Gaussian 09 GINC-KIMIK2069 CBGUSER 000281991 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:14,23,16,17,18,21,19,9,15,5,12,6,20,11,7,22,10,8,13,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:47OO1O1CCCC3C3C3C3C3CCCC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s4;s6s7;s1;s8s10;s10;s12;s6;s7;s11;s13;s13;s13;s15;s19;s3s20s21;s20;s5;s5;s6;s9;s12;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8252.inp" -scrdir="/scratch/" chk=000281991.chk nprocshared=4 mem=3GB #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 000281991 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R48 R49 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 23 23 23 4 10 8 22 5 7 8 6 24 25 9 14 26 9 15 11 27 11 12 16 13 28 29 17 18 19 30 31 32 20 33 34 35 36 37 38 39 40 41 42 21 43 22 23 22 44 45 46 47 1.4827 1.3921 1.2021 1.2134 1.5415 1.5153 1.5594 1.5543 1.1055 1.102 1.5151 1.5249 1.1175 1.3496 1.4573 1.4772 1.0779 1.3589 1.4809 1.4763 1.5593 1.1124 1.1147 1.5481 1.5297 1.5206 1.0961 1.0979 1.0959 1.3381 1.1045 1.1014 1.1053 1.0963 1.0962 1.0943 1.0955 1.1045 1.0955 1.0932 1.3371 1.1011 1.5086 1.4986 1.4818 1.0991 1.0973 1.0984 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 7 4 4 4 6 6 24 5 5 5 9 9 14 4 4 9 2 2 4 6 6 7 1 1 11 8 8 10 10 10 10 13 13 28 12 12 12 17 17 18 6 6 6 30 30 31 7 7 20 11 11 11 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 13 13 21 15 15 22 19 19 22 3 3 20 20 20 20 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 10 5 7 8 7 8 8 6 24 25 24 25 25 9 14 26 14 26 26 9 15 15 4 11 11 7 27 27 11 12 12 10 16 16 13 28 29 28 29 29 17 18 19 18 19 19 30 31 32 31 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 23 23 22 44 44 20 21 21 45 46 47 46 47 47 108.6145 105.6612 108.6123 103.9429 105.6859 114.3755 117.842 105.1351 110.4333 111.0218 111.4133 111.8286 107.0708 103.5587 112.8301 109.5096 112.1567 109.1876 109.4224 109.7138 126.6711 123.3295 124.4888 130.4732 104.9819 113.2138 119.9404 126.8378 113.3528 111.8089 134.7439 109.0906 122.0005 128.8342 115.2618 109.2813 108.455 108.6174 108.8419 105.9855 107.0999 110.9123 109.9045 108.1429 108.0402 112.5335 111.3268 111.6949 111.4772 107.3374 107.5067 107.2628 131.6515 111.0776 117.2708 111.2269 110.0739 112.5717 106.8155 107.9685 107.9576 110.9697 112.504 111.3766 107.6444 106.7597 107.3111 111.7145 111.6834 112.2063 105.8882 107.1573 107.8538 131.1717 112.265 116.5482 127.8975 121.3372 110.7443 129.843 118.1744 111.9727 119.2644 125.5129 114.9041 113.024 111.5918 110.2554 107.3981 106.9418 107.3512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 10 10 10 4 4 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 4 4 4 24 24 24 25 25 25 5 5 14 14 26 26 5 5 5 9 9 9 26 26 26 4 4 15 15 4 4 9 9 2 2 4 4 1 1 12 12 1 1 1 11 11 11 8 8 8 10 10 10 10 10 10 28 28 28 29 29 29 12 12 12 18 18 18 19 19 19 12 12 12 17 17 17 19 19 19 12 12 17 17 18 18 7 7 33 33 13 13 43 43 15 15 23 23 15 15 15 22 22 22 19 19 44 44 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 4 4 4 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 9 9 9 9 15 15 15 15 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 22 5 7 8 11 12 6 24 25 6 24 25 6 24 25 9 15 9 15 9 15 2 11 2 11 2 11 9 14 26 9 14 26 9 14 26 7 27 7 27 7 27 30 31 32 30 31 32 30 31 32 6 27 6 27 20 33 20 33 10 16 10 16 8 16 8 16 13 28 29 13 28 29 34 35 36 34 35 36 17 18 19 17 18 19 17 18 19 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 21 43 22 23 22 23 22 44 22 44 3 21 3 21 45 46 47 45 46 47 3 20 3 20 -119.4288 127.573 1.3179 -1.2083 175.7912 -98.9301 140.78 22.1746 16.0954 -104.1945 137.2 147.3813 27.0914 -91.5141 101.8545 -84.1609 -11.1272 162.8573 -140.4083 33.5762 -178.5238 -1.0014 -63.8245 113.6979 61.2752 -121.2024 -15.1048 -136.6018 101.2625 104.5352 -16.9618 -139.0975 -135.6792 102.8238 -19.3119 9.0789 -169.9643 131.0269 -48.0163 -107.5154 73.4415 -59.1325 60.8423 -179.1748 -175.6248 -55.65 64.3329 63.0522 -176.973 -56.99 1.1889 -179.8471 -173.0372 5.9267 42.7423 -137.4032 -144.0387 35.8157 177.6679 -5.2174 0.3526 177.4673 0.5141 -176.3445 -175.5626 7.5788 89.213 -148.1673 -33.0595 -94.6665 27.9532 143.061 28.2602 -89.9273 149.5828 -155.2408 86.5717 -33.9182 -168.1399 74.0647 -51.0117 68.8867 -48.9087 -173.9851 -46.075 -163.8704 71.0532 -178.4515 60.875 -59.6589 -58.8614 -179.5349 59.9313 63.2014 -57.4721 -178.006 -49.9532 -168.3423 70.4138 -167.1115 74.4994 -46.7444 73.6283 -44.7608 -166.0047 76.2128 -102.2984 -167.2476 14.2412 -47.9275 133.5612 -1.9822 179.8445 178.1706 -0.0026 0.7221 -178.0303 179.1819 0.4296 -114.9572 71.1678 63.3744 -110.5006 2.2335 -118.9376 121.8583 -176.2251 62.6038 -56.6003 31.9592 -154.607 -149.2268 24.207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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= 17391 NPrTT= 88126 LenC2= 15816 LenP2D= 50439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.10D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00229 0.00284 0.00434 0.00502 0.00623 0.00778 0.00790 0.00845 0.01019 0.01099 0.01286 0.01344 0.01471 0.01536 0.01592 0.01801 0.01919 0.02062 0.02558 0.02925 0.03340 0.03352 0.03584 0.03796 0.04207 0.04532 0.04861 0.05184 0.05360 0.05385 0.05394 0.05440 0.05519 0.05545 0.05619 0.05628 0.05790 0.05909 0.06471 0.06853 0.07084 0.07131 0.07251 0.07450 0.07621 0.08131 0.09022 0.09355 0.09974 0.11998 0.12316 0.13357 0.13631 0.14919 0.15127 0.15699 0.15932 0.15965 0.15985 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16008 0.16014 0.16020 0.16056 0.16079 0.16314 0.16486 0.17300 0.19975 0.20774 0.21426 0.22890 0.23524 0.24428 0.24599 0.24833 0.24904 0.25019 0.25897 0.26268 0.26923 0.27131 0.27778 0.28207 0.29122 0.29627 0.29899 0.30353 0.31181 0.31429 0.31833 0.32184 0.32361 0.32549 0.32706 0.33001 0.33058 0.33113 0.33187 0.33255 0.33450 0.33541 0.33564 0.33767 0.33849 0.33928 0.33985 0.34042 0.34063 0.34114 0.34125 0.34149 0.34194 0.34209 0.34315 0.34443 0.34860 0.35979 0.36538 0.37736 0.39436 0.44169 0.50428 0.52952 0.57028 0.59059 0.80300 1.00740 RFO step: Lambda=-1.29095386D-07. 1 2 3 0.00099766 0.00000170 0.00000000 0.00000178 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 D130 D131 D132 D133 2.86918 2.65407 2.39216 2.40713 2.92605 2.90961 2.92951 2.94325 2.09157 2.08359 2.86686 2.91983 2.09996 2.59006 2.78699 2.76736 2.07264 2.61393 2.82784 2.83467 3.01437 2.08910 2.09056 2.94137 2.93593 2.88981 2.08914 2.08914 2.08952 2.59214 2.08080 2.08646 2.09272 2.08678 2.08895 2.09069 2.08897 2.07546 2.08924 2.09240 2.58889 2.08307 2.86224 2.87318 2.82704 2.07814 2.08450 2.09217 2.08916 1.87116 1.89121 1.93775 1.80519 1.80889 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1.87069 1.91836 1.88404 2.31676 1.97296 1.98721 2.19951 2.10924 1.97441 2.31587 2.01475 1.95234 2.07888 2.17516 2.01576 1.94778 1.94972 1.90718 1.89755 1.89864 1.86033 -2.13159 2.17638 -0.02097 0.01455 -3.12692 -1.63875 2.60984 0.53461 0.42046 -1.61414 2.59381 2.64843 0.61383 -1.46140 1.76846 -1.53215 -0.25811 2.72446 -2.45286 0.52972 -3.09222 0.02074 -1.04570 2.06725 1.05843 -2.11180 -0.41750 -2.56376 1.59777 1.59649 -0.54977 -2.67143 -2.56024 1.57669 -0.54497 0.27438 -2.85657 2.41467 -0.71627 -1.74705 1.40519 -1.05917 1.03070 3.13171 -3.07823 -0.98836 1.11264 1.07535 -3.11797 -1.01697 -0.01302 3.11776 -3.00442 0.12636 0.59815 -2.44852 -2.72342 0.51310 3.09795 -0.08303 -0.01317 3.08905 -0.00071 -3.09977 3.14072 0.04167 1.52660 -2.63011 -0.58317 -1.61484 0.51164 2.55857 0.60720 -1.44923 2.73092 -2.58277 1.64399 -0.45904 -2.78546 1.45189 -0.75101 1.34699 -0.69885 -2.90175 -0.67824 -2.72408 1.35620 -3.09120 1.08939 -1.00983 -1.01812 -3.12071 1.06325 1.14476 -0.95783 -3.05705 -1.08602 3.11567 1.04820 -3.11376 1.08793 -0.97954 1.06947 -1.01203 -3.07950 1.24857 -1.76290 -3.01880 0.25291 -0.91885 2.35287 0.19840 -2.93514 -3.04021 0.10943 0.15471 -2.96204 -3.11782 0.04862 -2.32277 0.98578 0.81131 -2.16333 0.00619 -2.12226 2.10675 -3.12832 1.02641 -1.02776 0.55495 -2.76401 -2.61082 0.35341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.007878 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.150700e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 23 23 23 4 10 8 22 5 7 8 6 24 25 9 14 26 9 15 11 27 11 12 16 13 28 29 17 18 19 30 31 32 20 33 34 35 36 37 38 39 40 41 42 21 43 22 23 22 44 45 46 47 1.5183 1.4045 1.2659 1.2738 1.5484 1.5397 1.5502 1.5575 1.1068 1.1026 1.5171 1.5451 1.1112 1.3706 1.4748 1.4644 1.0968 1.3832 1.4964 1.5 1.5951 1.1055 1.1063 1.5565 1.5536 1.5292 1.1055 1.1055 1.1057 1.3717 1.1011 1.1041 1.1074 1.1043 1.1054 1.1063 1.1054 1.0983 1.1056 1.1072 1.37 1.1023 1.5146 1.5204 1.496 1.0997 1.1031 1.1071 1.1055 -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 = -0.0001|-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 4 1 1 1 5 5 7 4 4 4 6 6 24 5 5 5 9 9 14 4 4 9 2 2 4 6 6 7 1 1 11 8 8 10 10 10 10 13 13 28 12 12 12 17 17 18 6 6 6 30 30 31 7 7 20 11 11 11 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 13 13 21 15 15 22 19 19 22 3 3 20 20 20 20 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 10 5 7 8 7 8 8 6 24 25 24 25 25 9 14 26 14 26 26 9 15 15 4 11 11 7 27 27 11 12 12 10 16 16 13 28 29 28 29 29 17 18 19 18 19 19 30 31 32 31 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 23 23 22 44 44 20 21 21 45 46 47 46 47 47 107.2095 108.3582 111.0251 103.4296 103.6418 113.6573 116.6707 106.0 107.4085 111.2596 109.145 114.0583 108.7435 101.4264 113.6582 109.7319 114.1501 109.2527 108.4127 108.6616 127.639 123.0498 123.8778 128.7307 107.3672 113.9603 122.3393 123.6974 114.2656 113.7035 132.0309 107.7123 123.0993 129.1429 116.3171 109.8013 107.4911 107.1517 107.7752 108.0323 106.4743 110.5268 109.2416 108.1427 108.1502 114.0003 110.6846 110.7505 111.3529 107.9902 107.7858 108.1465 132.5755 112.1955 115.0343 109.879 110.1386 112.5417 107.1636 109.0042 107.9486 110.5175 111.6047 110.6532 108.2068 107.7386 107.9858 112.2203 110.047 109.4184 107.1899 109.9103 107.9462 132.7285 113.0536 113.8595 126.0318 120.8465 113.1203 132.7099 115.4426 111.8349 119.1177 124.6344 115.4828 111.599 111.7101 109.2692 108.7238 108.7879 106.5878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 10 10 10 4 4 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 4 4 4 24 24 24 25 25 25 5 5 14 14 26 26 5 5 5 9 9 9 26 26 26 4 4 15 15 4 4 9 9 2 2 4 4 1 1 12 12 1 1 1 11 11 11 8 8 8 10 10 10 10 10 10 28 28 28 29 29 29 12 12 12 18 18 18 19 19 19 12 12 12 17 17 17 19 19 19 12 12 17 17 18 18 7 7 33 33 13 13 43 43 15 15 23 23 15 15 15 22 22 22 19 19 44 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 4 4 4 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 9 9 9 9 15 15 15 15 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 5 7 8 11 12 6 24 25 6 24 25 6 24 25 9 15 9 15 9 15 2 11 2 11 2 11 9 14 26 9 14 26 9 14 26 7 27 7 27 7 27 30 31 32 30 31 32 30 31 32 6 27 6 27 20 33 20 33 10 16 10 16 8 16 8 16 13 28 29 13 28 29 34 35 36 34 35 36 17 18 19 17 18 19 17 18 19 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 21 43 22 23 22 23 22 44 22 44 3 21 3 21 45 46 47 45 46 47 3 20 3 -122.1197 124.6907 -1.1954 0.8197 -179.1644 -93.9407 149.4785 30.5748 24.063 -92.5178 148.5785 151.6954 35.1145 -83.7891 101.3592 -87.7529 -14.7767 156.1112 -140.5083 30.3797 -177.1557 1.1914 -59.8895 118.4576 60.6546 -120.9983 -23.8893 -146.8625 91.5709 91.5153 -31.4579 -153.0246 -146.6484 90.3783 -31.1883 15.6946 -163.6912 138.3296 -41.0563 -100.1189 80.4952 -60.6932 59.048 179.4272 -176.3808 -56.6396 63.7396 61.6052 -178.6535 -58.2743 -0.7374 178.639 -172.1329 7.2435 34.2108 -140.3444 -156.1009 29.3439 177.4753 -4.7741 -0.7656 176.985 -0.0245 -177.5948 179.9559 2.3856 87.4729 -150.673 -33.388 -92.5076 29.3465 146.6315 34.5562 -83.2724 156.2241 -148.2069 93.9645 -26.5391 -159.6017 83.1754 -43.0318 77.1569 -40.0661 -166.2733 -38.8923 -156.1153 77.6775 -177.1221 62.4122 -57.866 -58.3264 -178.792 60.9298 65.581 -54.8847 -175.1628 -62.2387 178.4928 60.0415 -178.4282 62.3034 -56.148 61.2589 -58.0095 -176.4609 71.543 -101.0021 -172.9565 14.4984 -52.6478 134.807 11.4104 -168.1406 -174.154 6.295 8.8529 -169.7222 -178.6478 2.777 -133.098 56.4553 46.4829 -123.9638 0.384 -121.5701 120.7386 -179.2213 58.8246 -58.8667 31.8026 -158.3469 -149.5835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:14,23,16,17,18,21,19,9,15,5,12,6,20,11,7,22,10,8,13,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:47OO1O1CCCC3C3C3C3C3CCCC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s4;s6s7;s1;s8s10;s10;s12;s6;s7;s11;s13;s13;s13;s15;s19;s3s20s21;s20;s5;s5;s6;s9;s12;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.556631 0.000000 3.735841 4.257396 0.000000 1.482740 2.449425 4.017438 0.000000 2.410160 3.162104 5.547979 1.541531 0.000000 3.235098 4.274094 6.243638 2.458332 1.554314 0.000000 2.434891 3.192201 4.084828 1.515264 2.436265 2.393515 0.000000 2.396751 1.202126 3.599202 1.559375 2.606177 3.817275 2.633392 0.000000 3.208440 4.106974 5.399025 2.344579 2.411568 1.515113 1.349589 3.674073 0.000000 1.392075 3.483166 3.196606 2.335401 3.370242 4.488145 3.453180 2.311230 4.449618 0.000000 2.298703 2.435706 3.079137 2.409331 3.501706 4.794567 3.581837 1.477233 4.702440 1.358861 0.000000 2.379647 4.933550 3.770144 3.681480 4.532835 5.536130 4.671904 3.781958 5.564431 1.480904 2.621586 0.000000 3.271595 5.825210 3.319528 4.566563 5.654802 6.429645 5.171208 4.703822 6.144326 2.568162 3.573460 1.559314 0.000000 4.681600 4.923126 7.529097 3.704505 2.565235 1.524892 3.564887 4.792615 2.522607 5.843375 5.952480 6.954279 7.920567 0.000000 3.343607 3.587756 3.424453 2.656591 3.838978 3.786355 1.457337 3.205976 2.471144 4.034671 4.007260 5.184855 5.317043 4.808667 0.000000 3.732941 3.060108 3.361014 3.833397 4.855625 6.209598 4.918281 2.583262 6.094333 2.557747 1.476342 3.331716 4.086026 7.273107 5.104209 0.000000 4.444164 7.263519 4.790291 5.860755 6.751572 7.457907 6.484419 6.116210 7.309088 3.855630 4.946693 2.499545 1.548113 8.954831 6.718052 5.369030 0.000000 4.217499 5.909047 2.813384 5.243691 6.505432 7.404999 5.825691 4.955132 6.981396 3.205856 3.698521 2.544450 1.529697 8.844669 5.687132 3.683465 2.492279 0.000000 3.059304 5.856022 3.093585 4.256060 5.414448 5.848843 4.423708 4.746200 5.311605 2.960918 4.009908 2.521548 1.520606 7.364482 4.418163 4.837266 2.483331 2.536735 0.000000 3.620183 4.064684 2.353289 3.356308 4.770494 4.927219 2.550779 3.576290 3.692324 3.948121 3.942974 4.895283 4.689108 6.071400 1.338126 4.809156 6.113254 4.811313 3.782530 0.000000 3.018050 5.295474 2.399300 3.813919 5.136843 5.420125 3.603621 4.314793 4.582714 3.160582 3.915885 3.324796 2.603282 6.876147 3.276355 4.822114 3.790226 3.166400 1.337102 2.520779 0.000000 3.161556 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0.89706 0.15762 0.17201 0.03620 1.17452 0.81356 0.78921 0.42188 0.87309 0.72915 0.90771 0.08731 0.11749 0.05921 1.17417 0.81426 0.72525 0.73284 0.94355 0.88370 0.91715 0.27110 0.16251 0.21610 0.51081 0.23636 0.51215 0.25011 0.51079 0.25705 0.52259 0.21525 0.50748 0.26215 0.50573 0.26644 0.51469 0.26104 0.51211 0.25651 0.51542 0.26968 0.51278 0.26538 0.50803 0.23820 0.50588 0.23113 0.51319 0.27636 0.51431 0.25122 0.51681 0.26552 0.51535 0.25998 0.50490 0.20657 0.51349 0.26821 0.51702 0.28400 0.51602 0.27646 0.51331 0.26658 0.51296 0.24980 0.51175 0.25896 0.50574 0.23327 1.0542 -0.4237 4.4114 4.5553 -129.7978 -125.8082 -143.8059 6.5079 -3.9527 2.2361 3.3395 7.3291 -10.6686 6.5079 -3.9527 2.2361 -30.9988 -38.2673 63.7713 -7.1873 -1.2175 48.7578 8.8153 -12.2196 7.0657 -12.7824 -4856.8910 -2078.4264 -1671.3402 9.4990 62.1970 -15.8260 -70.8278 60.1311 -93.2474 -1132.0988 -1115.4978 -615.5269 -33.7146 28.3407 13.2212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:14,23,16,17,18,21,19,9,15,5,12,6,20,11,7,22,10,8,13,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:47OO1O1CCCC3C3C3C3C3CCCC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s4;s6s7;s1;s8s10;s10;s12;s6;s7;s11;s13;s13;s13;s15;s19;s3s20s21;s20;s5;s5;s6;s9;s12;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631795 0.000000 4.097554 4.361666 0.000000 1.518303 2.488664 4.266319 0.000000 2.486700 3.146216 5.809241 1.548400 0.000000 3.262831 4.327915 6.505476 2.480486 1.557499 0.000000 2.520589 3.203896 4.287224 1.539700 2.427508 2.422582 0.000000 2.408685 1.265879 3.761042 1.550231 2.593672 3.841870 2.629956 0.000000 3.284077 4.119330 5.631796 2.366376 2.379819 1.517079 1.370601 3.678651 0.000000 1.404476 3.532565 3.506203 2.353640 3.452523 4.528261 3.498802 2.300090 4.505147 0.000000 2.341509 2.463060 3.275056 2.429617 3.557988 4.843770 3.605751 1.464424 4.740003 1.383231 0.000000 2.429327 4.985980 4.015140 3.739409 4.704021 5.646435 4.749465 3.780921 5.676617 1.496428 2.631417 0.000000 3.346489 5.878663 3.523159 4.623334 5.814573 6.525592 5.229846 4.712075 6.241391 2.626832 3.608839 1.595133 0.000000 4.748950 5.113846 7.861658 3.811633 2.597021 1.545107 3.676430 4.939359 2.570393 5.940243 6.091852 7.098639 8.051225 0.000000 3.486159 3.572491 3.578723 2.705399 3.835706 3.825587 1.474810 3.213597 2.501680 4.124186 4.046332 5.286208 5.400487 4.928852 0.000000 3.797642 3.088743 3.453004 3.876060 4.928233 6.282112 4.953475 2.606506 6.145639 2.604431 1.500045 3.332790 4.114535 7.446261 5.139046 0.000000 4.437833 7.317752 4.996502 5.867673 6.872487 7.477455 6.483350 6.112364 7.333123 3.881995 4.992630 2.524946 1.556506 8.990346 6.754977 5.449936 0.000000 4.399484 6.064614 3.064746 5.411031 6.737923 7.596534 6.001830 5.079400 7.185111 3.363181 3.831416 2.587698 1.553628 9.092803 5.894758 3.779073 2.518426 0.000000 3.087220 5.793309 3.199361 4.223991 5.489402 5.880506 4.391630 4.646312 5.340416 2.946859 3.946441 2.547690 1.529219 7.422927 4.404995 4.771031 2.498831 2.585532 0.000000 3.824973 3.937053 2.407142 3.412678 4.805057 5.024863 2.606527 3.513193 3.792966 4.060393 3.929402 5.026293 4.825644 6.230327 1.371699 4.748767 6.238772 5.032917 3.861170 0.000000 3.036165 5.136102 2.454923 3.715777 5.116169 5.393062 3.502194 4.137297 4.554928 3.123205 3.791367 3.350858 2.656761 6.886850 3.192301 4.697277 3.849664 3.293404 1.369980 2.545956 0.000000 3.362925 4.217394 1.273801 3.520908 5.053600 5.521815 3.271459 3.473069 4.553405 3.207653 3.287677 3.855760 3.426693 6.909394 2.572921 3.976591 4.867062 3.529507 2.625863 1.514633 1.496002 0.000000 5.330173 4.855409 2.917483 4.837938 6.175290 6.337723 3.946500 4.718023 5.000236 5.434681 5.126295 6.330742 5.942598 7.398054 2.516333 5.650102 7.338488 5.856279 4.993629 1.520420 3.671584 2.532647 0.000000 3.372375 2.718187 6.177574 2.155931 1.106811 2.186675 2.919355 2.633665 2.884390 4.090738 3.827716 5.448221 6.600517 2.650624 4.150934 5.010486 7.749693 7.357297 6.340659 5.144451 5.861775 5.547637 6.371222 0.000000 2.543637 3.747143 6.275977 2.202573 1.102590 2.245366 3.355741 3.059836 3.324266 3.371084 3.658237 4.410424 5.704959 3.152235 4.762393 4.971916 6.596455 6.710362 5.604189 5.599830 5.497269 5.598825 7.028798 1.795834 0.000000 3.262512 5.166616 6.842919 2.993656 2.197581 1.111250 3.014161 4.474599 2.155963 4.618641 5.224297 5.492170 6.328692 2.169539 4.398630 6.706967 7.079821 7.563884 5.669677 5.494081 5.379505 5.800735 6.877039 3.067064 2.445541 0.000000 4.276696 4.983338 6.223185 3.425177 3.424073 2.298840 2.179348 4.659262 1.096796 5.500043 5.737890 6.615035 7.023353 2.891619 2.805393 7.109097 8.078287 7.958247 5.961428 4.118954 5.068725 5.085568 5.108527 3.817824 4.354156 2.782123 0.000000 3.316600 5.281089 4.468433 4.463342 5.342082 6.454718 5.616553 4.190833 6.577963 2.140622 2.845682 1.105504 2.192411 7.836597 6.131475 3.077654 2.867827 2.638396 3.470545 5.800758 4.280649 4.584123 7.016831 5.957062 4.943767 6.356047 7.560087 0.000000 2.496029 5.571446 4.960100 3.954975 4.634579 5.433324 4.967384 4.332064 5.665368 2.111460 3.401459 1.106275 2.201302 6.857246 5.715156 4.274091 2.554816 3.488330 2.912595 5.650559 3.840254 4.601104 7.042245 5.501683 4.168951 5.081090 6.591825 1.789732 0.000000 5.102135 5.555185 8.527199 4.313313 2.866548 2.194601 4.503520 5.359301 3.518286 6.225640 6.407620 7.303525 8.404114 1.105527 5.847953 7.722615 9.247395 9.488581 7.931845 7.094963 7.550157 7.632628 8.327793 2.873906 3.053621 2.524439 3.949333 7.953391 6.961468 0.000000 5.151577 4.713282 7.844645 3.954175 2.854756 2.195438 3.758706 4.814006 2.819892 6.211841 6.119232 7.504576 8.462340 1.105527 4.842973 7.364504 9.534452 9.357708 7.853212 6.154419 7.186899 6.978217 7.185259 2.490642 3.583017 3.097398 3.084188 8.184149 7.407477 1.788669 0.000000 5.449368 6.044640 8.462353 4.610010 3.557063 2.203210 4.185218 5.844188 2.883050 6.731396 6.982310 7.820539 8.646145 1.105727 5.307078 8.376354 9.520196 9.749765 7.870876 6.646161 7.294846 7.416869 7.741545 3.715388 4.105860 2.512838 2.806025 8.636055 7.523758 1.786510 1.790603 0.000000 4.483557 4.098880 4.443499 3.529141 4.391160 4.137062 2.148127 4.015987 2.697718 5.185635 5.014319 6.380524 6.485234 4.959441 1.101111 6.046031 7.822414 6.943578 5.431202 2.090999 4.172445 3.517419 2.638227 4.543057 5.416097 4.811546 2.620167 7.218461 6.780782 5.975002 4.728277 5.197366 0.000000 4.445086 2.818371 4.280498 4.218927 5.048210 6.485451 5.331725 2.764350 6.442647 3.417255 2.143718 4.288184 5.195825 7.473720 5.566765 1.104108 6.506725 4.868897 5.807184 5.318353 5.635071 4.791508 6.131041 4.893091 5.107622 7.033875 7.409287 3.979386 5.133372 7.693426 7.262607 8.464392 6.356550 0.000000 4.299256 3.435099 2.720143 4.333936 5.577106 6.803051 5.128368 3.078162 6.426027 3.158065 2.149505 3.798916 4.167906 8.003564 4.992325 1.107419 5.581831 3.521286 4.694897 4.341102 4.466636 3.526998 5.007133 5.662236 5.775542 7.261181 7.293877 3.639565 4.844488 8.402261 7.871525 8.871215 5.860062 1.779628 0.000000 4.188952 4.103562 4.029859 4.585168 5.551708 6.927631 5.761378 3.500063 6.911993 2.837969 2.177059 3.073305 3.887217 8.133283 6.027756 1.104275 5.013081 3.463081 4.866914 5.588874 5.089397 4.607578 6.521327 5.733310 5.399099 7.218611 7.907688 2.474470 3.997621 8.314687 8.149639 9.069329 6.993478 1.797926 1.788715 0.000000 5.285350 8.073614 5.207927 6.660158 7.755807 8.265887 7.099266 6.899522 7.973961 4.766417 5.802820 3.509596 2.202452 9.797394 7.186694 6.176901 1.105426 2.745950 2.792398 6.529820 4.075609 5.131963 7.471218 8.637215 7.564831 7.864779 8.627633 3.839357 3.626747 10.126086 10.333900 10.263345 8.215990 7.264713 6.139430 5.767822 0.000000 4.300886 7.550183 5.626019 5.798092 6.626101 7.076523 6.379793 6.298626 7.047022 4.060767 5.334089 2.789027 2.216940 8.557308 6.817867 6.024059 1.106345 3.502189 2.721171 6.495128 4.064506 5.265912 7.703284 7.589997 6.283976 6.535834 7.760609 3.322079 2.373132 8.765214 9.207915 9.016319 7.857739 7.037067 6.274850 5.651742 1.791703 0.000000 4.971761 7.647311 5.582269 6.392567 7.315088 8.073676 7.197921 6.474063 8.064908 4.215838 5.219863 2.735075 2.204190 9.549335 7.542916 5.465075 1.105433 2.769733 3.470859 7.028810 4.773840 5.623302 8.127080 8.134650 6.915965 7.693010 8.885089 2.646636 2.764127 9.708964 10.077844 10.155523 8.631962 6.471163 5.688415 4.824545 1.785653 1.789205 0.000000 4.235164 5.270549 2.168637 4.970968 6.381702 7.303497 5.518352 4.418416 6.795308 3.144654 3.243875 2.871007 2.215977 8.751858 5.277237 3.044317 3.499780 1.098287 2.886602 4.339991 3.137719 2.898834 5.069231 6.874957 6.484351 7.429674 7.565675 2.939301 3.917974 9.205770 8.894595 9.446241 6.288069 4.105230 2.571377 2.969557 3.776103 4.384704 3.781845 0.000000 5.222958 6.922330 3.344246 6.223587 7.603682 8.334341 6.612827 5.969669 7.789645 4.333459 4.816836 3.552739 2.194003 9.851719 6.327013 4.755688 2.771587 1.105576 2.831781 5.328251 3.499411 3.827471 5.957640 8.253282 7.639851 8.267318 8.462656 3.685804 4.335877 10.312710 10.128966 10.433935 7.323891 5.831240 4.332480 4.490257 2.537710 3.786420 3.145573 1.773766 0.000000 4.971000 6.510807 3.963845 6.017877 7.233708 8.222951 6.802318 5.558379 7.965287 3.781482 4.171604 2.814215 2.187145 9.688339 6.812948 3.852115 2.710777 1.107248 3.524895 6.007206 4.341098 4.531550 6.837015 7.811714 7.069429 8.174157 8.807643 2.422214 3.659780 9.983163 9.956898 10.409953 7.874557 4.875793 3.731742 3.233481 3.026142 3.747515 2.496753 1.805685 1.789601 0.000000 3.576969 6.650061 4.232177 4.798696 5.891396 6.061899 4.850735 5.472339 5.578714 3.719675 4.867127 3.172207 2.207671 7.586965 4.965341 5.787180 2.508630 3.434360 1.102316 4.576535 2.076931 3.528821 5.700227 6.843898 5.946874 5.664783 6.101761 4.127155 3.173472 8.073326 8.142637 7.916958 5.923071 6.809410 5.778137 5.830226 2.663358 2.351267 3.592349 3.913096 3.517822 4.274102 0.000000 3.464374 5.640474 3.301102 3.993719 5.255679 5.208013 3.397992 4.703722 4.221489 3.921023 4.624879 4.218349 3.569016 6.647180 3.020498 5.660345 4.543456 4.333849 2.093004 2.613322 1.099706 2.161286 3.661479 6.044299 5.732663 5.129902 4.527973 5.225682 4.507578 7.392814 6.998024 6.895553 3.839797 6.534865 5.449778 6.116497 4.685252 4.554622 5.552702 4.224345 4.425369 5.384451 2.288865 0.000000 5.894287 5.081176 3.961367 5.173300 6.337464 6.338582 4.086078 5.136028 4.929842 6.162682 5.795067 7.182704 6.910824 7.211122 2.634195 6.385892 8.305218 6.910985 5.903427 2.182467 4.547362 3.493685 1.103069 6.422269 7.292324 6.970589 4.854949 7.896667 7.831192 8.202680 6.893867 7.471145 2.282088 6.736517 5.809908 7.331285 8.472573 8.594270 9.110130 6.114954 7.046784 7.882241 6.538702 4.370512 0.000000 5.865548 5.861982 3.178292 5.596817 6.970003 7.035810 4.667306 5.591749 5.662684 5.959557 5.827157 6.648568 6.001840 8.158444 3.263045 6.326241 7.274982 5.878033 4.945338 2.186950 3.666653 2.808753 1.107129 7.278878 7.775840 7.449649 5.684516 7.367166 7.338582 9.101514 8.037989 8.418862 3.400125 6.923377 5.619477 7.092125 7.246478 7.655967 8.126843 5.206107 5.776598 6.912841 5.544262 3.535910 1.796259 0.000000 5.672630 4.707960 2.656282 5.169744 6.549094 6.936135 4.543927 4.708637 5.709314 5.521745 4.992040 6.411070 6.053170 7.988260 3.230029 5.225705 7.506708 5.705364 5.345348 2.154829 4.137095 2.770675 1.105535 6.638469 7.353903 7.536408 5.942703 6.944591 7.247407 8.860272 7.696936 8.442077 3.432191 5.633203 4.444984 6.105531 7.646859 8.003207 8.187331 4.791420 5.828390 6.595910 6.188081 4.381183 1.795682 1.773920 0.000000 0.3825985 0.2193794 0.1960120 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= 273 273 273 273 273 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 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= 17391 NPrTT= 88126 LenC2= 15731 LenP2D= 50012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.42D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 270 270 270 270 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1000.27531765625 -1000.44758581258 -0.172268156328 -1000.52429897855 -0.076713165970 -997.709055286861 2.815243691691 -1000.10002884080 -2.390973553944 -1000.61299977227 -0.512970931464 -1000.66483188379 -0.051832111523 -1000.77413059917 -0.109298715375 -1000.78903233090 -0.014901731731 -1000.79016848288 -0.001136151981 -1000.79030626207 -0.000137779193 -1000.79032995454 -0.000023692467 -1000.79020034594 0.000129608599 -1000.79020515386 -0.000004807916 -1000.79020135592 0.000003797937 -1000.79020607678 -0.000004720859 -1000.79020622192 -0.000000145145 -1000.79020623496 -0.000000013032 -1000.79020623557 -0.000000000608 -1000.79020623580 -0.000000000233 -1000.79020623581 -0.000000000011 -1000.79020623583 -0.000000000020 -1000.79020624 22 9.971199203375e+02 -6.495989998860e+03 2.416213167145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.14741278e-01 -1.66715660e-01 1.73556012e+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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005999475 -0.003314533 0.013609826 -0.053035504 -0.000586524 -0.072379454 0.035341210 0.019135023 -0.066092205 0.000116185 0.006016080 -0.000146236 -0.005106016 0.001069985 -0.000213588 0.004035359 0.000141796 0.005629920 0.001807665 0.002753989 -0.008261568 0.053852617 0.000086018 0.075696638 -0.008196012 0.015978371 0.006964996 -0.005580242 0.003053654 0.013325181 -0.009224382 0.001561409 -0.015386458 0.005689330 0.015994309 0.001489525 0.005949834 0.002512058 0.006399977 -0.007631183 0.001197084 0.002005058 -0.024334144 -0.001787696 0.006350835 0.005967845 0.002443887 -0.011577872 0.001340115 -0.000794173 0.000018670 -0.003665095 -0.000367538 -0.018430791 0.020078247 0.014464781 0.017108090 0.015482280 -0.009133429 -0.008313856 -0.012739178 -0.022392126 -0.004055166 -0.038676797 -0.020079932 0.055039660 -0.000071567 -0.007635246 -0.011736453 -0.001731365 -0.003638221 -0.000957272 0.002077689 0.000144286 -0.001022395 -0.002588701 -0.000198705 -0.003137601 -0.003769268 -0.012321749 0.001732511 0.000936119 -0.004022733 0.000382180 -0.000723212 -0.003313223 -0.004374324 -0.001288603 0.006093192 0.002166717 0.000354446 -0.000910260 -0.005402545 -0.003536497 -0.003972744 0.004591452 0.004420173 -0.002459165 0.000630332 -0.002505968 0.000196537 -0.000591306 0.000915748 -0.000213846 -0.001638362 0.004925286 0.003465042 0.000922502 0.003905331 -0.005211217 0.000116449 -0.004627215 0.000567529 0.007029143 0.001580235 0.005759227 -0.003343409 0.005277741 -0.000137281 0.005129735 0.003675239 -0.004779966 0.001494942 0.006243571 0.008559069 0.002910212 -0.001881873 -0.001909481 0.000670869 -0.001439204 0.002070712 0.002556669 -0.005081535 -0.000772406 0.001009964 0.004840966 -0.003512331 0.002504416 0.002620853 0.000200488 -0.000425609 0.075696638 0.015443891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.81529381254 -1000.81531061178 -0.000016799234 -1000.81530544527 0.000005166506 -1000.81531132964 -0.000005884371 -1000.81531150776 -0.000000178111 -1000.81531152127 -0.000000013511 -1000.81531152271 -0.000000001447 -1000.81531152311 -0.000000000395 -1000.81531152312 -0.000000000011 -1000.81531152318 -0.000000000060 -1000.81531152 10 9.957984406947e+02 -6.434402417538e+03 2.386209883456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799369 -18.751000 -18.737064 -9.988827 -9.974691 -9.970068 -9.969133 -9.937774 -9.925880 -9.924754 -9.920037 -9.919300 -9.916543 -9.915250 -9.913261 -9.912607 -9.907229 -9.903461 -9.894132 -9.891511 -9.891051 -9.885448 -9.876356 -0.983546 -0.942645 -0.927462 -0.791529 -0.767197 -0.739601 -0.729051 -0.699224 -0.694137 -0.676914 -0.651161 -0.627202 -0.619176 -0.617085 -0.603656 -0.588762 -0.552338 -0.526867 -0.513230 -0.500405 -0.495534 -0.477139 -0.460014 -0.440526 -0.426917 -0.417918 -0.414820 -0.408146 -0.398214 -0.394402 -0.387311 -0.380920 -0.376219 -0.368772 -0.365397 -0.362075 -0.357498 -0.349568 -0.346129 -0.344325 -0.338974 -0.337491 -0.334001 -0.330938 -0.323421 -0.322254 -0.318767 -0.314175 -0.309718 -0.305958 -0.302417 -0.300176 -0.295425 -0.287607 -0.279107 -0.263353 -0.237516 -0.208282 -0.196387 -0.194079 -0.188104 -0.106688 -0.078133 -0.059776 -0.012477 0.021072 0.027670 0.072440 0.075765 0.086445 0.089727 0.096659 0.100577 0.106253 0.114312 0.115257 0.118730 0.121765 0.128066 0.130385 0.133668 0.137347 0.140977 0.146833 0.149310 0.150944 0.152178 0.160984 0.162914 0.169431 0.170877 0.175903 0.179285 0.181568 0.186643 0.187648 0.190303 0.195055 0.206373 0.213263 0.215298 0.219191 0.219969 0.222222 0.228345 0.236135 0.241496 0.247972 0.249187 0.259223 0.259444 0.265909 0.270912 0.273501 0.279657 0.289590 0.295474 0.298029 0.305408 0.309390 0.313803 0.318192 0.323389 0.330314 0.342768 0.345196 0.346261 0.351062 0.356858 0.358992 0.363802 0.365003 0.375141 0.384593 0.391832 0.393720 0.399565 0.409649 0.415344 0.423616 0.431875 0.439038 0.440502 0.448804 0.456779 0.463917 0.470564 0.477904 0.483356 0.484352 0.497417 0.513040 0.516752 0.521414 0.522832 0.529345 0.543843 0.551020 0.565756 0.572174 0.574751 0.576760 0.593619 0.603994 0.613898 0.622320 0.647879 0.659284 0.666688 0.680344 0.698607 0.710620 0.725668 0.762294 0.768776 0.777182 0.799703 0.819215 0.833182 0.854897 0.862430 0.870683 0.880698 0.907303 0.915790 0.925270 0.938482 0.944319 0.961566 0.969240 0.977733 0.984797 0.996476 1.000997 1.009307 1.020479 1.032095 1.046884 1.053963 1.059622 1.070688 1.081939 1.093462 1.097368 1.104034 1.113660 1.120701 1.123810 1.135785 1.141930 1.156364 1.165031 1.172440 1.180036 1.202786 1.229202 1.243353 1.252054 1.276941 1.293395 1.300438 1.306960 1.322113 1.364088 1.376239 1.385178 1.417897 1.493893 1.518790 1.740638 1.769360 1.849731 22.334830 22.456544 22.485386 22.525029 22.551642 22.562920 22.578027 22.599759 22.612552 22.640995 22.641072 22.644516 22.662242 22.675716 22.688427 22.693186 22.726411 22.744310 22.762059 22.778241 41.573712 41.580724 41.596343 29.115325 29.116413 29.117186 15.955217 15.954446 15.956499 15.953703 15.960591 15.955249 15.954116 15.954453 15.955506 15.958412 15.954316 15.953698 15.954078 15.952530 15.955773 15.956036 15.957045 15.955812 15.955869 15.955661 2.402139 2.617497 2.662852 1.453519 1.428797 1.534411 1.737797 1.592628 1.518422 1.524599 1.491548 1.444778 1.358402 1.460766 1.559895 1.571354 1.511307 1.510160 1.373308 1.486884 1.568645 1.358270 1.257542 1.284635 1.123711 1.135917 1.400917 1.253844 1.179101 1.294459 1.380336 1.258798 1.406519 1.173310 1.176396 1.156118 1.409918 1.268674 1.445793 1.265831 1.309923 1.288139 1.448410 1.294634 1.351906 1.722789 1.594010 1.476971 1.469037 1.656601 1.335940 1.397189 1.532550 1.368078 1.542748 1.307706 1.416437 1.575027 2.179581 1.930480 2.203328 1.723614 1.904662 1.591910 1.622675 1.795322 1.784514 1.267762 1.651269 1.267740 1.199177 1.233307 1.236748 1.281785 1.262441 1.185251 1.257322 1.170983 1.282371 1.355748 1.217864 1.319802 1.349195 1.407828 1.310408 1.224690 1.218883 1.244241 1.175656 1.125784 1.113721 1.105630 1.253701 1.337687 1.365056 1.379688 1.240355 1.406595 1.075575 1.319563 1.423633 1.467749 1.509591 1.554101 1.496724 1.335598 1.660590 1.493326 1.405172 1.541110 1.367946 1.857892 1.542331 1.520873 1.564158 1.503891 1.598425 1.612350 1.601942 1.581116 1.841853 1.575287 1.644766 1.640566 1.634052 1.776001 1.848364 1.970031 1.946947 2.152777 1.976932 1.871517 1.777324 1.709228 2.073534 2.205112 2.151927 2.169339 1.971613 1.818239 2.062417 2.431899 2.058768 2.354704 1.992295 2.428415 2.345810 2.152320 2.341890 2.065486 2.122032 1.882210 2.066492 2.088538 1.804009 2.055325 2.017935 2.067950 2.667018 2.352065 2.025580 1.828089 2.177084 2.280805 2.233062 2.002081 2.316322 1.942071 2.081711 2.446736 2.534615 2.152384 2.397710 2.355292 2.263146 2.329081 2.565571 2.486792 2.733215 2.851552 2.900914 2.754196 2.763177 2.772669 2.978009 2.760684 2.863057 2.764654 2.956860 3.026760 2.975179 2.980244 2.856481 2.998671 2.914409 2.951876 2.947863 2.908069 2.898748 2.712611 2.834873 2.706546 2.655049 2.709983 2.621524 2.704415 2.655085 2.794871 2.841643 2.779556 2.711746 2.654564 2.736209 2.762641 2.747507 2.964995 2.825847 2.894624 2.873604 2.768022 2.764977 2.766241 2.950825 2.900654 2.912376 3.018110 2.975762 3.102479 3.321167 5.201180 5.260489 5.527931 57.413138 57.409971 57.407479 57.407088 57.408844 57.410057 57.407168 57.386211 57.404773 57.397830 57.398205 57.394846 57.394341 57.383141 57.388292 57.389501 57.397569 57.403686 57.394531 57.396529 105.841489 105.842347 105.838969 9.957984406947D+02 PT10811.800S 2018-04-25T10:04:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13245 0.85916 0.95212 0.94287 1.01024 1.23864 1.14697 0.21150 0.42153 0.35086 1.13254 0.85914 0.97723 0.85601 1.19210 1.03170 1.14211 0.35226 0.36991 0.29200 1.13253 0.85912 0.97177 0.89269 1.18519 1.01991 1.15915 0.35142 0.36662 0.30250 1.17451 0.81355 0.73826 0.66688 0.77631 0.88362 0.84723 0.02811 0.10525 0.00702 1.17429 0.81411 0.72482 0.66576 0.86677 0.90068 0.89776 0.11753 0.19760 0.18120 1.17432 0.81413 0.72564 0.57022 0.87228 0.84692 0.90566 0.02897 0.03816 0.12114 1.17441 0.81383 0.75896 0.38856 0.86784 0.86857 0.84671 -0.06348 -0.24622 0.03512 1.17455 0.81371 0.77992 0.35554 0.88978 0.73444 0.86886 0.09639 0.17088 0.10451 1.17448 0.81394 0.75487 0.61317 0.85198 0.91437 0.80575 0.16098 0.19012 0.17026 1.17454 0.81368 0.77785 0.38112 0.83720 0.76588 0.88957 -0.11559 0.16211 0.00542 1.17428 0.81389 0.74237 0.43115 0.88754 0.83106 0.90343 0.00914 0.21523 -0.08318 1.17426 0.81406 0.72277 0.70699 0.86890 0.87929 0.93117 0.09330 0.16591 0.20944 1.17442 0.81395 0.72820 0.53038 0.84363 0.83230 0.87652 0.00260 0.02790 -0.04678 1.17426 0.81433 0.72553 0.70217 0.85835 0.92091 0.92521 0.13732 0.22945 0.23952 1.17438 0.81391 0.74938 0.56957 0.92862 0.88094 0.80007 0.14628 0.22004 0.21949 1.17416 0.81430 0.72142 0.73021 0.91861 0.93144 0.89025 0.20836 0.22622 0.18931 1.17427 0.81422 0.72548 0.71636 0.89953 0.91762 0.88279 0.20888 0.23915 0.17637 1.17425 0.81422 0.72380 0.72437 0.90511 0.91910 0.88505 0.21396 0.18905 0.17087 1.17454 0.81387 0.76391 0.52902 0.77658 0.84115 0.92823 0.09230 0.05051 0.11800 1.17442 0.81388 0.75513 0.41476 0.90526 0.84878 0.81165 -0.14595 -0.03182 0.10556 1.17441 0.81391 0.75465 0.53371 0.83783 0.87635 0.89185 0.14917 0.18471 0.02538 1.17462 0.81363 0.78582 0.45788 0.86212 0.71602 0.88623 0.10037 0.15332 0.04283 1.17420 0.81429 0.72426 0.74221 0.93817 0.88086 0.90857 0.24614 0.17431 0.20987 0.50769 0.24076 0.51200 0.24670 0.51167 0.24860 0.51419 0.23665 0.50962 0.25863 0.50893 0.26367 0.51047 0.26795 0.50928 0.26618 0.51090 0.27514 0.51414 0.27017 0.50630 0.24075 0.50355 0.22702 0.51017 0.28431 0.51043 0.25984 0.51197 0.27312 0.51132 0.26910 0.50620 0.19924 0.50989 0.27711 0.51148 0.29941 0.51548 0.28615 0.51279 0.27156 0.51092 0.26471 0.50799 0.26515 0.50312 0.23195 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.266356 -0.205005 -0.240915 -0.040715 -0.540513 -0.097448 0.555696 0.011408 -0.449919 0.308233 0.075087 -0.566085 0.216870 -0.727045 -0.502675 -0.804293 -0.754661 -0.719785 -0.088114 0.348326 -0.241970 0.007151 -0.812886 0.251543 0.241293 0.239727 0.249162 0.231753 0.227403 0.221578 0.224541 0.213956 0.215694 0.252947 0.269430 0.205521 0.229727 0.214907 0.219574 0.294562 0.212998 0.189113 0.198371 0.215648 0.224371 0.226865 0.264933 0.00000 2.12641772e-01 6.55520227e-02 1.91170318e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5405 0.1666 4.8591 4.8919 -128.6623 -127.0483 -144.5694 8.4233 -3.9801 1.0859 4.7644 6.3784 -11.1428 8.4233 -3.9801 1.0859 -38.2721 -30.5688 64.7619 -12.8060 6.2657 54.5385 5.6343 -9.0161 6.1279 -14.5792 -4957.2727 -2093.3071 -1780.1328 -9.9811 87.2529 -29.8661 -120.0145 79.9401 -151.6729 -1156.7330 -1159.5595 -635.7767 -58.5717 37.9525 7.7912 0 -1000.8153115 4.25E-9 2.593E-5 3.5421967,4.7421759,-8.2843726,6.2624927,-2.9590872,0.8073491 C01 [X(C20H24O3)] 0.2126418 0.065552 1.9117032 @ 0.000030750 0.000009433 0.000053428 -0.000008060 -0.000004848 -0.000006508 0.000005811 -0.000002126 0.000015632 -0.000039700 -0.000091027 -0.000092059 -0.000010945 0.000010601 0.000051443 0.000025767 -0.000010751 -0.000026191 0.000031361 0.000038273 0.000007242 0.000005338 0.000001313 0.000009734 -0.000016890 -0.000001193 0.000024590 0.000000561 -0.000016974 0.000058322 0.000017791 0.000013910 -0.000022643 -0.000054251 0.000026680 -0.000032301 0.000000500 -0.000060039 0.000030776 -0.000040290 0.000013380 0.000015117 0.000030214 0.000003559 -0.000002824 -0.000012324 0.000025901 0.000016928 0.000001633 0.000000021 0.000035824 0.000007888 0.000031658 -0.000015853 0.000041631 0.000061117 -0.000027812 -0.000057167 -0.000034696 0.000025106 -0.000071954 -0.000078149 -0.000066600 0.000054610 0.000077171 0.000006801 0.000029048 0.000014251 0.000017711 -0.000006480 -0.000000703 -0.000015047 -0.000009148 -0.000004615 -0.000007527 0.000002836 -0.000005528 0.000008470 -0.000006248 -0.000004464 -0.000008598 0.000005474 -0.000000369 0.000008829 0.000017011 0.000018010 -0.000002170 0.000008902 -0.000005366 0.000002895 0.000006663 -0.000007935 -0.000003119 0.000003297 -0.000010577 0.000002029 -0.000006041 0.000004557 -0.000012444 0.000010028 0.000025427 -0.000008221 -0.000021814 -0.000002713 -0.000014599 0.000011005 -0.000020250 0.000000134 0.000002672 -0.000000914 -0.000000645 -0.000000520 0.000003968 0.000013432 -0.000002628 0.000002258 -0.000005011 -0.000008440 -0.000003246 -0.000017946 0.000007484 -0.000002247 -0.000003757 -0.000010346 -0.000008809 -0.000006110 0.000011883 0.000001533 0.000005412 0.000011869 0.000011509 0.000018096 0.000000057 -0.000006311 -0.000010737 0.000003118 -0.000007810 -0.000002538 -0.000001958 -0.000002870 -0.000016692 288.2121999999998 AuxInfo=1/0/N:14,23,16,17,18,21,19,9,15,5,12,6,20,11,7,22,10,8,13,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:47OO1O1CCCC3C3C3C3C3CCCC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s4;s6s7;s1;s8s10;s10;s12;s6;s7;s11;s13;s13;s13;s15;s19;s3s20s21;s20;s5;s5;s6;s9;s12;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000281991 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:14,23,16,17,18,21,19,9,15,5,12,6,20,11,7,22,10,8,13,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:47OO1O1CCCC3C3C3C3C3CCCC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s4;s6s7;s1;s8s10;s10;s12;s6;s7;s11;s13;s13;s13;s15;s19;s3s20s21;s20;s5;s5;s6;s9;s12;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9102.inp" -scrdir="/scratch/" chk=000281991-Freq.chk nprocshared=4 mem=3GB #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 000281991 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000260 0.000075 0.112637 0.025246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.754688e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2051.5787937571 278 648 278 84 84 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 0 288.2121999999998 AuxInfo=1/0/N:14,23,16,17,18,21,19,9,15,5,12,6,20,11,7,22,10,8,13,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:47OO1O1CCCC3C3C3C3C3CCCC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s4;s6s7;s1;s8s10;s10;s12;s6;s7;s11;s13;s13;s13;s15;s19;s3s20s21;s20;s5;s5;s6;s9;s12;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631795 0.000000 4.097554 4.361666 0.000000 1.518303 2.488664 4.266319 0.000000 2.486700 3.146216 5.809241 1.548400 0.000000 3.262831 4.327916 6.505476 2.480486 1.557498 0.000000 2.520589 3.203896 4.287224 1.539700 2.427507 2.422582 0.000000 2.408685 1.265879 3.761042 1.550231 2.593672 3.841870 2.629956 0.000000 3.284077 4.119330 5.631796 2.366376 2.379818 1.517080 1.370601 3.678651 0.000000 1.404476 3.532565 3.506203 2.353640 3.452523 4.528261 3.498803 2.300090 4.505147 0.000000 2.341509 2.463060 3.275057 2.429617 3.557989 4.843771 3.605752 1.464424 4.740003 1.383231 0.000000 2.429327 4.985980 4.015141 3.739409 4.704022 5.646435 4.749465 3.780921 5.676617 1.496428 2.631418 0.000000 3.346489 5.878663 3.523159 4.623334 5.814573 6.525592 5.229846 4.712075 6.241391 2.626831 3.608839 1.595133 0.000000 4.748950 5.113846 7.861658 3.811633 2.597020 1.545108 3.676430 4.939359 2.570394 5.940243 6.091852 7.098639 8.051226 0.000000 3.486159 3.572490 3.578723 2.705399 3.835706 3.825587 1.474810 3.213596 2.501680 4.124186 4.046332 5.286208 5.400487 4.928852 0.000000 3.797641 3.088743 3.453005 3.876060 4.928233 6.282112 4.953475 2.606506 6.145639 2.604431 1.500044 3.332790 4.114535 7.446260 5.139045 0.000000 4.437832 7.317751 4.996502 5.867673 6.872486 7.477454 6.483349 6.112364 7.333123 3.881994 4.992630 2.524945 1.556506 8.990346 6.754976 5.449935 0.000000 4.399483 6.064613 3.064746 5.411032 6.737924 7.596534 6.001831 5.079400 7.185111 3.363181 3.831416 2.587698 1.553628 9.092804 5.894759 3.779073 2.518426 0.000000 3.087219 5.793308 3.199361 4.223990 5.489402 5.880506 4.391629 4.646311 5.340415 2.946858 3.946441 2.547689 1.529219 7.422927 4.404995 4.771031 2.498831 2.585532 0.000000 3.824973 3.937053 2.407143 3.412678 4.805057 5.024863 2.606527 3.513192 3.792965 4.060393 3.929403 5.026293 4.825644 6.230327 1.371698 4.748767 6.238772 5.032918 3.861170 0.000000 3.036165 5.136102 2.454924 3.715777 5.116170 5.393062 3.502194 4.137298 4.554929 3.123205 3.791368 3.350858 2.656761 6.886850 3.192301 4.697277 3.849663 3.293404 1.369980 2.545957 0.000000 3.362925 4.217394 1.273801 3.520908 5.053600 5.521815 3.271459 3.473069 4.553405 3.207653 3.287677 3.855760 3.426692 6.909394 2.572921 3.976591 4.867062 3.529507 2.625863 1.514633 1.496003 0.000000 5.330172 4.855409 2.917483 4.837937 6.175290 6.337723 3.946500 4.718022 5.000235 5.434680 5.126295 6.330742 5.942598 7.398054 2.516333 5.650102 7.338487 5.856279 4.993628 1.520419 3.671584 2.532646 0.000000 3.372375 2.718187 6.177574 2.155931 1.106812 2.186675 2.919355 2.633665 2.884390 4.090739 3.827716 5.448222 6.600517 2.650624 4.150933 5.010485 7.749693 7.357298 6.340659 5.144450 5.861776 5.547637 6.371221 0.000000 2.543638 3.747144 6.275977 2.202572 1.102590 2.245365 3.355741 3.059836 3.324266 3.371084 3.658237 4.410424 5.704959 3.152235 4.762393 4.971916 6.596454 6.710361 5.604188 5.599830 5.497269 5.598825 7.028798 1.795834 0.000000 3.262512 5.166615 6.842919 2.993656 2.197580 1.111249 3.014161 4.474599 2.155964 4.618640 5.224297 5.492170 6.328692 2.169538 4.398630 6.706966 7.079821 7.563884 5.669677 5.494081 5.379505 5.800735 6.877039 3.067063 2.445541 0.000000 4.276697 4.983338 6.223185 3.425177 3.424073 2.298840 2.179348 4.659261 1.096796 5.500043 5.737891 6.615036 7.023353 2.891620 2.805393 7.109097 8.078286 7.958247 5.961427 4.118953 5.068726 5.085568 5.108526 3.817824 4.354156 2.782123 0.000000 3.316600 5.281089 4.468433 4.463342 5.342083 6.454718 5.616553 4.190834 6.577963 2.140622 2.845682 1.105504 2.192411 7.836598 6.131475 3.077654 2.867826 2.638395 3.470545 5.800758 4.280649 4.584123 7.016831 5.957063 4.943767 6.356047 7.560087 0.000000 2.496029 5.571446 4.960100 3.954975 4.634579 5.433324 4.967384 4.332064 5.665368 2.111459 3.401459 1.106274 2.201302 6.857246 5.715156 4.274091 2.554815 3.488330 2.912594 5.650559 3.840254 4.601103 7.042245 5.501684 4.168951 5.081090 6.591826 1.789732 0.000000 5.102136 5.555185 8.527199 4.313313 2.866547 2.194601 4.503520 5.359301 3.518287 6.225641 6.407620 7.303526 8.404114 1.105527 5.847953 7.722614 9.247395 9.488582 7.931845 7.094963 7.550158 7.632628 8.327793 2.873906 3.053621 2.524439 3.949334 7.953392 6.961469 0.000000 5.151578 4.713282 7.844645 3.954175 2.854756 2.195438 3.758706 4.814006 2.819892 6.211842 6.119232 7.504576 8.462340 1.105527 4.842973 7.364504 9.534451 9.357708 7.853212 6.154419 7.186899 6.978217 7.185259 2.490642 3.583017 3.097398 3.084188 8.184149 7.407477 1.788669 0.000000 5.449369 6.044640 8.462353 4.610010 3.557063 2.203210 4.185218 5.844188 2.883050 6.731396 6.982310 7.820539 8.646145 1.105728 5.307077 8.376353 9.520195 9.749765 7.870875 6.646161 7.294846 7.416869 7.741545 3.715388 4.105860 2.512838 2.806025 8.636055 7.523758 1.786511 1.790603 0.000000 4.483557 4.098880 4.443499 3.529141 4.391160 4.137062 2.148127 4.015987 2.697718 5.185636 5.014320 6.380525 6.485234 4.959442 1.101111 6.046031 7.822414 6.943578 5.431202 2.090999 4.172446 3.517419 2.638227 4.543057 5.416097 4.811546 2.620166 7.218461 6.780783 5.975002 4.728277 5.197366 0.000000 4.445086 2.818371 4.280498 4.218927 5.048210 6.485451 5.331725 2.764350 6.442647 3.417256 2.143717 4.288184 5.195825 7.473720 5.566765 1.104108 6.506724 4.868897 5.807183 5.318353 5.635071 4.791508 6.131041 4.893090 5.107622 7.033874 7.409287 3.979386 5.133372 7.693425 7.262607 8.464392 6.356550 0.000000 4.299256 3.435098 2.720143 4.333936 5.577107 6.803051 5.128368 3.078162 6.426027 3.158065 2.149505 3.798917 4.167906 8.003564 4.992325 1.107419 5.581831 3.521287 4.694897 4.341102 4.466636 3.526998 5.007132 5.662236 5.775541 7.261181 7.293877 3.639565 4.844488 8.402261 7.871525 8.871215 5.860062 1.779628 0.000000 4.188952 4.103561 4.029859 4.585168 5.551708 6.927630 5.761377 3.500063 6.911992 2.837969 2.177058 3.073305 3.887217 8.133282 6.027756 1.104274 5.013081 3.463080 4.866913 5.588874 5.089398 4.607578 6.521326 5.733309 5.399098 7.218610 7.907688 2.474470 3.997621 8.314686 8.149639 9.069328 6.993478 1.797926 1.788715 0.000000 5.285350 8.073614 5.207928 6.660158 7.755807 8.265886 7.099266 6.899522 7.973962 4.766417 5.802821 3.509596 2.202453 9.797394 7.186694 6.176901 1.105426 2.745951 2.792399 6.529820 4.075609 5.131963 7.471218 8.637216 7.564831 7.864780 8.627634 3.839357 3.626747 10.126086 10.333900 10.263345 8.215991 7.264714 6.139430 5.767823 0.000000 4.300886 7.550183 5.626020 5.798092 6.626101 7.076523 6.379793 6.298625 7.047023 4.060767 5.334089 2.789026 2.216940 8.557309 6.817868 6.024058 1.106345 3.502189 2.721171 6.495129 4.064506 5.265912 7.703284 7.589998 6.283975 6.535834 7.760610 3.322079 2.373131 8.765214 9.207915 9.016319 7.857739 7.037067 6.274850 5.651741 1.791703 0.000000 4.971761 7.647311 5.582269 6.392568 7.315088 8.073676 7.197922 6.474064 8.064909 4.215838 5.219863 2.735075 2.204191 9.549336 7.542916 5.465075 1.105434 2.769734 3.470860 7.028811 4.773840 5.623303 8.127080 8.134651 6.915965 7.693010 8.885089 2.646636 2.764127 9.708965 10.077845 10.155523 8.631962 6.471164 5.688416 4.824546 1.785654 1.789205 0.000000 4.235164 5.270549 2.168637 4.970968 6.381703 7.303497 5.518352 4.418416 6.795308 3.144653 3.243876 2.871007 2.215977 8.751858 5.277236 3.044317 3.499779 1.098287 2.886602 4.339991 3.137719 2.898834 5.069231 6.874957 6.484351 7.429674 7.565675 2.939301 3.917974 9.205770 8.894595 9.446241 6.288069 4.105231 2.571378 2.969557 3.776103 4.384704 3.781845 0.000000 5.222958 6.922330 3.344246 6.223587 7.603682 8.334341 6.612827 5.969669 7.789645 4.333458 4.816836 3.552739 2.194003 9.851719 6.327013 4.755688 2.771587 1.105576 2.831781 5.328251 3.499410 3.827471 5.957639 8.253282 7.639851 8.267318 8.462656 3.685804 4.335877 10.312710 10.128965 10.433935 7.323892 5.831240 4.332480 4.490257 2.537710 3.786420 3.145574 1.773765 0.000000 4.971000 6.510807 3.963845 6.017877 7.233708 8.222950 6.802318 5.558379 7.965287 3.781481 4.171604 2.814214 2.187144 9.688339 6.812948 3.852115 2.710777 1.107247 3.524894 6.007206 4.341098 4.531550 6.837014 7.811714 7.069429 8.174157 8.807643 2.422213 3.659779 9.983163 9.956898 10.409952 7.874557 4.875793 3.731743 3.233481 3.026143 3.747514 2.496754 1.805684 1.789601 0.000000 3.576968 6.650060 4.232178 4.798696 5.891396 6.061899 4.850735 5.472338 5.578714 3.719674 4.867127 3.172206 2.207671 7.586965 4.965341 5.787179 2.508629 3.434361 1.102316 4.576535 2.076931 3.528821 5.700226 6.843898 5.946873 5.664783 6.101761 4.127154 3.173472 8.073326 8.142637 7.916957 5.923072 6.809410 5.778138 5.830226 2.663358 2.351268 3.592349 3.913096 3.517822 4.274102 0.000000 3.464373 5.640474 3.301102 3.993719 5.255678 5.208013 3.397992 4.703721 4.221489 3.921022 4.624879 4.218349 3.569015 6.647180 3.020498 5.660345 4.543455 4.333849 2.093004 2.613322 1.099705 2.161286 3.661479 6.044298 5.732662 5.129902 4.527973 5.225682 4.507578 7.392814 6.998024 6.895553 3.839797 6.534865 5.449778 6.116497 4.685252 4.554622 5.552702 4.224344 4.425369 5.384451 2.288865 0.000000 5.894287 5.081176 3.961367 5.173300 6.337464 6.338582 4.086078 5.136027 4.929842 6.162682 5.795068 7.182705 6.910824 7.211122 2.634195 6.385892 8.305218 6.910985 5.903427 2.182467 4.547363 3.493685 1.103070 6.422268 7.292324 6.970589 4.854949 7.896667 7.831192 8.202680 6.893866 7.471145 2.282087 6.736517 5.809907 7.331284 8.472573 8.594270 9.110130 6.114954 7.046784 7.882240 6.538703 4.370513 0.000000 5.865548 5.861981 3.178292 5.596817 6.970003 7.035810 4.667305 5.591748 5.662684 5.959556 5.827157 6.648568 6.001840 8.158444 3.263045 6.326241 7.274981 5.878033 4.945338 2.186950 3.666653 2.808753 1.107128 7.278878 7.775839 7.449649 5.684515 7.367165 7.338581 9.101514 8.037988 8.418861 3.400125 6.923376 5.619477 7.092125 7.246478 7.655967 8.126844 5.206107 5.776598 6.912840 5.544262 3.535910 1.796259 0.000000 5.672630 4.707958 2.656282 5.169744 6.549093 6.936135 4.543926 4.708637 5.709314 5.521744 4.992040 6.411070 6.053170 7.988260 3.230029 5.225705 7.506708 5.705364 5.345348 2.154829 4.137096 2.770676 1.105536 6.638468 7.353902 7.536408 5.942702 6.944591 7.247407 8.860272 7.696936 8.442076 3.432191 5.633203 4.444983 6.105531 7.646860 8.003207 8.187331 4.791420 5.828390 6.595910 6.188081 4.381184 1.795682 1.773920 0.000000 C20H24O3 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 0 288.2121999999998 AuxInfo=1/0/N:14,23,16,17,18,21,19,9,15,5,12,6,20,11,7,22,10,8,13,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:47OO1O1CCCC3C3C3C3C3CCCC3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s2s4;s6s7;s1;s8s10;s10;s12;s6;s7;s11;s13;s13;s13;s15;s19;s3s20s21;s20;s5;s5;s6;s9;s12;s12;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3825985 0.2193794 0.1960120 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= 17391 NPrTT= 88126 LenC2= 15731 LenP2D= 50012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.42D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 270 270 270 270 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1000.31460515726 -1000.46396971522 -0.149364557958 -1000.45985862778 0.004111087445 -998.047871312753 2.411987315022 -998.048297571239 -0.000426258486 -997.254707555144 0.793590016095 -998.953249368207 -1.698541813063 -992.372141357183 6.581108011024 -1000.34007120273 -7.967929845548 -999.154523874808 1.185547327924 -1000.47782539581 -1.323301521000 -1000.71990205794 -0.242076662128 -1000.80515853962 -0.085256481682 -1000.81167946268 -0.006520923062 -1000.81446899359 -0.002789530913 -1000.81523321293 -0.000764219340 -1000.81527560721 -0.000042394279 -1000.81528125732 -0.000005650103 -1000.81528321430 -0.000001956987 -1000.81528358464 -0.000000370340 -1000.81528366654 -0.000000081895 -1000.81528367323 -0.000000006696 -1000.81528367511 -0.000000001876 -1000.81528367541 -0.000000000303 -1000.81528367493 0.000000000482 -1000.81528367501 -0.000000000077 -1000.81528368 26 9.957985746636e+02 -6.434402793555e+03 2.386210141460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 6.23D+02 1.12D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.96D+02 2.64D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 7.01D-01 4.57D-02. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.91D-04 7.53D-04. 82 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.01D-08 8.30D-06. 6 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.40D-12 7.88D-08. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.52D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 655 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.090 1.576 214.089 9.732 13.658 191.697 517.407 6.777 410.468 21.392 91.796 405.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11016.600S 2018-04-25T10:51:02.000+02:00 -18.79937 -18.75100 -18.73706 -9.98884 -9.97468 -9.97007 -9.96913 -9.93776 -9.92587 -9.92475 -9.92003 -9.91929 -9.91655 -9.91524 -9.91326 -9.91260 -9.90723 -9.90347 -9.89412 -9.89151 -9.89105 -9.88545 -9.87637 -0.98354 -0.94265 -0.92746 -0.79153 -0.76719 -0.73960 -0.72905 -0.69922 -0.69413 -0.67691 -0.65116 -0.62720 -0.61918 -0.61708 -0.60366 -0.58876 -0.55234 -0.52686 -0.51323 -0.50040 -0.49553 -0.47714 -0.46001 -0.44052 -0.42691 -0.41792 -0.41482 -0.40815 -0.39821 -0.39440 -0.38731 -0.38092 -0.37622 -0.36877 -0.36540 -0.36207 -0.35750 -0.34957 -0.34613 -0.34432 -0.33897 -0.33749 -0.33400 -0.33094 -0.32342 -0.32225 -0.31877 -0.31418 -0.30972 -0.30596 -0.30242 -0.30018 -0.29542 -0.28761 -0.27911 -0.26334 -0.23752 -0.20828 -0.19638 -0.19408 -0.18810 -0.10669 -0.07813 -0.05976 -0.01247 0.02108 0.02767 0.07245 0.07577 0.08644 0.08975 0.09666 0.10058 0.10627 0.11431 0.11526 0.11873 0.12177 0.12805 0.13039 0.13367 0.13734 0.14098 0.14684 0.14931 0.15094 0.15217 0.16098 0.16290 0.16943 0.17086 0.17590 0.17929 0.18156 0.18664 0.18764 0.19031 0.19506 0.20638 0.21327 0.21532 0.21919 0.21998 0.22224 0.22835 0.23614 0.24151 0.24796 0.24920 0.25922 0.25945 0.26591 0.27091 0.27345 0.27968 0.28960 0.29547 0.29800 0.30537 0.30940 0.31382 0.31820 0.32340 0.33030 0.34279 0.34522 0.34625 0.35107 0.35680 0.35901 0.36381 0.36501 0.37515 0.38463 0.39184 0.39373 0.39958 0.40963 0.41537 0.42362 0.43189 0.43905 0.44048 0.44881 0.45675 0.46390 0.47057 0.47794 0.48337 0.48438 0.49743 0.51303 0.51677 0.52143 0.52286 0.52934 0.54391 0.55104 0.56578 0.57219 0.57476 0.57677 0.59364 0.60398 0.61392 0.62235 0.64790 0.65927 0.66676 0.68037 0.69862 0.71064 0.72573 0.76230 0.76875 0.77717 0.79971 0.81928 0.83315 0.85490 0.86242 0.87069 0.88070 0.90729 0.91579 0.92528 0.93850 0.94432 0.96156 0.96925 0.97773 0.98479 0.99647 1.00099 1.00928 1.02046 1.03209 1.04686 1.05397 1.05962 1.07070 1.08195 1.09347 1.09737 1.10404 1.11365 1.12070 1.12380 1.13580 1.14193 1.15637 1.16504 1.17245 1.18007 1.20279 1.22921 1.24335 1.25207 1.27695 1.29341 1.30044 1.30697 1.32212 1.36409 1.37624 1.38518 1.41792 1.49389 1.51878 1.74063 1.76935 1.84975 22.33483 22.45655 22.48539 22.52503 22.55165 22.56292 22.57803 22.59976 22.61255 22.64100 22.64108 22.64451 22.66224 22.67572 22.68843 22.69319 22.72641 22.74431 22.76207 22.77824 41.57372 41.58072 41.59635 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.266369 -0.205056 -0.240899 -0.041126 -0.540515 -0.097606 0.556144 0.011656 -0.450144 0.308574 0.074874 -0.566352 0.217215 -0.727010 -0.502770 -0.804243 -0.754639 -0.720054 -0.088009 0.348857 -0.242093 0.006833 -0.813007 0.251544 0.241261 0.239780 0.249226 0.231750 0.227377 0.221561 0.224533 0.213956 0.215738 0.252940 0.269433 0.205525 0.229716 0.214895 0.219568 0.294612 0.213027 0.189142 0.198295 0.215681 0.224393 0.226858 0.264930 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 C C C C C C C C C C C C C C C C C C C C -0.266369 -0.205056 -0.240899 -0.041126 -0.047710 0.142174 0.556144 0.011656 -0.200918 0.308574 0.074874 -0.107225 0.217215 -0.066961 -0.287033 -0.076345 -0.090460 -0.023273 0.110286 0.348857 -0.026412 0.006833 -0.096826 0.00000 7.88560467e-02 -1.00082883e+00 -1.64200403e+00 2.82089880e+02 1.57594385e+00 2.14088867e+02 9.73199420e+00 1.36580892e+01 1.91696847e+02 -8.2394 -0.0007 -0.0006 -0.0006 1.8602 10.3795 31.1964 60.6357 66.6898 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 31.1471 60.5758 66.6381 82.6706 91.9921 109.0525 132.4780 135.1548 138.9581 156.9617 165.4996 185.5229 190.2267 208.2838 212.8727 219.5115 227.0022 246.9860 253.0759 274.2402 280.2742 288.3140 305.5274 316.5282 321.6654 336.6145 369.7312 378.0486 383.9681 409.5982 460.9057 480.6717 503.1583 512.4904 552.3962 586.4833 592.9505 645.3298 655.6733 664.9328 679.1934 698.3765 710.6547 722.2597 741.8241 798.0499 817.2955 820.9380 831.1486 847.0320 867.0126 886.4792 892.9579 901.9806 930.5740 940.3626 942.5310 951.7060 968.7291 989.4395 995.3155 1017.0722 1038.8701 1041.8807 1043.9262 1048.3169 1065.9705 1068.9217 1093.5609 1115.8738 1147.3314 1151.6690 1155.7526 1172.5818 1182.8254 1192.6531 1209.6015 1224.0441 1259.3445 1274.3094 1277.5067 1295.3395 1298.8598 1319.6128 1322.8976 1364.6108 1371.3762 1381.3889 1387.5641 1389.0421 1397.5435 1402.3200 1414.2956 1447.5209 1449.1505 1451.1536 1452.0376 1461.9902 1469.0117 1470.7048 1475.4215 1476.2210 1477.9167 1479.7118 1493.7004 1536.9021 1587.7899 1595.7445 1622.2047 1644.6303 1646.3910 2954.7694 2971.9417 2974.4406 2975.0203 2976.6096 2977.5921 2995.0883 3005.2580 3055.5414 3057.6171 3058.8662 3060.4172 3065.3520 3070.5678 3071.7801 3073.3037 3076.9746 3077.5703 3086.2032 3087.0546 3093.9163 3103.0419 3133.0842 3135.5935 3.4785 3.6911 4.2447 5.8820 3.4763 3.7635 1.4037 3.5244 1.9807 1.3821 2.8993 2.1026 2.6010 2.4882 1.3924 2.8823 1.3228 2.3733 1.7586 2.3079 3.7189 2.9994 3.9408 2.7844 3.2700 2.9756 3.1270 2.9697 2.3894 2.7719 3.3986 3.1847 2.7460 3.9084 5.0617 4.5734 4.1905 4.3087 4.3924 5.6252 5.0199 2.7979 4.1542 4.8454 5.0158 2.7777 3.9287 2.8513 1.7555 2.8358 2.3762 1.8506 1.7086 2.6458 1.7163 1.7059 1.5533 1.9862 2.2847 1.3629 2.1266 1.3588 1.6228 2.0832 1.8322 1.7530 1.9256 3.1729 2.4020 2.0252 2.1547 2.4987 2.7690 2.4561 3.2584 2.1320 2.0688 1.6610 1.3632 1.4963 1.5336 1.4989 2.6203 1.4409 1.7129 3.3188 1.3630 1.2005 1.1996 1.2130 1.2538 1.3784 1.3898 1.1019 1.0881 1.0518 1.1023 1.0751 1.0525 1.0821 1.0452 1.0720 1.0530 1.0558 1.0860 6.2332 7.4695 9.2391 7.5161 7.7672 9.4431 1.0821 1.0355 1.0366 1.0378 1.0354 1.0395 1.0584 1.0625 1.0959 1.0958 1.1022 1.0872 1.0972 1.0986 1.0881 1.0995 1.1006 1.0990 1.1011 1.0999 1.1000 1.0918 1.0967 1.0945 0.0020 0.0080 0.0111 0.0237 0.0173 0.0264 0.0145 0.0379 0.0225 0.0201 0.0468 0.0426 0.0555 0.0636 0.0372 0.0818 0.0402 0.0853 0.0664 0.1023 0.1721 0.1469 0.2167 0.1644 0.1993 0.1986 0.2519 0.2501 0.2076 0.2740 0.4254 0.4335 0.4096 0.6048 0.9100 0.9268 0.8681 1.0572 1.1126 1.4654 1.3644 0.8040 1.2361 1.4892 1.6263 1.0423 1.5462 1.1322 0.7145 1.1988 1.0524 0.8568 0.8027 1.2683 0.8757 0.8888 0.8130 1.0599 1.2633 0.7861 1.2412 0.8281 1.0319 1.3324 1.1764 1.1350 1.2891 2.1360 1.6924 1.4857 1.6712 1.9526 2.1792 1.9897 2.6859 1.7867 1.7834 1.4663 1.2738 1.4315 1.4746 1.4818 2.6045 1.4784 1.7661 3.6413 1.5103 1.3498 1.3608 1.3789 1.4428 1.5970 1.6379 1.3604 1.3464 1.3050 1.3693 1.3539 1.3382 1.3790 1.3406 1.3764 1.3551 1.3620 1.4276 8.6747 11.0950 13.8614 11.6535 12.3780 15.0809 5.5662 5.3889 5.4037 5.4120 5.4052 5.4302 5.5939 5.6540 6.0284 6.0360 6.0761 5.9994 6.0743 6.1028 6.0491 6.1187 6.1396 6.1329 6.1789 6.1759 6.2038 6.1941 6.3428 6.3404 0.5333 1.0141 5.1803 3.5434 2.7601 1.1567 0.8182 2.2209 0.3181 0.3505 1.2911 0.3744 0.1614 2.7740 1.0677 0.9527 1.2631 1.8529 2.2770 3.8622 1.5980 0.8854 8.2500 0.0676 1.3466 1.7227 0.6383 2.3304 3.5757 4.3545 1.2926 5.9963 1.2816 2.2928 4.1971 1.5858 5.9785 3.8635 5.7624 0.4066 2.4275 4.2511 7.3349 2.4096 1.0116 26.9949 2.1327 15.2557 1.9272 2.9983 10.4806 19.5022 11.0281 15.6651 28.5225 4.4172 5.4045 18.6740 16.5262 8.8168 17.4586 2.1962 10.3795 46.8922 18.6287 9.7625 30.6523 18.2851 6.6041 5.4983 5.9442 7.1782 11.1409 20.8057 67.9921 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