Gaussian 09 GINC-KIMIK2023 CBGUSER 000180358 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1928999999998 0 1 AuxInfo=1/0/N:21,22,23,13,19,11,14,9,10,18,20,7,12,8,16,15,17,6,5,4,2,3,1/E:(1,2,3)/CRV:7.3,13.3,15.3,16.3,20.1,21.1/rA:49OO1OO1NNCCCCCC3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s4s6s12;s1;s6;s18;s3s19;s17;s17;s17;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19927.inp" -scrdir="/scratch/" chk=000180358.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 15 17 15 6 20 16 7 8 15 16 18 9 11 24 10 12 25 10 26 27 28 29 13 30 31 14 16 14 32 33 34 21 22 23 19 35 36 20 37 38 39 40 41 42 43 44 45 46 47 48 49 1.371 1.4962 1.2168 1.4052 1.475 1.2204 1.5001 1.4983 1.4064 1.4461 1.4957 1.5482 1.5418 1.1181 1.5496 1.5164 1.1193 1.544 1.1042 1.1012 1.103 1.1028 1.5343 1.1077 1.1128 1.3431 1.4915 1.4981 1.1141 1.1117 1.0984 1.5201 1.5284 1.5199 1.5416 1.1115 1.1119 1.5305 1.1047 1.1037 1.1022 1.1004 1.1039 1.0938 1.0995 1.0954 1.1005 1.0943 1.1041 1.0937 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 7 7 8 3 3 16 5 5 5 9 9 11 5 5 5 10 10 12 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 13 13 30 8 8 14 11 11 11 14 14 32 12 12 13 1 1 2 4 4 6 1 1 1 21 21 22 6 6 6 19 19 35 18 18 18 20 20 37 3 3 3 19 19 39 17 17 17 41 41 42 17 17 17 44 44 45 17 17 17 47 47 48 1 3 5 5 5 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 17 20 8 15 15 16 18 18 9 11 24 11 24 24 10 12 25 12 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 14 16 16 14 32 33 32 33 33 13 34 34 2 5 5 6 12 12 21 22 23 22 23 23 19 35 36 35 36 36 20 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 120.4487 108.9032 108.2035 120.2807 120.9242 115.233 107.8 117.6622 101.942 111.9038 108.1462 113.4806 111.8719 109.2386 103.2719 109.942 108.0083 112.851 111.6002 110.8054 106.4117 110.0829 111.6435 110.4714 111.7172 106.5629 106.5532 110.9991 110.279 111.9091 110.9411 106.2197 115.1555 108.7877 108.5867 108.8986 109.6505 105.3032 125.304 116.6499 117.8463 115.8173 109.6935 108.0634 108.268 109.322 105.1528 126.9593 119.2578 113.7584 125.2152 108.9543 125.6236 116.8571 123.8545 118.5532 107.7238 99.6712 108.5309 112.6379 113.8254 113.26 105.7114 107.4507 111.0136 111.6293 113.2462 107.6715 104.3469 111.425 111.2255 111.5644 111.9544 106.4396 106.8941 106.9258 103.0511 113.4984 114.5544 110.9835 110.9091 111.8113 111.5689 107.428 107.2861 107.6131 111.2203 110.5902 111.0066 107.6278 108.3442 107.9173 110.8375 111.7484 111.7435 107.5092 106.5823 108.1803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D143 D144 D145 D146 17 17 15 15 15 20 20 6 6 6 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 3 3 18 18 3 3 3 16 16 16 5 5 5 11 11 11 24 24 24 5 5 5 9 9 9 24 24 24 5 5 5 12 12 12 25 25 25 5 5 10 10 25 25 7 7 7 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 8 8 16 16 8 8 14 14 11 11 32 32 33 33 1 1 1 22 22 22 23 23 23 1 1 1 21 21 21 23 23 23 1 1 1 21 21 21 22 22 22 6 6 6 35 35 35 36 36 36 18 18 18 37 37 37 38 38 38 1 1 1 1 1 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 17 17 17 6 6 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 5 21 22 23 16 18 19 39 40 9 11 24 9 11 24 10 12 25 10 12 25 1 2 1 2 4 12 4 12 19 35 36 19 35 36 10 26 27 10 26 27 10 26 27 13 30 31 13 30 31 13 30 31 9 28 29 9 28 29 9 28 29 14 16 14 16 14 16 8 28 29 8 28 29 8 28 29 14 32 33 14 32 33 14 32 33 13 34 13 34 4 6 4 6 12 34 12 34 12 34 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 20 37 38 20 37 38 20 37 38 3 39 40 3 39 40 3 39 40 13.4008 -171.5923 59.1852 176.8551 -64.484 107.3804 -26.2767 18.6059 -103.2644 139.6848 -37.7589 83.8406 -155.7945 177.3099 -61.0906 59.2743 33.8823 -86.783 152.202 178.545 57.8797 -63.1353 167.2472 -17.7713 26.7599 -158.2587 -159.8728 29.5662 -30.9276 158.5114 23.1801 -96.1479 146.3599 -109.1815 131.4906 13.9984 26.1715 -93.5566 148.3038 -94.3329 145.939 27.7995 141.5075 21.7794 -96.3602 -69.8384 167.6326 53.5207 44.8588 -77.6703 168.2178 170.4358 47.9067 -66.2052 -15.7868 -137.8631 104.6988 102.8772 -19.1991 -136.6373 -131.5733 106.3505 -11.0877 55.5751 -119.1577 -59.1278 126.1394 174.8946 0.1618 -6.5638 114.9355 -126.6228 112.9117 -125.5891 -7.1473 -128.6494 -7.1502 111.2916 63.9336 -58.9553 -173.0824 -173.5968 63.5143 -50.6127 -58.8593 178.2519 64.1248 5.2376 -176.683 179.9133 -2.0072 127.343 -62.8042 -47.7965 122.0563 -52.5703 129.2604 71.0661 -107.1032 -174.8898 6.9409 51.812 171.6954 -67.7301 -57.1155 62.7679 -176.6576 172.2008 -67.9159 52.6586 54.2904 -65.2407 175.0042 168.2233 48.6922 -71.0628 -60.8078 179.6611 59.9061 64.4532 -175.6512 -54.2684 -55.4808 64.4147 -174.2024 174.1434 -65.961 55.4219 -11.2153 109.3089 -132.101 105.3144 -134.1613 -15.5712 -132.968 -12.4438 106.1463 -3.7111 113.9231 -117.1784 -124.1421 -6.5079 122.3906 116.6876 -125.6782 3.2203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 16593 LenP2D= 52386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.12D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00180 0.00288 0.00322 0.00444 0.00500 0.00512 0.00595 0.00675 0.00954 0.01147 0.01193 0.01415 0.01703 0.01727 0.01812 0.01950 0.02174 0.02887 0.03064 0.03381 0.03561 0.03669 0.03911 0.03963 0.04114 0.04355 0.04645 0.04834 0.04968 0.05122 0.05201 0.05233 0.05347 0.05481 0.05585 0.05632 0.05663 0.05672 0.05684 0.05744 0.05841 0.05884 0.06341 0.06579 0.06773 0.06837 0.06928 0.07177 0.07346 0.07544 0.08065 0.08152 0.08276 0.08493 0.08781 0.09019 0.09287 0.09801 0.10014 0.10190 0.11153 0.11403 0.12662 0.15404 0.15608 0.15883 0.15985 0.15992 0.16001 0.16007 0.16027 0.16073 0.16108 0.16291 0.16681 0.16869 0.17678 0.19130 0.19946 0.21433 0.21661 0.22434 0.23289 0.24575 0.25068 0.25503 0.25718 0.25783 0.26734 0.27365 0.27593 0.28039 0.28316 0.28696 0.29398 0.29474 0.30307 0.30445 0.30546 0.30667 0.31237 0.31338 0.31699 0.31962 0.32002 0.32206 0.32274 0.32398 0.32427 0.32591 0.32705 0.32839 0.33083 0.33223 0.33272 0.33306 0.33330 0.33366 0.33391 0.33529 0.33580 0.33594 0.33695 0.33725 0.33851 0.33959 0.34175 0.34271 0.34361 0.34404 0.34719 0.35892 0.40894 0.42322 0.47725 0.48412 0.53968 0.64843 0.84591 0.95554 RFO step: Lambda=-1.19834321D-08. 1 2 3 0.00370738 0.00001158 0.00000000 0.00000818 0.00000167 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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0.00179 0.00207 0.00196 0.00200 2.65322 2.87379 2.39094 2.81663 2.80588 2.42037 2.80277 2.80691 2.60530 2.62049 2.80493 2.93385 2.93490 2.08502 2.96076 2.90714 2.07451 2.95538 2.08586 2.08752 2.08303 2.08342 2.93957 2.09511 2.08993 2.58270 2.83239 2.87481 2.10104 2.08982 2.07683 2.91480 2.90964 2.91359 2.93604 2.08622 2.08648 2.91666 2.08292 2.08335 2.09278 2.08088 2.08760 2.08937 2.08144 2.08692 2.08600 2.08813 2.08095 2.08986 2.08799 2.09791 1.77792 1.92944 2.12098 2.18033 2.09163 1.92881 2.17225 1.77580 1.93552 1.89845 1.99636 1.96271 1.89139 1.79659 1.91174 1.90512 1.99506 1.94207 1.90900 1.84503 1.90920 1.94615 1.92392 1.96073 1.87889 1.85507 1.92462 1.91682 1.95970 1.93744 1.87074 2.02279 1.88707 1.88225 1.88383 1.91512 1.86680 2.14439 2.09549 2.03942 2.05349 1.89549 1.87813 1.89580 1.88968 1.83978 2.21859 2.02962 2.03465 2.19685 1.91735 2.16888 2.05292 2.16533 2.06444 1.90530 1.77634 1.91260 1.93803 1.97083 1.95041 1.81208 1.92431 1.90237 1.97409 1.96340 1.88610 1.79994 1.95743 1.92767 1.95824 1.92208 1.89738 1.81397 1.91728 1.84161 1.95365 1.99743 1.93161 1.91966 1.91034 1.93620 1.89123 1.90842 1.89729 1.92854 1.92148 1.91697 1.90227 1.89626 1.89782 1.93108 1.91127 1.92715 1.90286 1.90112 1.88970 0.17737 -2.98005 1.01831 3.06793 -1.14842 3.05449 -0.51190 0.70410 -1.38889 2.81166 -0.65433 1.47594 -2.72888 2.81383 -1.33908 0.73928 0.53746 -1.59154 2.60193 -2.94416 1.21002 -0.87969 2.99456 -0.16255 0.22806 -2.92905 2.78978 -0.38431 0.13540 -3.03869 0.10591 -2.01361 2.20196 2.79905 0.67953 -1.38809 0.48836 -1.58293 2.62401 -1.59940 2.61250 0.53625 2.51655 0.44526 -1.63100 -1.13337 3.03325 1.02041 0.86241 -1.25416 3.01618 3.06721 0.95064 -1.06220 -0.19071 -2.31897 1.90640 1.88099 -0.24727 -2.30508 -2.22908 1.92584 -0.13197 0.96356 -2.08038 -1.04170 2.19754 3.05089 0.00695 -0.18636 1.91943 -2.27005 1.87512 -2.30227 -0.20856 -2.31264 -0.20685 1.88685 1.05964 -1.10165 -3.08508 -3.10525 1.01665 -0.96678 -1.07685 3.04505 1.06162 0.09478 -3.07539 -3.14153 -0.02852 2.47046 -0.63637 -0.57921 2.59714 -0.89976 2.27049 1.26138 -1.85156 -3.03232 0.13792 0.93733 3.01328 -1.17629 -1.00734 1.06861 -3.12095 3.06937 -1.13787 0.95575 1.03973 -1.06241 3.13150 3.06559 0.96345 -1.12583 -0.99987 -3.10201 1.09189 1.13937 -3.04591 -0.96669 -0.98857 1.10934 -3.09463 3.09476 -1.09052 0.98869 0.32717 2.43762 -1.72620 2.41306 -1.75967 0.35969 -1.72698 0.38347 2.50283 -0.65032 1.41784 -2.64964 -2.76022 -0.69207 1.52364 1.40698 -2.80805 -0.59234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.021429 0.003709 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.981102e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 15 17 15 6 20 16 7 8 15 16 18 9 11 24 10 12 25 10 26 27 28 29 13 30 31 14 16 14 32 33 34 21 22 23 19 35 36 20 37 38 39 40 41 42 43 44 45 46 47 48 49 1.404 1.5208 1.2652 1.4907 1.4848 1.2808 1.4832 1.4854 1.3787 1.3868 1.4844 1.5525 1.5531 1.1033 1.5667 1.5384 1.0978 1.5639 1.1038 1.1047 1.1023 1.1025 1.5556 1.1087 1.1059 1.3667 1.4988 1.5213 1.1118 1.1059 1.099 1.5424 1.5397 1.5418 1.5536 1.104 1.1041 1.5434 1.1022 1.1025 1.1075 1.1012 1.1047 1.1057 1.1015 1.1043 1.1039 1.105 1.1012 1.1059 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 7 7 8 3 3 16 5 5 5 9 9 11 5 5 5 10 10 12 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 13 13 30 8 8 14 11 11 11 14 14 32 12 12 13 1 1 2 4 4 6 1 1 1 21 21 22 6 6 6 19 19 35 18 18 18 20 20 37 3 3 3 19 19 39 17 17 17 41 41 42 17 17 17 44 44 45 17 17 17 47 47 48 1 3 5 5 5 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 17 20 8 15 15 16 18 18 9 11 24 11 24 24 10 12 25 12 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 14 16 16 14 32 33 32 33 33 13 34 34 2 5 5 6 12 12 21 22 23 22 23 23 19 35 36 35 36 36 20 37 38 37 38 38 19 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 120.1985 101.8899 110.5473 121.5216 124.9237 119.7975 110.5245 124.4522 101.7435 110.8988 108.7737 114.3813 112.4566 108.3689 102.9372 109.5271 109.1587 114.3153 111.2723 109.375 105.7113 109.388 111.5073 110.2317 112.3431 107.6524 106.288 110.2729 109.8234 112.2847 111.0074 107.1849 115.8948 108.1195 107.8462 107.9366 109.7289 106.9613 122.8662 120.0477 116.8626 117.6474 108.6021 107.611 108.6279 108.2721 105.4129 127.1076 116.2947 116.5791 125.8712 109.8554 124.2668 117.6356 124.0686 118.2668 109.1651 101.7781 109.5821 111.0398 112.9236 111.7494 103.8227 110.2377 109.0095 113.1281 112.4697 108.0756 103.1078 112.1552 110.4528 112.2092 110.1226 108.7181 103.9318 109.8581 105.5125 111.9355 114.4474 110.6701 109.9866 109.4532 110.9378 108.3598 109.3468 108.705 110.4965 110.0931 109.8324 108.9941 108.6479 108.7368 110.6447 109.5074 110.4165 109.0269 108.9247 108.2719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 17 17 15 15 15 20 20 6 6 6 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 3 3 18 18 3 3 3 16 16 16 5 5 5 11 11 11 24 24 24 5 5 5 9 9 9 24 24 24 5 5 5 12 12 12 25 25 25 5 5 10 10 25 25 7 7 7 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 8 8 16 16 8 8 14 14 11 11 32 32 33 33 1 1 1 22 22 22 23 23 23 1 1 1 21 21 21 23 23 23 1 1 1 21 21 21 22 22 22 6 6 6 35 35 35 36 36 36 18 18 18 37 37 37 38 38 1 1 1 1 1 3 3 3 3 3 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 15 15 17 17 17 6 6 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 5 21 22 23 16 18 19 39 40 9 11 24 9 11 24 10 12 25 10 12 25 1 2 1 2 4 12 4 12 19 35 36 19 35 36 10 26 27 10 26 27 10 26 27 13 30 31 13 30 31 13 30 31 9 28 29 9 28 29 9 28 29 14 16 14 16 14 16 8 28 29 8 28 29 8 28 29 14 32 33 14 32 33 14 32 33 13 34 13 34 4 6 4 6 12 34 12 34 12 34 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 20 37 38 20 37 38 20 37 38 3 39 40 3 39 40 3 39 10.1962 -170.7104 58.3332 175.7671 -65.8131 175.3146 -29.1136 40.2877 -79.6337 161.0431 -37.4959 84.557 -156.3601 161.2246 -76.7225 42.3604 30.7946 -91.1928 149.0814 -168.698 69.3146 -50.4112 171.5764 -9.3126 13.0789 -167.81 159.8152 -22.0603 7.8291 -174.0464 5.7876 -115.6673 125.8578 159.9887 38.5338 -79.9411 27.99 -90.6845 150.3549 -91.6295 149.6961 30.7355 144.1964 25.522 -93.4386 -64.9378 173.7933 58.4643 49.4087 -71.8601 172.8109 175.736 54.4671 -60.8619 -10.9215 -132.865 109.2331 107.7727 -14.1708 -132.0727 -127.7157 110.3408 -7.5611 55.2222 -119.1722 -59.6701 125.9356 174.8152 0.4208 -10.6866 109.9681 -130.0707 107.4256 -131.9197 -11.9585 -132.5152 -11.8605 108.1007 60.7353 -63.0983 -176.7423 -177.898 58.2684 -55.3756 -61.6771 174.4893 60.8454 5.4354 -176.1951 -180.0034 -1.6339 141.4522 -36.542 -33.2708 148.735 -51.5798 130.0547 72.2409 -106.1246 -173.7644 7.8702 53.7125 172.6544 -67.392 -57.709 61.2329 -178.8134 175.8686 -65.1895 54.7641 59.5612 -60.8852 179.4095 175.634 55.1875 -64.5177 -57.2974 -177.7438 62.5509 65.284 -174.5124 -55.3833 -56.6378 63.5657 -177.3051 177.3192 -62.4773 56.6519 18.9748 139.8957 -98.6604 138.4768 -100.6023 20.8416 -98.7198 22.2011 143.645 -37.3718 81.1309 -151.9206 -158.2559 -39.7531 87.1953 80.4954 -161.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:21,22,23,13,19,11,14,9,10,18,20,7,12,8,16,15,17,6,5,4,2,3,1/E:(1,2,3)/CRV:7.3,13.3,15.3,16.3,20.1,21.1/rA:49OO1OO1NNCCCCCC3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s4s6s12;s1;s6;s18;s3s19;s17;s17;s17;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298753 0.000000 4.377504 6.152575 0.000000 3.386865 4.939457 3.484491 0.000000 2.260539 2.334961 4.266621 4.279729 0.000000 4.173438 6.005147 1.405223 2.274870 4.489013 0.000000 3.665827 2.908918 5.200411 5.276411 1.500116 5.477227 0.000000 2.688901 3.649082 2.826051 3.558303 1.498285 3.173710 2.428883 0.000000 4.587406 4.347844 4.777204 5.782046 2.368230 5.374758 1.548227 2.479646 0.000000 4.158970 4.705009 3.263349 4.835733 2.390043 3.996419 2.476224 1.549645 1.543988 0.000000 4.221943 3.229337 5.736545 5.081269 2.520516 5.696035 1.541768 3.178621 2.583836 3.356086 0.000000 3.022621 4.023085 2.835810 2.396260 2.468605 2.525367 3.163127 1.516367 3.422414 2.554567 3.178256 0.000000 4.635325 4.288786 5.084998 4.406269 3.180525 4.895519 2.596592 3.122390 3.008358 3.225593 1.534324 2.543173 0.000000 3.875465 4.239753 3.989774 2.941653 3.049534 3.538524 3.192169 2.541100 3.592918 3.164095 2.569160 1.343078 1.498114 0.000000 1.370992 1.216822 4.950682 4.088029 1.406366 4.875642 2.521072 2.527539 3.720685 3.742757 3.097497 3.025960 3.863189 3.541637 0.000000 3.203424 4.803097 2.407956 1.220410 3.586190 1.446060 4.561326 2.559853 4.816078 3.718846 4.579314 1.491506 3.869910 2.428961 3.772787 0.000000 1.496209 2.858545 5.412132 3.655080 3.676260 4.934304 4.969744 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2.391414 7.530782 5.095716 7.248703 5.727000 7.985894 4.788619 7.214400 5.890621 6.800557 3.714213 6.515139 1.553555 0.000000 5.263211 7.313872 1.484779 4.576731 5.491774 2.310585 6.554390 4.157586 6.094401 4.572396 7.233075 4.279975 6.631240 5.500405 6.053012 3.636412 6.193101 2.425497 1.543367 0.000000 2.496406 3.092309 6.344760 4.145045 4.208494 5.254111 5.263657 4.803498 6.517386 6.296894 5.291278 4.536702 5.659274 4.904965 3.034836 4.444569 1.542441 5.934264 7.257741 7.119084 0.000000 2.374747 4.381086 5.177407 4.013251 4.607074 4.142683 6.033427 4.644499 6.843637 6.159648 6.517977 4.631864 6.665427 5.582262 3.721663 4.038850 1.539716 4.458289 5.544650 5.465325 2.540693 0.000000 2.502327 3.076814 6.724658 5.830878 4.380430 6.006795 5.546962 5.149363 6.612464 6.483751 6.219116 5.608440 6.942311 6.352344 3.109075 5.664885 1.541803 6.705501 7.665063 7.192895 2.570772 2.550921 0.000000 4.025282 2.626594 6.230781 6.346309 2.114361 6.314459 1.103343 3.354938 2.221780 3.397666 2.170147 4.246549 3.554498 4.263121 2.684575 5.592646 5.192202 7.754003 8.430408 7.407147 5.467325 6.388808 5.443642 0.000000 2.497012 4.039788 2.426125 3.818781 2.117019 2.610031 3.327801 1.097798 3.310051 2.215370 4.233215 2.166210 4.191931 3.427895 2.793186 2.665999 3.914065 3.958966 4.426330 3.404219 4.805285 4.079190 4.801398 4.081710 0.000000 4.940944 4.537403 5.398016 6.824838 2.856729 6.040864 2.183208 3.155248 1.103792 2.204120 3.490326 4.420198 4.184567 4.750445 4.020960 5.740753 6.381548 7.479541 7.725160 6.439050 7.021286 7.194157 6.716478 2.384344 3.702680 0.000000 5.550930 5.086120 5.497578 6.505082 3.296048 6.061335 2.210906 3.354786 1.104667 2.231514 2.703889 4.074798 3.008515 3.933413 4.580714 5.523430 6.993005 7.525287 7.878434 6.770997 7.313392 7.802163 7.609629 2.807347 4.247217 1.782735 0.000000 4.924973 5.522592 3.250877 4.891926 3.225756 3.997660 3.175877 2.206023 2.228978 1.102295 3.611369 2.625078 3.032505 2.973230 4.540807 3.752429 6.396621 5.378313 5.593504 4.571180 6.851370 6.752911 7.336586 4.182162 2.891251 3.018483 2.411109 0.000000 4.575183 5.303834 3.251187 5.607162 3.054172 4.228444 3.306891 2.200398 2.213050 1.102500 4.381917 3.408189 4.339259 4.206829 4.286544 4.354441 6.076327 5.557884 5.545597 4.200163 6.892125 6.395606 6.737042 4.040947 2.342893 2.350738 2.901168 1.774453 0.000000 5.366276 4.132204 6.756818 6.257554 3.438513 6.737882 2.170794 4.153149 2.937270 3.996532 1.108683 4.285445 2.170529 3.541851 4.151260 5.716606 6.469569 8.167433 8.968460 8.164273 6.249581 7.586009 7.107063 2.442753 5.200241 3.692971 2.674438 4.177737 4.977223 0.000000 4.044817 2.821227 6.293633 5.099237 2.713685 5.922719 2.165187 3.640151 3.532327 4.173674 1.105941 3.547105 2.191886 2.917329 2.919176 4.772395 4.926845 7.264896 8.283231 7.650181 4.523711 6.102090 5.655599 2.479443 4.570572 4.308653 3.770117 4.510700 5.173668 1.779796 0.000000 5.416693 5.265587 5.066591 5.007966 3.577692 5.216390 2.903528 3.301599 2.790643 2.893920 2.181578 2.982052 1.111808 2.151963 4.670690 4.323990 6.699410 6.584517 7.229756 6.534781 6.622357 7.378839 7.708088 3.858384 4.361296 3.871047 2.403627 2.430522 3.935400 2.474624 3.097168 0.000000 5.550904 5.128475 6.045678 4.817509 4.124663 5.768048 3.549726 4.182879 4.106245 4.324085 2.164187 3.437466 1.105886 2.142950 4.794631 4.568102 6.544736 7.021827 7.966264 7.523720 6.063849 7.336835 7.618976 4.325775 5.228198 5.165394 3.846762 4.015186 5.421181 2.437243 2.499798 1.764271 0.000000 4.630999 5.224531 4.493915 2.563494 4.022037 3.835862 4.293683 3.522608 4.789070 4.230502 3.476664 2.099139 2.240145 1.099007 4.499367 2.555323 5.486707 4.881542 5.990259 5.876668 5.073636 5.839766 6.859464 5.260199 4.262314 5.844435 4.937546 3.869692 5.191455 4.298996 3.568926 2.873904 2.364817 0.000000 5.524176 7.586391 3.159351 2.648037 6.246923 2.134434 7.332599 5.090210 7.400455 6.026327 7.382138 4.169849 6.439999 4.951858 6.461472 2.748480 5.971140 1.103951 2.231488 3.322294 6.251354 5.073342 7.376049 8.280005 4.736201 8.116245 7.943786 5.781575 6.251101 8.396585 7.486166 6.690005 6.953613 4.679657 0.000000 4.614273 6.910751 3.216744 3.044766 5.839044 2.119023 7.151446 4.866946 7.337642 6.020744 7.480507 4.349455 6.876282 5.423011 5.799752 2.981575 4.856815 1.104147 2.223481 3.028829 5.450671 3.698874 6.102551 7.951895 4.209423 7.881487 8.088378 6.097817 6.099521 8.561391 7.479578 7.231733 7.539365 5.397416 1.787245 0.000000 6.369305 8.657575 3.349737 5.040393 7.178213 3.281935 8.385326 5.948364 8.138452 6.636976 8.915755 5.733153 8.222810 6.880678 7.445029 4.601553 6.865139 2.218104 1.102233 2.209737 7.695105 5.717462 7.912618 9.226155 5.161524 8.535800 8.829793 6.593507 6.368389 9.921628 9.157987 8.277615 8.985075 6.971615 2.868423 2.423302 0.000000 6.693843 8.785186 2.802623 4.653314 7.024735 2.975389 8.016740 5.630284 7.624302 6.075848 8.352995 5.177716 7.414445 6.121568 7.543842 4.151587 7.427219 2.196808 1.102470 2.183613 8.053585 6.516912 8.641395 8.982437 5.111278 8.164337 8.124789 5.746401 5.927580 9.281558 8.724183 7.325274 8.093505 6.122520 2.401231 3.062529 1.791728 0.000000 4.850424 6.965086 2.132643 4.915404 5.333517 2.714161 6.515671 4.181732 6.149784 4.733273 7.362901 4.567976 6.980752 5.889907 5.737270 3.984929 5.694362 2.863341 2.210304 1.107459 6.801144 4.922930 6.523879 7.248525 3.227600 6.354431 6.959493 4.980422 4.260946 8.318636 7.706411 6.969986 7.931127 6.360552 3.915898 3.086573 2.473711 3.097812 0.000000 6.137085 8.048442 2.071631 5.488010 6.069687 3.245678 6.976307 4.693596 6.280801 4.754373 7.703241 4.933278 7.067669 6.073824 6.790722 4.485451 7.168014 3.391142 2.236341 1.101156 8.115976 6.513061 8.103893 7.833143 4.027316 6.550792 6.862832 4.649650 4.218423 8.549615 8.244670 6.802117 7.974496 6.496791 4.150400 4.078216 2.789589 2.452268 1.816572 0.000000 2.688685 3.561186 5.812422 3.175841 4.156088 4.612632 5.186307 4.492240 6.358363 5.994088 5.010770 3.895060 5.086957 4.164792 3.252644 3.661291 2.182735 5.268552 6.683152 6.674228 1.104710 2.768347 3.519720 5.591313 4.583945 7.007157 7.070306 6.387938 6.668657 6.013308 4.306485 6.058311 5.421334 4.165590 5.440765 4.892791 7.202267 7.382022 6.517574 7.674501 0.000000 3.453797 4.031941 7.181519 4.796641 5.299385 5.999026 6.355093 5.860629 7.618145 7.374141 6.348496 5.540539 6.693110 5.897700 4.089229 5.269127 2.176583 6.471100 7.827822 7.832526 1.105651 2.789014 2.857811 6.508083 5.781045 8.097965 8.417874 7.917768 7.935012 7.278176 5.525983 7.677953 7.023826 5.949848 6.735063 5.847603 8.153505 8.646673 7.472171 8.871156 1.792291 0.000000 2.813599 2.461218 6.887422 4.782804 4.041836 5.921290 4.849847 4.924383 6.249085 6.294616 4.786729 4.762096 5.388755 4.923738 2.819334 4.987957 2.192387 6.768697 8.060500 7.788924 1.101454 3.503394 2.797039 4.894859 5.110244 6.731841 6.984677 6.888046 6.967216 5.634931 3.895310 6.393060 5.726836 5.176740 7.079285 6.387623 8.572773 8.821736 7.487960 8.726786 1.799942 1.793535 0.000000 2.594119 4.732069 4.881640 4.543268 4.686857 4.088442 6.158487 4.603709 6.774385 6.005090 6.869434 4.864481 7.045566 5.986401 3.957594 4.305007 2.186570 4.372980 5.187196 4.949061 3.501924 1.104347 2.785445 6.499824 3.826820 6.994732 7.791399 6.664474 6.050169 7.926081 6.593230 7.633001 7.832447 6.367185 5.177381 3.613304 5.256590 6.233952 4.234356 5.946838 3.765118 3.814642 4.350466 0.000000 2.599862 4.732864 4.552046 3.009463 4.586756 3.328245 5.990186 4.357398 6.724407 5.887027 6.307929 4.032091 6.202973 4.961074 3.920206 3.182090 2.181058 3.553953 4.804018 4.916284 2.749075 1.103853 3.506224 6.516881 3.858724 7.214830 7.604850 6.317807 6.196308 7.407461 5.950956 6.898689 6.825168 5.079884 4.051882 2.839479 5.068728 5.699151 4.570409 5.998852 2.515849 3.092191 3.765271 1.797664 0.000000 3.367856 5.107178 6.163976 4.721338 5.631257 5.054457 7.023402 5.736443 7.906915 7.259708 7.436873 5.642395 7.602267 6.510429 4.634192 4.953711 2.178573 5.145379 6.251345 6.339222 2.821023 1.104991 2.817567 7.314065 5.183052 8.246570 8.859885 7.841565 7.497549 8.489456 6.920010 8.372067 8.196737 6.662830 5.667178 4.247932 6.288630 7.223756 5.773832 7.404087 3.167652 2.616515 3.826771 1.794706 1.795304 0.000000 2.798668 2.423401 7.216021 6.291980 4.194287 6.580812 5.130912 5.236597 6.319662 6.453087 5.777722 5.773361 6.706566 6.351209 2.875409 6.085687 2.187917 7.440241 8.411466 7.833902 2.806260 3.507735 1.101190 4.843358 5.079874 6.382343 7.267259 7.344317 6.783133 6.555260 5.153574 7.491785 7.340329 6.924653 8.078519 6.941298 8.752215 9.343664 7.213947 8.690939 3.800476 3.206746 2.581667 3.787577 4.344860 3.830048 0.000000 3.460264 4.006111 7.547575 6.380262 5.441058 6.710619 6.596716 6.164057 7.701461 7.544801 7.167387 6.490657 7.852459 7.199937 4.141780 6.386157 2.176913 7.232808 8.242288 7.919466 2.845328 2.812935 1.105909 6.478146 5.785233 7.820620 8.685491 8.364233 7.799782 8.050262 6.516170 8.671650 8.456611 7.597050 7.851108 6.504483 8.388825 9.238986 7.226446 8.876019 3.857417 2.687545 3.168210 3.154427 3.823522 2.627924 1.797136 0.000000 2.716288 3.561292 6.508102 6.214686 4.471216 5.977371 5.689566 5.120847 6.548485 6.345644 6.593550 5.810455 7.316198 6.718588 3.392949 5.865575 2.187818 6.656051 7.417729 6.816416 3.524243 2.779972 1.104918 5.578942 4.596816 6.509374 7.606603 7.264346 6.418300 7.475759 6.188292 7.960417 8.105236 7.321855 7.455121 6.056737 7.592422 8.437757 6.027795 7.664027 4.350426 3.863250 3.804999 2.557236 3.785504 3.149763 1.795185 1.791675 0.000000 0.3069886 0.2418986 0.1730791 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= 277 277 277 279 279 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 16358 LenP2D= 51107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.06D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 276 276 276 277 277 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1071.83263258482 -1071.73416477598 0.098467808841 -1072.15121855670 -0.417053780725 -1072.16916201728 -0.017943460577 -1072.35233284935 -0.183170832066 -1072.36011337129 -0.007780521942 -1072.36123565254 -0.001122281250 -1072.36163332804 -0.000397675498 -1072.36165361014 -0.000020282104 -1072.36153231098 0.000121299166 -1072.36153175334 0.000000557635 -1072.36153323065 -0.000001477315 -1072.36153365389 -0.000000423231 -1072.36153377527 -0.000000121381 -1072.36153378263 -0.000000007367 -1072.36153378296 -0.000000000328 -1072.36153378300 -0.000000000042 -1072.36153378315 -0.000000000147 -1072.36153378 18 1.068167203344e+03 -6.981244652655e+03 2.601913441902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29955872e+00 1.68472874e-01 7.26511856e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 7 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 -0.017630188 0.004690669 0.002999756 0.062047441 -0.017629154 -0.010489391 -0.025342139 -0.032785429 0.013769835 0.031481585 0.042420065 -0.046220842 0.001202958 -0.002919388 -0.009270050 0.031768788 0.021567002 -0.013789118 0.009891804 0.001918318 0.010865543 0.002193481 0.005955936 0.015930942 0.004646767 -0.006744351 0.006638676 -0.009889549 -0.000918398 0.003498644 0.012416056 -0.000186383 -0.001950102 -0.010716898 0.016869895 0.012540767 -0.000430968 -0.012898505 -0.006113005 0.002896260 -0.004434018 -0.020356834 -0.054918972 -0.010885934 0.018946966 -0.036635017 -0.028712612 0.022732516 -0.006212185 0.000704220 0.002054253 -0.010473164 0.005254954 -0.018672898 -0.000135682 0.011777256 0.007631552 -0.002142882 -0.005724091 0.010264193 0.001741930 -0.004856796 -0.013874654 -0.002991805 0.006990792 -0.004536803 0.013084996 -0.004382118 0.005215838 -0.006270113 0.001981316 -0.005616375 0.005122494 -0.011264274 -0.009278745 0.001077435 0.001134728 0.000077516 0.001196902 -0.001892658 -0.001526124 0.000394102 0.002050679 -0.000168071 0.000497625 0.000518081 0.000526574 -0.001634479 -0.001566894 0.001247517 -0.003040481 -0.002129013 0.001783162 0.002205650 -0.000200979 -0.000616150 -0.001333925 0.001832278 0.003090007 -0.002730931 0.004772301 0.001900298 0.003759836 0.000611862 0.003374570 -0.002195848 -0.008811610 0.001706682 0.000896878 -0.002402475 -0.001170839 -0.000261904 -0.001575008 -0.001297477 0.001474393 0.004223707 0.005196492 0.001040404 0.003117513 0.004899641 -0.002000940 0.001539988 0.001830450 0.002842286 0.007800895 -0.000344199 0.002743577 -0.000420497 0.002037429 0.000770381 -0.000747167 0.006987096 0.000631894 -0.001218929 -0.002407388 0.003447261 0.006464635 -0.001054679 -0.001340210 0.001357553 -0.001782022 0.001325665 0.007777640 -0.002619403 -0.004470565 0.001974402 0.005408255 0.062047441 0.012726384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.39028110973 -1072.39032388762 -0.000042777895 -1072.39045222434 -0.000128336716 -1072.39044993761 0.000002286727 -1072.39045378760 -0.000003849987 -1072.39045371875 0.000000068849 -1072.39045418659 -0.000000467840 -1072.39045419696 -0.000000010363 -1072.39045419715 -0.000000000197 -1072.39045419722 -0.000000000071 -1072.39045419726 -0.000000000040 -1072.39045420 11 1.067192034840e+03 -6.854882939690e+03 2.539611574467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817751 -18.771662 -18.726373 -18.720275 -14.068003 -14.012261 -10.018971 -9.994145 -9.968966 -9.957214 -9.949405 -9.935464 -9.931787 -9.927457 -9.908413 -9.904894 -9.902379 -9.896623 -9.895746 -9.892777 -9.875074 -9.869281 -9.865652 -0.999920 -0.977239 -0.929385 -0.898917 -0.859451 -0.798974 -0.744474 -0.734937 -0.720749 -0.707246 -0.697374 -0.638173 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0.281912 0.286002 0.291458 0.296703 0.300981 0.305296 0.309100 0.313851 0.318605 0.324008 0.326512 0.332484 0.339862 0.347019 0.351384 0.362026 0.366205 0.381839 0.383091 0.385937 0.389662 0.392126 0.398259 0.399950 0.405417 0.415373 0.421705 0.429449 0.433875 0.440729 0.451776 0.459787 0.464974 0.468119 0.482239 0.485601 0.495348 0.500552 0.504087 0.512902 0.528023 0.536230 0.540869 0.550448 0.559715 0.566545 0.584566 0.614048 0.625602 0.638246 0.653960 0.665295 0.671695 0.694238 0.742345 0.750482 0.768857 0.776160 0.797398 0.821414 0.829800 0.860901 0.863194 0.882743 0.884356 0.887376 0.910331 0.916345 0.924798 0.930954 0.940255 0.948498 0.960813 0.968334 0.977205 0.977396 0.994237 0.997102 1.016736 1.020216 1.025671 1.036161 1.054119 1.058182 1.075714 1.081199 1.086490 1.098107 1.119340 1.127080 1.137502 1.140395 1.144821 1.156139 1.160549 1.172370 1.178106 1.193141 1.204280 1.209490 1.221717 1.234635 1.245457 1.257036 1.261595 1.284879 1.288292 1.323889 1.369397 1.392698 1.441346 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0.43993 0.41769 1.13264 0.85902 0.96973 0.94551 1.20281 1.05997 1.06035 0.37564 0.33702 0.27666 1.13253 0.85917 0.97060 0.87521 1.16809 1.16802 1.03404 0.42441 0.37102 0.29132 1.15920 0.83099 0.81988 0.71491 0.93977 0.94830 1.19322 0.05628 0.08070 0.44101 1.15948 0.83068 0.84947 0.71934 1.04911 0.92250 1.00048 0.24531 0.13314 0.19995 1.17440 0.81405 0.73559 0.58062 0.94039 0.74613 0.89091 0.11164 0.03176 0.05187 1.17436 0.81389 0.72926 0.67242 0.75071 0.94169 0.89994 -0.02756 0.13060 0.13494 1.17430 0.81418 0.72422 0.64442 0.84539 0.89451 0.91845 0.08380 0.16592 0.22720 1.17430 0.81417 0.72446 0.63727 0.89493 0.83051 0.93001 0.16065 0.07246 0.25666 1.17431 0.81419 0.72513 0.63329 0.87559 0.92171 0.85740 0.14042 0.20829 0.07393 1.17440 0.81384 0.75658 0.40119 0.80660 0.87431 0.90552 0.17728 -0.07120 -0.22966 1.17426 0.81421 0.72175 0.66021 0.88002 0.87506 0.91983 0.12644 0.13870 0.15161 1.17445 0.81395 0.75042 0.59936 0.75014 0.87398 0.94776 0.21322 0.06416 0.15223 1.17448 0.81429 0.79728 0.16105 0.87123 0.81952 0.78894 0.07375 0.06814 0.14859 1.17450 0.81395 0.78834 0.29062 0.80440 0.89184 0.80575 0.12413 0.11378 0.08097 1.17462 0.81395 0.75688 0.43564 0.84164 0.71723 0.89696 -0.01054 0.00557 0.00627 1.17432 0.81424 0.73784 0.61696 0.86622 0.82102 0.94904 0.11322 0.10271 0.15562 1.17427 0.81426 0.72818 0.62768 0.90182 0.90927 0.86213 0.16759 0.16077 0.10730 1.17444 0.81414 0.75285 0.61139 0.89610 0.82044 0.86303 0.16395 0.10675 0.09465 1.17422 0.81429 0.72375 0.70827 0.93249 0.93147 0.85778 0.23808 0.21377 0.13271 1.17424 0.81421 0.72561 0.71242 0.89769 0.88547 0.92990 0.18021 0.16854 0.23601 1.17423 0.81429 0.72524 0.69940 0.89443 0.93505 0.88866 0.18652 0.22161 0.17321 0.51575 0.22312 0.51620 0.19978 0.51591 0.24682 0.51431 0.27778 0.51522 0.25418 0.51648 0.24683 0.51358 0.28151 0.51107 0.24487 0.50922 0.27460 0.51379 0.27298 0.51219 0.23914 0.50922 0.22605 0.51297 0.24297 0.51087 0.25914 0.51344 0.24485 0.51347 0.26626 0.51345 0.25077 0.50691 0.24449 0.50937 0.28770 0.50737 0.23120 0.51022 0.27598 0.50947 0.23768 0.50938 0.28944 0.50587 0.22107 0.50935 0.28713 0.50979 0.27705 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N 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 -0.338640 -0.315447 -0.219360 -0.294418 -0.184262 -0.109455 -0.077376 -0.220259 -0.492405 -0.495413 -0.424251 0.391141 -0.462107 -0.339692 0.282722 0.111734 0.361790 -0.351183 -0.453286 -0.297743 -0.726836 -0.724314 -0.712635 0.261125 0.284014 0.237267 0.207912 0.230598 0.236685 0.204914 0.244063 0.216182 0.213221 0.248666 0.264726 0.244061 0.229986 0.241714 0.220270 0.235774 0.248594 0.202930 0.261431 0.213793 0.252849 0.201187 0.273059 0.203520 0.213157 0.00000 -2.03563364e+00 1.70886557e-01 1.03493389e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1741 0.4344 2.6305 5.8206 -132.9696 -119.5493 -138.6702 -4.2903 -8.6944 8.2437 -2.5732 10.8470 -8.2738 -4.2903 -8.6944 8.2437 -131.0370 3.9986 25.3825 -11.4689 66.5060 15.1141 -12.3066 -14.5441 6.7908 -9.5779 -4153.5743 -3620.9450 -1244.7941 127.3555 -76.3914 156.1400 -74.1933 -17.7355 -45.9278 -1222.8886 -878.0839 -833.5838 -10.9616 -14.3621 56.4999 0 -1072.3904542 6.387E-9 7.258E-6 -1.9131472,8.0645109,-6.1513637,-3.1897102,-6.4640658,6.1289581 C01 [X(C17H26N2O4)] -2.0356336 0.1708866 1.0349339 @ -0.000003317 0.000004925 -0.000022483 0.000005298 -0.000005369 -0.000001429 0.000006822 0.000018646 -0.000017036 -0.000002316 0.000006653 -0.000026899 0.000000579 -0.000012770 0.000018795 -0.000020136 -0.000011792 -0.000002623 0.000006495 0.000000549 -0.000017513 0.000007753 0.000007203 -0.000006231 -0.000009803 0.000000953 0.000000727 -0.000000298 -0.000013045 0.000000078 -0.000006690 -0.000000038 0.000002530 -0.000004612 0.000005368 0.000011625 0.000018368 0.000008308 0.000003535 -0.000002088 -0.000007321 -0.000005073 -0.000006209 0.000002043 0.000003111 0.000014494 0.000001731 0.000022145 -0.000006956 0.000012591 0.000019288 0.000015056 0.000005792 0.000006579 -0.000003234 -0.000010130 0.000006979 -0.000013053 0.000006945 -0.000003419 0.000004369 -0.000004790 -0.000001910 0.000004636 -0.000002338 0.000004516 0.000008181 -0.000004633 0.000009531 -0.000002966 0.000000649 0.000001539 0.000003059 -0.000005807 -0.000005443 -0.000001411 -0.000000521 -0.000002234 -0.000001495 -0.000001059 -0.000003828 -0.000001749 0.000000577 -0.000006088 -0.000002897 -0.000003438 -0.000004555 0.000001054 0.000001056 -0.000002067 0.000003383 0.000001683 -0.000000402 -0.000003988 0.000000767 -0.000006225 0.000005645 0.000002506 -0.000003234 -0.000000626 0.000001642 -0.000001980 -0.000002549 -0.000002535 -0.000001074 0.000003467 -0.000004736 -0.000005021 0.000001615 -0.000003081 -0.000003850 -0.000000017 -0.000001503 -0.000004555 -0.000002140 -0.000003964 0.000000796 -0.000002345 -0.000002465 -0.000003220 0.000002413 0.000001514 0.000004660 0.000001542 0.000002211 0.000005399 0.000000221 0.000001153 0.000006034 -0.000003037 0.000000600 0.000005462 -0.000000180 0.000001628 0.000002626 -0.000001318 0.000001027 0.000006384 -0.000001852 0.000002402 0.000004215 -0.000003652 0.000000336 0.000005811 -0.000003514 -0.000000122 0.000006023 296.1928999999998 AuxInfo=1/0/N:21,22,23,13,19,11,14,9,10,18,20,7,12,8,16,15,17,6,5,4,2,3,1/E:(1,2,3)/CRV:7.3,13.3,15.3,16.3,20.1,21.1/rA:49OO1OO1NNCCCCCC3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s4s6s12;s1;s6;s18;s3s19;s17;s17;s17;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000180358 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:21,22,23,13,19,11,14,9,10,18,20,7,12,8,16,15,17,6,5,4,2,3,1/E:(1,2,3)/CRV:7.3,13.3,15.3,16.3,20.1,21.1/rA:49OO1OO1NNCCCCCC3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s4s6s12;s1;s6;s18;s3s19;s17;s17;s17;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21960.inp" -scrdir="/scratch/" chk=000180358-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 000180358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000373 0.000090 0.108983 0.024682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2175.6888854010 282 656 282 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:21,22,23,13,19,11,14,9,10,18,20,7,12,8,16,15,17,6,5,4,2,3,1/E:(1,2,3)/CRV:7.3,13.3,15.3,16.3,20.1,21.1/rA:49OO1OO1NNCCCCCC3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s4s6s12;s1;s6;s18;s3s19;s17;s17;s17;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377795 0.000000 4.480717 6.313416 0.000000 3.841643 5.451727 3.622648 0.000000 2.277478 2.337913 4.339468 4.473552 0.000000 3.840292 5.856598 1.490700 2.282823 4.262582 0.000000 3.683429 2.880878 5.292921 5.459183 1.483182 5.392138 0.000000 2.723204 3.703761 2.906659 3.745498 1.485365 3.035200 2.439796 0.000000 4.583483 4.277828 4.881221 5.974118 2.355304 5.400538 1.552514 2.504991 0.000000 4.183358 4.707079 3.346826 4.987412 2.388103 4.027112 2.484174 1.566746 1.563923 0.000000 4.334357 3.394429 5.835041 5.218405 2.501080 5.708939 1.553107 3.194211 2.610207 3.352335 0.000000 3.133050 4.236662 2.881217 2.457149 2.469951 2.477561 3.235145 1.538420 3.530883 2.608900 3.260457 0.000000 4.746790 4.494368 5.156921 4.411162 3.140302 5.005618 2.634787 3.122624 3.104651 3.238175 1.555561 2.586670 0.000000 4.011826 4.498156 4.053998 2.911994 3.025503 3.635138 3.251065 2.552758 3.705194 3.202785 2.632543 1.366686 1.521285 0.000000 1.404020 1.265232 5.054115 4.507309 1.378671 4.641544 2.497740 2.540030 3.663947 3.726580 3.210871 3.162263 3.988727 3.705580 0.000000 3.370731 5.064576 2.489969 1.280779 3.629337 1.386779 4.646923 2.631032 4.938401 3.808475 4.669196 1.498819 3.908457 2.442428 3.951723 0.000000 1.520780 2.931943 5.601950 4.301587 3.705151 4.697278 5.002298 4.206568 6.049162 5.697190 5.465062 4.344800 5.898962 5.093112 2.536148 4.236365 0.000000 4.875042 7.059996 2.444835 2.826609 5.671839 1.484386 6.856539 4.502030 6.873776 5.466235 7.128409 3.882926 6.358503 4.914033 5.883067 2.540795 5.400009 0.000000 5.846865 8.037281 2.385374 4.271069 6.406842 2.391414 7.530782 5.095716 7.248703 5.727000 7.985894 4.788619 7.214400 5.890620 6.800557 3.714213 6.515138 1.553554 0.000000 5.263211 7.313872 1.484778 4.576731 5.491774 2.310584 6.554390 4.157586 6.094402 4.572396 7.233075 4.279975 6.631240 5.500405 6.053012 3.636411 6.193102 2.425496 1.543367 0.000000 2.496407 3.092308 6.344760 4.145046 4.208494 5.254112 5.263657 4.803498 6.517386 6.296894 5.291278 4.536702 5.659274 4.904965 3.034836 4.444569 1.542441 5.934263 7.257740 7.119084 0.000000 2.374747 4.381085 5.177407 4.013251 4.607074 4.142684 6.033426 4.644499 6.843637 6.159648 6.517977 4.631864 6.665427 5.582261 3.721663 4.038850 1.539716 4.458289 5.544650 5.465326 2.540692 0.000000 2.502327 3.076815 6.724658 5.830879 4.380430 6.006796 5.546962 5.149364 6.612464 6.483752 6.219117 5.608441 6.942312 6.352345 3.109076 5.664885 1.541803 6.705502 7.665063 7.192895 2.570773 2.550921 0.000000 4.025282 2.626595 6.230781 6.346310 2.114361 6.314459 1.103343 3.354938 2.221780 3.397666 2.170147 4.246549 3.554498 4.263121 2.684575 5.592646 5.192203 7.754003 8.430408 7.407147 5.467325 6.388808 5.443643 0.000000 2.497012 4.039788 2.426125 3.818782 2.117019 2.610031 3.327801 1.097798 3.310051 2.215371 4.233215 2.166210 4.191931 3.427895 2.793186 2.665999 3.914066 3.958966 4.426330 3.404219 4.805285 4.079189 4.801398 4.081710 0.000000 4.940944 4.537403 5.398016 6.824839 2.856729 6.040864 2.183208 3.155249 1.103792 2.204120 3.490326 4.420198 4.184566 4.750446 4.020959 5.740753 6.381548 7.479541 7.725160 6.439050 7.021286 7.194157 6.716478 2.384344 3.702680 0.000000 5.550929 5.086120 5.497578 6.505082 3.296049 6.061334 2.210906 3.354786 1.104666 2.231513 2.703889 4.074797 3.008514 3.933413 4.580714 5.523429 6.993005 7.525286 7.878434 6.770996 7.313392 7.802163 7.609630 2.807348 4.247217 1.782735 0.000000 4.924973 5.522592 3.250877 4.891926 3.225757 3.997660 3.175877 2.206023 2.228979 1.102295 3.611369 2.625078 3.032505 2.973230 4.540807 3.752428 6.396622 5.378313 5.593504 4.571179 6.851370 6.752911 7.336586 4.182162 2.891252 3.018483 2.411109 0.000000 4.575183 5.303835 3.251187 5.607162 3.054172 4.228444 3.306891 2.200399 2.213051 1.102500 4.381917 3.408188 4.339259 4.206829 4.286544 4.354441 6.076328 5.557884 5.545597 4.200163 6.892126 6.395606 6.737043 4.040947 2.342894 2.350738 2.901168 1.774453 0.000000 5.366275 4.132204 6.756818 6.257554 3.438513 6.737882 2.170794 4.153149 2.937270 3.996532 1.108683 4.285444 2.170529 3.541851 4.151260 5.716606 6.469570 8.167432 8.968460 8.164272 6.249581 7.586009 7.107063 2.442752 5.200241 3.692971 2.674438 4.177738 4.977223 0.000000 4.044817 2.821227 6.293633 5.099238 2.713685 5.922719 2.165187 3.640151 3.532326 4.173674 1.105941 3.547105 2.191886 2.917329 2.919176 4.772395 4.926846 7.264896 8.283231 7.650180 4.523712 6.102090 5.655600 2.479442 4.570572 4.308653 3.770117 4.510700 5.173668 1.779796 0.000000 5.416692 5.265586 5.066591 5.007966 3.577692 5.216389 2.903527 3.301598 2.790642 2.893919 2.181577 2.982051 1.111808 2.151963 4.670689 4.323989 6.699410 6.584516 7.229756 6.534780 6.622357 7.378838 7.708088 3.858383 4.361296 3.871047 2.403627 2.430522 3.935399 2.474623 3.097167 0.000000 5.550904 5.128475 6.045679 4.817510 4.124664 5.768048 3.549727 4.182879 4.106244 4.324085 2.164187 3.437466 1.105886 2.142950 4.794631 4.568102 6.544737 7.021827 7.966265 7.523720 6.063849 7.336835 7.618977 4.325774 5.228199 5.165394 3.846761 4.015187 5.421181 2.437244 2.499798 1.764272 0.000000 4.630999 5.224530 4.493916 2.563495 4.022037 3.835862 4.293683 3.522608 4.789070 4.230501 3.476663 2.099139 2.240145 1.099006 4.499367 2.555324 5.486708 4.881542 5.990259 5.876668 5.073636 5.839766 6.859464 5.260199 4.262315 5.844435 4.937545 3.869692 5.191455 4.298996 3.568926 2.873904 2.364817 0.000000 5.524176 7.586390 3.159352 2.648036 6.246923 2.134434 7.332598 5.090210 7.400456 6.026327 7.382138 4.169850 6.439999 4.951857 6.461472 2.748480 5.971140 1.103951 2.231488 3.322295 6.251353 5.073342 7.376049 8.280005 4.736201 8.116245 7.943786 5.781575 6.251101 8.396585 7.486166 6.690005 6.953613 4.679657 0.000000 4.614272 6.910750 3.216744 3.044765 5.839044 2.119023 7.151446 4.866945 7.337642 6.020744 7.480507 4.349456 6.876281 5.423010 5.799752 2.981575 4.856815 1.104147 2.223481 3.028829 5.450670 3.698874 6.102551 7.951895 4.209423 7.881487 8.088377 6.097817 6.099521 8.561391 7.479578 7.231733 7.539365 5.397416 1.787244 0.000000 6.369305 8.657575 3.349737 5.040392 7.178213 3.281935 8.385325 5.948364 8.138453 6.636976 8.915755 5.733153 8.222810 6.880677 7.445029 4.601553 6.865139 2.218104 1.102233 2.209737 7.695105 5.717462 7.912618 9.226155 5.161524 8.535800 8.829792 6.593506 6.368389 9.921628 9.157987 8.277615 8.985075 6.971615 2.868423 2.423302 0.000000 6.693843 8.785186 2.802624 4.653314 7.024736 2.975389 8.016740 5.630285 7.624303 6.075848 8.352996 5.177717 7.414446 6.121568 7.543842 4.151587 7.427219 2.196808 1.102471 2.183613 8.053585 6.516913 8.641396 8.982437 5.111278 8.164338 8.124789 5.746401 5.927580 9.281559 8.724183 7.325274 8.093506 6.122520 2.401231 3.062529 1.791728 0.000000 4.850425 6.965086 2.132642 4.915404 5.333518 2.714162 6.515671 4.181733 6.149785 4.733274 7.362901 4.567977 6.980752 5.889907 5.737270 3.984929 5.694362 2.863341 2.210304 1.107460 6.801144 4.922930 6.523880 7.248526 3.227600 6.354431 6.959493 4.980422 4.260946 8.318637 7.706412 6.969986 7.931128 6.360552 3.915899 3.086573 2.473711 3.097812 0.000000 6.137086 8.048442 2.071631 5.488011 6.069688 3.245678 6.976307 4.693597 6.280802 4.754373 7.703242 4.933279 7.067670 6.073824 6.790722 4.485452 7.168015 3.391142 2.236342 1.101157 8.115976 6.513061 8.103893 7.833144 4.027317 6.550793 6.862832 4.649650 4.218424 8.549616 8.244670 6.802117 7.974497 6.496791 4.150401 4.078216 2.789589 2.452269 1.816572 0.000000 2.688685 3.561185 5.812422 3.175841 4.156088 4.612632 5.186306 4.492240 6.358363 5.994088 5.010770 3.895060 5.086957 4.164791 3.252644 3.661291 2.182735 5.268552 6.683152 6.674228 1.104710 2.768347 3.519721 5.591313 4.583945 7.007157 7.070305 6.387938 6.668657 6.013308 4.306485 6.058310 5.421334 4.165590 5.440764 4.892790 7.202267 7.382022 6.517575 7.674502 0.000000 3.453797 4.031940 7.181518 4.796641 5.299385 5.999026 6.355092 5.860629 7.618145 7.374141 6.348496 5.540539 6.693110 5.897700 4.089229 5.269126 2.176582 6.471100 7.827822 7.832525 1.105651 2.789013 2.857811 6.508082 5.781044 8.097965 8.417874 7.917768 7.935012 7.278175 5.525983 7.677953 7.023826 5.949848 6.735062 5.847602 8.153504 8.646673 7.472171 8.871157 1.792291 0.000000 2.813599 2.461217 6.887422 4.782804 4.041835 5.921290 4.849846 4.924383 6.249085 6.294616 4.786729 4.762096 5.388755 4.923738 2.819334 4.987957 2.192387 6.768697 8.060499 7.788924 1.101454 3.503394 2.797040 4.894859 5.110244 6.731841 6.984677 6.888046 6.967216 5.634930 3.895311 6.393060 5.726836 5.176739 7.079285 6.387622 8.572773 8.821736 7.487961 8.726787 1.799942 1.793535 0.000000 2.594119 4.732069 4.881640 4.543268 4.686857 4.088443 6.158486 4.603709 6.774386 6.005090 6.869435 4.864482 7.045567 5.986401 3.957595 4.305007 2.186570 4.372980 5.187196 4.949062 3.501924 1.104348 2.785445 6.499825 3.826820 6.994733 7.791399 6.664474 6.050169 7.926081 6.593230 7.633001 7.832448 6.367185 5.177381 3.613304 5.256590 6.233952 4.234356 5.946838 3.765119 3.814642 4.350467 0.000000 2.599862 4.732864 4.552046 3.009464 4.586756 3.328246 5.990186 4.357399 6.724408 5.887028 6.307930 4.032092 6.202973 4.961075 3.920206 3.182091 2.181058 3.553953 4.804017 4.916284 2.749075 1.103852 3.506224 6.516881 3.858724 7.214831 7.604850 6.317807 6.196308 7.407462 5.950957 6.898689 6.825169 5.079885 4.051882 2.839479 5.068728 5.699151 4.570410 5.998852 2.515850 3.092191 3.765272 1.797663 0.000000 3.367856 5.107177 6.163975 4.721338 5.631257 5.054458 7.023402 5.736443 7.906915 7.259708 7.436873 5.642395 7.602267 6.510429 4.634192 4.953710 2.178572 5.145379 6.251344 6.339222 2.821023 1.104991 2.817567 7.314065 5.183052 8.246570 8.859885 7.841564 7.497550 8.489456 6.920010 8.372066 8.196737 6.662830 5.667177 4.247931 6.288630 7.223756 5.773832 7.404087 3.167652 2.616515 3.826771 1.794706 1.795303 0.000000 2.798668 2.423400 7.216020 6.291980 4.194286 6.580812 5.130911 5.236597 6.319661 6.453087 5.777722 5.773361 6.706565 6.351209 2.875409 6.085686 2.187916 7.440240 8.411465 7.833902 2.806260 3.507735 1.101190 4.843358 5.079873 6.382342 7.267259 7.344317 6.783133 6.555260 5.153574 7.491784 7.340328 6.924653 8.078518 6.941297 8.752215 9.343664 7.213947 8.690939 3.800476 3.206746 2.581668 3.787577 4.344860 3.830048 0.000000 3.460265 4.006110 7.547575 6.380263 5.441058 6.710619 6.596716 6.164057 7.701461 7.544802 7.167387 6.490657 7.852459 7.199937 4.141781 6.386157 2.176913 7.232808 8.242288 7.919467 2.845328 2.812935 1.105909 6.478147 5.785232 7.820620 8.685491 8.364234 7.799782 8.050262 6.516171 8.671650 8.456611 7.597051 7.851107 6.504483 8.388826 9.238987 7.226446 8.876019 3.857417 2.687544 3.168210 3.154427 3.823522 2.627925 1.797137 0.000000 2.716288 3.561292 6.508102 6.214687 4.471215 5.977372 5.689566 5.120848 6.548486 6.345645 6.593551 5.810456 7.316198 6.718588 3.392950 5.865576 2.187818 6.656051 7.417729 6.816417 3.524243 2.779972 1.104918 5.578942 4.596816 6.509374 7.606603 7.264347 6.418301 7.475759 6.188292 7.960417 8.105236 7.321856 7.455121 6.056737 7.592422 8.437758 6.027796 7.664028 4.350427 3.863250 3.805000 2.557237 3.785505 3.149764 1.795185 1.791675 0.000000 C17H26N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:21,22,23,13,19,11,14,9,10,18,20,7,12,8,16,15,17,6,5,4,2,3,1/E:(1,2,3)/CRV:7.3,13.3,15.3,16.3,20.1,21.1/rA:49OO1OO1NNCCCCCC3CC3C3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s7;s8s9;s7;s8;s11;s12s13;s1s2s5;s4s6s12;s1;s6;s18;s3s19;s17;s17;s17;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3069885 0.2418986 0.1730791 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= 18145 NPrTT= 91512 LenC2= 16358 LenP2D= 51107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.06D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 276 276 276 276 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1071.84441800190 -1071.12797550616 0.716442495742 -1071.91066798384 -0.782692477680 -1072.32519102608 -0.414523042243 -1072.34217237636 -0.016981350272 -1072.38672287709 -0.044550500731 -1072.38992164942 -0.003198772336 -1072.39038831370 -0.000466664279 -1072.39048775446 -0.000099440761 -1072.39050234256 -0.000014588096 -1072.39050864929 -0.000006306725 -1072.39052484967 -0.000016200385 -1072.39052506760 -0.000000217931 -1072.39052568837 -0.000000620771 -1072.39052604503 -0.000000356661 -1072.39052622136 -0.000000176326 -1072.39052623090 -0.000000009537 -1072.39052623115 -0.000000000249 -1072.39052623125 -0.000000000106 -1072.39052623123 0.000000000020 -1072.39052623 20 1.067191597765e+03 -6.854882547899e+03 2.539611538501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491366. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 2.78D+02 5.34D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.21D+02 3.08D+00. 147 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.59D-01 4.33D-02. 147 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 9.47D-05 7.31D-04. 80 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 8.71D-09 7.65D-06. 4 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 8.22D-13 9.19D-08. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 4.85D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 675 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.564 17.400 212.835 -15.332 3.462 181.670 366.983 24.905 342.937 -47.796 15.243 346.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6706.900S Fri Oct 6 04:59:55 2017 -18.81775 -18.77166 -18.72635 -18.72026 -14.06801 -14.01223 -10.01897 -9.99415 -9.96897 -9.95722 -9.94941 -9.93546 -9.93179 -9.92746 -9.90845 -9.90493 -9.90240 -9.89662 -9.89575 -9.89279 -9.87508 -9.86929 -9.86565 -0.99992 -0.97723 -0.92938 -0.89891 -0.85944 -0.79898 -0.74448 -0.73494 -0.72075 -0.70725 -0.69737 -0.63818 -0.61808 -0.61115 -0.60756 -0.60341 -0.57728 -0.56492 -0.53695 -0.52271 -0.50437 -0.48432 -0.47053 -0.46720 -0.46048 -0.43583 -0.43386 -0.41482 -0.40744 -0.40115 -0.39067 -0.39058 -0.38331 -0.38202 -0.38153 -0.37264 -0.36737 -0.35792 -0.35406 -0.34751 -0.34600 -0.33907 -0.33825 -0.33186 -0.32905 -0.32664 -0.31874 -0.31776 -0.31282 -0.30602 -0.30399 -0.30058 -0.29142 -0.28760 -0.28540 -0.27430 -0.27081 -0.26543 -0.22637 -0.22470 -0.19989 -0.19580 -0.18824 -0.18334 -0.06209 -0.01458 0.00635 0.02388 0.04922 0.06149 0.06560 0.07428 0.08040 0.08742 0.09833 0.10224 0.10746 0.11114 0.11903 0.12223 0.12617 0.12928 0.13049 0.13807 0.13874 0.14082 0.14204 0.15035 0.15468 0.15555 0.16370 0.16778 0.17128 0.17922 0.18070 0.18433 0.18575 0.19011 0.19225 0.19994 0.20002 0.20503 0.20774 0.21385 0.21694 0.22454 0.22604 0.22907 0.24695 0.24900 0.25319 0.25446 0.25846 0.26792 0.27152 0.27302 0.27905 0.28191 0.28595 0.29144 0.29668 0.30094 0.30531 0.30909 0.31384 0.31859 0.32401 0.32651 0.33249 0.33987 0.34707 0.35136 0.36201 0.36618 0.38184 0.38310 0.38594 0.38966 0.39210 0.39828 0.39994 0.40540 0.41536 0.42170 0.42944 0.43389 0.44076 0.45179 0.45975 0.46492 0.46812 0.48225 0.48561 0.49532 0.50053 0.50407 0.51290 0.52800 0.53615 0.54088 0.55039 0.55975 0.56656 0.58458 0.61403 0.62559 0.63823 0.65395 0.66530 0.67169 0.69419 0.74236 0.75041 0.76884 0.77616 0.79737 0.82139 0.82982 0.86087 0.86318 0.88274 0.88431 0.88738 0.91032 0.91633 0.92481 0.93095 0.94027 0.94848 0.96080 0.96832 0.97720 0.97739 0.99424 0.99710 1.01673 1.02019 1.02568 1.03617 1.05411 1.05817 1.07572 1.08120 1.08647 1.09811 1.11935 1.12707 1.13750 1.14039 1.14481 1.15614 1.16056 1.17236 1.17809 1.19315 1.20428 1.20949 1.22171 1.23465 1.24545 1.25704 1.26160 1.28489 1.28830 1.32390 1.36942 1.39266 1.44134 1.47460 1.50853 1.52758 1.60612 1.68901 1.75548 1.77948 1.83133 22.37230 22.41662 22.46479 22.50437 22.52779 22.55005 22.58926 22.60577 22.61794 22.63838 22.64822 22.65199 22.66439 22.66667 22.68469 22.70905 22.76396 31.49014 31.55370 41.48758 41.58141 41.59137 41.60147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N 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 -0.338605 -0.315425 -0.219338 -0.294455 -0.183895 -0.109285 -0.077945 -0.220514 -0.492214 -0.495267 -0.423853 0.390962 -0.462374 -0.339358 0.282351 0.111776 0.362027 -0.351332 -0.453309 -0.297800 -0.726990 -0.724290 -0.712795 0.261198 0.284000 0.237236 0.207912 0.230562 0.236687 0.204899 0.244051 0.216205 0.213256 0.248571 0.264752 0.244093 0.230000 0.241724 0.220273 0.235805 0.248601 0.202934 0.261484 0.213773 0.252861 0.201197 0.273097 0.203563 0.213192 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 N N C C C C C C C C C C C C C C C C C -0.338605 -0.315425 -0.219338 -0.294455 -0.183895 -0.109285 0.183253 0.063485 -0.047066 -0.028018 0.025098 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