407 4.249796 14.250413 15.301304 5.451084 5.151613 4.444423 4.790587 6.805936 7.051547 3.128673 2.577994 7.719105 7.932206 2.537316 3.095499 9.279143 9.481789 1.775879 0.000000 6.588218 5.273508 6.670666 4.241687 7.808255 2.811524 9.181029 2.179038 10.364044 1.110614 11.721879 2.179547 12.929369 2.790629 14.271906 4.195566 5.315253 5.485597 5.131934 6.767988 7.041040 4.413859 4.787765 7.962162 7.704968 2.564188 3.161926 9.244133 9.460922 2.528819 3.095962 10.484385 10.282027 0.000000 6.387289 5.283810 6.704473 4.261582 7.832732 2.806423 9.225055 2.180987 10.399844 1.110446 11.773261 2.180717 12.973863 2.821578 14.328374 4.239732 5.030950 5.186629 5.425599 7.040458 6.859265 4.786266 4.477568 7.774689 7.918214 3.100184 2.594547 9.465774 9.347469 3.095442 2.542697 10.359535 10.459224 1.775943 0.000000 17.692344 6.687599 5.284669 7.827201 4.253166 9.199140 2.812943 10.387490 2.180904 11.736789 1.110407 12.951924 2.179548 14.287288 2.803708 15.489741 16.561636 7.045481 6.799436 5.157961 5.476847 7.730613 7.976284 4.789349 4.441615 9.265045 9.470540 2.581447 3.140054 10.301532 10.522794 3.096349 2.536624 11.769109 11.960880 0.000000 17.658885 6.701914 5.291136 7.839927 4.259369 9.224600 2.815484 10.409370 2.181303 11.775671 1.110437 12.985456 2.179694 14.340032 2.803087 15.543269 16.517542 6.835825 7.044632 5.457746 5.183896 7.938130 7.782912 4.455278 4.790238 9.464466 9.334325 3.134209 2.590862 10.466071 10.385815 2.536350 3.096353 11.948588 11.876106 1.775812 0.000000 4.974567 6.681106 7.808126 5.268628 9.192654 4.249574 10.367629 2.801773 11.733800 2.181383 12.936161 1.109722 14.289513 2.183613 15.502881 2.775322 4.012195 7.044901 6.803602 7.719141 7.931212 5.146776 5.440856 9.465451 9.277090 4.447883 4.790789 10.295344 10.466169 2.575857 3.112135 11.951438 11.796648 2.546420 3.096929 12.876535 13.021178 0.000000 4.672033 6.720561 7.874300 5.321301 9.246859 4.272322 10.444137 2.837104 11.799923 2.186823 13.020342 1.108440 14.364927 2.183134 15.592559 2.804796 3.587624 6.842297 7.053130 7.998484 7.811918 5.509041 5.213233 9.339165 9.484106 4.794001 4.456698 10.533943 10.404486 3.172010 2.610183 11.874628 11.982647 3.099408 2.532098 13.091002 12.994899 1.774995 0.000000 19.088207 7.817781 6.687252 9.201681 5.278441 10.373749 4.251039 11.742762 2.809080 12.934810 2.178075 14.293366 1.109405 15.497668 2.181715 16.817488 17.864666 7.941639 7.730478 6.807207 7.047721 9.283071 9.478923 5.458336 5.156983 10.297671 10.470722 4.442235 4.788312 11.799011 11.977193 3.133806 2.579026 12.860073 13.018028 2.532730 3.093448 14.337110 14.511496 0.000000 19.056645 7.829266 6.691876 9.211948 5.282668 10.395569 4.252392 11.761514 2.808601 12.969332 2.178297 14.323119 1.109351 15.545529 2.181969 16.866129 17.823163 7.755438 7.945934 7.036654 6.822446 9.456071 9.316501 5.166861 5.458912 10.476464 10.346879 4.784403 4.447786 11.942377 11.856628 2.581004 3.129671 13.023577 12.939374 3.093471 2.534139 14.466561 14.424386 1.774513 0.000000 4.445956 7.766303 9.140027 6.634395 10.319175 5.233832 11.676665 4.212245 12.881595 2.775086 14.228962 2.172184 15.449689 1.111109 16.784586 2.159191 3.235283 7.925244 7.654070 9.199921 9.427510 6.734924 7.009554 10.447986 10.226632 5.086631 5.444433 11.715729 11.910764 4.395075 4.762034 12.988835 12.803139 2.522661 3.115889 14.258721 14.428048 2.533194 3.087929 15.380635 15.536812 0.000000 4.057855 7.843235 9.236838 6.714782 10.410715 5.294658 11.785770 4.269885 12.985222 2.818939 14.347211 2.186375 15.562929 1.109107 16.909484 2.161175 2.646027 7.791077 7.921528 9.473009 9.365093 7.049964 6.869324 10.378652 10.459540 5.436465 5.199252 11.965080 11.895820 4.795812 4.478601 12.962901 13.019353 3.121432 2.604765 14.492816 14.444495 3.098121 2.532223 15.587847 15.542120 1.776630 0.000000 20.277751 9.251709 7.870449 10.437962 6.729850 11.802317 5.323244 13.014531 4.286496 14.365871 2.846847 15.593732 2.198367 16.936453 1.106575 18.151980 19.132572 9.350305 9.498675 7.981811 7.803744 10.507931 10.402698 6.854703 7.075324 11.984251 11.891278 5.499552 5.210749 13.054202 13.005493 4.474521 4.815928 14.499355 14.452865 3.170035 2.619921 15.617763 15.614393 3.108344 2.546825 16.994746 17.032471 0.000000 21.168382 9.944144 8.674812 11.253117 7.362735 12.524957 6.100998 13.833049 4.781802 15.104395 3.540867 16.411388 2.205000 17.682562 1.105726 18.961484 19.976335 10.027880 10.010374 8.784123 8.804551 11.327337 11.366935 7.469250 7.461050 12.565928 12.599127 6.264268 6.272862 13.881526 13.943267 4.940928 4.937034 15.123267 15.175566 3.819046 3.821074 16.446648 16.530853 2.528485 2.532194 17.643362 17.765046 1.787274 0.000000 20.302096 9.237354 7.861280 10.423588 6.722281 11.778221 5.317055 12.992201 4.283407 14.329645 2.842016 15.560947 2.198077 16.887318 1.106577 18.101224 19.166252 9.502293 9.313990 7.773175 7.996979 10.345815 10.543700 7.074964 6.840100 11.822913 11.995567 5.196662 5.500316 12.916687 13.110628 4.814536 4.473236 14.347178 14.519278 2.615217 3.161612 15.491559 15.689886 2.549650 3.108405 16.846502 17.069848 1.785567 1.787370 0.000000 2.625808 9.303898 10.482750 7.924859 11.844742 6.790328 13.048979 5.385840 14.399173 4.350544 15.620352 2.915736 16.961761 2.248195 18.188397 1.098681 2.111850 9.580413 9.375090 10.405800 10.590061 7.834354 8.055765 12.068761 11.894998 6.898123 7.153194 12.981287 13.141559 5.264500 5.567144 14.586885 14.436907 4.527222 4.883820 15.561944 15.703860 2.689713 3.228818 16.989757 17.119206 2.618881 3.138015 18.303877 19.125584 18.176537 0.000000 2.148358 10.073237 11.391347 8.844336 12.634817 7.534067 13.953443 6.334384 15.205970 5.054345 16.523037 3.940408 17.781718 2.793575 19.090404 2.149677 1.101124 10.003903 10.252665 11.609177 11.390253 9.133423 8.823201 12.585144 12.768452 7.794563 7.430196 14.126101 13.961863 6.741698 6.277163 15.167594 15.312235 5.466719 4.885294 16.667241 16.536966 4.566655 3.808526 17.869003 17.746891 3.538213 2.443517 19.143585 19.973861 19.252607 3.108237 0.000000 0.986784 11.942418 13.170448 10.601974 14.502049 9.401996 15.745413 8.049270 17.070865 6.904530 18.323670 5.539836 19.644589 4.522781 20.896887 3.230051 1.993100 11.970242 12.152775 13.282568 13.115031 10.749233 10.516919 14.529416 14.667464 9.684597 9.429847 15.834200 15.707407 8.248815 7.916255 17.096637 17.207149 7.306334 6.935371 18.398290 18.297647 5.822920 5.315416 19.759249 19.665034 5.170366 4.544559 20.916699 21.821570 21.000443 3.585717 2.264140 0.000000 C16H32O 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 0 208.17059999999992 AuxInfo=1/0/N:15,13,11,9,7,5,3,2,4,6,8,10,12,14,16,17,1/CRV:15.3,16.3/rA:49OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.3258357 0.0523081 0.0520620 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= 13861 NPrTT= 67614 LenC2= 9449 LenP2D= 29122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.08D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 203 203 204 204 204 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -702.622185997348 -702.776507374170 -0.154321376822 -703.100578190080 -0.324070815910 -703.099718328137 0.000859861943 -703.118763462606 -0.019045134469 -703.119819854362 -0.001056391757 -703.119855302036 -0.000035447673 -703.119610378652 0.000244923384 -703.119610481239 -0.000000102588 -703.119610572439 -0.000000091199 -703.119610588382 -0.000000015944 -703.119610589444 -0.000000001062 -703.119610589800 -0.000000000356 -703.119610589804 -0.000000000004 -703.119610589817 -0.000000000013 -703.119610590 15 6.991373133589e+02 -3.743103315805e+03 1.285486737293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676204. IVT= 186124 IEndB= 186124 NGot= 939524096 MDV= 561336713 LenX= 561336713 LenY= 561281516 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= 27495 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384504382. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.04D+02 7.98D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 5.18D+01 3.48D+00. 147 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.31D-01 5.00D-02. 144 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.02D-05 5.86D-04. 50 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 5.25D-10 2.32D-06. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.11D-14 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 638 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.648 -4.628 147.003 -11.096 -2.381 145.968 302.544 -11.354 246.323 -27.124 -3.185 266.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2518.200S 2017-09-19T10:32:53.000+02:00 -18.78139 -9.94471 -9.89220 -9.88477 -9.88391 -9.88361 -9.88302 -9.88205 -9.88169 -9.88131 -9.88120 -9.88112 -9.88109 -9.88105 -9.88101 -9.88098 -9.87595 -0.95378 -0.72967 -0.72396 -0.71371 -0.69933 -0.68116 -0.65959 -0.63503 -0.60766 -0.57813 -0.54833 -0.52227 -0.50988 -0.50783 -0.50327 -0.50173 -0.49555 -0.47880 -0.42627 -0.41985 -0.40948 -0.39705 -0.38550 -0.37704 -0.37425 -0.36702 -0.36417 -0.35679 -0.34633 -0.34076 -0.33652 -0.32673 -0.32019 -0.31447 -0.30654 -0.30445 -0.29978 -0.29155 -0.28909 -0.28678 -0.27904 -0.27843 -0.27390 -0.27171 -0.27111 -0.26984 -0.26830 -0.26685 -0.26668 -0.24446 -0.17983 0.00043 0.03018 0.08812 0.08919 0.08975 0.09213 0.09537 0.10096 0.10997 0.11315 0.12183 0.12416 0.13477 0.13948 0.14199 0.14909 0.15061 0.15214 0.15584 0.15927 0.16383 0.16725 0.17073 0.17302 0.17395 0.18124 0.18299 0.18807 0.19122 0.19613 0.19640 0.19870 0.20226 0.20344 0.20501 0.20587 0.21236 0.21873 0.22352 0.23264 0.23517 0.23921 0.24093 0.24988 0.25533 0.26092 0.27210 0.27623 0.28135 0.28243 0.28906 0.29248 0.30787 0.31002 0.31046 0.31198 0.31285 0.31449 0.32258 0.32886 0.33749 0.34144 0.35087 0.35656 0.36552 0.37099 0.37573 0.38439 0.38949 0.39430 0.39514 0.40166 0.41953 0.42794 0.43369 0.44280 0.44944 0.46896 0.47359 0.48007 0.48279 0.49573 0.50189 0.50936 0.51691 0.52337 0.53209 0.53528 0.54779 0.55725 0.56086 0.56509 0.58513 0.59278 0.64752 0.67227 0.68029 0.70694 0.75252 0.80830 0.83893 0.84930 0.85560 0.87496 0.89234 0.90591 0.93518 0.94697 0.96082 0.96436 0.96774 0.97922 0.98548 0.98974 0.99699 1.00542 1.01077 1.01315 1.03112 1.03238 1.04117 1.08141 1.08652 1.09623 1.10452 1.11565 1.11998 1.14041 1.14154 1.15699 1.16244 1.17279 1.17853 1.18035 1.18570 1.18738 1.19170 1.20381 1.23014 1.23649 1.27576 1.32279 1.34875 1.36842 1.40122 1.45882 1.52240 1.58113 1.66495 22.39525 22.49008 22.52931 22.56060 22.58255 22.60243 22.62212 22.64066 22.65679 22.67040 22.68182 22.69007 22.69646 22.69807 22.69892 22.70361 41.49075 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 O 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 H H -0.427524 -0.385262 -0.386239 -0.386557 -0.384191 -0.383523 -0.382189 -0.386059 -0.372424 -0.371669 -0.353389 -0.376523 -0.356483 -0.454648 -0.696923 -0.140177 -0.218215 0.193782 0.192398 0.192953 0.193801 0.192992 0.194315 0.193059 0.192135 0.191988 0.193530 0.191529 0.191980 0.192852 0.195462 0.189326 0.188817 0.189347 0.192872 0.187471 0.187541 0.197070 0.209431 0.194548 0.194641 0.198179 0.191853 0.209645 0.214727 0.209621 0.237789 0.210029 0.356309 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 O C C C C C C C C C C C C C C C C -0.071215 0.000918 0.000515 0.000751 0.001002 0.001995 0.001321 0.002254 0.005719 0.010551 0.021623 0.029979 0.032705 -0.064616 -0.062931 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