Gaussian 09 GINC-KIMIK2028 CBGUSER 000221947 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,9,10,16,15,14,13,12,11,8,7,4,5,6,3,1,2/E:(2,3)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s3;s3;s8;s11;s12;s13;s14;s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4335.inp" -scrdir="/scratch/" chk=000221947.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221947 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 5 5 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 16 17 17 17 4 6 5 6 4 5 9 10 18 19 20 21 7 22 8 23 24 11 25 26 29 30 31 32 33 34 12 27 28 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 45 46 47 1.4417 1.4379 1.4417 1.4379 1.5499 1.5499 1.5318 1.5334 1.1023 1.104 1.104 1.1023 1.5253 1.1053 1.5304 1.1123 1.1123 1.5349 1.1079 1.1079 1.1022 1.0937 1.0937 1.0963 1.0947 1.0963 1.5346 1.1074 1.1074 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5345 1.1071 1.1071 1.5352 1.1069 1.1069 1.5272 1.1076 1.1076 1.0959 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 9 1 1 1 3 3 18 2 2 2 3 3 20 1 1 1 2 2 7 6 6 6 8 8 23 7 7 7 11 11 25 3 3 3 29 29 30 3 3 3 32 32 33 8 8 8 12 12 27 11 11 11 13 13 35 12 12 12 14 14 37 13 13 13 15 15 39 14 14 14 16 16 41 15 15 15 17 17 43 16 16 16 45 45 46 1 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 16 16 16 17 17 17 17 17 17 6 6 5 9 10 9 10 10 3 18 19 18 19 19 3 20 21 20 21 21 2 7 22 7 22 22 8 23 24 23 24 24 11 25 26 25 26 26 29 30 31 30 31 31 32 33 34 33 34 34 12 27 28 27 28 28 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 45 46 47 46 47 47 114.1933 114.1934 107.5232 109.731 109.4907 109.731 109.4906 110.8111 110.6557 108.9203 102.2131 112.3308 112.5049 109.7129 110.656 102.2129 108.9202 112.505 112.3308 109.7129 108.9481 105.493 109.7159 105.4933 109.7155 117.1411 112.1399 108.7437 108.744 110.8426 110.8431 105.2659 111.1285 109.9337 109.9349 109.7627 109.7627 106.1978 109.61 112.0707 112.0707 107.531 107.531 107.8209 111.2613 112.4004 111.2613 107.4366 106.7665 107.4367 111.3749 109.8713 109.8717 109.8966 109.8965 105.7783 111.3856 109.8972 109.8973 109.845 109.8444 105.8211 111.4424 109.8789 109.8796 109.8581 109.8579 105.7679 111.4278 109.8636 109.8635 109.8676 109.8675 105.7971 111.4975 109.9585 109.9583 109.7825 109.7826 105.6986 111.7168 109.854 109.8539 109.7059 109.7054 105.8352 111.6023 111.6031 111.1924 107.3594 107.428 107.4272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 1 1 1 2 2 2 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 16 16 16 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 17 17 17 17 17 17 17 17 17 3 18 19 2 7 22 3 20 21 1 7 22 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 47 -57.5414 66.4087 -177.5498 58.3486 171.1939 -61.7785 57.5405 177.5491 -66.4096 -58.3481 -171.1932 61.7792 52.0839 -69.8861 165.7188 -67.2148 170.8153 46.4202 170.9596 48.9896 -75.4055 -52.0835 -165.7185 69.8864 67.2151 -46.4198 -170.8149 -170.9593 75.4058 -48.9893 58.9675 178.276 -60.341 -58.9671 60.3414 -178.2756 -179.9997 -60.6913 60.6917 61.7166 -58.8245 -179.3658 179.3673 58.8262 -61.7151 -59.4581 -179.9992 59.4595 122.3859 -114.6781 -0.5509 -122.3685 0.5675 114.6947 0.0086 122.9446 -122.9282 -179.9882 58.2935 -58.2691 58.269 -63.4493 179.988 -58.2446 -179.9629 63.4744 179.9999 -57.9906 57.9902 -58.1821 63.8274 179.8082 58.1805 -179.81 -63.8292 179.9971 -58.0338 58.0287 58.0022 179.9713 -63.9662 -58.0077 63.9615 -179.9761 179.9885 -58.0002 57.977 57.9892 -179.9995 -64.0223 -58.0125 63.9988 179.976 179.9955 57.9926 -58.0018 57.9722 -64.0307 179.9749 -57.9805 -179.9834 64.0222 179.9996 -57.9928 57.9922 -57.9997 64.0078 179.9928 57.9992 -179.9933 -64.0083 179.992 -58.0224 58.0071 57.8829 179.8686 -64.102 -57.8992 64.0865 -179.8841 -60.0984 60.0308 179.9659 177.8308 -62.04 57.8951 61.9719 -177.8989 -57.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 282 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 9990 LenP2D= 31197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.25D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00135 0.00233 0.00301 0.00307 0.00310 0.00314 0.00327 0.00361 0.00402 0.00418 0.00631 0.01145 0.01723 0.03404 0.03406 0.03413 0.03426 0.03435 0.03488 0.03525 0.03661 0.03768 0.04333 0.04443 0.04767 0.04768 0.04772 0.04774 0.04793 0.04811 0.04848 0.04866 0.04993 0.05391 0.05411 0.05479 0.05543 0.05559 0.05561 0.05571 0.05598 0.05846 0.06505 0.07563 0.08327 0.08404 0.08414 0.08430 0.08437 0.08441 0.08442 0.08500 0.09283 0.10396 0.11397 0.11621 0.12054 0.12166 0.12249 0.12265 0.12281 0.12286 0.12290 0.12372 0.12414 0.12856 0.14936 0.15687 0.15709 0.15963 0.15992 0.15995 0.16006 0.16028 0.16052 0.16137 0.16256 0.19693 0.20460 0.21195 0.21839 0.21899 0.21909 0.21932 0.21976 0.22034 0.23756 0.27114 0.27361 0.28860 0.28952 0.28995 0.29012 0.29020 0.29085 0.29254 0.29713 0.30548 0.30914 0.31737 0.32380 0.32500 0.32769 0.32839 0.32853 0.32863 0.32870 0.32893 0.32896 0.32906 0.32911 0.32912 0.32920 0.32924 0.32935 0.33022 0.33242 0.33276 0.33358 0.33455 0.33572 0.33980 0.34110 0.34133 0.34149 0.34177 0.34279 0.34379 0.34413 0.34774 0.35728 0.37446 0.39151 0.39889 RFO step: Lambda=-5.42183678D-09. 1 2 0.00038949 0.00000018 0.00000010 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 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 2.79062 2.76763 2.78855 2.76956 2.93684 2.93628 2.92284 2.92162 2.10630 2.08426 2.08431 2.10651 2.87749 2.11743 2.91802 2.09042 2.09124 2.91919 2.09125 2.09880 2.08377 2.09056 2.09060 2.09032 2.09246 2.09051 2.91977 2.09773 2.09855 2.92037 2.09830 2.09774 2.92041 2.09807 2.09828 2.92049 2.09823 2.09834 2.92129 2.09820 2.09835 2.91811 2.09640 2.09626 2.09104 2.09109 2.08952 1.92657 1.92704 1.85998 1.92548 1.90846 1.92602 1.90683 1.93545 1.95053 1.90699 1.83928 1.91507 1.94519 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2.09626 2.09104 2.09108 2.08952 1.92661 1.92702 1.85989 1.92545 1.90847 1.92603 1.90684 1.93553 1.95052 1.90705 1.83929 1.91504 1.94517 1.90493 1.94844 1.83920 1.90847 1.94482 1.91632 1.90475 1.93787 1.88916 1.88979 1.89563 1.88532 1.96674 1.97377 1.88095 1.87831 1.92628 1.92796 1.87288 1.96309 1.90195 1.91232 1.91876 1.90489 1.85998 1.92852 1.93350 1.93243 1.89174 1.89183 1.88443 1.93369 1.95083 1.93360 1.88314 1.87680 1.88306 1.97538 1.90671 1.90978 1.90670 1.90716 1.85420 1.97762 1.90758 1.90628 1.90640 1.90789 1.85400 1.97906 1.90687 1.90661 1.90669 1.90682 1.85359 1.97876 1.90666 1.90714 1.90696 1.90644 1.85371 1.97885 1.90805 1.90792 1.90577 1.90557 1.85349 1.97238 1.90476 1.90500 1.91179 1.91196 1.85419 1.93669 1.93654 1.94750 1.87749 1.88140 1.88140 -1.02215 1.10068 -3.13766 1.05386 3.13301 -1.01308 1.02641 3.14027 -1.09765 -1.05703 -3.13230 1.01261 0.95146 -1.16675 3.00441 -1.13957 3.02540 0.91338 3.01049 0.89227 -1.21975 -0.95308 -3.00433 1.16643 1.13758 -0.91368 -3.02610 -3.01317 1.21875 -0.89366 1.01414 3.11092 -1.08207 -1.03648 1.06031 -3.13268 3.13125 -1.05514 1.03505 1.08432 -1.01659 -3.11734 3.11372 1.01280 -1.08794 -1.04275 3.13952 1.03877 3.05936 -1.08977 0.92505 -1.11817 1.01588 3.03070 0.96997 3.10402 -1.16435 -3.13114 1.01973 -1.00917 1.04353 -1.08878 -3.11768 -1.02481 3.12606 1.09716 -3.13357 -1.00500 1.01823 -1.01080 1.11777 3.14100 1.02341 -3.13120 -1.10797 -3.13038 -1.00004 1.02149 1.02423 -3.12861 -1.10709 -0.99753 1.13281 -3.12885 -3.13291 -1.00172 1.01910 1.01927 -3.13272 -1.11190 -1.00249 1.12870 -3.13366 -3.13204 1.01997 -1.00117 1.01985 -1.11132 -3.13247 -1.00099 -3.13216 1.12988 -3.13635 -1.00563 1.01647 -1.00534 1.12538 -3.13571 1.01559 -3.13687 -1.11478 -3.13672 -1.00506 1.01441 1.01447 -3.13706 -1.11758 -1.00505 1.12661 -3.13710 -1.04184 1.04444 -3.14034 3.11363 -1.08328 1.01512 1.08631 -3.11060 -1.01220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002600 0.000389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.409637e-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 1 1 2 2 3 3 3 3 4 4 5 5 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 16 17 17 17 4 6 5 6 4 5 9 10 18 19 20 21 7 22 8 23 24 11 25 26 29 30 31 32 33 34 12 27 28 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 45 46 47 1.4767 1.4646 1.4756 1.4656 1.5541 1.5538 1.5467 1.5461 1.1146 1.1029 1.103 1.1147 1.5227 1.1205 1.5442 1.1062 1.1066 1.5448 1.1066 1.1106 1.1027 1.1063 1.1063 1.1061 1.1073 1.1062 1.5451 1.1101 1.1105 1.5454 1.1104 1.1101 1.5454 1.1103 1.1104 1.5455 1.1103 1.1104 1.5459 1.1103 1.1104 1.5442 1.1094 1.1093 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 4 5 4 4 4 5 5 9 1 1 1 3 3 18 2 2 2 3 3 20 1 1 1 2 2 7 6 6 6 8 8 23 7 7 7 11 11 25 3 3 3 29 29 30 3 3 3 32 32 33 8 8 8 12 12 27 11 11 11 13 13 35 12 12 12 14 14 37 13 13 13 15 15 39 14 14 14 16 16 41 15 15 15 17 17 43 16 16 16 45 45 46 1 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 16 16 16 17 17 17 17 17 17 6 6 5 9 10 9 10 10 3 18 19 18 19 19 3 20 21 20 21 21 2 7 22 7 22 22 8 23 24 23 24 24 11 25 26 25 26 26 29 30 31 30 31 31 32 33 34 33 34 34 12 27 28 27 28 28 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 45 46 47 46 47 47 110.3842 110.4113 106.5688 110.3219 109.3468 110.3527 109.2532 110.8933 111.7574 109.2625 105.3831 109.7254 111.4512 109.1449 111.6377 105.3795 109.3448 111.4291 109.7993 109.1341 111.0306 108.2404 108.276 108.6094 108.0221 112.6893 113.0918 107.7685 107.6208 110.3655 110.4669 107.3049 112.4757 108.9743 109.572 109.9376 109.1438 106.5631 110.4968 110.7798 110.7187 108.3901 108.3932 107.9713 110.7925 111.7744 110.7857 107.8965 107.5332 107.8922 113.1835 109.2453 109.4214 109.2458 109.2725 106.2361 113.3097 109.2977 109.2215 109.2278 109.3149 106.2246 113.3923 109.2561 109.2402 109.2459 109.2532 106.2017 113.3762 109.2436 109.2712 109.2612 109.2305 106.2082 113.3801 109.3241 109.3159 109.1929 109.1806 106.1961 113.0096 109.1346 109.1489 109.5375 109.5474 106.2362 110.9653 110.9566 111.584 107.5717 107.7961 107.7952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 1 1 1 2 2 2 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 16 16 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 17 17 17 17 17 17 17 17 3 18 19 2 7 22 3 20 21 1 7 22 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 -58.5637 63.0658 -179.7751 60.3846 179.5077 -58.0428 58.8043 179.9193 -62.8959 -60.5663 -179.4677 58.0145 54.5106 -66.8514 172.1366 -65.3 173.338 52.3259 172.4852 51.1232 -69.8888 -54.6002 -172.1293 66.8371 65.1905 -52.3386 -173.3722 -172.6365 69.8344 -51.1992 58.1188 178.2572 -61.9838 -59.3798 60.7587 -179.4823 179.4182 -60.4434 59.3156 62.1261 -58.2477 -178.6114 178.4071 58.0334 -62.3304 -59.7454 179.8809 59.5171 175.301 -62.4294 53.0075 -64.0572 58.2124 173.6493 55.5871 177.8567 -66.7064 -179.3743 58.4528 -57.7901 59.8189 -62.354 -178.5969 -58.6847 179.1424 62.8995 -179.5081 -57.5487 58.3707 -57.8818 64.0775 179.9969 58.6642 -179.3765 -63.4571 -179.3623 -57.3021 58.5211 58.6787 -179.2611 -63.438 -57.1579 64.9023 -179.2745 -179.5188 -57.4092 58.3739 58.382 -179.5084 -63.7253 -57.4543 64.6553 -179.5616 -179.4693 58.4217 -57.3795 58.4154 -63.6936 -179.4948 -57.3692 -179.4783 64.7205 -179.7199 -57.6373 58.2193 -57.6206 64.462 -179.6814 58.1677 -179.7497 -63.8931 -179.7312 -57.5958 58.1106 58.1132 -179.7514 -64.0451 -57.595 64.5404 -179.7533 -59.7021 59.8329 -179.9381 178.3885 -62.0764 58.1526 62.2326 -178.2323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,9,10,16,15,14,13,12,11,8,7,4,5,6,3,1,2/E:(2,3)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s3;s3;s8;s11;s12;s13;s14;s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340409 0.000000 2.461071 2.461076 0.000000 1.441674 2.815981 1.549862 0.000000 2.815979 1.441674 1.549862 2.500127 0.000000 1.437858 1.437858 2.902758 2.417622 2.417623 0.000000 2.359160 2.359165 4.201751 3.693897 3.693901 1.525296 0.000000 3.494900 3.494759 5.433384 4.768608 4.768501 2.535364 1.530390 0.000000 3.004286 3.004295 1.531808 2.520222 2.520222 3.602476 4.502654 5.946767 0.000000 3.790296 3.790299 1.533444 2.517828 2.517828 4.249084 5.652611 6.771906 2.523289 0.000000 4.699258 4.699305 6.715528 6.076242 6.076284 3.893435 2.528108 1.534869 6.994329 8.131868 0.000000 5.932093 5.932047 7.965871 7.245408 7.245372 5.070549 3.893594 2.535279 8.396112 9.303096 1.534568 0.000000 7.175457 7.175494 9.244476 8.550176 8.550213 6.392927 5.063407 3.900207 9.512145 10.641630 2.535300 1.534700 0.000000 8.428258 8.428310 10.500662 9.753264 9.753317 7.606776 6.390953 5.071540 10.885707 11.837050 3.900672 2.536261 1.534693 0.000000 9.682887 9.682961 11.776778 11.052610 11.052683 8.913354 7.599263 6.397840 12.037748 13.161878 5.071157 3.901004 2.535857 1.534478 0.000000 10.943921 10.944005 13.037087 12.273913 12.273997 10.144112 8.911268 7.608898 13.393716 14.372960 6.399394 5.073619 3.902098 2.537358 1.535238 0.000000 12.200568 12.200629 14.308780 13.565683 13.565745 11.438784 10.133863 8.915074 14.566165 15.685256 7.605755 6.396265 5.070456 3.897718 2.534605 1.527159 0.000000 2.079419 3.284244 2.217044 1.102274 2.849264 2.723422 4.110983 4.894028 3.492922 2.710513 6.314842 7.308551 8.704505 9.785394 11.159408 12.287739 13.641575 0.000000 1.992616 3.761918 2.220494 1.103957 3.477792 3.292404 4.339801 5.449843 2.699926 2.925301 6.636567 7.835434 9.064557 10.293723 11.539370 12.783570 14.034508 1.804063 0.000000 3.761912 1.992615 2.220495 3.477791 1.103957 3.292404 4.339803 5.449677 2.699924 2.925303 6.636629 7.835372 9.064613 10.293806 11.539488 12.783707 14.034608 3.907251 4.350303 0.000000 3.284250 2.079418 2.217045 2.849267 1.102274 2.723429 4.110993 4.893919 3.492922 2.710510 6.314892 7.308517 8.704550 9.785458 11.159494 12.287838 13.641649 2.761182 3.907253 1.804063 0.000000 2.088419 2.088414 3.308070 2.699156 2.699158 1.105323 2.255320 2.642161 4.344843 4.383964 4.160852 5.065805 6.513186 7.564096 8.966666 10.082611 11.453536 2.538029 3.659900 3.659901 2.538038 0.000000 3.063739 2.291066 4.417737 4.275962 3.723434 2.157336 1.112304 2.188755 4.481620 5.898881 2.777112 4.205772 5.199934 6.591802 7.696017 9.060646 10.210963 4.821543 4.946455 4.095929 4.285548 2.983513 0.000000 2.291061 3.063872 4.417842 3.723448 4.276076 2.157341 1.112306 2.188762 4.481802 5.898964 2.776927 4.205652 5.199760 6.591590 7.695808 9.060413 10.210769 4.285495 4.095943 4.946613 4.821605 2.983434 1.768039 0.000000 4.013045 3.457665 5.582547 5.105317 4.651030 2.774747 2.173882 1.107934 6.246622 6.818601 2.175621 2.766420 4.193623 5.190896 6.580784 7.689042 9.046646 5.104295 5.940108 5.250973 4.599881 2.605862 2.550563 3.104635 0.000000 3.457861 4.012728 5.582460 4.651107 5.104989 2.774573 2.173896 1.107933 6.246674 6.818459 2.175621 2.766407 4.193645 5.190809 6.580765 7.688954 9.046645 4.599848 5.251231 5.939736 5.103836 2.605450 3.104640 2.550755 1.771969 0.000000 5.093320 4.670069 6.860447 6.452291 6.100631 4.183156 2.759056 2.176618 6.990326 8.313192 1.107403 2.176677 2.766872 4.195078 5.190801 6.582857 7.686693 6.802958 7.054505 6.487286 6.434673 4.595847 2.543645 3.097011 2.537568 3.093381 0.000000 4.669853 5.093389 6.860369 6.100397 6.452298 4.183037 2.759058 2.176621 6.990359 8.313070 1.107402 2.176676 2.766915 4.194985 5.190787 6.582766 7.686701 6.434347 6.487019 7.054616 6.802899 4.595617 3.097310 2.543445 3.093384 2.537585 1.766240 0.000000 2.654836 2.654842 2.166712 2.743188 2.743184 3.165296 3.736925 5.246448 1.102225 3.477765 6.141319 7.598895 8.623438 10.041495 11.129925 12.522200 13.646855 3.796179 2.951918 2.951908 3.796177 4.104185 3.618922 3.619143 5.646199 5.646317 6.079278 6.079372 0.000000 3.981855 3.423205 2.191248 3.491789 2.788077 4.337627 5.193322 6.635352 1.093680 2.801351 7.643195 9.053485 10.138334 11.522908 12.649878 14.017076 15.168906 4.365394 3.746448 2.519182 3.765103 5.056719 4.975626 5.280527 6.823234 7.049085 7.507397 7.712570 1.771234 0.000000 3.423191 3.981860 2.191248 2.788074 3.491789 4.337622 5.193314 6.635400 1.093679 2.801355 7.643165 9.053499 10.138306 11.522870 12.649826 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4.468072 3.155640 2.591957 3.099783 2.531017 1.776177 0.000000 2.700131 2.706729 2.191480 2.777440 2.788030 3.209147 3.968365 5.110824 1.102684 3.508256 6.183135 7.434055 8.610814 9.889926 11.109728 12.399153 13.633967 3.825183 3.037501 3.054165 3.833602 4.117154 3.506264 4.604631 4.901348 5.744417 5.910840 6.624356 0.000000 4.035059 3.450723 2.197777 3.514560 2.805059 4.361403 5.386120 6.301706 1.106275 2.808029 7.514667 8.594958 9.870486 11.020349 12.318982 13.506178 14.807900 4.364557 3.790457 2.555444 3.791019 5.022284 5.063412 6.128623 5.869839 6.812610 7.306207 8.078958 1.791496 0.000000 3.469494 4.038278 2.197019 2.813813 3.514355 4.373161 5.399374 6.639084 1.106299 2.798030 7.797215 9.078926 10.291725 11.584033 12.822322 14.118588 15.364297 3.796064 2.566376 3.785699 4.364269 5.032988 5.090616 5.852441 6.497700 7.116882 7.602209 8.134744 1.791551 1.789684 0.000000 4.200683 4.682948 2.197276 2.796732 3.501670 4.924145 6.347618 7.411426 2.802377 1.106150 8.816967 9.959899 11.346081 12.525110 13.896190 15.097096 16.451310 3.040808 2.697273 3.877280 3.727288 5.025707 6.476124 6.729245 7.287295 7.517686 8.928894 9.112718 3.811577 3.165662 2.597936 0.000000 4.117938 4.114348 2.210528 2.780226 2.776467 4.375745 5.897007 6.683867 3.522664 1.107280 8.190822 9.156867 10.627884 11.679686 13.122139 14.224525 15.640690 2.479659 3.250647 3.245012 2.476627 4.132937 6.285956 6.333445 6.524360 6.571962 8.494893 8.525218 4.372531 3.828037 3.821313 1.789526 0.000000 4.686031 4.197954 2.197265 3.503098 2.796392 4.924613 6.349074 7.125287 2.800482 1.106249 8.583339 9.536905 10.981891 12.022627 13.450329 14.543449 15.950548 3.728488 3.878897 2.695386 3.042975 5.025629 6.467041 6.982925 6.748082 7.244677 8.693196 9.077849 3.815075 2.606855 3.148136 1.784556 1.789558 0.000000 6.524717 5.612546 7.971018 7.629904 6.838632 5.256130 4.244269 2.803239 8.539020 9.192044 2.180395 1.110372 2.179768 2.815244 4.253588 5.287350 6.687484 7.580516 8.521055 7.252835 6.744963 5.178128 4.795280 4.460734 3.128461 2.577627 3.095490 2.541071 7.877868 8.967580 9.429494 10.033448 9.067961 9.616662 0.000000 6.559079 5.219036 7.716519 7.663977 6.514443 5.265800 4.243966 2.811478 8.028535 9.004429 2.179187 1.110077 2.180678 2.809248 4.255654 5.283116 6.689784 7.824016 8.566164 6.700603 6.646847 5.478112 4.446412 4.796087 2.593534 3.145641 2.529187 3.095162 7.296136 8.289601 8.982766 9.879603 9.055054 9.269935 1.775945 0.000000 7.649665 6.892873 9.268463 8.988889 8.332391 6.657344 5.262599 4.251799 9.340834 10.704812 2.806253 2.180045 1.110251 2.179929 2.815485 4.255555 5.281273 9.282599 9.702446 8.617804 8.618294 7.055059 5.173590 5.455008 4.462444 4.784190 2.583522 3.117820 8.420827 9.719030 10.147717 11.437160 10.868917 11.074836 3.095359 2.539398 0.000000 7.626782 7.198434 9.485419 8.965255 8.590458 6.654430 5.269292 4.249944 9.788179 10.866279 2.813593 2.179919 1.110360 2.180105 2.807462 4.253210 5.272766 9.082785 9.669146 9.055145 8.695357 6.828126 5.483971 5.170907 4.794537 4.433073 3.148337 2.578959 8.935470 10.307500 10.551228 11.574448 10.882074 11.369010 2.531736 3.095847 1.775809 0.000000 9.062668 7.800105 10.300207 10.219390 9.080005 7.809418 6.680663 5.285470 10.563352 11.580073 4.253583 2.815793 2.179961 1.110334 2.180228 2.809918 4.251280 10.350382 11.097512 9.204853 9.173146 7.970694 6.817512 7.052081 5.178635 5.474661 4.440087 4.786427 9.785503 10.783766 11.508254 12.464051 11.604862 11.815261 3.147219 2.585106 2.531784 3.095551 0.000000 9.036799 8.062214 10.486967 10.190766 9.307174 7.798908 6.679809 5.275956 10.953424 11.719626 4.253673 2.808103 2.180361 1.110392 2.179874 2.813737 4.250804 10.162811 11.061546 9.604868 9.234237 7.761201 7.051338 6.830027 5.457933 5.160732 4.788447 4.451758 10.225278 11.308942 11.858795 12.581021 11.606509 12.081035 2.583114 3.123723 3.095692 2.539385 1.775977 0.000000 10.213293 9.373948 11.798828 11.540453 10.779343 9.179391 7.810216 6.692239 11.883556 13.204510 5.281730 4.256677 2.810666 2.181032 1.110318 2.179698 2.804971 11.777314 12.271783 10.995974 10.997366 9.482703 7.760002 7.944779 6.836177 7.041513 5.169931 5.447588 10.967239 12.203556 12.710932 13.975025 13.322959 13.532218 4.790035 4.455784 2.586412 3.125578 2.538518 3.096137 0.000000 10.194675 9.595898 11.965345 11.518912 10.973697 9.173984 7.813746 6.687928 12.235227 13.329758 5.286050 4.254094 2.815117 2.180987 1.110400 2.179600 2.800738 11.616194 12.243585 11.334777 11.050193 9.310258 7.970971 7.753347 7.052396 6.802767 5.476989 5.161398 11.365371 12.673161 13.033224 14.082599 13.326715 13.767150 4.441126 4.789528 3.145778 2.582446 3.096361 2.534139 1.775829 0.000000 11.577660 10.575538 13.028678 12.758529 11.825029 10.359838 9.193850 7.818716 13.430665 14.266779 6.689208 5.279038 4.252020 2.807457 2.178237 1.109367 2.181979 12.743000 13.615546 12.053323 11.764028 10.342102 9.474077 9.309845 7.945936 7.741594 7.042525 6.816393 12.664545 13.738162 14.341357 15.139829 14.160546 14.587164 5.163999 5.451587 4.787130 4.447715 3.126162 2.580901 3.093467 2.534943 0.000000 11.598103 10.379815 12.881006 12.782482 11.650501 10.369210 9.194808 7.826984 13.115836 14.155254 6.689456 5.285627 4.252001 2.811679 2.178368 1.109294 2.182052 12.894739 13.645036 11.741241 11.720280 10.502465 9.300904 9.473144 7.759997 7.957072 6.809630 7.038289 12.312899 13.311279 14.053532 15.044944 14.162614 14.371402 5.471874 5.166484 4.441733 4.785039 2.581394 3.139273 2.531881 3.093494 1.774650 0.000000 12.817940 11.928321 14.378382 14.135758 13.306818 11.760025 10.408634 9.242637 14.471009 15.760762 7.860686 6.727099 5.317432 4.285468 2.843004 2.198117 1.106533 14.335371 14.878954 13.477098 13.480279 12.006967 10.378093 10.514479 9.351505 9.497925 7.788020 7.971134 13.558478 14.750880 15.312026 16.557377 15.847459 16.057378 7.076445 6.855063 5.204522 5.488923 4.477311 4.815848 2.618136 3.160757 3.108326 2.548720 0.000000 12.800392 12.100789 14.512430 14.114911 13.461444 11.752602 10.408827 9.236429 14.759610 15.862308 7.861515 6.722644 5.318483 4.283239 2.843899 2.198023 1.106555 14.199041 14.852807 13.752015 13.519074 11.866851 10.535675 10.367877 9.507969 9.317720 7.994887 7.775929 13.881549 15.140372 15.579240 16.644964 15.846204 16.252549 6.840237 7.074246 5.505271 5.196978 4.814213 4.469987 3.168851 2.614532 2.547469 3.108268 1.785552 0.000000 13.654095 12.664631 15.141916 14.905112 13.973169 12.499417 11.236446 9.942177 15.383841 16.446006 8.672822 7.363781 6.100457 4.782479 3.540751 2.205313 1.105727 14.988449 15.715312 14.140116 14.018455 12.603139 11.352697 11.347268 10.031947 10.019181 8.794570 8.786319 14.540073 15.651201 16.273689 17.298231 16.427073 16.731699 7.468534 7.467217 6.269815 6.264525 4.939325 4.941049 3.820964 3.818375 2.531260 2.530437 1.787439 1.787448 0.000000 1.9820957 0.0857897 0.0846368 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= 212 212 212 214 214 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 9992 LenP2D= 31127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.23D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 213 214 215 215 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.556907495124 -738.704970808576 -0.148063313452 -739.013709178184 -0.308738369608 -739.014698004203 -0.000988826019 -739.020027496172 -0.005329491969 -739.020100708531 -0.000073212359 -739.020105939382 -0.000005230851 -739.020513610633 -0.000407671251 -739.020514001273 -0.000000390640 -739.020514002865 -0.000000001592 -739.020514052219 -0.000000049354 -739.020514053686 -0.000000001467 -739.020514053771 -0.000000000085 -739.020514053787 -0.000000000016 -739.020514054 14 7.357488819070e+02 -4.130876298597e+03 1.450599215512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.41961874e-01 2.28048718e-01 5.16633997e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011888022 -0.020543119 0.000455338 -0.012730251 0.014238663 -0.014155248 0.007174506 0.002946305 0.006175181 0.004826504 -0.003821447 -0.002110674 0.004813926 0.001272052 -0.004382586 -0.000064902 -0.008360575 -0.019862755 -0.005114631 0.000190678 0.000683172 -0.001135726 -0.001786064 -0.004089065 -0.009265453 -0.002326962 -0.005095096 0.002177539 -0.000176881 -0.000706057 0.000563728 0.002693294 0.006265596 -0.000154072 -0.002671528 -0.006242570 -0.000041568 0.002584593 0.006045161 -0.000212898 -0.002566316 -0.005992317 -0.001206570 0.002374106 0.005596193 -0.001038964 -0.000270247 -0.000509968 -0.005802133 0.000775936 0.001985360 0.004328565 0.004219253 0.006965744 0.007129772 0.002698681 0.002677551 0.007153185 0.000291826 0.003651083 0.004357983 0.002104684 0.007792478 -0.003282508 0.002772278 0.006819256 0.000790722 0.001040743 0.005846383 0.000686373 0.003425153 0.004858706 -0.000537011 0.001212243 -0.000680516 -0.000511308 -0.001346162 0.000358222 0.000184394 0.001833519 -0.000618036 0.000233528 -0.001764605 0.000858025 -0.000922443 -0.000485789 -0.001075137 0.004467838 0.006157458 -0.003255946 0.004730642 -0.006489777 0.001935272 0.002990968 -0.006122510 0.000401215 -0.001977084 0.002944341 0.007308971 0.002745336 0.004660062 -0.004078809 0.000073366 -0.001855386 0.000778304 0.000019571 0.001903969 -0.000761981 0.000043356 0.001874821 -0.000748579 0.000098156 -0.001894309 0.000796014 -0.000067464 0.001968722 -0.000746976 -0.000011126 -0.001892628 0.000836479 -0.000021432 0.002027705 -0.000916391 0.000052629 -0.002134749 0.000784604 0.000857294 -0.001135834 0.000468461 0.000825974 0.001178132 -0.000486413 0.000433826 0.003842281 -0.005657233 0.000646458 -0.006738437 -0.001288134 -0.006420573 0.001151826 0.003117719 0.020543119 0.004716703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.034124689351 -739.034156707828 -0.000032018478 -739.034156719712 -0.000000011883 -739.034156735243 -0.000000015531 -739.034156741339 -0.000000006096 -739.034156741595 -0.000000000256 -739.034156741599 -0.000000000003 -739.034156741611 -0.000000000013 -739.034156742 8 7.350614469478e+02 -4.113260678988e+03 1.442187621705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761165 -18.760921 -9.985652 -9.941241 -9.940964 -9.917652 -9.892924 -9.885548 -9.883121 -9.881784 -9.880898 -9.880178 -9.880130 -9.880086 -9.880010 -9.877121 -9.875226 -0.964508 -0.901048 -0.751004 -0.724878 -0.710707 -0.687487 -0.657256 -0.625469 -0.618164 -0.610253 -0.595919 -0.563103 -0.533397 -0.512535 -0.505498 -0.502868 -0.489740 -0.444416 -0.428494 -0.426845 -0.419668 -0.407761 -0.403011 -0.391027 -0.379560 -0.373604 -0.370207 -0.360101 -0.356121 -0.344848 -0.341804 -0.339861 -0.337865 -0.320327 -0.316777 -0.315725 -0.312001 -0.297345 -0.295105 -0.291734 -0.290813 -0.278272 -0.276240 -0.271165 -0.269207 -0.266205 -0.265878 -0.261856 -0.249995 -0.214827 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1.251387 1.264637 1.173051 1.190721 1.205526 1.169796 1.346982 1.254433 1.304374 1.914325 1.602567 2.135687 2.348270 1.764087 2.007475 1.109570 0.988468 1.007353 0.946030 1.387221 1.122460 1.206418 1.395426 1.094568 1.137500 1.176121 1.161066 1.121645 1.221206 1.027565 1.417103 1.519865 1.452672 1.060872 1.408119 1.269782 0.925183 1.327399 1.113426 0.831121 1.185969 1.246746 1.250731 1.288711 1.632061 1.158082 1.198351 1.242317 1.219720 1.560989 1.378617 1.344915 1.558915 1.668502 1.545351 1.569429 1.426708 1.722658 1.698064 1.415040 1.171563 1.348733 1.298224 1.552637 1.149934 1.497363 1.066505 1.019244 1.630895 1.301593 1.758635 2.004243 1.557803 1.817649 1.696269 1.533661 1.643776 1.621718 1.583949 1.681922 1.790115 1.593852 1.640397 1.627736 2.693626 2.410217 2.339452 1.792980 2.130091 1.877810 2.333938 2.133899 2.165724 2.722704 2.132176 2.122509 2.141509 2.111261 1.590269 1.674682 1.981787 1.653279 2.087100 1.801767 2.214046 2.046776 2.542299 2.904871 2.842994 2.894017 3.038062 2.927527 2.923276 2.817452 3.097241 3.125626 3.112435 2.992603 3.102963 2.726619 2.888111 3.026259 2.957858 3.048209 2.947421 2.697958 2.788225 2.657693 2.738136 2.653303 2.603567 2.803354 2.675064 2.658021 2.650257 2.621973 2.651861 2.639085 2.632961 2.695141 2.635656 2.622903 2.589655 2.670301 2.612090 2.653722 2.846652 2.673509 2.921902 2.897993 2.716398 2.885553 2.773090 2.843351 2.979223 2.867544 5.287160 5.153142 57.405835 57.416386 57.411882 57.414364 57.398714 57.411792 57.405705 57.399136 57.398441 57.397505 57.381889 57.377914 57.379337 57.374064 57.372545 105.843003 105.846773 7.350614469478D+02 PT6447.600S Fri Dec 1 09:10:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.239114 -0.239158 0.308072 -0.387088 -0.386971 0.025971 -0.439863 -0.419696 -0.720426 -0.756346 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220 221 222 223 224 225 226 227 228 229 230 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76116 -18.76092 -9.98565 -9.94124 -9.94096 -9.91765 -9.89292 -9.88555 -9.88312 -9.88178 -9.88090 -9.88018 -9.88013 -9.88009 -9.88001 -9.87712 -9.87523 -0.96451 -0.90105 -0.75100 -0.72488 -0.71071 -0.68749 -0.65726 -0.62547 -0.61816 -0.61025 -0.59592 -0.56310 -0.53340 -0.51254 -0.50550 -0.50287 -0.48974 -0.44442 -0.42849 -0.42685 -0.41967 -0.40776 -0.40301 -0.39103 -0.37956 -0.37360 -0.37021 -0.36010 -0.35612 -0.34485 -0.34180 -0.33986 -0.33787 -0.32033 -0.31678 -0.31572 -0.31200 -0.29735 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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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.238881 -0.245165 0.283587 -0.372357 -0.366514 0.018245 -0.445090 -0.379831 -0.697078 -0.734401 -0.378149 -0.386773 -0.381199 -0.372751 -0.353192 -0.356701 -0.696849 0.183468 0.229078 0.228015 0.184406 0.181520 0.225422 0.211967 0.228589 0.180983 0.197670 0.190339 0.258988 0.202290 0.202470 0.219360 0.210671 0.219093 0.191638 0.196308 0.192758 0.191277 0.189871 0.188692 0.187891 0.187236 0.194332 0.194917 0.209775 0.209516 0.214557 0.00000 5.97940385e-01 2.43722127e-01 6.16218372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5198 0.6195 1.5663 2.2687 -95.7037 -110.7176 -107.6832 4.0279 5.1659 -1.4517 8.9978 -6.0161 -2.9817 4.0279 5.1659 -1.4517 174.1280 2.0964 6.2773 11.8506 13.8762 21.1923 14.3973 -3.2793 2.2685 1.2168 -16083.2095 -574.9276 -399.3750 -29.7714 15.4116 33.2062 -24.9721 47.9013 -14.7970 -2798.4780 -2790.3193 -172.4019 -29.0434 5.6350 -9.0177 0 -739.0341567 2.828E-9 7.396E-6 6.6896531,-4.4728099,-2.2168432,2.9946776,3.8407501,-1.0793085 C01 [X(C15H30O2)] 0.5979404 0.2437221 0.6162184 @ -0.000001236 0.000014846 0.000012244 -0.000006770 0.000000155 -0.000004773 0.000031311 0.000016365 -0.000014064 -0.000022442 -0.000020833 0.000000783 -0.000007343 0.000004699 -0.000003235 0.000022481 -0.000000941 -0.000010515 0.000005851 -0.000014589 -0.000018242 -0.000011765 0.000022766 0.000017622 -0.000006681 -0.000011669 0.000008204 -0.000010757 -0.000000183 -0.000005644 0.000005228 -0.000011800 -0.000008737 -0.000001659 0.000011149 0.000011057 0.000000545 -0.000007981 -0.000005720 0.000001719 0.000010654 0.000007763 -0.000004389 -0.000008000 -0.000004992 0.000003866 0.000008850 0.000004127 -0.000009914 -0.000004941 -0.000001265 0.000003884 0.000006340 0.000006276 0.000000783 0.000000244 0.000004836 -0.000001626 -0.000002682 -0.000005316 0.000004148 0.000002247 0.000002728 -0.000003724 0.000004605 0.000005392 -0.000000557 -0.000004681 0.000007991 -0.000001100 0.000000763 0.000012750 0.000001679 -0.000004760 -0.000007737 -0.000000128 -0.000003847 -0.000001918 -0.000001278 -0.000000111 0.000005141 -0.000001109 0.000000578 0.000004943 -0.000001160 -0.000004743 -0.000000531 -0.000000051 -0.000003819 -0.000008935 0.000002865 -0.000005472 -0.000002539 0.000001577 -0.000000414 -0.000001701 0.000001194 0.000004799 -0.000000322 0.000001026 0.000001642 -0.000004757 0.000002611 0.000000764 -0.000000752 -0.000002082 -0.000000378 -0.000004689 0.000000624 -0.000001834 0.000002939 -0.000001529 0.000000998 0.000005437 -0.000002127 -0.000001343 -0.000005390 0.000002115 0.000002130 -0.000001434 0.000000882 -0.000002492 0.000001864 0.000000297 0.000001445 0.000005235 0.000000818 0.000003181 -0.000001615 -0.000000668 -0.000001247 -0.000004984 0.000001492 -0.000003181 -0.000000724 0.000001927 0.000000014 0.000004539 0.000001172 0.000002705 -0.000001341 212.15929999999992 AuxInfo=1/0/N:17,9,10,16,15,14,13,12,11,8,7,4,5,6,3,1,2/E:(2,3)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s3;s3;s8;s11;s12;s13;s14;s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000221947 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,9,10,16,15,14,13,12,11,8,7,4,5,6,3,1,2/E:(2,3)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s3;s3;s8;s11;s12;s13;s14;s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10607.inp" -scrdir="/scratch/" chk=000221947-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 000221947 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000436 0.000083 0.081498 0.025249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.029232e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.9774627830 230 528 230 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 47 47 47 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 0 212.15929999999992 AuxInfo=1/0/N:17,9,10,16,15,14,13,12,11,8,7,4,5,6,3,1,2/E:(2,3)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s3;s3;s8;s11;s12;s13;s14;s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415263 0.000000 2.509463 2.506542 0.000000 1.476732 2.861884 1.554109 0.000000 2.863977 1.475638 1.553809 2.491347 0.000000 1.464568 1.465589 2.910286 2.415024 2.415359 0.000000 2.420670 2.427113 4.299606 3.747129 3.750787 1.522702 0.000000 3.818633 2.993315 5.301263 4.970904 4.347300 2.558788 1.544151 0.000000 3.047103 3.043501 1.546700 2.545023 2.545253 3.624488 4.682860 5.783255 0.000000 3.848050 3.844890 1.546056 2.529333 2.527623 4.264210 5.734490 6.642423 2.547188 0.000000 4.986244 4.402029 6.695987 6.288681 5.820208 3.932104 2.567979 1.544769 6.996237 8.099677 0.000000 6.347696 5.399091 7.823834 7.548303 6.742459 5.137924 3.953753 2.579305 8.195606 9.146650 1.545075 0.000000 7.566954 6.803047 9.201561 8.860093 8.194667 6.479994 5.149661 3.962955 9.457137 10.576588 2.581699 1.545394 0.000000 8.909534 7.919297 10.378600 10.130541 9.241538 7.721073 6.499010 5.162508 10.690927 11.687678 3.965512 2.583204 1.545413 0.000000 10.149450 9.303152 11.741844 11.437555 10.667728 9.048560 7.732670 6.509563 11.970679 13.095793 5.164718 3.966502 2.583020 1.545457 0.000000 11.481132 10.471246 12.945476 12.713366 11.777910 10.304499 9.066005 7.745965 13.221431 14.244596 6.512469 5.166666 3.966843 2.583466 1.545878 0.000000 12.725979 11.833880 14.292169 14.011294 13.178394 11.617951 10.309557 9.071381 14.502922 15.630950 7.741621 6.508127 5.159926 3.962054 2.576912 1.544197 0.000000 2.123460 3.284927 2.197019 1.114606 2.779080 2.688343 4.078284 5.122817 3.509410 2.696900 6.502672 7.661527 9.021947 10.224039 11.570191 12.794638 14.125681 0.000000 2.064302 3.842546 2.210307 1.102943 3.473233 3.336360 4.484316 5.841617 2.749674 2.872477 7.050121 8.395029 9.630593 10.964456 12.212862 13.539281 14.789217 1.806980 0.000000 3.845012 2.063338 2.209784 3.473149 1.102971 3.336818 4.489693 4.895981 2.749777 2.869728 6.308083 7.095995 8.539183 9.493449 10.927851 11.969874 13.384636 3.819824 4.353686 0.000000 3.286174 2.123644 2.197794 2.780002 1.114716 2.688375 4.081263 4.490803 3.510279 2.696543 6.029118 6.830731 8.338310 9.301945 10.773828 11.821638 13.261082 2.602359 3.820860 1.806972 0.000000 2.104687 2.102282 3.243758 2.630492 2.627025 1.120495 2.211423 2.825407 4.315625 4.310658 4.269068 5.298069 6.705132 7.843118 9.222290 10.406728 11.762944 2.412790 3.620279 3.615983 2.408513 0.000000 2.657913 2.629995 4.405571 4.020701 4.001954 2.137843 1.106201 2.190200 4.408555 5.930927 2.823713 4.261302 5.295628 6.699687 7.839930 9.218148 10.396777 4.606508 4.620766 4.592211 4.588978 3.100075 0.000000 2.578003 3.370607 4.859958 3.970643 4.541033 2.136225 1.106634 2.191818 5.295945 6.237684 2.816528 4.262288 5.286616 6.699375 7.830052 9.216039 10.386462 4.199752 4.543817 5.397313 4.764860 2.561731 1.782299 0.000000 4.147014 2.638477 5.126250 5.128720 3.967015 2.789120 2.172623 1.106643 5.534207 6.428332 2.185598 2.816249 4.263071 5.290529 6.702706 7.836395 9.215997 5.343658 6.070780 4.288308 4.184754 3.128079 2.530362 3.096478 0.000000 4.106499 3.377988 5.525620 5.097398 4.510085 2.794947 2.183332 1.110637 6.268948 6.715088 2.178326 2.811532 4.248590 5.283351 6.686326 7.826990 9.198880 5.004212 6.021932 5.138522 4.375131 2.600782 3.104159 2.546768 1.777336 0.000000 5.112045 4.531463 6.781881 6.467549 6.003782 4.215934 2.790053 2.179222 6.832397 8.259854 1.110069 2.179495 2.815879 4.253988 5.288640 6.693461 7.826202 6.858523 7.148465 6.402620 6.402264 4.797966 2.590074 3.130399 2.542132 3.094096 0.000000 5.077557 4.994111 7.083876 6.439240 6.370083 4.217014 2.799494 2.181825 7.436468 8.479213 1.110502 2.180165 2.804568 4.251705 5.276088 6.688693 7.813326 6.593216 7.104342 6.994622 6.521897 4.468073 3.155640 2.591956 3.099783 2.531017 1.776177 0.000000 2.700132 2.706729 2.191480 2.777441 2.788030 3.209148 3.968366 5.110825 1.102684 3.508256 6.183135 7.434055 8.610814 9.889927 11.109728 12.399153 13.633967 3.825184 3.037501 3.054164 3.833603 4.117154 3.506264 4.604631 4.901348 5.744417 5.910841 6.624357 0.000000 4.035060 3.450723 2.197778 3.514560 2.805059 4.361402 5.386119 6.301706 1.106276 2.808030 7.514667 8.594958 9.870486 11.020348 12.318981 13.506177 14.807900 4.364558 3.790458 2.555444 3.791019 5.022283 5.063411 6.128623 5.869838 6.812610 7.306207 8.078958 1.791496 0.000000 3.469494 4.038279 2.197020 2.813813 3.514354 4.373161 5.399374 6.639084 1.106299 2.798030 7.797215 9.078927 10.291725 11.584034 12.822322 14.118588 15.364297 3.796065 2.566376 3.785699 4.364269 5.032988 5.090616 5.852442 6.497700 7.116882 7.602210 8.134745 1.791551 1.789685 0.000000 4.200683 4.682948 2.197276 2.796731 3.501670 4.924145 6.347617 7.411426 2.802377 1.106150 8.816966 9.959898 11.346080 12.525110 13.896190 15.097096 16.451309 3.040809 2.697273 3.877280 3.727288 5.025707 6.476124 6.729245 7.287294 7.517686 8.928894 9.112718 3.811577 3.165663 2.597935 0.000000 4.117939 4.114348 2.210528 2.780226 2.776467 4.375745 5.897007 6.683867 3.522664 1.107280 8.190821 9.156867 10.627883 11.679686 13.122139 14.224525 15.640689 2.479660 3.250648 3.245012 2.476627 4.132937 6.285956 6.333445 6.524360 6.571962 8.494893 8.525218 4.372532 3.828038 3.821313 1.789526 0.000000 4.686032 4.197954 2.197265 3.503099 2.796392 4.924613 6.349074 7.125288 2.800482 1.106249 8.583339 9.536905 10.981891 12.022627 13.450329 14.543449 15.950548 3.728489 3.878897 2.695386 3.042976 5.025629 6.467041 6.982925 6.748082 7.244677 8.693196 9.077849 3.815074 2.606856 3.148136 1.784556 1.789558 0.000000 6.524716 5.612547 7.971018 7.629904 6.838632 5.256131 4.244270 2.803239 8.539020 9.192044 2.180395 1.110372 2.179768 2.815244 4.253587 5.287350 6.687483 7.580516 8.521054 7.252836 6.744963 5.178129 4.795280 4.460733 3.128461 2.577627 3.095490 2.541070 7.877868 8.967580 9.429495 10.033448 9.067961 9.616662 0.000000 6.559079 5.219036 7.716519 7.663977 6.514444 5.265800 4.243966 2.811478 8.028536 9.004429 2.179187 1.110077 2.180678 2.809248 4.255654 5.283116 6.689784 7.824016 8.566163 6.700604 6.646847 5.478113 4.446412 4.796087 2.593534 3.145641 2.529186 3.095162 7.296136 8.289601 8.982767 9.879603 9.055054 9.269936 1.775945 0.000000 7.649665 6.892874 9.268462 8.988889 8.332391 6.657344 5.262599 4.251799 9.340834 10.704812 2.806253 2.180045 1.110250 2.179929 2.815485 4.255555 5.281273 9.282599 9.702445 8.617804 8.618294 7.055059 5.173590 5.455008 4.462444 4.784189 2.583521 3.117820 8.420827 9.719029 10.147717 11.437160 10.868917 11.074837 3.095358 2.539398 0.000000 7.626782 7.198434 9.485419 8.965255 8.590458 6.654430 5.269292 4.249944 9.788179 10.866279 2.813593 2.179919 1.110360 2.180105 2.807462 4.253210 5.272766 9.082785 9.669145 9.055145 8.695357 6.828127 5.483971 5.170907 4.794537 4.433073 3.148337 2.578959 8.935470 10.307500 10.551229 11.574448 10.882074 11.369011 2.531736 3.095847 1.775808 0.000000 9.062667 7.800105 10.300206 10.219389 9.080005 7.809418 6.680663 5.285470 10.563351 11.580073 4.253583 2.815792 2.179961 1.110334 2.180227 2.809918 4.251280 10.350382 11.097511 9.204853 9.173146 7.970694 6.817512 7.052080 5.178635 5.474661 4.440086 4.786426 9.785503 10.783765 11.508255 12.464050 11.604861 11.815261 3.147219 2.585106 2.531784 3.095550 0.000000 9.036799 8.062214 10.486967 10.190766 9.307174 7.798908 6.679809 5.275956 10.953423 11.719627 4.253673 2.808103 2.180362 1.110392 2.179873 2.813738 4.250804 10.162811 11.061546 9.604868 9.234237 7.761201 7.051338 6.830027 5.457933 5.160731 4.788446 4.451757 10.225278 11.308941 11.858795 12.581020 11.606508 12.081035 2.583113 3.123723 3.095692 2.539385 1.775976 0.000000 10.213294 9.373949 11.798828 11.540453 10.779344 9.179392 7.810216 6.692239 11.883556 13.204511 5.281730 4.256678 2.810666 2.181032 1.110319 2.179698 2.804970 11.777315 12.271783 10.995974 10.997366 9.482703 7.760003 7.944779 6.836177 7.041513 5.169932 5.447589 10.967239 12.203556 12.710933 13.975025 13.322960 13.532218 4.790035 4.455784 2.586413 3.125578 2.538518 3.096137 0.000000 10.194674 9.595898 11.965345 11.518912 10.973697 9.173984 7.813745 6.687928 12.235226 13.329758 5.286050 4.254094 2.815117 2.180986 1.110400 2.179600 2.800737 11.616194 12.243585 11.334777 11.050193 9.310258 7.970971 7.753346 7.052396 6.802766 5.476988 5.161398 11.365371 12.673160 13.033225 14.082598 13.326715 13.767150 4.441126 4.789528 3.145777 2.582445 3.096361 2.534139 1.775829 0.000000 11.577661 10.575538 13.028678 12.758529 11.825030 10.359839 9.193850 7.818716 13.430665 14.266780 6.689209 5.279039 4.252021 2.807458 2.178237 1.109368 2.181979 12.743000 13.615546 12.053323 11.764028 10.342103 9.474077 9.309845 7.945936 7.741594 7.042525 6.816394 12.664546 13.738162 14.341358 15.139829 14.160547 14.587165 5.163999 5.451587 4.787131 4.447716 3.126163 2.580902 3.093467 2.534943 0.000000 11.598103 10.379815 12.881006 12.782482 11.650502 10.369210 9.194808 7.826984 13.115836 14.155254 6.689456 5.285627 4.252001 2.811679 2.178367 1.109294 2.182051 12.894739 13.645036 11.741241 11.720281 10.502465 9.300904 9.473144 7.759997 7.957072 6.809630 7.038288 12.312900 13.311279 14.053533 15.044944 14.162614 14.371402 5.471874 5.166484 4.441733 4.785039 2.581394 3.139273 2.531880 3.093493 1.774650 0.000000 12.817940 11.928321 14.378382 14.135757 13.306818 11.760025 10.408634 9.242637 14.471009 15.760762 7.860687 6.727099 5.317433 4.285468 2.843004 2.198117 1.106533 14.335371 14.878954 13.477098 13.480279 12.006967 10.378093 10.514479 9.351505 9.497925 7.788020 7.971134 13.558478 14.750879 15.312027 16.557376 15.847459 16.057378 7.076445 6.855063 5.204522 5.488922 4.477311 4.815848 2.618136 3.160757 3.108327 2.548720 0.000000 12.800392 12.100789 14.512430 14.114910 13.461444 11.752602 10.408827 9.236429 14.759609 15.862308 7.861515 6.722644 5.318483 4.283239 2.843899 2.198023 1.106555 14.199041 14.852807 13.752015 13.519074 11.866851 10.535675 10.367876 9.507969 9.317719 7.994886 7.775928 13.881549 15.140372 15.579240 16.644963 15.846204 16.252549 6.840237 7.074246 5.505271 5.196978 4.814213 4.469987 3.168851 2.614532 2.547469 3.108268 1.785552 0.000000 13.654095 12.664631 15.141915 14.905112 13.973169 12.499417 11.236446 9.942177 15.383840 16.446006 8.672823 7.363781 6.100458 4.782479 3.540751 2.205313 1.105728 14.988449 15.715311 14.140116 14.018454 12.603139 11.352697 11.347268 10.031947 10.019181 8.794569 8.786318 14.540073 15.651201 16.273689 17.298230 16.427073 16.731699 7.468534 7.467216 6.269815 6.264525 4.939325 4.941049 3.820963 3.818375 2.531259 2.530436 1.787440 1.787448 0.000000 C15H30O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,9,10,16,15,14,13,12,11,8,7,4,5,6,3,1,2/E:(2,3)(12,13)(16,17)/rA:47OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s3;s3;s8;s11;s12;s13;s14;s15;s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s11;s11;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9820955 0.0857897 0.0846368 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= 13203 NPrTT= 64708 LenC2= 9992 LenP2D= 31127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.23D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 213 213 213 213 214 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.595436786474 -738.735171018841 -0.139734232367 -739.026790463121 -0.291619444280 -739.028280668388 -0.001490205267 -739.034080318413 -0.005799650025 -739.034177480672 -0.000097162259 -739.034183066188 -0.000005585516 -739.034147816054 0.000035250134 -739.034147864980 -0.000000048926 -739.034148008283 -0.000000143303 -739.034148045497 -0.000000037214 -739.034148050370 -0.000000004873 -739.034148050536 -0.000000000166 -739.034148050572 -0.000000000037 -739.034148050585 -0.000000000012 -739.034148051 15 7.350615161803e+02 -4.113260657997e+03 1.442187530983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206471. IVT= 180496 IEndB= 180496 NGot= 939524096 MDV= 586480706 LenX= 586480706 LenY= 586427365 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= 26565 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359039673. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.45D+02 2.05D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.39D+01 4.60D-01. 141 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.22D-02 1.33D-02. 140 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.14D-06 1.29D-04. 52 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.05D-10 8.73D-07. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 8.79D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 618 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.444 -3.051 147.005 -1.146 1.635 141.667 263.407 -2.505 251.027 -2.257 -0.318 243.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2770S Fri Dec 1 09:22:18 2017 -18.76117 -18.76091 -9.98565 -9.94125 -9.94096 -9.91764 -9.89292 -9.88554 -9.88312 -9.88179 -9.88090 -9.88018 -9.88013 -9.88009 -9.88001 -9.87712 -9.87523 -0.96451 -0.90105 -0.75100 -0.72488 -0.71071 -0.68749 -0.65726 -0.62547 -0.61816 -0.61026 -0.59592 -0.56310 -0.53340 -0.51253 -0.50550 -0.50287 -0.48974 -0.44442 -0.42850 -0.42685 -0.41967 -0.40776 -0.40301 -0.39102 -0.37956 -0.37360 -0.37020 -0.36010 -0.35612 -0.34485 -0.34180 -0.33986 -0.33787 -0.32033 -0.31678 -0.31573 -0.31201 -0.29735 -0.29511 -0.29173 -0.29081 -0.27827 -0.27624 -0.27116 -0.26921 -0.26621 -0.26588 -0.26186 -0.25000 -0.21483 -0.20430 0.05764 0.06351 0.07460 0.08965 0.09367 0.09661 0.10181 0.11359 0.11450 0.11677 0.11821 0.12304 0.13067 0.13822 0.14106 0.14503 0.14942 0.15287 0.15677 0.15848 0.16284 0.16381 0.16632 0.17109 0.17580 0.17988 0.18290 0.18487 0.19032 0.19099 0.19546 0.19932 0.20216 0.20295 0.20501 0.21066 0.21213 0.22286 0.22454 0.23454 0.23696 0.24007 0.24527 0.24707 0.25426 0.26391 0.27048 0.27099 0.27305 0.28313 0.28336 0.30750 0.30885 0.31283 0.31366 0.31422 0.32243 0.32581 0.33487 0.33810 0.34488 0.35002 0.35279 0.36568 0.37598 0.38141 0.38704 0.39417 0.40070 0.40867 0.40968 0.41595 0.42590 0.43847 0.45549 0.46257 0.47940 0.48774 0.49311 0.49524 0.50749 0.51734 0.51956 0.52477 0.54734 0.55414 0.55843 0.58046 0.60684 0.60887 0.62267 0.73394 0.78612 0.80455 0.83785 0.84521 0.85204 0.86741 0.90012 0.90513 0.93202 0.93931 0.94826 0.95999 0.96441 0.97519 0.98195 0.98426 0.99771 1.01264 1.02460 1.02777 1.04116 1.04637 1.04894 1.08307 1.08578 1.08836 1.10168 1.11575 1.12434 1.13075 1.13534 1.13984 1.15798 1.15935 1.16390 1.17051 1.17394 1.18334 1.18959 1.19524 1.22391 1.24364 1.25465 1.27916 1.29087 1.30112 1.34260 1.38141 1.45954 1.49326 1.56056 1.75442 1.81705 22.45125 22.49057 22.52525 22.56665 22.58658 22.59801 22.62605 22.63180 22.64849 22.65533 22.67041 22.67838 22.69051 22.69753 22.69949 41.54874 41.56739 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.238878 -0.245151 0.284145 -0.372731 -0.366967 0.018383 -0.444942 -0.379938 -0.697199 -0.734263 -0.378183 -0.386768 -0.381232 -0.372755 -0.353176 -0.356759 -0.696804 0.183501 0.229119 0.228118 0.184496 0.181460 0.225382 0.211955 0.228611 0.181002 0.197684 0.190353 0.258982 0.202287 0.202465 0.219326 0.210627 0.219048 0.191642 0.196313 0.192769 0.191289 0.189877 0.188695 0.187891 0.187236 0.194340 0.194927 0.209767 0.209510 0.214549 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 O C C C C C C C C C C C C C C C -0.238878 -0.245151 0.284145 0.039889 0.045646 0.199843 -0.007605 0.029675 -0.033465 -0.085263 0.009854 0.001187 0.002825 0.005817 0.021951 0.032508 -0.062979 0.00000 5.95965233e-01 -3.35867022e-01 -5.73345125e-01 2.21444191e+02 -3.05124036e+00 1.47004662e+02 -1.14627861e+00 1.63493620e+00 1.41666811e+02 -13.9822 -2.7072 -0.0017 -0.0010 0.0013 6.1889 16.7960 26.0955 41.7270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9837 25.9385 39.9733 45.8945 69.8213 79.4486 91.2370 120.3084 121.3210 144.8913 152.2458 153.7394 168.1946 175.2604 205.3754 215.7288 229.6220 249.9134 258.9255 292.6309 300.1542 351.6633 370.3996 400.3371 403.7321 455.8765 463.7127 488.8509 507.7362 549.5792 633.3635 720.8152 724.5683 733.7257 754.9888 771.1854 791.0851 837.7069 876.6721 888.2104 896.4153 899.8454 917.6332 940.0452 941.1933 953.6020 960.3807 982.3851 996.0662 1006.6634 1016.8546 1019.9570 1037.9466 1048.6759 1063.4368 1071.8111 1080.4083 1083.2109 1093.5001 1123.1177 1155.9890 1181.3222 1187.8049 1197.3435 1204.0361 1212.9712 1222.8940 1247.3591 1252.1281 1269.1137 1276.9601 1280.0075 1282.0194 1288.3095 1296.0910 1297.7957 1303.2928 1313.1301 1315.9582 1336.2740 1347.4163 1352.8401 1355.9039 1358.2102 1360.5163 1374.6338 1382.0657 1389.8239 1395.9688 1447.1020 1452.9749 1453.4926 1460.9847 1461.2408 1465.0102 1465.2802 1468.1730 1471.0353 1474.4442 1477.0060 1479.4242 1480.8570 1486.3965 1486.6032 1489.1440 2864.6685 2917.3226 2928.2082 2949.5007 2950.2445 2951.7150 2954.8554 2960.4397 2965.0964 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