Gaussian 09 GINC-KIMIK2035 CBGUSER 000103921 EM64L-G09RevD.01 29-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 292.2008999999998 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,22,21,12,20,19,14,18,17,23,16,3,4,2,1/CRV:10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:51OO1OO1CCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5296.inp" -scrdir="/scratch/" chk=000103921.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 000103921 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 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 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 14 16 16 23 51 23 6 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 42 43 44 45 46 17 18 19 20 23 21 47 22 48 22 49 50 1.421 1.3619 1.2213 1.3603 0.9811 1.2338 1.5322 1.5304 1.0959 1.0971 1.5323 1.097 1.0972 1.5325 1.0968 1.0957 1.5314 1.0977 1.0965 1.5319 1.0976 1.0976 1.5273 1.0968 1.0953 1.5289 1.097 1.097 1.5229 1.0957 1.0968 1.521 1.096 1.0961 1.0963 1.096 1.0947 1.0945 1.0946 1.4847 1.3949 1.3949 1.3949 1.4571 1.3949 1.0869 1.3949 1.0869 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 14 23 6 6 6 7 7 24 5 5 5 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 1 1 1 12 12 42 13 13 13 44 44 45 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 4 1 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 51 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 12 42 43 42 43 43 44 45 46 45 46 46 2 17 17 18 19 19 20 23 23 21 47 47 22 48 48 22 49 49 21 50 50 4 18 18 116.0843 111.856 113.2725 109.9778 108.2391 109.694 109.1673 106.2345 115.6904 108.3312 108.8892 108.789 108.395 106.3544 113.2949 109.1759 110.1842 108.9407 108.0857 106.9562 115.7697 107.9459 109.2722 108.428 109.2864 105.6537 115.7824 108.7369 108.4402 108.3732 108.791 106.3148 113.4703 108.891 109.0258 109.6529 108.8118 106.7711 113.4642 108.8525 108.892 109.2169 109.4603 106.7341 111.4831 110.0645 108.7393 109.4441 109.3376 107.6881 111.378 109.7921 109.7761 109.2835 109.2626 107.2544 108.8679 109.7567 109.5786 110.16 109.4336 109.0309 111.0104 110.2362 111.0066 108.0763 108.3229 108.0823 125.9435 110.7977 123.2587 121.299 118.7026 119.9984 119.9948 121.2992 118.7059 120.0043 120.7166 119.279 120.0045 121.8215 118.1688 119.999 120.0093 119.9917 119.9989 120.0223 119.9786 122.3107 112.3691 125.3203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 51 51 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 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 1 1 2 2 16 16 19 19 16 16 18 18 17 17 23 23 17 17 20 20 17 17 47 47 18 18 48 48 19 19 49 49 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 14 16 16 23 23 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 12 42 43 2 17 4 18 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 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 18 19 18 19 20 23 20 23 21 47 21 47 22 48 22 48 3 4 3 4 22 49 22 49 21 50 21 50 20 50 20 50 179.9928 -59.3606 60.3407 0.0149 -179.9404 0.1646 -179.7799 -56.6808 -179.0862 65.6439 66.4593 -55.9461 -171.216 -177.8823 59.7122 -55.5576 -176.7666 -55.1728 62.0093 59.937 -178.4692 -61.2872 -56.0893 65.5045 -177.3134 -57.6627 -179.3532 66.2092 64.4994 -57.191 -171.6286 179.7505 58.06 -56.3776 176.2817 54.0403 -61.1604 54.5562 -67.6853 177.114 -61.3202 176.4384 61.2377 176.4461 -61.1345 55.0077 -62.1213 60.2981 176.4403 52.5816 175.001 -68.8568 177.6566 55.8287 -60.1749 -59.9092 178.2629 62.2594 55.2844 -66.5435 177.453 178.3355 56.6938 -61.0477 56.3391 -65.3027 176.9558 -60.1063 178.2519 60.5104 179.6903 -59.1262 58.5441 -58.6851 62.4983 -179.8314 57.8379 179.0213 -63.3084 59.364 -61.0341 179.1062 -178.6352 60.9667 -58.893 -60.9014 178.7004 58.8407 -60.2808 179.9944 60.2646 178.2393 58.5145 -61.2154 61.1649 -58.56 -178.2898 -60.0715 119.9421 119.9717 -60.0147 -179.988 -0.0206 -0.0018 179.9656 179.9922 -0.0959 0.0056 179.9176 -0.001 179.1583 -179.9693 -0.81 149.975 -29.9674 -30.0571 150.0004 -0.0066 -179.9817 -179.9198 0.1052 0.0 179.8183 -179.1897 0.6286 0.0038 -179.8145 179.9789 0.1605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16111 LenP2D= 48643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.69D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00235 0.00331 0.00346 0.00349 0.00362 0.00383 0.00386 0.00488 0.00490 0.00696 0.01132 0.01796 0.01845 0.02032 0.02142 0.02152 0.02157 0.02157 0.02160 0.02189 0.02217 0.02420 0.03286 0.03378 0.03414 0.03457 0.03471 0.03515 0.03525 0.03548 0.03670 0.04278 0.04772 0.04783 0.04788 0.04810 0.04815 0.04828 0.04833 0.04879 0.05058 0.05478 0.05535 0.05624 0.05770 0.05945 0.06806 0.08409 0.08442 0.08444 0.08462 0.08478 0.08534 0.08543 0.08666 0.08767 0.11362 0.12228 0.12274 0.12275 0.12284 0.12309 0.12404 0.12418 0.12451 0.12765 0.13832 0.15524 0.15959 0.15999 0.16000 0.16004 0.16005 0.16052 0.16267 0.21632 0.21843 0.21914 0.21920 0.21938 0.21946 0.22002 0.22090 0.22130 0.22593 0.22686 0.23940 0.24441 0.24749 0.24900 0.25102 0.25388 0.26967 0.28996 0.29178 0.29220 0.29350 0.29398 0.29513 0.29700 0.29722 0.29877 0.30568 0.31282 0.33435 0.33934 0.33967 0.33987 0.34002 0.34013 0.34018 0.34021 0.34030 0.34042 0.34061 0.34098 0.34113 0.34120 0.34129 0.34147 0.34158 0.34169 0.34223 0.34276 0.34279 0.34286 0.34322 0.35050 0.35179 0.35231 0.35272 0.35705 0.36770 0.39432 0.42349 0.43779 0.46445 0.46471 0.47079 0.49973 0.50663 0.51530 0.52364 0.59720 0.90063 0.93884 RFO step: Lambda=-2.64548185D-07. 1 2 3 0.00204169 0.00000378 0.00000000 0.00000245 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 D124 D125 D126 D127 D128 D129 2.82895 2.62174 2.37066 2.65855 1.88181 2.36584 2.93011 2.92166 2.09909 2.09719 2.92986 2.09694 2.09720 2.92096 2.09856 2.09489 2.91917 2.09782 2.09583 2.92049 2.09851 2.09932 2.91890 2.09742 2.08768 2.92137 2.09773 2.09824 2.88874 2.09690 2.09357 2.91761 2.09627 2.09663 2.08962 2.08857 2.09106 2.08947 2.09101 2.84014 2.69429 2.67383 2.67965 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1.87767 1.88157 2.16303 1.94593 2.17109 2.16359 2.03587 2.08319 2.08590 2.11568 2.07639 2.10701 2.06914 2.10700 2.10514 2.07159 2.10629 2.09268 2.09132 2.09916 2.09137 2.09239 2.09930 2.11980 1.95257 2.20987 -3.13774 -1.02477 1.02197 -0.14504 3.07845 0.00683 3.10445 -1.08599 3.06390 1.05032 1.06413 -1.06916 -3.08274 3.07525 0.94196 -1.07162 -3.09594 -0.96968 1.05796 1.03710 -3.11983 -1.09218 -0.97547 1.15080 -3.10475 -1.06124 3.09940 1.08347 1.07349 -1.04906 -3.06498 3.08885 0.96629 -1.04963 3.10475 0.96979 -1.06054 0.98173 -1.15324 3.09962 -1.03789 3.11033 1.08000 -3.07390 -0.94422 1.09002 -0.95714 1.17254 -3.07640 1.05808 -3.09542 -1.06118 3.11868 0.99108 -1.03263 -1.02865 3.12693 1.10322 0.99473 -1.13288 3.12659 -3.10072 1.07816 -0.96505 1.05174 -1.05257 -3.09578 -0.96429 -3.06860 1.17137 -3.14156 -1.01025 1.00947 -1.01347 1.11783 3.13756 1.00886 3.14016 -1.12330 1.14429 -0.91454 -3.06629 -3.01393 1.21042 -0.94133 -1.00081 -3.05964 1.07179 -1.04389 3.14081 1.04247 3.11364 1.01515 -1.08319 1.08473 -1.01376 -3.11210 -0.79776 2.30808 2.42618 -0.75116 3.05541 -0.19687 -0.04952 2.98138 -3.07122 0.06080 0.03636 -3.11481 0.02528 -3.13544 -3.00812 0.11433 2.72054 -0.46778 -0.53115 2.56372 0.00171 3.13611 -3.13009 0.00430 0.01287 3.13801 -3.10921 0.01594 -0.02649 3.13162 3.12234 -0.00274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000025 0.009612 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.409389e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 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 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 14 16 16 23 51 23 6 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 42 43 44 45 46 17 18 19 20 23 21 47 22 48 22 49 50 1.497 1.3874 1.2545 1.4068 0.9958 1.2519 1.5506 1.5461 1.1108 1.1098 1.5504 1.1097 1.1098 1.5457 1.1105 1.1086 1.5448 1.1101 1.1091 1.5455 1.1105 1.1109 1.5446 1.1099 1.1048 1.5459 1.1101 1.1103 1.5287 1.1096 1.1079 1.5439 1.1093 1.1095 1.1058 1.1052 1.1065 1.1057 1.1065 1.5029 1.4258 1.4149 1.418 1.4931 1.4115 1.0946 1.4103 1.0933 1.4134 1.0951 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A92 14 23 6 6 6 7 7 24 5 5 5 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 1 1 1 12 12 42 13 13 13 44 44 45 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 4 1 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 51 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 12 42 43 42 43 43 44 45 46 45 46 46 2 17 17 18 19 19 20 23 23 21 47 47 22 48 48 22 49 49 21 50 50 4 18 18 116.1091 108.7195 114.3526 109.4571 108.5681 109.447 108.7148 105.9596 115.308 108.7574 108.5289 108.5983 108.8801 106.408 113.2638 108.9436 109.9732 109.2726 108.8191 106.3336 113.7919 108.4821 109.9219 109.0752 109.2514 106.0216 113.4308 109.4013 109.2462 109.3117 108.6254 106.5961 112.7841 109.4845 110.2459 109.3625 108.4867 106.262 113.2492 109.2277 109.3768 109.1756 109.2838 106.2911 113.5391 109.7819 109.9529 107.6646 108.9626 106.6897 113.0047 109.0135 109.1773 109.5944 109.5409 106.2864 107.0623 107.6008 108.126 112.4166 112.7082 108.7079 110.966 111.5767 110.9343 107.8006 107.5815 107.8115 123.9336 111.4946 124.3931 123.9693 116.6449 119.3557 119.5184 121.2036 118.9801 120.7207 118.5526 120.7244 120.6136 118.6766 120.7008 119.9032 119.8189 120.2766 119.8262 119.8819 120.285 121.4559 111.8709 126.6199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 14 14 51 51 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 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 1 1 2 2 16 16 19 19 16 16 18 18 17 17 23 23 17 17 20 20 17 17 47 47 18 18 48 48 19 19 49 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 14 16 16 23 23 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 12 42 43 2 17 4 18 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 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 18 19 18 19 20 23 20 23 21 47 21 47 22 48 22 48 3 4 3 4 22 49 22 49 21 50 21 50 20 50 20 -179.6832 -58.6288 58.6238 -8.338 176.3392 0.382 177.8911 -62.2916 175.4889 60.1199 60.903 -61.3165 -176.6855 176.1358 53.9163 -61.4527 -177.4582 -55.6279 60.5465 59.3417 -178.828 -62.6536 -55.9663 65.864 -177.9616 -60.8364 177.5661 62.0559 61.4683 -60.1292 -175.6394 176.94 55.3425 -60.1677 177.858 55.5307 -60.8099 56.2119 -66.1154 177.544 -59.5043 178.1684 61.8278 -176.162 -54.1524 62.4055 -54.8944 67.1152 -176.3269 60.5794 -177.411 -60.8531 178.6535 56.7523 -59.1982 -58.9695 179.1293 63.1788 56.9739 -64.9273 179.1222 -177.612 61.8293 -55.2525 60.3097 -60.2491 -177.3309 -55.1871 -175.7459 67.1723 -179.9956 -57.8777 57.8373 -58.0652 64.0526 179.7676 57.8043 179.9222 -64.3628 65.6198 -52.3346 -175.6154 -172.6342 69.4115 -53.8693 -57.286 -175.2404 61.4788 -59.8037 179.9589 59.7294 178.4047 58.1673 -62.0623 62.1595 -58.0779 -178.3074 -45.8038 132.1822 138.8989 -43.115 175.1031 -11.2293 -2.8316 170.836 -175.9991 3.4579 2.0847 -178.4584 1.4453 -179.6436 -172.3637 6.5474 155.9818 -26.6656 -30.3172 147.0353 0.0864 179.6722 -179.3587 0.2271 0.7307 179.779 -178.1583 0.89 -1.5034 179.4521 178.9128 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,22,21,12,20,19,14,18,17,23,16,3,4,2,1/CRV:10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:51OO1OO1CCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2480024 0.1609248 0.1149295 -10.02763 -9.94286 -9.93664 -9.93619 -9.92383 -9.92326 -9.92309 -9.92092 -9.89071 -9.88162 -9.88080 -9.87933 -9.87853 -9.87735 -9.87702 -9.87648 -9.87561 -9.87137 -1.04062 -1.03097 -0.95194 -0.95008 -0.81556 -0.74123 -0.73126 -0.72368 -0.71663 -0.70514 -0.67819 -0.64862 -0.62970 -0.61250 -0.58838 -0.57163 -0.56301 -0.54165 -0.52600 -0.51120 -0.50940 -0.50112 -0.49017 -0.46749 -0.44893 -0.43407 -0.42876 -0.42596 -0.41820 -0.41395 -0.41033 -0.40500 -0.40233 -0.39787 -0.38117 -0.37607 -0.37149 -0.37033 -0.35949 -0.35143 -0.34644 -0.34403 -0.34013 -0.33308 -0.32920 -0.32737 -0.31505 -0.31197 -0.30271 -0.29815 -0.29480 -0.28517 -0.28180 -0.27725 -0.27374 -0.26912 -0.26513 -0.26404 -0.25746 -0.25383 -0.25318 -0.25027 -0.23454 -0.22524 -0.09091 -0.06260 -0.02640 -0.00640 0.02273 0.07774 0.08554 0.08636 0.09301 0.09576 0.09851 0.10333 0.11095 0.11945 0.12357 0.12509 0.13266 0.13511 0.14498 0.14607 0.15032 0.15331 0.15697 0.15749 0.16341 0.16690 0.17241 0.17728 0.18051 0.18276 0.18667 0.18933 0.19206 0.19444 0.19867 0.20343 0.20661 0.20737 0.21337 0.21734 0.22570 0.22820 0.23437 0.23687 0.23983 0.24194 0.24809 0.25069 0.25665 0.26041 0.26478 0.26844 0.27673 0.27945 0.28267 0.28395 0.29356 0.29744 0.30400 0.31019 0.31227 0.31616 0.32184 0.32700 0.33186 0.33360 0.33608 0.34620 0.34738 0.35119 0.35717 0.36376 0.36637 0.37431 0.37549 0.38142 0.38356 0.38519 0.39858 0.40516 0.41207 0.42046 0.43445 0.43550 0.44375 0.44649 0.45029 0.45638 0.46777 0.46918 0.47314 0.48198 0.49433 0.50682 0.51164 0.51738 0.52170 0.52517 0.53096 0.53927 0.54339 0.55853 0.57309 0.59186 0.59832 0.60384 0.61391 0.62990 0.64300 0.65219 0.65954 0.67144 0.68884 0.71291 0.73229 0.73701 0.74236 0.75232 0.79165 0.80207 0.82788 0.84774 0.85885 0.87144 0.88899 0.89828 0.90746 0.91764 0.92232 0.93553 0.94356 0.95529 0.96483 0.96794 0.97520 0.99451 0.99846 1.00354 1.00767 1.01496 1.02634 1.03543 1.05429 1.07812 1.08393 1.09436 1.09743 1.11611 1.12108 1.12725 1.13444 1.15140 1.16160 1.16934 1.17423 1.17853 1.19331 1.19668 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -2.5405 1.9272 0.5757 3.2404 -152.0172 -127.2829 -133.4247 13.5378 8.5742 -2.9422 -14.4423 10.2920 4.1502 13.5378 8.5742 -2.9422 10.0346 21.8870 -21.5633 61.9706 43.9191 12.9198 35.8701 3.7968 5.3672 5.0954 -7885.1101 -4444.0923 -1089.2022 298.9201 99.9987 192.4802 -65.3355 71.1087 -34.6422 -2035.6194 -1435.7366 -977.2416 25.3765 62.6359 61.4793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,22,21,12,20,19,14,18,17,23,16,3,4,2,1/CRV:10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:51OO1OO1CCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2511724 0.1562752 0.1070575 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= 274 274 274 274 274 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 15987 LenP2D= 48125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.17D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 274 274 274 274 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1039.76750608530 -1039.75713821409 0.010367871208 -1040.12555716527 -0.368418951177 -1038.72069300935 1.404864155919 -1040.23278074875 -1.512087739396 -1040.35917769735 -0.126396948606 -1040.36614482562 -0.006967128266 -1040.36741928147 -0.001274455849 -1040.36765060247 -0.000231321003 -1040.36766889718 -0.000018294708 -1040.36784066370 -0.000171766524 -1040.36784016709 0.000000496615 -1040.36784108198 -0.000000914893 -1040.36784118892 -0.000000106945 -1040.36784124360 -0.000000054672 -1040.36784124739 -0.000000003797 -1040.36784124755 -0.000000000160 -1040.36784124758 -0.000000000024 -1040.36784125 18 1.036609248205e+03 -6.352387674084e+03 2.312372316118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.99517168e-01 7.58236237e-01 2.26507240e-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 51 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013564920 0.021142401 0.003627556 0.039304005 -0.025504199 0.006571174 -0.022646861 0.020738970 -0.006081950 0.009700214 -0.031100578 -0.009133618 -0.002328915 -0.000489787 0.003681615 0.002852250 -0.001147036 -0.003134762 -0.001455752 0.006450602 0.000549418 0.000942295 -0.002957009 0.003853800 0.000260952 0.000591195 -0.003844069 -0.007486834 0.000495676 -0.003859297 0.003436348 -0.005970327 -0.003206239 -0.002282005 0.007026952 -0.004548690 -0.000199337 -0.003794305 0.002347310 -0.005073951 -0.035903442 0.010561443 -0.001245103 0.006039766 -0.000330947 -0.018402791 0.025534249 -0.009970901 0.003163593 -0.007531645 0.006562461 -0.008115174 0.008688657 -0.003104627 0.008172847 0.000299768 0.007344026 -0.002429842 0.016102210 -0.004619753 0.005004218 0.007213061 0.006886363 -0.001048330 0.010234053 -0.003098719 0.006056367 -0.001550988 0.003418245 0.007826742 0.003742384 -0.002923497 -0.005138816 0.001483645 -0.006022230 0.002196808 -0.004974312 -0.006629036 -0.006977186 -0.002820369 0.001684115 -0.006593083 -0.004328929 0.004094353 0.005077892 -0.001781183 0.006268613 -0.000184889 -0.008109885 0.002045900 -0.002631204 0.003467780 0.007148184 -0.004992235 0.000399479 -0.007374954 0.007116127 0.003619604 -0.003697439 0.004107584 -0.002543361 -0.006959091 0.001760226 0.006388209 -0.001718296 0.004358751 0.000156211 0.007506217 -0.007299348 -0.002271951 0.003815996 0.002145020 -0.007134695 0.002410781 -0.002048764 0.002179075 0.007119210 0.006941391 0.001889250 -0.003969710 -0.003789684 -0.000156733 -0.007442319 0.004836847 -0.002529589 -0.004644301 0.007615147 -0.001252498 0.003752509 -0.006339569 -0.001944080 0.003199230 -0.001798517 0.007972567 0.000275883 0.003719880 0.000170612 0.006356544 0.002672044 -0.004166949 0.003076018 -0.004175236 -0.003454577 -0.003878260 0.002826106 0.003890332 0.004046679 -0.000630691 0.005930624 -0.001490617 -0.003214614 -0.008428909 -0.006520318 0.039304005 0.008361937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1040.38638793351 -1040.38666715347 -0.000279219960 -1040.38666250715 0.000004646318 -1040.38666897505 -0.000006467896 -1040.38669209169 -0.000023116639 -1040.38669161041 0.000000481280 -1040.38669250888 -0.000000898475 -1040.38669256318 -0.000000054304 -1040.38669265404 -0.000000090853 -1040.38669265720 -0.000000003167 -1040.38669265735 -0.000000000148 -1040.38669265738 -0.000000000024 -1040.38669266 12 1.035104031379e+03 -6.296481327592e+03 2.285394491652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817248 -18.802440 -18.772882 -18.758994 -10.046638 -10.030584 -9.949887 -9.947963 -9.945913 -9.931305 -9.930819 -9.929998 -9.929309 -9.897293 -9.887308 -9.886850 -9.885627 -9.885323 -9.884981 -9.884112 -9.883330 -9.883149 -9.877505 -1.022759 -1.005658 -0.942149 -0.928101 -0.806797 -0.734825 -0.724979 -0.717734 -0.711622 -0.700061 -0.673655 -0.642908 -0.622786 -0.606548 -0.584609 -0.565571 -0.558410 -0.536830 -0.524059 -0.509579 -0.507455 -0.491827 -0.489863 -0.464141 -0.436992 -0.428589 -0.426718 -0.422042 -0.414423 -0.408145 -0.407405 -0.399765 -0.397884 -0.393092 -0.378730 -0.372317 -0.370026 -0.369132 -0.357380 -0.352824 -0.345096 -0.340848 -0.339499 -0.333203 -0.330072 -0.326158 -0.313216 -0.310921 -0.301753 -0.297839 -0.297501 -0.284263 -0.281668 -0.278842 -0.275741 -0.270305 -0.266751 -0.265294 -0.256215 -0.255187 -0.252305 -0.249506 -0.237729 -0.224603 -0.102452 -0.072203 -0.028636 -0.013575 0.014786 0.056977 0.080002 0.082951 0.088650 0.090458 0.093607 0.095209 0.103759 0.115451 0.120118 0.121368 0.124703 0.128583 0.134885 0.139843 0.143993 0.146131 0.150258 0.152370 0.156706 0.157912 0.162321 0.166671 0.171753 0.175752 0.179225 0.182743 0.183253 0.191235 0.194760 0.195772 0.197258 0.201669 0.204794 0.208011 0.216664 0.222678 0.224450 0.230100 0.235326 0.235776 0.240886 0.244723 0.253339 0.255923 0.260248 0.262260 0.266874 0.274520 0.279133 0.280755 0.282017 0.290511 0.299256 0.306494 0.307640 0.311491 0.315463 0.323271 0.325015 0.329269 0.330336 0.337985 0.342405 0.346869 0.353107 0.356244 0.362205 0.365594 0.369373 0.371938 0.379187 0.383740 0.393769 0.395268 0.402552 0.407870 0.419620 0.426134 0.433866 0.439441 0.440163 0.447282 0.453711 0.456566 0.467444 0.471929 0.484849 0.485919 0.490335 0.497624 0.509338 0.510295 0.521782 0.534230 0.537384 0.549383 0.555322 0.580159 0.591400 0.597515 0.601632 0.618234 0.641036 0.651587 0.658697 0.669801 0.677287 0.697663 0.717873 0.731582 0.744746 0.748590 0.771704 0.793055 0.818380 0.841745 0.860439 0.866246 0.876529 0.888164 0.899481 0.910267 0.920131 0.935506 0.940148 0.949260 0.952627 0.960412 0.973660 0.983264 0.998691 0.999579 1.008121 1.015391 1.034978 1.043325 1.050817 1.066781 1.074222 1.085856 1.087683 1.103693 1.112961 1.118489 1.126136 1.145524 1.149954 1.153559 1.164565 1.174578 1.179558 1.189567 1.201900 1.220420 1.224000 1.251845 1.267240 1.273204 1.306078 1.313415 1.339340 1.345915 1.410908 1.454049 1.489634 1.517237 1.621627 1.673439 1.692008 1.808354 22.256323 22.468180 22.478651 22.509333 22.530615 22.556640 22.559779 22.577776 22.592204 22.616861 22.641445 22.659119 22.666687 22.674934 22.677128 22.686505 22.691549 22.700265 22.762681 41.458341 41.506505 41.531970 41.579994 29.116010 29.115423 29.116660 29.117023 15.956238 15.955586 15.958895 15.953392 15.952866 15.955663 15.954249 15.955727 15.954313 15.957089 15.958365 15.958400 15.958943 15.958275 15.957969 15.958000 15.957724 15.958266 15.957736 2.501991 2.489121 2.852057 2.812701 1.530747 1.369626 1.451561 1.561971 1.565455 1.436060 1.429693 1.494540 1.679542 1.545308 1.543529 1.503578 1.598493 1.537631 1.355882 1.257994 1.406053 1.409742 1.322609 1.625568 1.418720 1.504805 1.151743 1.384652 1.565146 1.329645 1.341222 1.667917 1.073848 1.710768 1.194288 1.200455 1.235003 1.201658 1.426771 1.495537 1.485867 1.290480 1.310095 1.455903 1.396900 1.261514 1.272789 1.626643 1.174536 1.350762 1.482153 1.639039 1.694320 1.212832 1.285106 1.116353 1.263576 1.266321 1.637222 1.532646 1.332784 1.934961 2.363465 2.339306 1.859321 1.688394 2.090405 1.961870 1.446594 2.176779 1.133109 1.072088 1.725886 1.142172 1.355709 1.069277 1.116922 1.047457 1.186771 1.265061 1.326862 1.259690 1.457644 1.176976 1.247530 1.260238 1.302869 1.103702 1.631348 1.157715 1.151192 1.319805 1.864428 1.047095 1.132822 1.100641 1.307624 1.302203 1.397492 1.289473 1.346437 1.248083 1.285913 1.324508 1.604747 1.363883 1.508406 1.508364 1.256696 1.546585 1.707733 1.531249 1.404385 1.505722 1.254111 1.458785 1.687846 1.498634 1.975755 1.371633 1.474091 1.515003 1.497039 1.359506 1.319541 1.537514 1.382162 1.651654 1.650045 1.393420 1.497937 1.550286 1.468499 1.584890 1.701307 1.700712 1.756866 1.877454 1.639239 1.660371 1.540020 1.574988 2.000209 1.706011 1.998418 1.941046 2.315232 2.239053 2.306916 2.120801 1.906777 2.137602 2.245960 2.135089 1.894070 1.974476 1.963964 2.646344 2.841858 2.607716 2.291805 2.052761 2.221814 1.766665 2.120715 1.898375 2.413515 2.278297 2.128600 2.623069 1.890919 2.631779 2.467766 2.105568 2.246736 2.254932 2.117869 2.183968 2.396891 2.219210 2.432769 2.441294 2.158820 2.385689 2.916212 2.739188 2.821429 3.016591 2.837873 2.738241 2.892455 3.030353 2.845299 2.897327 3.029373 2.866529 2.949431 3.006844 2.996181 2.928961 2.900964 2.846910 2.909790 2.998601 2.956717 2.935613 2.907628 2.842570 2.692130 2.574465 2.654347 2.656630 2.724593 2.747493 2.686306 2.642780 2.725436 2.758599 2.879428 2.718267 2.672275 2.708023 2.632446 2.725000 2.832339 2.804565 2.712565 2.759456 2.820563 2.762135 2.778087 2.830013 2.828613 2.887985 2.947688 2.850062 4.780796 5.103685 5.089581 5.413030 57.410732 57.405971 57.415809 57.413682 57.400059 57.405292 57.412816 57.399626 57.410327 57.405518 57.398895 57.395259 57.389025 57.387298 57.393383 57.378411 57.376090 57.371864 57.383493 105.852851 105.850352 105.843210 105.837684 1.035104031379D+03 PT8711.200S 2017-07-29T05:47:03.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13229 0.85934 0.94638 0.88011 1.15269 1.06371 1.24718 0.30835 0.20507 0.43647 1.13249 0.85917 0.97627 0.84747 1.11221 1.25445 1.02906 0.25164 0.37122 0.36512 1.13228 0.85945 0.94941 0.87563 1.08862 1.21459 1.17593 0.30116 0.42475 0.39441 1.13249 0.85917 0.97159 0.86589 1.20889 1.06229 1.12132 0.41073 0.21785 0.38863 1.17427 0.81419 0.72490 0.61079 0.91471 0.87177 0.88577 0.17146 0.06407 0.15340 1.17427 0.81419 0.72396 0.62099 0.90264 0.87528 0.89255 0.16481 0.11762 0.13996 1.17426 0.81421 0.72510 0.60330 0.91689 0.87221 0.88773 0.20823 0.06062 0.13478 1.17426 0.81421 0.72323 0.61648 0.86950 0.91294 0.89343 0.07138 0.16248 0.15133 1.17426 0.81418 0.72415 0.60986 0.91596 0.87173 0.88561 0.17653 0.05828 0.14171 1.17423 0.81423 0.72434 0.60562 0.87141 0.92990 0.88348 0.04767 0.20535 0.11245 1.17427 0.81421 0.72650 0.59640 0.91510 0.87031 0.88668 0.18163 0.05346 0.14258 1.17424 0.81417 0.72481 0.61598 0.86196 0.92346 0.90120 0.05942 0.18946 0.14935 1.17426 0.81426 0.72663 0.58731 0.91800 0.86854 0.88851 0.18778 0.07724 0.12453 1.17431 0.81416 0.74631 0.60142 0.94890 0.70660 0.97101 0.10171 0.02118 0.19589 1.17422 0.81433 0.72684 0.66886 0.91701 0.90968 0.89549 0.22064 0.20120 0.17326 1.17447 0.81378 0.80179 0.22893 0.82903 0.91458 0.75552 0.08050 0.07106 0.17539 1.17428 0.81371 0.75903 0.42745 0.83602 0.91657 0.88377 0.06784 -0.05927 -0.03827 1.17424 0.81380 0.75692 0.41448 0.84898 0.92892 0.87985 0.11404 -0.08650 0.01766 1.17435 0.81397 0.75507 0.53911 0.82225 0.92565 0.88629 0.20325 0.04616 0.21819 1.17436 0.81396 0.75647 0.53673 0.81874 0.92194 0.88721 0.18160 0.02840 0.20825 1.17439 0.81410 0.75954 0.50887 0.81360 0.93669 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81725 -18.80244 -18.77288 -18.75899 -10.04664 -10.03058 -9.94989 -9.94796 -9.94591 -9.93130 -9.93082 -9.93000 -9.92931 -9.89729 -9.88731 -9.88685 -9.88563 -9.88532 -9.88498 -9.88411 -9.88333 -9.88315 -9.87751 -1.02276 -1.00566 -0.94215 -0.92810 -0.80680 -0.73483 -0.72498 -0.71773 -0.71162 -0.70006 -0.67366 -0.64291 -0.62279 -0.60655 -0.58461 -0.56557 -0.55841 -0.53683 -0.52406 -0.50958 -0.50745 -0.49183 -0.48986 -0.46414 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0.21560 0.51455 0.24523 0.51459 0.24599 0.47177 0.14371 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265161 -0.239389 -0.437339 -0.234105 -0.375628 -0.414695 -0.390564 -0.376784 -0.355591 -0.365398 -0.354425 -0.399268 -0.354557 -0.271789 -0.696822 0.178189 0.194905 0.174568 -0.369061 -0.325214 -0.217997 -0.218064 0.097706 0.179521 0.193381 0.198226 0.196061 0.187707 0.208812 0.185354 0.201672 0.184569 0.181273 0.192084 0.233650 0.190595 0.185419 0.193012 0.211464 0.196550 0.193019 0.232580 0.231180 0.209591 0.214372 0.210565 0.268735 0.272935 0.240215 0.239424 0.384518 0.00000 -8.47274102e-01 7.14260446e-01 4.25087612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1536 1.8155 1.0805 3.0168 -146.7857 -124.9306 -139.1615 13.1680 9.4533 -2.7099 -9.8265 12.0287 -2.2022 13.1680 9.4533 -2.7099 35.8161 8.0431 -25.3335 69.2777 49.9155 15.7240 29.0117 -1.2103 3.6407 8.9397 -8361.0982 -4681.0249 -850.3527 390.0824 -16.6991 200.6143 -1.5331 -120.5789 -6.4414 -2149.3268 -1480.7982 -981.2939 54.9511 11.2977 36.6492 0 -1040.3866927 8.057E-9 2.687E-5 -7.3057348,8.943008,-1.6372732,9.7900636,7.0283129,-2.014762 C01 [X(C19H28O4)] -0.8472741 0.7142604 0.4250876 @ 0.000024155 0.000064995 -0.000019739 -0.000061248 0.000045216 0.000000452 -0.000024092 -0.000064750 -0.000060373 -0.000005411 0.000019404 -0.000039005 -0.000016627 0.000031234 0.000008366 0.000016438 -0.000009691 0.000042708 0.000023893 -0.000044369 -0.000022042 -0.000037524 -0.000004003 -0.000067878 0.000000255 -0.000007955 0.000059710 0.000033760 -0.000019760 0.000022100 -0.000010105 0.000014314 -0.000010872 0.000038182 -0.000032875 -0.000007512 0.000018195 -0.000032762 -0.000052388 0.000039267 -0.000090090 -0.000003310 -0.000010337 -0.000002950 0.000034844 0.000053945 -0.000066027 0.000010679 0.000080038 0.000033033 0.000023082 -0.000030091 -0.000068692 -0.000048856 0.000002601 -0.000028941 0.000005020 -0.000069206 -0.000026570 -0.000030772 0.000033084 0.000022864 0.000026734 -0.000004376 0.000066932 -0.000012696 -0.000031810 0.000024481 0.000023914 -0.000003258 -0.000015973 0.000002106 0.000004342 -0.000000366 -0.000003239 0.000000713 -0.000007724 -0.000000319 0.000005493 -0.000002601 0.000006839 -0.000002758 -0.000011698 -0.000001112 0.000004714 0.000009637 0.000001852 0.000000250 -0.000010482 0.000025528 0.000011237 0.000006930 0.000011480 -0.000002382 0.000004141 -0.000005627 -0.000004071 -0.000000389 -0.000017797 -0.000019013 0.000008053 -0.000001664 -0.000017107 0.000016874 0.000005376 0.000004383 0.000000447 -0.000002265 -0.000002215 -0.000002834 0.000001396 -0.000010729 0.000014873 -0.000004448 -0.000006208 0.000015743 0.000019611 -0.000010667 -0.000000689 0.000009274 -0.000002906 -0.000005086 0.000015052 -0.000019872 0.000005335 0.000007810 -0.000023067 0.000006019 0.000023319 -0.000000511 0.000010759 -0.000001590 -0.000007878 0.000009322 0.000007850 -0.000007563 0.000009010 -0.000006061 0.000004438 0.000012640 0.000000763 0.000026295 0.000039197 -0.000001236 0.000004431 0.000017625 -0.000018320 -0.000005595 0.000010163 0.000014339 0.000016517 0.000038039 0.000028918 292.2008999999998 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,22,21,12,20,19,14,18,17,23,16,3,4,2,1/CRV:10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:51OO1OO1CCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000103921 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,22,21,12,20,19,14,18,17,23,16,3,4,2,1/CRV:10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:51OO1OO1CCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6274.inp" -scrdir="/scratch/" chk=000103921-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 000103921 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000049 0.100209 0.024294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.283878e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1935.5961074211 286 664 286 87 87 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 51 51 51 1.00e+00 60 F C19H28O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:15,13,11,9,7,5,6,8,10,22,21,12,20,19,14,18,17,23,16,3,4,2,1/CRV:10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:51OO1OO1CCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s17;s17;s18;s19;s20s21;s3s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2511725 0.1562752 0.1070575 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= 18915 NPrTT= 94962 LenC2= 15987 LenP2D= 48125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.17D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 274 274 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1039.81110431992 -1039.73333053823 0.077773781685 -1040.10923190120 -0.375901362966 -1040.14594031325 -0.036708412054 -1040.37523342513 -0.229293111877 -1040.38465448709 -0.009421061961 -1040.38615636698 -0.001501879890 -1040.38649133917 -0.000334972189 -1040.38650366103 -0.000012321861 -1040.38671590468 -0.000212243645 -1040.38671159123 0.000004313451 -1040.38671666835 -0.000005077121 -1040.38671668973 -0.000000021385 -1040.38671673370 -0.000000043970 -1040.38671674258 -0.000000008873 -1040.38671674279 -0.000000000211 -1040.38671674284 -0.000000000048 -1040.38671674286 -0.000000000020 -1040.38671674 18 1.035103927418e+03 -6.296481094956e+03 2.285394343374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037059. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 3.85D+02 9.09D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.80D+02 2.77D+00. 153 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 6.57D-01 1.05D-01. 153 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.44D-04 1.28D-03. 75 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.35D-08 1.63D-05. 7 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.05D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 9.33D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 696 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.050 -2.999 261.342 24.160 -8.548 159.877 398.487 11.670 436.852 49.511 -28.879 282.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5782.100S 2017-07-29T06:11:51.000+02:00 -18.81726 -18.80245 -18.77288 -18.75899 -10.04664 -10.03059 -9.94989 -9.94796 -9.94592 -9.93131 -9.93082 -9.93000 -9.92932 -9.89730 -9.88730 -9.88685 -9.88563 -9.88532 -9.88498 -9.88411 -9.88333 -9.88315 -9.87750 -1.02276 -1.00566 -0.94215 -0.92810 -0.80680 -0.73483 -0.72498 -0.71773 -0.71162 -0.70006 -0.67365 -0.64291 -0.62279 -0.60655 -0.58461 -0.56557 -0.55841 -0.53683 -0.52406 -0.50958 -0.50746 -0.49183 -0.48986 -0.46414 -0.43699 -0.42859 -0.42672 -0.42205 -0.41442 -0.40815 -0.40741 -0.39977 -0.39788 -0.39310 -0.37873 -0.37232 -0.37003 -0.36913 -0.35738 -0.35282 -0.34510 -0.34085 -0.33950 -0.33321 -0.33007 -0.32616 -0.31322 -0.31092 -0.30175 -0.29784 -0.29750 -0.28426 -0.28167 -0.27884 -0.27574 -0.27030 -0.26675 -0.26529 -0.25621 -0.25519 -0.25231 -0.24951 -0.23773 -0.22461 -0.10246 -0.07221 -0.02864 -0.01358 0.01478 0.05697 0.08000 0.08295 0.08865 0.09046 0.09360 0.09521 0.10376 0.11545 0.12011 0.12136 0.12470 0.12859 0.13488 0.13984 0.14398 0.14613 0.15026 0.15237 0.15671 0.15791 0.16233 0.16667 0.17175 0.17576 0.17922 0.18274 0.18325 0.19123 0.19475 0.19577 0.19726 0.20167 0.20479 0.20801 0.21666 0.22268 0.22445 0.23010 0.23532 0.23576 0.24088 0.24471 0.25334 0.25592 0.26023 0.26226 0.26687 0.27449 0.27912 0.28075 0.28201 0.29051 0.29925 0.30649 0.30762 0.31149 0.31546 0.32327 0.32501 0.32926 0.33030 0.33798 0.34239 0.34686 0.35309 0.35625 0.36219 0.36559 0.36936 0.37193 0.37919 0.38373 0.39377 0.39527 0.40253 0.40786 0.41961 0.42612 0.43386 0.43944 0.44016 0.44729 0.45371 0.45657 0.46745 0.47190 0.48484 0.48591 0.49033 0.49763 0.50933 0.51030 0.52179 0.53420 0.53738 0.54938 0.55531 0.58016 0.59141 0.59751 0.60164 0.61823 0.64104 0.65159 0.65869 0.66981 0.67729 0.69766 0.71787 0.73159 0.74473 0.74858 0.77171 0.79306 0.81838 0.84175 0.86044 0.86626 0.87652 0.88816 0.89948 0.91027 0.92012 0.93551 0.94015 0.94925 0.95263 0.96042 0.97366 0.98326 0.99869 0.99958 1.00812 1.01540 1.03498 1.04330 1.05081 1.06678 1.07422 1.08586 1.08768 1.10369 1.11296 1.11849 1.12611 1.14552 1.14995 1.15356 1.16454 1.17456 1.17955 1.18957 1.20190 1.22041 1.22396 1.25185 1.26723 1.27320 1.30608 1.31342 1.33934 1.34591 1.41091 1.45406 1.48963 1.51726 1.62160 1.67343 1.69200 1.80832 22.25632 22.46818 22.47865 22.50933 22.53061 22.55664 22.55978 22.57777 22.59221 22.61686 22.64145 22.65912 22.66669 22.67494 22.67713 22.68651 22.69155 22.70027 22.76268 41.45833 41.50650 41.53197 41.57999 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265131 -0.239348 -0.437284 -0.234034 -0.375309 -0.414742 -0.390666 -0.376797 -0.355545 -0.365438 -0.354375 -0.399377 -0.354559 -0.271761 -0.696789 0.178094 0.194800 0.174639 -0.369049 -0.325200 -0.217965 -0.218070 0.097563 0.179431 0.193323 0.198222 0.196052 0.187682 0.208814 0.185358 0.201691 0.184551 0.181261 0.192123 0.233678 0.190572 0.185398 0.193036 0.211500 0.196544 0.193010 0.232589 0.231173 0.209582 0.214371 0.210556 0.268717 0.272943 0.240203 0.239425 0.384536 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.265131 -0.239348 -0.052748 -0.234034 -0.002556 -0.020467 0.005830 0.010252 0.010267 0.060363 0.021595 0.005159 0.034995 0.192001 -0.062280 0.178094 0.194800 0.174639 -0.100332 -0.052257 0.022239 0.021355 0.097563 0.00000 8.84442545e-01 6.36710630e-01 -4.69642659e-01 2.34050295e+02 -2.99893058e+00 2.61341919e+02 2.41598836e+01 -8.54770933e+00 1.59877172e+02 -0.0005 -0.0004 0.0004 1.5720 2.9550 6.2232 8.9948 17.7422 26.0409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6071 17.7246 25.8812 35.3697 38.2016 52.3123 60.7225 75.5958 81.0881 90.5506 105.1849 109.0538 121.6171 131.0201 139.1609 165.5067 191.8250 204.0872 212.4761 230.6806 242.8345 247.6578 260.6918 265.7949 317.6645 332.2180 355.3724 391.6072 401.9220 405.9332 442.5472 464.7921 507.3419 518.9552 545.8661 584.6307 596.7486 651.9344 674.3140 706.2009 709.7667 723.1562 732.6938 748.7049 756.6215 779.0394 790.4715 796.0536 815.9107 835.5919 859.4671 863.4750 887.9827 904.1806 904.7472 912.9211 976.0479 977.2897 994.7240 996.7939 1005.7726 1008.1686 1025.7907 1033.9189 1036.1340 1061.6742 1072.8766 1075.3641 1083.7660 1090.9269 1110.3007 1113.3225 1129.8055 1132.4720 1161.4003 1161.7387 1178.3474 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