Gaussian 09 GINC-KIMIK2023 CBGUSER 000100659 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.2008999999998 0 1 AuxInfo=1/0/N:18,16,14,12,10,8,6,5,7,9,11,13,15,23,17,21,22,20,19,3,4,2,1/CRV:14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:53OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32738.inp" -scrdir="/scratch/" chk=000100659.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100659 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 21 22 23 19 52 20 21 53 22 6 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 20 48 49 50 22 21 23 23 51 1.3814 0.969 1.228 1.3797 0.9728 1.2268 1.5314 1.5311 1.0971 1.0971 1.5304 1.0971 1.0971 1.5308 1.0964 1.0965 1.5305 1.0966 1.0965 1.5319 1.0968 1.097 1.5305 1.0968 1.0969 1.5323 1.0973 1.0976 1.5304 1.0966 1.0967 1.529 1.0973 1.0976 1.5301 1.0971 1.0971 1.4924 1.0963 1.0978 1.5208 1.0966 1.0965 1.3417 1.4919 1.0945 1.0945 1.0946 1.4838 1.4823 1.3335 1.4739 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 A96 A97 A98 19 21 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 17 17 44 14 14 14 18 18 46 15 15 19 16 16 16 48 48 49 1 1 17 2 2 17 3 3 20 4 4 19 21 21 22 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 52 53 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 19 20 20 48 49 50 49 50 50 17 22 22 17 21 21 20 23 23 19 23 23 22 51 51 110.5052 108.5415 113.4018 109.0168 108.9431 109.2949 109.2039 106.7663 113.4071 108.9655 109.003 109.1793 109.3114 106.7598 111.0909 109.6647 109.5487 109.6257 109.604 107.225 111.1948 109.5816 109.4085 109.6593 109.7147 107.1947 113.4653 109.5213 109.1573 108.9261 108.798 106.7528 111.3469 109.6505 109.474 109.463 109.6541 107.158 115.8361 108.7106 108.4037 108.7811 108.3784 106.3238 111.2045 109.7513 109.6139 109.5577 109.432 107.1936 113.3941 108.6552 108.5656 109.9122 109.5395 106.5354 113.3641 109.2991 109.2075 109.0872 108.9206 106.7493 111.7196 110.0202 109.2864 111.6844 110.1757 103.6406 113.5708 109.3139 109.3014 108.7406 108.8649 106.8288 123.8874 115.8209 120.2917 110.3487 110.8696 110.8823 108.1744 108.1732 108.2955 121.4226 117.1468 121.4307 121.5522 120.4955 117.9523 118.3371 120.6053 121.0576 121.5301 120.6887 117.7812 121.4864 121.651 116.8625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 D135 D136 D137 D138 D139 D140 D141 D142 52 52 53 53 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 44 44 45 45 14 14 14 46 46 46 47 47 47 15 15 20 20 15 15 19 19 1 1 17 17 2 2 17 17 3 3 20 20 4 4 19 19 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 17 22 20 23 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 19 20 19 20 19 20 48 49 50 48 49 50 48 49 50 1 22 1 22 2 21 2 21 4 23 4 23 3 23 3 23 22 51 22 51 21 51 21 51 10.5523 -169.4702 179.9828 0.0312 -178.9882 -57.1652 58.9922 59.0069 -179.17 -63.0127 -57.1534 64.6696 -179.173 179.4981 -59.1621 58.263 -58.6521 62.6876 -179.8873 57.8089 179.1487 -63.4262 179.5029 58.1088 -59.1494 57.7993 -63.5949 179.147 -58.6494 179.9565 62.6984 -179.1518 58.9065 -57.6396 59.4856 -62.456 -179.0022 -57.9492 -179.8908 63.5631 178.4551 57.1617 -60.1302 -60.1961 178.5104 61.2185 57.2867 -64.0067 178.7014 176.4531 -60.7503 54.4278 -61.2745 61.5221 176.7002 54.7401 177.5367 -67.2852 178.6486 -59.9644 57.5118 -59.9486 61.4384 178.9146 57.339 178.7259 -63.7978 -177.4295 60.0421 -55.4428 59.8111 -62.7173 -178.2022 -55.3907 -177.9192 66.5959 -178.739 59.3435 -57.1015 59.761 -62.1566 -178.6016 -57.4956 -179.4132 64.1418 179.6035 54.961 -58.2069 -58.567 176.7905 63.6226 58.1612 -66.4814 -179.6492 178.8933 57.2697 -59.3323 -59.071 179.3054 62.7034 57.0954 -64.5282 178.8698 -92.0192 87.9779 31.6896 -148.3132 146.3029 -33.7 179.9538 60.1239 -60.2095 -58.1035 -177.9334 61.7332 57.9367 -61.8932 177.7734 -0.0384 179.9852 179.9646 -0.0119 0.0246 -179.9246 -179.9781 0.0727 0.0105 179.9683 179.9879 -0.0543 0.0311 179.9825 179.9809 -0.0678 179.9518 -0.0253 0.0015 -179.9756 -179.9819 -0.0038 0.0599 -179.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 318 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 12781 LenP2D= 39231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.06D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00331 0.00341 0.00348 0.00356 0.00359 0.00362 0.00363 0.00366 0.00368 0.00400 0.00480 0.00493 0.00927 0.01123 0.01298 0.01533 0.01891 0.01958 0.01987 0.02223 0.02303 0.03450 0.03450 0.03451 0.03453 0.03455 0.03456 0.03461 0.03473 0.03522 0.03536 0.03923 0.04258 0.04351 0.04530 0.04724 0.04804 0.04804 0.04807 0.04808 0.04809 0.04809 0.04811 0.04816 0.04867 0.04973 0.05456 0.05538 0.05618 0.08369 0.08402 0.08439 0.08446 0.08448 0.08453 0.08461 0.08464 0.08466 0.08468 0.08480 0.09549 0.12240 0.12271 0.12276 0.12278 0.12292 0.12294 0.12298 0.12299 0.12300 0.12303 0.12413 0.12902 0.15876 0.15997 0.16001 0.16012 0.16102 0.16262 0.20489 0.21058 0.21902 0.21906 0.21909 0.21910 0.21910 0.21918 0.21943 0.21960 0.22210 0.22436 0.22692 0.24108 0.24772 0.24959 0.25106 0.25250 0.25652 0.27135 0.29141 0.29224 0.29293 0.29330 0.29348 0.29355 0.29375 0.29386 0.29393 0.29569 0.30076 0.30855 0.32145 0.32810 0.33218 0.33822 0.33918 0.33968 0.33973 0.33997 0.34001 0.34003 0.34003 0.34006 0.34008 0.34012 0.34024 0.34029 0.34037 0.34042 0.34052 0.34056 0.34062 0.34065 0.34066 0.34070 0.34081 0.34100 0.34243 0.34272 0.34296 0.34376 0.34926 0.35352 0.35966 0.47949 0.49086 0.52767 0.53451 0.55170 0.63961 0.87369 0.92097 RFO step: Lambda=-2.06272586D-09. 1 2 3 0.00173178 0.00000121 0.00000000 0.00000057 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A93 A94 A95 A96 A97 A98 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.61591 1.87553 2.39983 2.61024 1.87454 2.39807 2.92021 2.92002 2.09789 2.09822 2.92013 2.09824 2.09813 2.92035 2.09778 2.09833 2.92032 2.09827 2.09811 2.91974 2.09709 2.09823 2.92037 2.09822 2.09822 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2.14825 2.12970 2.10522 2.04826 1.97148 2.18559 2.12611 2.12138 2.12967 2.03213 2.12121 2.14166 2.02031 -0.00446 3.13810 3.14024 -0.00106 -3.13986 -1.00909 1.01204 1.01188 -3.14053 -1.11939 -1.00920 1.12157 -3.14048 3.13542 -1.01672 1.00492 -1.01656 1.11449 3.13613 1.00532 3.13637 -1.12518 3.13889 1.00822 -1.01308 1.00802 -1.12264 3.13924 -1.01302 3.13950 1.11820 -3.13877 1.01464 -1.00727 1.01335 -1.11643 -3.13834 -1.00895 -3.13874 1.12254 -3.14116 1.01083 -1.00997 -1.01012 -3.14133 1.12106 1.01058 -1.12062 -3.14142 3.13063 -1.02708 0.99555 -1.02268 1.10279 3.12543 1.00110 3.12657 -1.13398 3.14090 -1.01107 1.00992 -1.01113 1.12009 3.14107 1.00971 3.14093 -1.12127 3.13169 1.02860 -0.99859 1.00417 -1.09892 -3.12611 -1.02072 -3.12382 1.13218 3.14133 1.01089 -1.01125 1.00986 -1.12058 3.14047 -1.01053 -3.14097 1.12008 3.10725 0.93364 -1.08502 -1.06170 3.04789 1.02922 0.96391 -1.20969 3.05483 -3.14157 1.00975 -1.00944 -1.00994 3.14139 1.12219 1.00975 -1.12211 -3.14130 -1.42191 1.69175 0.73700 -2.43252 2.76777 -0.40175 -3.14034 1.04468 -1.04223 -1.01218 -3.11034 1.08593 1.01461 -1.08355 3.11272 -0.01229 3.12823 -3.12543 0.01510 0.01399 -3.12472 3.12842 -0.01030 -0.01076 3.12967 3.13179 -0.01096 0.00501 -3.13686 -3.13942 0.00189 -3.13999 -0.00037 0.00192 3.14154 -3.14067 0.00276 0.00209 -3.13766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.006789 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.448807e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 21 22 23 19 52 20 21 53 22 6 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 20 48 49 50 22 21 23 23 51 1.3843 0.9925 1.2699 1.3813 0.992 1.269 1.5453 1.5452 1.1102 1.1103 1.5453 1.1103 1.1103 1.5454 1.1101 1.1104 1.5454 1.1104 1.1103 1.5451 1.1097 1.1103 1.5454 1.1103 1.1103 1.544 1.1095 1.1111 1.5454 1.1104 1.1104 1.557 1.1071 1.1101 1.5458 1.1104 1.1104 1.516 1.1125 1.1045 1.5441 1.1094 1.1093 1.3826 1.4777 1.1057 1.1065 1.1065 1.5108 1.5165 1.3734 1.4682 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A93 A94 A95 A96 A97 A98 19 21 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 17 17 44 14 14 14 18 18 46 15 15 19 16 16 16 48 48 49 1 1 17 2 2 17 3 3 20 4 4 19 21 21 22 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 52 53 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 19 20 20 48 49 50 49 50 50 17 22 22 17 21 21 20 23 23 19 23 23 22 51 51 110.7691 111.5118 113.3139 109.2666 109.2243 109.2906 109.2821 106.2179 113.3597 109.2546 109.262 109.245 109.2621 106.2085 113.2907 109.2801 109.2193 109.2776 109.2897 106.2411 113.3543 109.2713 109.2776 109.2336 109.2535 106.2014 113.1928 109.2817 109.1979 109.2716 109.3992 106.2627 113.3721 109.253 109.2561 109.2575 109.2555 106.196 113.0491 109.334 109.1949 109.1257 109.6364 106.2751 113.3911 109.2664 109.2659 109.2408 109.2308 106.1939 112.4112 109.4809 109.5809 108.369 110.5529 106.246 113.3444 109.3221 109.3307 109.1992 109.2022 106.193 112.9681 109.6109 108.3829 111.1513 108.1284 106.3324 113.0348 109.1476 109.1423 109.5258 109.5408 106.2204 122.4011 117.8128 119.7668 111.5558 110.9827 110.9735 107.7859 107.7885 107.5824 123.8922 113.0234 123.0844 122.0215 120.6206 117.3576 112.9581 125.2257 121.8163 121.5459 122.0204 116.4337 121.5366 122.7081 115.7552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D133 D134 D135 D136 D137 D138 D139 D140 D141 52 52 53 53 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 44 44 45 45 14 14 14 46 46 46 47 47 47 15 15 20 20 15 15 19 19 1 1 17 17 2 2 17 17 3 3 20 20 4 4 19 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 17 22 20 23 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 19 20 19 20 19 20 48 49 50 48 49 50 48 49 50 1 22 1 22 2 21 2 21 4 23 4 23 3 23 3 23 22 51 22 51 21 51 21 -0.2667 179.7938 179.9201 -0.0625 -179.9068 -57.8217 57.9808 57.9721 -179.9428 -64.1402 -57.8274 64.2577 -179.9397 179.6546 -58.247 57.5849 -58.2377 63.8607 179.6926 57.6075 179.7059 -64.4622 179.8495 57.7707 -58.0414 57.7591 -64.3197 179.8682 -58.0382 179.883 64.0709 -179.8506 58.1243 -57.7225 58.0497 -63.9754 -179.8223 -57.8202 -179.8453 64.3079 -179.9775 57.914 -57.8693 -57.8777 -179.9861 64.2305 57.9 -64.2085 -179.9919 179.3844 -58.8372 57.0519 -58.5848 63.1935 179.0826 57.3688 179.1472 -64.9637 179.9618 -57.9285 57.8653 -57.9322 64.1774 179.9713 57.8533 179.963 -64.2432 179.4139 58.9188 -57.2357 57.5185 -62.9766 -179.1311 -58.5006 -178.9957 64.8498 179.985 57.9201 -57.9399 57.861 -64.2039 179.9361 -57.899 -179.9639 64.1761 178.0644 53.5204 -62.1368 -60.8013 174.6547 58.9975 55.2592 -69.2848 175.058 -179.9986 57.8546 -57.8365 -57.8653 179.988 64.2969 57.8547 -64.292 -179.9831 -81.5575 96.8419 42.1419 -139.4587 158.4976 -23.1031 -179.9305 59.8535 -59.7176 -57.9958 -178.2118 62.2172 58.1307 -62.0852 178.3437 -0.7006 179.233 -179.0697 0.8639 0.803 -179.0325 179.2461 -0.5894 -0.6206 179.3129 179.4392 -0.6272 0.2875 -179.7292 -179.8746 0.1087 -179.9097 -0.0228 0.1092 179.996 -179.9471 0.1586 0.1198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:18,16,14,12,10,8,6,5,7,9,11,13,15,23,17,21,22,20,19,3,4,2,1/CRV:14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:53OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8238717 0.0396392 0.0386906 -10.00934 -10.00250 -9.99551 -9.93612 -9.92962 -9.91726 -9.90320 -9.89254 -9.88769 -9.88474 -9.88110 -9.87908 -9.87852 -9.87850 -9.87802 -9.87717 -9.87651 -9.87124 -1.02218 -1.01564 -0.98995 -0.98466 -0.79818 -0.75546 -0.73835 -0.72840 -0.71389 -0.69739 -0.67561 -0.65571 -0.64210 -0.61768 -0.59449 -0.57398 -0.55353 -0.54117 -0.53919 -0.52438 -0.51673 -0.51139 -0.50643 -0.49964 -0.48807 -0.44031 -0.43173 -0.43073 -0.42357 -0.41720 -0.40690 -0.39569 -0.39115 -0.38848 -0.38466 -0.38214 -0.37954 -0.37413 -0.36849 -0.35940 -0.35384 -0.35154 -0.34571 -0.34141 -0.33963 -0.32988 -0.32797 -0.32290 -0.31971 -0.30878 -0.30035 -0.29432 -0.28912 -0.28422 -0.28312 -0.28008 -0.27759 -0.27650 -0.27340 -0.27052 -0.25142 -0.24607 -0.23012 -0.22726 -0.22050 -0.14873 -0.04410 -0.02397 0.01026 0.01803 0.07709 0.08405 0.08571 0.08739 0.09030 0.09327 0.09955 0.10548 0.11205 0.11380 0.11845 0.12202 0.12703 0.13927 0.14255 0.14530 0.15090 0.15408 0.15469 0.16317 0.16515 0.17044 0.17131 0.17329 0.18112 0.18299 0.18500 0.18533 0.18732 0.19555 0.19767 0.20021 0.20453 0.20846 0.20951 0.21439 0.21901 0.22250 0.22679 0.22829 0.23577 0.23852 0.24158 0.25054 0.25111 0.25394 0.25835 0.26447 0.27150 0.27709 0.28136 0.28434 0.29174 0.29841 0.30068 0.30163 0.30537 0.30750 0.30960 0.31561 0.31930 0.32537 0.32822 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22.68194 22.68824 22.69388 22.69854 22.70302 22.70602 22.75392 41.47796 41.50447 41.52431 41.56648 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 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-0.00101 -0.00562 0.00113 -0.00106 0.00043 -0.00076 -0.00019 -0.00007 0.00127 -0.00124 0.02004 0.00720 0.00211 0.00010 -0.00053 -0.00032 -0.11059 0.13316 0.00582 -0.00739 -0.00345 0.00246 -0.00432 -0.00171 0.00339 0.00636 0.00721 -0.02046 -0.02759 -0.01680 0.00999 -0.00341 -0.01524 0.00233 -0.00969 -0.02116 0.01805 0.02042 0.01385 -0.02752 0.07941 -0.01561 0.02371 0.01283 -0.05660 0.02959 0.01323 0.00415 -0.01771 -0.03289 0.01828 0.00908 -0.00054 0.03278 -0.03068 -0.03198 -0.01249 -0.03219 -0.00244 0.00669 0.00085 -0.01526 0.02462 -0.05355 0.00710 -0.04109 -0.01520 0.00766 -0.00064 0.01081 -0.02522 0.00882 -0.01472 -0.00110 -0.01143 -0.00867 -0.01050 0.00565 -0.01844 0.01112 0.01107 0.03800 0.01058 0.00093 0.00398 0.01368 0.04256 0.02650 -0.00573 -0.00235 0.00183 0.00021 -0.00189 0.02472 0.00199 0.04547 -0.07718 -0.04036 -0.05549 0.00095 0.08476 -0.07535 -0.00404 0.00646 0.00498 -0.07338 0.06425 0.04049 0.04470 0.03355 -0.00237 -0.03639 -0.04078 -0.04429 0.04604 0.04494 -0.00489 0.02530 0.01842 0.05668 0.14847 0.15554 0.02288 -0.04619 0.04633 0.33995 0.05384 0.07826 0.06498 0.20124 -0.18265 -0.04508 -0.03352 0.01136 0.14358 0.14923 0.08044 -0.11407 0.01142 0.12153 -0.02368 -0.72751 -0.04565 -0.06124 -0.04309 0.09047 0.53460 0.17359 -0.06206 0.07115 -0.11507 -0.07416 0.53198 0.04859 -0.00622 -0.09877 -0.02502 0.00120 0.08372 -0.23635 -0.35287 -0.26952 0.15906 0.12948 -0.07535 -0.00114 -0.00807 -0.13811 0.02254 -0.12278 -0.22763 0.07980 -0.07147 -0.07036 -0.04265 0.01048 -0.06878 0.01664 -0.02488 -0.01114 0.03004 0.01478 0.01120 0.01674 -0.02113 -0.01861 -0.01786 -0.01767 -0.27426 -0.39571 0.35322 0.29925 -0.00568 -0.00154 -0.00262 -0.00050 0.00077 0.00002 0.00274 0.01424 0.00060 0.00053 -0.00074 0.00095 0.00077 0.00067 -0.00046 -0.00002 -0.00015 0.00014 -0.00424 -0.02479 0.01871 0.00175 -0.00666 0.00053 0.00010 0.00006 0.00002 0.00105 0.00076 -0.00124 -0.00009 0.00041 -0.00090 0.00030 0.00008 0.00006 0.00009 0.00005 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00618 -0.00266 -0.00088 0.00116 -0.00650 0.00573 -0.00361 0.00450 -0.00569 0.00602 0.00889 -0.02753 0.03364 0.03166 0.04488 0.03158 -0.00019 -0.06225 0.02498 -0.00776 -0.00063 -0.00675 0.00911 0.07411 0.02878 -0.00151 0.00007 -0.00569 -0.03394 0.00498 -0.02826 0.02882 -0.00173 0.00390 -0.01409 -0.01434 0.00298 0.01331 0.00359 0.00191 -0.01603 -0.01437 0.06177 -0.02751 -0.04834 -0.03044 -0.01218 -0.02409 0.01124 0.00562 -0.00300 0.00128 -0.00224 -0.00462 -0.00032 -0.00226 0.00082 0.00026 0.00010 -0.00008 0.00386 -0.00065 0.04223 0.01587 -0.00985 0.00063 -0.00072 0.00025 -0.85365 0.96375 -0.05531 -0.18945 -0.38278 -0.06244 -0.08308 -0.00612 -0.02217 0.07771 0.29333 -0.13608 -0.28711 -0.06937 0.06311 -0.03078 -0.07404 0.06447 -0.09788 -0.07803 0.12200 0.18300 0.06781 -0.18683 0.58733 -0.11503 0.23920 0.10320 -0.42637 0.21391 0.15501 0.08092 -0.14374 -0.17069 0.25552 0.02770 -0.00533 0.14115 -0.38952 -0.18070 -0.09534 -0.22063 0.01554 0.02715 -0.20047 0.07051 0.22092 -0.34369 -0.08235 -0.05994 -0.40224 0.23233 -0.03894 -0.41800 -0.08420 0.16802 0.05668 0.09316 -0.02813 -0.03337 -0.06261 -0.03041 0.05983 0.09865 0.02227 0.13323 0.12418 0.08461 -0.03895 -0.08126 0.21387 -0.05887 -0.22611 -0.09530 -0.07241 -0.11003 0.04286 -0.33306 0.10932 0.12996 -0.32757 -0.13097 -0.13989 0.08692 0.10332 -0.16387 -0.09085 -0.06442 -0.08239 -0.07489 0.16163 0.04578 0.02364 -0.01673 0.03383 -0.07424 -0.07454 -0.02173 -0.10679 -0.04991 -0.04749 0.00412 0.07684 0.05591 -0.06650 0.03177 -0.05995 -0.09671 -0.01754 -0.17801 0.01326 -0.34193 -0.34652 -0.76508 0.69963 0.35357 0.03321 0.00249 -0.59824 0.27770 0.00212 0.01696 0.07923 0.21910 -0.03724 1.29508 0.56854 0.41770 -0.27010 -0.08166 -0.77192 -0.37030 0.26048 -0.04886 -0.51719 0.38078 -0.00656 -0.01256 -0.36736 0.53469 -0.21646 -0.21102 0.25163 0.07361 -0.02017 0.08987 -0.34816 -0.24634 -0.02196 0.01512 -0.01626 -0.07468 -0.12158 -0.11193 -0.12584 -0.09451 -0.04808 -0.05772 0.01602 0.00960 0.04094 0.02652 0.02124 -0.06007 0.04352 0.24578 0.06422 -0.04387 -0.13200 -0.04837 -0.04178 -0.03751 0.00354 0.19296 -0.22552 -0.15820 -0.00131 0.02998 0.05173 0.00322 -0.00200 -0.00036 -0.01348 -0.07049 -0.00255 -0.00021 -0.00271 0.00437 0.00277 -0.00686 -0.00085 0.00013 -0.00009 -0.00031 -0.00627 -0.01653 0.00186 -0.00600 -0.00037 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.4417 -0.4968 -0.0510 1.5257 -141.5709 -159.4175 -138.7824 15.5733 5.1846 6.8903 5.0194 -12.8273 7.8079 15.5733 5.1846 6.8903 -370.4377 -0.8154 -4.4406 66.7844 -174.3767 -78.4514 -89.0001 -5.1344 3.6218 -46.0417 -32868.3450 -1385.7875 -587.3742 1462.4946 542.1833 50.2176 27.9069 47.4970 -0.8157 -6454.0119 -5617.7707 -282.1603 320.9024 -1.5156 41.6378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:18,16,14,12,10,8,6,5,7,9,11,13,15,23,17,21,22,20,19,3,4,2,1/CRV:14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:53OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8048643 0.0385625 0.0376126 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= 261 261 261 261 261 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 12665 LenP2D= 38821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.51D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 253 254 255 256 256 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1040.87675929627 -1041.09193086428 -0.215171568003 -1041.30857736225 -0.216646497975 -1038.97138153769 2.337195824563 -1041.18781872442 -2.216437186726 -1041.39820825963 -0.210389535218 -1041.39977498500 -0.001566725371 -1041.48664999761 -0.086875012601 -1041.50613934441 -0.019489346808 -1041.50826183961 -0.002122495198 -1041.50839521010 -0.000133370484 -1041.50840009481 -0.000004884718 -1041.50879134069 -0.000391245872 -1041.50878958821 0.000001752474 -1041.50879207714 -0.000002488932 -1041.50879194652 0.000000130620 -1041.50879215781 -0.000000211284 -1041.50879217752 -0.000000019709 -1041.50879217796 -0.000000000445 -1041.50879217794 0.000000000022 -1041.50879217796 -0.000000000026 -1041.50879218 21 1.037695602441e+03 -5.871066227648e+03 2.070204920039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.67199421e-01 -1.95451083e-01 -2.00743470e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024746773 0.012979618 -0.013131893 0.026661151 -0.050224703 0.015442256 0.021240890 -0.012817942 0.011725154 -0.027033814 0.053508694 -0.015474744 0.002973858 0.000041181 0.004652528 -0.004229883 0.000175277 -0.004634075 -0.001375934 -0.000714576 -0.006920789 -0.002398305 -0.000498580 0.010068121 -0.007379316 0.000307835 0.001516938 -0.000996536 -0.000743048 -0.011827003 -0.000743038 0.000082817 0.005010816 0.003791849 0.000953611 0.009315446 0.011352397 -0.000548938 -0.006466452 0.003057587 0.000079895 -0.005267514 0.002073920 -0.003091357 0.007495816 -0.002271078 -0.000322216 -0.000726417 0.002078045 -0.039890025 0.006367235 0.002987859 0.000030132 0.000287398 0.002641055 0.016732160 0.000606650 -0.010101517 0.035773088 -0.006969281 -0.004698618 -0.018927419 -0.002440531 0.007981193 -0.033419574 0.006001595 -0.003482623 0.033807504 -0.002156713 -0.000882432 -0.006112924 -0.005339719 -0.001025738 0.005950987 -0.005621530 0.000782315 0.006188643 0.005533800 0.001152647 -0.005960031 0.005492965 0.000583193 -0.005916419 0.005763217 0.000409023 0.006207224 0.005499297 -0.000361882 0.005895804 -0.005510479 0.000093086 -0.006082431 -0.005442984 0.000507479 -0.006063376 -0.005512806 0.000493423 0.006110430 -0.006089866 0.000330043 -0.005674481 0.005457642 0.000510120 0.006017119 0.004912300 -0.000105488 -0.006056452 0.005477240 0.001329062 0.006583164 0.006594628 -0.000590547 -0.006185994 -0.005058437 -0.000781345 0.005681815 -0.005740343 -0.003009603 -0.004855095 -0.003262839 -0.000426987 0.005846226 -0.006571422 0.000485351 -0.005856780 0.005881584 -0.000088889 0.006357671 0.005386264 0.001623403 0.009379182 0.004826419 -0.001232012 -0.006598476 -0.000525707 -0.001948495 0.005383861 -0.006144297 -0.001221212 -0.006105788 -0.005628892 0.007168818 0.000198389 -0.002930810 0.002045065 -0.005176714 0.005397397 0.001369833 0.005801277 0.004752907 -0.007017306 0.004820522 -0.003911222 0.017953244 -0.001449771 0.008357746 -0.015526538 -0.001601016 -0.008516592 0.053508694 0.010816136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1041.52870447888 -1041.52886321655 -0.000158737672 -1041.52885262154 0.000010595015 -1041.52886499786 -0.000012376325 -1041.52932538441 -0.000460386548 -1041.52932429284 0.000001091568 -1041.52932559550 -0.000001302656 -1041.52932584788 -0.000000252379 -1041.52932592225 -0.000000074371 -1041.52932592557 -0.000000003321 -1041.52932592562 -0.000000000049 -1041.52932592569 -0.000000000077 -1041.52932592571 -0.000000000017 -1041.52932593 13 1.036224723600e+03 -5.823929047270e+03 2.047629804675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833479 -18.827976 -18.774622 -18.771775 -10.012260 -10.012154 -10.011098 -10.003553 -9.942061 -9.935682 -9.920855 -9.908394 -9.898897 -9.893102 -9.889630 -9.887116 -9.885591 -9.885336 -9.884447 -9.883756 -9.883166 -9.882785 -9.877154 -1.017786 -1.012280 -0.964347 -0.960768 -0.788310 -0.747174 -0.731197 -0.721561 -0.707525 -0.689798 -0.670045 -0.655566 -0.638759 -0.614742 -0.593875 -0.571056 -0.548994 -0.538102 -0.537395 -0.523307 -0.514220 -0.508000 -0.505397 -0.495942 -0.477308 -0.435398 -0.424812 -0.422727 -0.415212 -0.411980 -0.400583 -0.390842 -0.386507 -0.382041 -0.380633 -0.378539 -0.376175 -0.370950 -0.363951 -0.357897 -0.349385 -0.348321 -0.346439 -0.339179 -0.333883 -0.332856 -0.326379 -0.320786 -0.317936 -0.307964 -0.301712 -0.293921 -0.289640 -0.284118 -0.283686 -0.280027 -0.276207 -0.274448 -0.271338 -0.269149 -0.252149 -0.248195 -0.227553 -0.225225 -0.220100 -0.154224 -0.048249 -0.034140 0.002649 0.007107 0.072837 0.076241 0.081630 0.084762 0.085710 0.091325 0.095988 0.101566 0.109031 0.110747 0.115699 0.120244 0.121177 0.134904 0.137683 0.143598 0.145831 0.149466 0.152148 0.153251 0.155709 0.159594 0.167598 0.168045 0.175157 0.175875 0.177708 0.181011 0.183043 0.187699 0.190659 0.193474 0.196709 0.198123 0.200509 0.207450 0.208046 0.214666 0.220090 0.223537 0.233282 0.234322 0.236962 0.240885 0.245153 0.246968 0.249084 0.255161 0.268122 0.272629 0.278907 0.280683 0.281047 0.295711 0.298632 0.301965 0.306895 0.309801 0.311319 0.314838 0.317269 0.321945 0.326490 0.329236 0.335096 0.337609 0.344137 0.349066 0.354237 0.359663 0.367445 0.371324 0.383209 0.387402 0.387959 0.388808 0.398414 0.405229 0.413572 0.417164 0.426392 0.433325 0.446292 0.448743 0.461915 0.463792 0.468744 0.472489 0.481023 0.485336 0.500715 0.502795 0.509879 0.515792 0.518719 0.522530 0.533321 0.535269 0.546341 0.552882 0.553445 0.561096 0.571079 0.594484 0.616092 0.624059 0.639344 0.662105 0.678768 0.695658 0.708427 0.721487 0.732569 0.745735 0.780044 0.798330 0.812943 0.825775 0.837108 0.856592 0.865168 0.873691 0.885450 0.901914 0.911174 0.924074 0.925680 0.941435 0.948040 0.959034 0.964500 0.971146 0.987543 0.992370 0.995489 1.001554 1.005637 1.015170 1.023438 1.025931 1.053231 1.058708 1.077104 1.080147 1.085578 1.091626 1.096993 1.113518 1.115941 1.130885 1.134171 1.149621 1.158409 1.160638 1.170975 1.175731 1.180825 1.182180 1.184250 1.194798 1.218767 1.259881 1.266774 1.288610 1.330127 1.357219 1.386999 1.441435 1.504930 1.569961 1.627975 1.680199 1.705518 1.769232 22.281842 22.486155 22.501629 22.528165 22.535698 22.561938 22.579560 22.585877 22.608070 22.628461 22.644502 22.656853 22.664834 22.668918 22.679954 22.688150 22.692997 22.695098 22.727364 41.464120 41.498867 41.524115 41.557453 29.116119 29.115938 29.116743 29.117006 15.956120 15.954256 15.955434 15.954581 15.953230 15.952589 15.956808 15.958033 15.958016 15.958048 15.958090 15.958100 15.958106 15.958936 15.958137 15.958144 15.958213 15.958165 15.957730 2.569414 2.565919 2.660330 2.667010 1.683773 1.459724 1.375890 1.411073 1.444221 1.465447 1.558458 1.739903 1.488056 1.526005 1.627992 1.551501 1.661930 1.722183 1.533896 1.283911 1.211411 1.237812 1.245391 1.594280 1.610175 0.873360 0.885669 1.208170 1.318763 1.006277 1.520073 1.150558 1.445049 1.610839 1.410478 2.299579 1.257753 1.083303 1.211870 1.325724 1.215145 1.530020 2.208597 1.551801 1.829334 1.948594 1.187657 1.520104 1.236802 1.118801 1.203075 1.091884 1.219022 1.440430 1.079283 1.196913 1.047921 1.168364 1.030840 1.006682 1.645568 1.876748 2.335903 1.831511 2.441650 2.132483 1.711452 2.181515 1.519690 1.521613 1.644529 1.570983 1.737993 1.069253 1.022784 0.961498 1.021019 1.170330 1.165640 1.771258 1.203277 1.146232 1.316447 1.212645 1.198375 1.051027 1.400724 1.001044 1.018558 1.712072 2.091624 1.355901 1.103092 1.330759 1.217537 1.283408 1.388894 0.838787 1.370620 1.153676 1.466216 1.221992 1.134306 1.144422 1.122919 1.664668 1.402874 1.360223 1.524712 1.353208 1.561273 1.359611 1.691192 1.552111 1.391735 1.674145 1.658842 1.379409 1.448036 1.437100 1.742205 2.137996 1.264688 1.856298 1.310376 1.093568 1.107279 1.094952 1.278381 1.484210 1.395222 1.899360 1.560662 1.789352 1.548722 1.854357 2.029274 1.947082 1.532138 1.675239 1.724426 1.720882 1.993954 1.588104 1.590675 2.239888 1.826476 2.306597 1.947765 2.420142 1.592162 2.277306 1.863434 2.063103 2.169641 2.022579 2.459313 2.636277 2.182722 2.094358 2.657121 1.937755 2.790734 2.496920 2.160215 2.062974 2.609410 2.214669 2.070927 1.574326 1.686922 1.652930 2.239976 1.981983 2.078325 1.979735 2.200151 2.179534 2.429845 2.249203 2.401021 2.449428 2.500818 2.584257 2.646942 2.449962 2.386995 2.537254 2.986561 2.867832 2.385369 2.921902 2.995097 2.636652 3.060655 2.825529 3.031657 2.909562 3.059077 2.969342 2.680730 2.999661 2.976149 2.775183 2.856250 2.876972 2.956105 2.724041 3.030811 3.051676 2.508389 2.964078 2.811540 2.740932 2.591816 2.742063 2.822349 2.678344 2.603150 2.627540 2.690448 2.606870 2.834780 2.635504 2.580282 2.594868 2.591679 2.573019 2.571371 2.595622 2.627828 2.835341 2.699609 2.749102 2.733819 2.887164 2.782406 2.809293 2.841932 2.872953 4.939662 5.131991 5.157311 5.180424 57.414804 57.416909 57.405377 57.417333 57.408530 57.417313 57.392165 57.415066 57.411792 57.407145 57.401530 57.394693 57.385878 57.383524 57.379093 57.374087 57.374974 57.371262 57.387127 105.848316 105.843731 105.844223 105.840115 1.036224723600D+03 PT7170S 2017-07-25T11:16:10.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13227 0.85944 0.95120 0.88452 1.07902 1.13144 1.26008 0.24655 0.33587 0.46321 1.13249 0.85914 0.97885 0.85022 1.20991 1.15420 1.01912 0.35552 0.23209 0.33637 1.13230 0.85941 0.95377 0.88907 1.09210 1.13761 1.23267 0.27660 0.35970 0.43598 1.13250 0.85914 0.97996 0.84979 1.20286 1.16449 1.01241 0.35626 0.25888 0.33846 1.17427 0.81419 0.72482 0.60412 0.86813 0.92160 0.88338 0.04912 0.21630 0.14167 1.17427 0.81418 0.72476 0.60372 0.86820 0.92064 0.88434 0.04997 0.21786 0.14351 1.17426 0.81419 0.72528 0.60386 0.86574 0.92304 0.88534 0.04960 0.22029 0.13872 1.17426 0.81419 0.72505 0.60309 0.86904 0.92116 0.88368 0.05128 0.22321 0.13916 1.17426 0.81419 0.72481 0.60647 0.86459 0.92433 0.88494 0.04865 0.21468 0.14009 1.17427 0.81419 0.72520 0.60249 0.86872 0.92098 0.88326 0.04937 0.21683 0.13906 1.17426 0.81419 0.72438 0.60815 0.86313 0.92351 0.88735 0.03752 0.20094 0.14387 1.17427 0.81419 0.72540 0.60195 0.86903 0.92091 0.88380 0.04688 0.21591 0.13958 1.17427 0.81417 0.72613 0.60764 0.85632 0.93109 0.88529 0.03173 0.23935 0.13020 1.17427 0.81421 0.72630 0.59606 0.86820 0.92008 0.88352 0.03949 0.19953 0.13925 1.17418 0.81417 0.71898 0.68343 0.86399 0.94690 0.89981 0.04578 0.30936 0.14732 1.17426 0.81425 0.72600 0.58818 0.86375 0.92272 0.88785 0.04352 0.20407 0.14580 1.17427 0.81383 0.74571 0.38046 0.89207 0.90535 0.83330 -0.00686 -0.22430 0.17623 1.17422 0.81433 0.72676 0.66923 0.88955 0.92261 0.91052 0.15970 0.23215 0.20173 1.17440 0.81372 0.77046 0.37287 0.89642 0.83026 0.82817 0.12125 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0.85799 0.91676 0.87746 0.05114 0.21260 0.13950 1.17431 0.81421 0.72355 0.61864 0.85922 0.91412 0.87745 0.05002 0.20785 0.14271 1.17430 0.81421 0.72329 0.62163 0.85648 0.91679 0.87993 0.04072 0.20250 0.13783 1.17431 0.81422 0.72385 0.61786 0.85976 0.91397 0.87721 0.04656 0.20160 0.14350 1.17432 0.81419 0.72472 0.62376 0.84616 0.92329 0.87769 0.03580 0.24119 0.13026 1.17432 0.81423 0.72487 0.61181 0.85875 0.91367 0.87664 0.04166 0.19975 0.13776 1.17424 0.81419 0.71676 0.70119 0.84817 0.94478 0.88753 0.04654 0.31485 0.14552 1.17431 0.81428 0.72448 0.60701 0.85285 0.91630 0.87940 0.04502 0.19809 0.14487 1.17432 0.81389 0.74375 0.40440 0.88456 0.88947 0.83195 -0.00856 -0.23068 0.17321 1.17427 0.81436 0.72498 0.68413 0.87992 0.91570 0.90279 0.16185 0.23354 0.20512 1.17448 0.81373 0.77030 0.42616 0.87206 0.82239 0.81954 0.11034 0.06880 0.17528 1.17455 0.81373 0.78559 0.39267 0.85565 0.88572 0.75267 0.14363 0.11664 0.17000 1.17452 0.81383 0.78021 0.34017 0.87026 0.82781 0.80810 0.03264 -0.02500 0.14268 1.17455 0.81383 0.78902 0.34209 0.85828 0.88507 0.75292 0.09820 0.03309 0.15511 1.17429 0.81405 0.74113 0.57402 0.90798 0.89173 0.84946 0.19844 0.08097 0.24425 0.51383 0.29025 0.51385 0.29244 0.51391 0.29290 0.51386 0.29154 0.51378 0.28898 0.51389 0.29339 0.51385 0.29313 0.51386 0.29232 0.51355 0.28472 0.51374 0.29245 0.51378 0.29397 0.51381 0.29443 0.51324 0.27827 0.51388 0.29824 0.51366 0.29669 0.51365 0.29701 0.51268 0.25028 0.51507 0.27875 0.51353 0.29873 0.51355 0.29888 0.51178 0.28298 0.50701 0.21067 0.51417 0.29112 0.51418 0.29095 0.51141 0.27350 0.51096 0.27932 0.51096 0.27945 0.50553 0.23423 0.47850 0.14776 0.47936 0.14835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.338853 -0.156148 -0.360503 -0.178521 -0.386354 -0.386053 -0.386231 -0.384996 -0.389347 -0.382079 -0.367680 -0.372848 -0.391385 -0.353464 -0.593775 -0.356626 0.323707 -0.696650 -0.053082 -0.090838 0.234779 0.097827 -0.476330 0.195920 0.193706 0.193192 0.194597 0.197241 0.192727 0.193018 0.193822 0.201728 0.193810 0.192249 0.191764 0.208489 0.187880 0.189648 0.189336 0.237033 0.206177 0.187743 0.187566 0.205247 0.282317 0.194705 0.194866 0.215086 0.209719 0.209591 0.260243 0.373734 0.372297 0.00000 4.65340509e-01 -2.36971101e-01 5.69793816e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1828 -0.6023 0.1448 1.3352 -137.1094 -159.4549 -140.1599 16.6559 4.5471 9.7765 8.4654 -13.8802 5.4148 16.6559 4.5471 9.7765 -402.4034 1.5915 -2.2078 62.9305 -183.5460 -73.7525 -78.9060 -4.0810 4.3476 -61.8352 -33057.6249 -1413.7611 -598.1401 1592.8982 590.0797 3.2849 95.4814 32.4187 43.4362 -6591.0795 -5834.9793 -290.5515 444.5827 0.0610 23.4802 0 -1041.5293259 5.223E-9 2.282E-6 6.2937945,-10.3195958,4.0258013,12.3832714,3.3806423,7.2686055 C01 [X(C19H30O4)] 0.4653405 -0.2369711 0.0569794 @ -0.000000925 0.000000104 -0.000004843 0.000001015 -0.000001760 0.000004101 0.000002129 0.000003483 0.000002584 -0.000000515 0.000002669 -0.000006979 0.000001199 -0.000000686 0.000000185 -0.000000537 0.000000588 0.000000556 -0.000000677 0.000001339 -0.000000800 0.000000165 -0.000001320 0.000001208 -0.000000023 0.000000162 -0.000000777 -0.000000538 -0.000000451 0.000000742 -0.000000541 0.000002221 -0.000000759 0.000000880 -0.000001840 0.000001748 0.000001016 0.000000316 -0.000001786 -0.000000263 -0.000001289 0.000001881 -0.000000154 0.000006519 0.000002024 0.000000323 -0.000002474 0.000002250 -0.000004217 -0.000003703 0.000003332 -0.000000693 -0.000002166 0.000002467 0.000007032 0.000002058 -0.000007587 -0.000001853 0.000006609 -0.000000909 -0.000002339 -0.000001485 -0.000001514 -0.000000901 -0.000003503 -0.000003274 0.000001794 0.000002387 -0.000002304 0.000000149 -0.000001858 0.000001326 0.000000061 -0.000001607 -0.000001371 -0.000000095 0.000001890 -0.000000413 -0.000000296 0.000000774 0.000002834 -0.000000096 0.000001718 0.000001849 -0.000000358 0.000002711 -0.000000720 0.000000379 -0.000002477 -0.000000964 0.000000205 -0.000002602 0.000001885 0.000000386 -0.000000989 0.000000748 0.000000182 -0.000000935 -0.000002048 -0.000000429 0.000000033 0.000003527 0.000000074 0.000000987 0.000000074 -0.000000759 0.000002760 0.000000340 -0.000000849 0.000003985 -0.000000798 0.000000005 -0.000003445 0.000002596 0.000000474 -0.000003191 -0.000000448 0.000000431 -0.000000559 0.000000077 0.000000015 0.000000595 -0.000004108 -0.000000416 -0.000000580 0.000004116 0.000000136 0.000000108 0.000000669 -0.000001183 0.000005331 -0.000004335 -0.000001166 0.000003256 -0.000001269 0.000000635 -0.000003843 0.000000049 0.000000126 -0.000004354 0.000003461 0.000000841 -0.000003220 0.000002241 -0.000000164 -0.000001289 0.000004308 -0.000000019 -0.000000643 0.000001394 -0.000000525 -0.000001115 -0.000002373 0.000002037 0.000001450 -0.000004816 -0.000001157 -0.000000668 0.000000622 292.2008999999998 AuxInfo=1/0/N:18,16,14,12,10,8,6,5,7,9,11,13,15,23,17,21,22,20,19,3,4,2,1/CRV:14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:53OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000100659 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:18,16,14,12,10,8,6,5,7,9,11,13,15,23,17,21,22,20,19,3,4,2,1/CRV:14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:53OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1253.inp" -scrdir="/scratch/" chk=000100659-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 000100659 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000048 0.077608 0.022810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.989549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.5452217459 290 672 290 88 88 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 53 53 53 1.00e+00 60 F C19H30O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:18,16,14,12,10,8,6,5,7,9,11,13,15,23,17,21,22,20,19,3,4,2,1/CRV:14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:53OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8048644 0.0385625 0.0376126 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= 19701 NPrTT= 98476 LenC2= 12665 LenP2D= 38821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.51D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 255 255 256 256 256 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1040.91280558338 -1041.10771067200 -0.194905088626 -1041.24515278828 -0.137442116274 -1040.27897092036 0.966181867918 -1041.44953923175 -1.170568311394 -1041.49244695140 -0.042907719650 -1041.51778364983 -0.025336698428 -1041.52838641475 -0.010602764923 -1041.52911232023 -0.000725905481 -1041.52918665793 -0.000074337701 -1041.52924232944 -0.000055671510 -1041.52923840153 0.000003927913 -1041.52924278747 -0.000004385935 -1041.52924319646 -0.000000408995 -1041.52924322838 -0.000000031914 -1041.52924325110 -0.000000022723 -1041.52924325269 -0.000000001591 -1041.52924325270 -0.000000000009 -1041.52924325274 -0.000000000040 -1041.52924325 19 1.036225203837e+03 -5.823930064070e+03 2.047630395234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825974. IVT= 274924 IEndB= 274924 NGot= 939524096 MDV= 49019063 LenX= 49019063 LenY= 48934522 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= 42195 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566712. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 9.44D+02 1.96D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.48D+02 2.26D+00. 159 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 4.92D-01 6.26D-02. 156 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.46D-04 1.51D-03. 77 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.15D-08 1.63D-05. 10 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 5.58D-12 2.34D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 2.06D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 722 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.131 -8.462 231.874 21.048 -5.479 162.607 353.396 -82.836 688.905 47.671 -49.772 277.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4228.500S 2017-07-25T11:34:29.000+02:00 -18.83347 -18.82797 -18.77462 -18.77177 -10.01225 -10.01214 -10.01109 -10.00354 -9.94204 -9.93567 -9.92085 -9.90839 -9.89889 -9.89310 -9.88963 -9.88711 -9.88559 -9.88533 -9.88444 -9.88375 -9.88316 -9.88278 -9.87715 -1.01778 -1.01228 -0.96434 -0.96077 -0.78830 -0.74717 -0.73119 -0.72156 -0.70752 -0.68980 -0.67004 -0.65556 -0.63876 -0.61474 -0.59387 -0.57105 -0.54899 -0.53810 -0.53739 -0.52331 -0.51422 -0.50800 -0.50540 -0.49594 -0.47731 -0.43539 -0.42481 -0.42272 -0.41521 -0.41198 -0.40058 -0.39084 -0.38650 -0.38204 -0.38063 -0.37854 -0.37617 -0.37095 -0.36395 -0.35789 -0.34938 -0.34832 -0.34643 -0.33918 -0.33388 -0.33285 -0.32638 -0.32078 -0.31793 -0.30796 -0.30171 -0.29392 -0.28964 -0.28412 -0.28368 -0.28003 -0.27621 -0.27445 -0.27134 -0.26915 -0.25214 -0.24819 -0.22755 -0.22522 -0.22010 -0.15422 -0.04825 -0.03413 0.00266 0.00712 0.07284 0.07625 0.08167 0.08477 0.08571 0.09133 0.09599 0.10157 0.10903 0.11076 0.11571 0.12025 0.12118 0.13491 0.13769 0.14360 0.14583 0.14947 0.15215 0.15326 0.15571 0.15960 0.16760 0.16805 0.17516 0.17588 0.17771 0.18101 0.18305 0.18770 0.19066 0.19348 0.19672 0.19813 0.20051 0.20746 0.20806 0.21467 0.22009 0.22355 0.23329 0.23435 0.23699 0.24093 0.24519 0.24697 0.24910 0.25519 0.26814 0.27265 0.27893 0.28069 0.28105 0.29572 0.29864 0.30197 0.30690 0.30981 0.31133 0.31484 0.31727 0.32196 0.32650 0.32925 0.33511 0.33762 0.34415 0.34909 0.35425 0.35970 0.36747 0.37136 0.38325 0.38741 0.38796 0.38883 0.39842 0.40524 0.41358 0.41717 0.42640 0.43333 0.44630 0.44875 0.46191 0.46378 0.46875 0.47251 0.48103 0.48534 0.50072 0.50282 0.50988 0.51580 0.51873 0.52253 0.53332 0.53528 0.54635 0.55289 0.55345 0.56110 0.57108 0.59450 0.61607 0.62407 0.63934 0.66211 0.67876 0.69565 0.70842 0.72149 0.73258 0.74574 0.78005 0.79834 0.81294 0.82579 0.83711 0.85660 0.86517 0.87370 0.88546 0.90191 0.91119 0.92410 0.92568 0.94144 0.94805 0.95904 0.96450 0.97115 0.98755 0.99238 0.99550 1.00156 1.00564 1.01518 1.02345 1.02593 1.05323 1.05870 1.07714 1.08015 1.08558 1.09165 1.09701 1.11352 1.11595 1.13090 1.13417 1.14963 1.15843 1.16064 1.17098 1.17574 1.18083 1.18218 1.18426 1.19480 1.21878 1.25988 1.26679 1.28863 1.33014 1.35722 1.38702 1.44145 1.50494 1.56996 1.62799 1.68020 1.70552 1.76921 22.28185 22.48616 22.50164 22.52817 22.53571 22.56194 22.57957 22.58588 22.60808 22.62847 22.64451 22.65686 22.66484 22.66892 22.67996 22.68816 22.69300 22.69511 22.72738 41.46413 41.49887 41.52411 41.55745 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.338891 -0.156141 -0.360529 -0.178521 -0.386333 -0.386021 -0.386191 -0.384972 -0.389330 -0.382049 -0.367637 -0.372828 -0.391421 -0.353423 -0.593643 -0.356616 0.323862 -0.696645 -0.053013 -0.090975 0.234771 0.097763 -0.476332 0.195907 0.193693 0.193177 0.194582 0.197225 0.192709 0.193005 0.193809 0.201714 0.193798 0.192235 0.191750 0.208476 0.187860 0.189638 0.189323 0.237024 0.206176 0.187729 0.187551 0.205207 0.282302 0.194697 0.194856 0.215084 0.209716 0.209587 0.260253 0.373729 0.372298 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C 0.034839 -0.156141 0.011769 -0.178521 0.003267 0.001738 0.003744 0.001843 0.006182 0.001937 0.028699 0.006133 0.051778 0.021857 -0.106134 0.032937 0.323862 -0.062257 -0.053013 -0.090975 0.234771 0.097763 -0.216079 0.00000 4.63958826e-01 -2.43666105e-01 3.59942271e-02 2.86130720e+02 -8.46187040e+00 2.31874372e+02 2.10479382e+01 -5.47888700e+00 1.62607292e+02 -9.1857 -1.5634 -0.0019 0.0007 0.0011 3.5028 8.5643 14.0621 21.2562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3629 12.7317 20.7849 27.5100 41.5378 43.8734 57.1825 72.0275 75.5465 78.7813 92.4818 99.3108 110.7473 126.4098 129.3037 138.0263 152.8293 155.7469 162.3791 176.5256 219.0098 226.6379 263.8438 295.5625 302.6375 320.2045 328.7802 352.3261 378.9631 392.8978 405.2910 408.0860 427.8756 451.9155 472.4577 491.9616 495.7449 501.9387 557.4573 623.1016 658.4685 690.6122 719.8355 721.8025 724.7349 729.3612 738.8629 742.6630 765.5370 798.4779 811.8123 836.1773 865.7239 873.5700 887.6713 910.9766 947.5045 953.2884 979.3569 984.9058 995.6637 1005.3937 1029.2478 1031.0346 1033.6468 1058.1799 1073.1581 1076.6726 1080.4514 1081.7998 1083.7143 1086.1834 1123.2429 1123.4559 1155.6509 1180.7624 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