Gaussian 09 GINC-KIMIK2073 CBGUSER 000187074 EM64L-G09RevD.01 12-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 270.22009999999983 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,5,7,11,12,14,13,15,4,6,10,16,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47ONCCCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s3;s3;s2;s10;s8;s9;s8;s9;s1s11;s12;s13;s14;s15;s17s19;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13163.inp" -scrdir="/scratch/" chk=000187074.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 16 47 3 6 10 4 8 9 5 23 24 7 25 26 7 27 28 29 30 12 14 13 15 11 31 32 16 33 34 17 35 18 36 19 37 20 38 39 40 21 41 22 42 21 43 22 44 45 46 1.4367 0.974 1.514 1.497 1.502 1.5566 1.5371 1.5384 1.5333 1.1065 1.1072 1.5322 1.1058 1.1091 1.538 1.1131 1.1116 1.1054 1.1061 1.4071 1.4006 1.4037 1.404 1.5373 1.1121 1.1126 1.5305 1.1094 1.106 1.395 1.0919 1.3974 1.0899 1.4 1.0882 1.3971 1.0921 1.1077 1.1033 1.3996 1.0887 1.3976 1.0883 1.396 1.0885 1.3981 1.0886 1.0877 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 3 3 6 2 2 2 4 4 8 3 3 3 5 5 23 4 4 4 7 7 25 2 2 2 7 7 27 5 5 5 6 6 29 3 3 12 3 3 13 2 2 2 11 11 31 10 10 10 16 16 33 8 8 17 9 9 18 8 8 19 9 9 20 1 1 1 11 11 39 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 47 6 10 10 4 8 9 8 9 9 5 23 24 23 24 24 7 25 26 25 26 26 7 27 28 27 28 28 6 29 30 29 30 30 12 14 14 13 15 15 11 31 32 31 32 32 16 33 34 33 34 34 17 35 35 18 36 36 19 37 37 20 38 38 11 39 40 39 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 110.8374 111.2938 113.142 111.0095 109.7752 109.4043 109.5265 112.0985 111.3213 104.5821 111.9058 109.2161 110.3113 109.6966 109.4839 106.0562 111.2276 109.8068 109.7256 110.1909 109.6648 106.0945 114.3573 107.5773 108.2153 109.6606 110.4738 106.2007 110.194 110.296 110.2 109.8668 110.3073 105.8957 118.9109 122.2608 118.7985 119.9486 121.1686 118.799 110.1115 112.574 109.5677 109.2697 109.0347 106.1618 111.6491 110.6501 109.2193 109.0693 110.4226 105.6625 120.698 119.3987 119.9032 120.5922 120.1463 119.2601 120.4479 121.0192 118.5312 120.5374 119.941 119.5215 110.5552 102.7895 109.1661 111.8521 112.3554 109.684 120.1282 119.9037 119.9671 120.2408 119.7695 119.9892 120.3833 119.6202 119.9963 120.2928 119.7434 119.9633 119.5404 120.1581 120.3008 119.5229 120.2469 120.2294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 47 6 6 6 10 10 10 3 3 3 10 10 10 3 3 3 6 6 6 2 2 2 8 8 8 9 9 9 2 2 4 4 9 9 2 2 4 4 8 8 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 2 2 2 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 8 8 35 35 9 9 36 36 8 8 37 37 9 9 38 38 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 11 39 40 4 8 9 4 8 9 7 27 28 7 27 28 11 31 32 11 31 32 5 23 24 5 23 24 5 23 24 12 14 12 14 12 14 13 15 13 15 13 15 7 25 26 7 25 26 7 25 26 6 29 30 6 29 30 6 29 30 5 29 30 5 29 30 5 29 30 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 16 33 34 16 33 34 16 33 34 1 39 40 1 39 40 1 39 40 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 46 61.8755 -178.6026 -62.2068 -55.4491 -178.8499 67.0622 70.3573 -53.0436 -167.1314 55.6356 -66.4254 179.2219 -71.3442 166.5947 52.242 159.7806 -78.0223 39.8624 -74.261 47.9362 165.8208 56.4578 -65.201 178.6101 178.2625 56.6036 -59.5852 -64.9829 173.3583 57.1695 -48.2069 133.8044 -170.2235 11.7878 69.0384 -108.9503 -156.4326 26.935 -34.8471 148.5205 86.4061 -90.2263 -55.4797 -177.7185 66.0398 65.9023 -56.3365 -172.5782 -178.1042 59.657 -56.5846 52.1927 173.6652 -69.7688 174.209 -64.3185 52.2474 -69.3623 52.1102 168.6762 -53.28 -175.0075 68.618 67.6351 -54.0924 -170.4669 -175.6439 62.6285 -53.7459 -178.7483 1.1455 -0.6891 179.2047 178.5937 -0.9345 0.6029 -178.9254 -178.004 1.5597 -1.2921 178.2716 178.0589 -1.8531 1.3886 -178.5234 -59.7298 61.954 177.8615 176.1397 -62.1766 53.7309 60.5107 -177.8055 -61.898 -179.1021 67.0004 -56.8707 58.3053 -55.5923 -179.4633 -57.3858 -171.2833 64.8457 0.308 179.9558 -179.5852 0.0626 0.3961 -179.8482 -179.1715 0.5842 -0.1384 -179.9564 179.4015 -0.4165 -0.5907 179.6698 179.3216 -0.4178 0.1674 179.8684 -179.4802 0.2208 0.4234 -179.9158 -179.3318 0.329 -0.2523 -179.9529 179.565 -0.1356 -0.3266 -179.9875 179.4123 -0.2486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 15276 LenP2D= 48915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.89D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00286 0.00349 0.00472 0.00519 0.00613 0.00760 0.01044 0.01145 0.01527 0.01556 0.01861 0.02041 0.02051 0.02078 0.02084 0.02085 0.02101 0.02107 0.02111 0.02116 0.02119 0.02120 0.02121 0.02122 0.02127 0.02133 0.02441 0.02680 0.03389 0.03502 0.03867 0.04232 0.04764 0.04778 0.04835 0.04892 0.04978 0.05294 0.05448 0.05561 0.05833 0.05950 0.07268 0.07700 0.07791 0.07984 0.08134 0.08518 0.08690 0.08915 0.09177 0.09569 0.10706 0.11789 0.12013 0.12102 0.12711 0.13186 0.13894 0.15180 0.15586 0.15951 0.15971 0.15999 0.16000 0.16000 0.16000 0.16002 0.16038 0.16085 0.16186 0.17512 0.20558 0.20927 0.21983 0.22000 0.22007 0.22012 0.22075 0.23232 0.23448 0.23965 0.24046 0.25843 0.26325 0.28013 0.28171 0.28348 0.28793 0.29144 0.29368 0.30361 0.30539 0.31426 0.32014 0.32339 0.32419 0.32469 0.32671 0.32726 0.32891 0.32924 0.32966 0.32985 0.33041 0.33049 0.33089 0.33255 0.33341 0.33846 0.34572 0.34780 0.34927 0.34966 0.34975 0.34988 0.35010 0.35086 0.35127 0.35542 0.40818 0.41474 0.41609 0.41851 0.42136 0.45066 0.45264 0.45599 0.45657 0.45925 0.45938 0.46231 0.47365 0.51997 RFO step: Lambda=-6.58350027D-08. 1 2 0.00051769 0.00000011 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.78589 1.87233 2.87164 2.82717 2.81738 2.95925 2.93868 2.94865 2.92257 2.09504 2.08873 2.92017 2.09168 2.09407 2.93000 2.08829 2.08677 2.09237 2.09472 2.68553 2.67712 2.68067 2.68014 2.92541 2.10913 2.08527 2.90711 2.09145 2.09990 2.66307 2.06807 2.66937 2.07009 2.67497 2.06724 2.66772 2.07015 2.08019 2.10085 2.67543 2.07126 2.67118 2.07149 2.66690 2.07155 2.67124 2.07154 2.07080 2.07084 1.89711 1.95342 2.01553 1.95810 1.90887 1.91302 1.90388 1.95300 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2.87168 2.82729 2.81761 2.95920 2.93864 2.94856 2.92250 2.09504 2.08873 2.92015 2.09170 2.09405 2.92994 2.08828 2.08679 2.09239 2.09471 2.68544 2.67714 2.68058 2.68011 2.92529 2.10906 2.08528 2.90713 2.09143 2.09994 2.66303 2.06809 2.66933 2.07010 2.67491 2.06721 2.66768 2.07017 2.08020 2.10089 2.67537 2.07125 2.67113 2.07148 2.66687 2.07154 2.67121 2.07152 2.07078 2.07082 1.89715 1.95339 2.01548 1.95813 1.90895 1.91293 1.90377 1.95320 1.94391 1.83960 1.96089 1.88511 1.94284 1.89990 1.91302 1.85857 1.93099 1.91262 1.91258 1.93056 1.91014 1.86578 1.99053 1.89346 1.88540 1.89302 1.93289 1.86412 1.91135 1.93307 1.91670 1.90944 1.92762 1.86535 2.07985 2.14277 2.06011 2.10784 2.11248 2.05963 1.96764 1.96434 1.88705 1.88895 1.89485 1.85672 1.97529 1.94377 1.87805 1.89381 1.91173 1.85740 2.11525 2.07749 2.09044 2.11329 2.09756 2.07219 2.11131 2.10295 2.06892 2.11414 2.06501 2.10403 1.96041 1.82630 1.93400 1.92425 1.92415 1.89144 2.09869 2.08892 2.09554 2.10017 2.08817 2.09484 2.10120 2.08717 2.09481 2.10012 2.08754 2.09552 2.07976 2.10195 2.10147 2.07892 2.10117 2.10308 1.03523 3.12270 -1.12542 -0.95987 -3.10722 1.17009 1.30905 -0.83829 -2.84417 0.98766 -1.12397 -3.13860 -1.31058 2.86098 0.84634 2.72515 -1.41532 0.63030 -1.29141 0.85131 2.89693 0.97209 -1.12358 3.12516 3.09533 0.99966 -1.03478 -1.13359 3.05392 1.01948 -0.96686 2.20797 -3.08781 0.08702 1.07969 -2.02867 -2.82574 0.40392 -0.71702 2.51264 1.40471 -1.64882 -0.97564 -3.10893 1.13210 1.11144 -1.02185 -3.06400 3.13788 1.00458 -1.03757 0.93003 3.03742 -1.18953 3.05279 -1.12300 0.93323 -1.17916 0.92823 2.98447 -0.95619 -3.07787 1.15676 1.15568 -0.96600 -3.01455 -3.08722 1.07428 -0.97427 -3.11819 0.02271 -0.00826 3.13264 3.11048 -0.03383 0.00177 3.14064 -3.06958 0.05353 -0.01345 3.10966 3.07112 -0.07240 0.01523 -3.12829 -1.06261 1.07659 3.10593 3.03625 -1.10773 0.92160 1.02774 -3.11624 -1.08691 3.09787 1.06848 -1.01918 0.93113 -1.09827 3.09726 -1.08979 -3.11919 1.07634 0.00947 3.14154 -3.13143 0.00064 0.00382 3.13966 -3.11955 0.01628 0.00355 -3.13866 -3.13537 0.00560 -0.00738 3.13769 3.13618 -0.00193 -0.00395 3.13378 -3.13599 0.00174 0.00440 -3.14156 -3.13142 0.00581 -0.00247 -3.14020 3.13974 0.00201 -0.00264 -3.13987 3.13545 -0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.002195 0.000518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.836397e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 16 47 3 6 10 4 8 9 5 23 24 7 25 26 7 27 28 29 30 12 14 13 15 11 31 32 16 33 34 17 35 18 36 19 37 20 38 39 40 21 41 22 42 21 43 22 44 45 46 1.4742 0.9908 1.5196 1.4961 1.4909 1.566 1.5551 1.5604 1.5466 1.1086 1.1053 1.5453 1.1069 1.1081 1.5505 1.1051 1.1043 1.1072 1.1085 1.4211 1.4167 1.4185 1.4183 1.5481 1.1161 1.1035 1.5384 1.1067 1.1112 1.4092 1.0944 1.4126 1.0954 1.4155 1.0939 1.4117 1.0955 1.1008 1.1117 1.4158 1.0961 1.4135 1.0962 1.4113 1.0962 1.4136 1.0962 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 3 3 6 2 2 2 4 4 8 3 3 3 5 5 23 4 4 4 7 7 25 2 2 2 7 7 27 5 5 5 6 6 29 3 3 12 3 3 13 2 2 2 11 11 31 10 10 10 16 16 33 8 8 17 9 9 18 8 8 19 9 9 20 1 1 1 11 11 39 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 47 6 10 10 4 8 9 8 9 9 5 23 24 23 24 24 7 25 26 25 26 26 7 27 28 27 28 28 6 29 30 29 30 30 12 14 14 13 15 15 11 31 32 31 32 32 16 33 34 33 34 34 17 35 35 18 36 36 19 37 37 20 38 38 11 39 40 39 40 40 21 41 41 22 42 42 21 43 43 22 44 44 19 45 45 20 46 46 108.6966 111.9229 115.4814 112.1911 109.3703 109.6081 109.0841 111.8984 111.3737 105.4122 112.3495 108.0127 111.3133 108.8564 109.6093 106.4867 110.633 109.5881 109.5825 110.6176 109.4415 106.9004 114.0468 108.4992 108.027 108.4562 110.7456 106.8017 109.5056 110.7601 109.8205 109.4066 110.4418 106.8776 119.1709 122.7659 118.0371 120.767 121.0419 118.0068 112.7469 112.5531 108.1307 108.221 108.5562 106.3737 113.1755 111.3739 107.5943 108.5046 109.5441 106.4207 121.1935 119.0339 119.7726 121.083 120.1804 118.7283 120.9697 120.4857 118.5444 121.1327 118.3156 120.5516 112.3231 104.6348 110.8055 110.2502 110.2531 108.3738 120.2457 119.6878 120.0642 120.3303 119.6439 120.0249 120.389 119.5883 120.0227 120.327 119.6107 120.0621 119.1628 120.433 120.4038 119.1146 120.3895 120.4955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 47 6 6 6 10 10 10 3 3 3 10 10 10 3 3 3 6 6 6 2 2 2 8 8 8 9 9 9 2 2 4 4 9 9 2 2 4 4 8 8 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 2 2 2 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 8 8 35 35 9 9 36 36 8 8 37 37 9 9 38 38 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 16 16 16 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 11 39 40 4 8 9 4 8 9 7 27 28 7 27 28 11 31 32 11 31 32 5 23 24 5 23 24 5 23 24 12 14 12 14 12 14 13 15 13 15 13 15 7 25 26 7 25 26 7 25 26 6 29 30 6 29 30 6 29 30 5 29 30 5 29 30 5 29 30 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 16 33 34 16 33 34 16 33 34 1 39 40 1 39 40 1 39 40 21 41 21 41 22 42 22 42 21 43 21 43 22 44 22 44 19 45 19 45 20 46 20 46 17 45 17 45 18 46 18 59.3289 178.9279 -64.4738 -54.9993 -178.0187 67.0344 75.0026 -48.0167 -162.9636 56.5981 -64.3891 -179.8206 -75.0857 163.9271 48.4956 156.1385 -81.0924 36.1128 -73.9893 48.7797 165.9849 55.6995 -64.3763 179.0602 177.3478 57.2719 -59.2916 -64.9486 174.9756 58.412 -55.3898 126.5075 -176.9012 4.9961 61.8836 -116.2191 -161.8654 23.1663 -41.0494 143.9824 80.507 -94.4613 -55.9104 -178.1436 64.8493 63.6749 -58.5582 -175.5653 179.7804 57.5472 -59.4599 53.2986 174.046 -68.136 174.9272 -64.3255 53.4925 -67.545 53.2024 171.0204 -54.7981 -176.364 66.2611 66.213 -55.3529 -172.7278 -176.8971 61.537 -55.8378 -178.6634 1.2954 -0.4709 179.4879 178.221 -1.9283 0.0979 179.9486 -175.8885 3.0477 -0.7712 178.165 175.9758 -4.1195 0.8725 -179.2228 -60.8639 61.7028 177.9709 173.9761 -63.4571 52.8109 58.9165 -178.5168 -62.2487 177.4925 61.2227 -58.3977 53.3443 -62.9255 177.4542 -62.4494 -178.7193 61.6604 0.5413 179.9978 -179.4172 0.0393 0.218 179.8874 -178.7334 0.9361 0.2063 -179.8307 -179.6473 0.3157 -0.4209 179.7773 179.6765 -0.1253 -0.2257 179.5586 -179.6802 0.1041 0.2548 -179.9929 -179.4134 0.3389 -0.1429 -179.9272 179.8943 0.1099 -0.1549 -179.907 179.646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:21,22,17,19,18,20,5,7,11,12,14,13,15,4,6,10,16,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47ONCCCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s3;s3;s2;s10;s8;s9;s8;s9;s1s11;s12;s13;s14;s15;s17s19;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294639 0.000000 5.597543 1.514027 0.000000 6.695244 2.511941 1.556566 0.000000 7.088796 2.964444 2.560232 1.533307 0.000000 4.846161 1.497001 2.485850 2.907268 2.517894 0.000000 6.101893 2.550580 2.984990 2.529786 1.532174 1.537971 0.000000 5.656515 2.490204 1.537054 2.566236 3.927992 3.832351 4.402138 0.000000 6.282975 2.493154 1.538362 2.555537 3.094887 3.014256 3.659457 2.433048 0.000000 3.803394 1.501998 2.517090 3.100797 3.712962 2.471696 3.130502 2.905145 3.843270 0.000000 2.439389 2.491420 3.832457 4.573821 4.957681 3.087625 4.015168 4.147402 4.915705 1.537296 0.000000 4.976849 2.934656 2.536491 3.867153 5.084660 4.370757 5.298129 1.407129 3.034112 3.272962 4.072184 0.000000 7.682575 3.772693 2.548149 2.925014 3.376479 4.115574 4.374162 3.218970 1.403721 5.037800 6.235453 3.995682 0.000000 6.772042 3.681649 2.573401 2.894265 4.420890 4.930544 5.167222 1.400592 3.450210 3.793942 5.136120 2.416707 3.783696 0.000000 5.808957 2.846332 2.563873 3.811998 4.121824 3.225265 4.285216 3.271564 1.403991 4.269075 4.954424 3.295765 2.416704 4.494352 0.000000 1.436651 2.974266 4.195687 5.329695 5.856834 3.791358 5.047637 4.230100 4.967145 2.538095 1.530547 3.649963 6.352483 5.366015 4.662915 0.000000 5.592576 4.268836 3.830062 4.995999 6.335086 5.734709 6.615452 2.435191 4.289747 4.333671 4.995988 1.394975 5.046586 2.794167 4.522098 4.421097 0.000000 8.523377 4.897296 3.839259 4.291240 4.517038 5.088271 5.436111 4.422921 2.433091 6.262015 7.329318 4.941459 1.397448 4.999872 2.791542 7.276604 5.888725 0.000000 7.237131 4.814965 3.856222 4.290133 5.819146 6.174726 6.514522 2.430848 4.594523 4.741414 5.897159 2.788064 4.881404 1.400011 5.458305 5.918157 2.415418 5.938343 0.000000 6.883297 4.224660 3.849063 4.937449 5.096546 4.398313 5.363239 4.461427 2.432389 5.661718 6.275687 4.395675 2.790387 5.557087 1.397133 5.860421 5.447121 2.415301 6.421367 0.000000 6.718503 5.056744 4.352194 5.170906 6.649074 6.517633 7.143499 2.815842 4.941652 4.971285 5.840444 2.421719 5.428222 2.426078 5.476431 5.518183 1.399580 6.338520 1.395998 6.380762 0.000000 8.179493 5.083655 4.353494 5.135803 5.265402 5.208719 5.865241 4.939878 2.815742 6.528495 7.351472 5.115669 2.423538 5.775854 2.424277 7.072369 6.071866 1.397628 6.637872 1.398066 6.774987 0.000000 6.584380 2.791463 2.186548 1.106501 2.172331 3.320042 2.822521 2.779703 3.502980 2.798659 4.305588 4.066573 3.967933 2.839729 4.684280 5.250237 5.052043 5.353766 4.132105 5.903274 5.082781 6.186927 0.000000 7.646234 3.476206 2.201214 1.107223 2.170137 3.918600 3.485397 2.820496 2.787408 4.092884 5.593782 4.192588 2.630449 2.741658 4.178385 6.245650 5.162138 3.954717 4.075000 5.115344 5.119489 5.031194 1.768612 0.000000 7.977764 3.961563 3.516330 2.173234 1.105819 3.481141 2.177146 4.732654 4.096313 4.472591 5.731310 5.986713 4.146756 4.968668 5.190303 6.769791 7.160420 5.242348 6.337564 6.099455 7.314704 6.125319 2.483715 2.502188 0.000000 7.555408 3.403875 2.853616 2.174676 1.109141 2.836781 2.172902 4.271487 2.791438 4.461802 5.629915 5.343006 2.800394 4.849241 3.722883 6.335314 6.623080 3.713421 6.234640 4.448511 7.007778 4.447900 3.087639 2.482712 1.770045 0.000000 5.325404 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0.77326 0.93386 0.91706 0.22808 0.09497 0.04222 1.17438 0.81407 0.75329 0.52727 0.92374 0.78222 0.91836 -0.05552 0.23779 0.18147 1.17438 0.81412 0.75449 0.53368 0.77419 0.94237 0.90708 0.22173 0.12526 0.00337 1.17438 0.81413 0.75461 0.52938 0.93491 0.78580 0.90313 0.08238 0.21726 0.05472 0.51546 0.25977 0.51776 0.28980 0.51595 0.28049 0.51281 0.26694 0.51295 0.24793 0.51580 0.27838 0.51365 0.28289 0.51624 0.28217 0.51733 0.29040 0.51117 0.24689 0.51286 0.27104 0.51412 0.29476 0.51679 0.23649 0.52122 0.25814 0.52245 0.23194 0.51545 0.21136 0.51420 0.25557 0.52003 0.28826 0.51998 0.24658 0.52031 0.25365 0.52022 0.25388 0.52026 0.24986 0.51990 0.24938 0.52007 0.24875 0.49902 0.17475 -0.0755 -0.8156 -2.6800 2.8024 -125.9293 -129.2430 -131.4107 6.0079 5.4884 -2.3945 2.9317 -0.3820 -2.5497 6.0079 5.4884 -2.3945 14.4914 -51.6848 -5.1161 7.8576 -17.9014 -18.2501 47.7930 -17.1818 1.2559 32.5957 -3269.8253 -2751.5455 -1815.4508 76.4912 141.4906 -85.0510 65.5169 190.7480 78.8054 -1216.4818 -1027.0721 -758.5010 -20.5445 30.2299 45.9322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:21,22,17,19,18,20,5,7,11,12,14,13,15,4,6,10,16,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47ONCCCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s3;s3;s2;s10;s8;s9;s8;s9;s1s11;s12;s13;s14;s15;s17s19;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.414701 0.000000 5.699346 1.519605 0.000000 6.844888 2.517931 1.565965 0.000000 7.243229 2.975792 2.585718 1.546559 0.000000 4.962597 1.496074 2.499010 2.916152 2.528230 0.000000 6.254823 2.555913 3.009771 2.542449 1.545287 1.550492 0.000000 5.749798 2.512674 1.555083 2.585925 3.965625 3.859559 4.432821 0.000000 6.329119 2.508867 1.560356 2.582246 3.132159 3.033667 3.704073 2.478452 0.000000 3.885093 1.490895 2.545849 3.185808 3.799878 2.479093 3.185240 2.918479 3.862133 0.000000 2.502560 2.530629 3.876519 4.674595 5.074286 3.148450 4.120724 4.164925 4.936419 1.548060 0.000000 5.126800 3.029205 2.567529 3.907774 5.145199 4.454324 5.382947 1.421120 3.021889 3.356976 4.159280 0.000000 7.731368 3.823521 2.590667 3.015326 3.519802 4.208782 4.519779 3.227478 1.418548 5.102844 6.294019 3.892970 0.000000 6.824533 3.676425 2.609567 2.919856 4.462901 4.938012 5.169689 1.416670 3.571211 3.757461 5.096305 2.432934 3.904999 0.000000 5.794557 2.847147 2.593944 3.829252 4.117360 3.190652 4.275823 3.365185 1.418271 4.245247 4.919961 3.355896 2.431716 4.655983 0.000000 1.474231 3.074037 4.271622 5.446756 5.986865 3.894199 5.176899 4.285164 5.005241 2.576348 1.538377 3.765365 6.392801 5.375053 4.661891 0.000000 5.733331 4.363151 3.877110 5.050191 6.408015 5.823604 6.704627 2.465771 4.312080 4.410544 5.067357 1.409234 4.961447 2.817276 4.624717 4.517361 0.000000 8.532293 4.958590 3.895605 4.394444 4.678043 5.196914 5.604705 4.448034 2.465089 6.322842 7.374811 4.826862 1.412568 5.150636 2.814183 7.292079 5.783094 0.000000 7.299436 4.841147 3.908486 4.333720 5.877866 6.207808 6.540425 2.464655 4.715160 4.729923 5.869332 2.813363 4.969939 1.415533 5.642434 5.934040 2.437895 6.054355 0.000000 6.822028 4.248895 3.897346 4.988659 5.142375 4.409617 5.407856 4.549436 2.464695 5.651170 6.239873 4.404946 2.814676 5.742512 1.411699 5.830421 5.497394 2.437330 6.619466 0.000000 6.819531 5.127281 4.412694 5.230709 6.725783 6.589202 7.211919 2.858447 5.024890 5.011666 5.863566 2.449555 5.429696 2.452861 5.638876 5.571658 1.415775 6.341941 1.411262 6.523371 0.000000 8.142556 5.138556 4.417084 5.226385 5.385566 5.287744 5.993148 5.003655 2.858751 6.561715 7.360688 5.052493 2.451532 5.960143 2.450765 7.060786 6.030305 1.413525 6.808601 1.413558 6.847891 0.000000 6.739626 2.771477 2.180609 1.108650 2.174685 3.301112 2.801070 2.782544 3.523188 2.877893 4.400652 4.119076 4.050526 2.809026 4.693447 5.361730 5.115730 5.451261 4.137833 5.944872 5.132381 6.270011 0.000000 7.789271 3.489537 2.220855 1.105310 2.181957 3.934034 3.499802 2.848774 2.835033 4.173844 5.687058 4.214188 2.737101 2.811005 4.229354 6.355852 5.201399 4.079045 4.146689 5.201157 5.182309 5.149989 1.773791 0.000000 8.157597 3.976066 3.538354 2.182846 1.106872 3.498797 2.194918 4.762817 4.129841 4.579977 5.873794 6.043121 4.287188 4.995451 5.185790 6.917133 7.227435 5.407958 6.380407 6.144963 7.380192 6.248021 2.495347 2.498788 0.000000 7.654720 3.395377 2.867006 2.183714 1.108133 2.824015 2.180776 4.307035 2.814200 4.513175 5.703611 5.372481 2.958009 4.926622 3.693456 6.421901 6.672936 3.895360 6.322347 4.479252 7.086944 4.571761 3.091331 2.511670 1.779402 0.000000 5.421822 2.123339 2.763342 3.323207 2.797738 1.105076 2.170272 4.186716 2.676544 3.404615 3.985043 4.665356 3.766357 5.363527 2.539741 4.417491 6.071393 4.516543 6.628610 3.554587 6.936229 4.437134 3.985775 4.169179 3.821654 2.640850 0.000000 4.329861 2.116639 3.440249 3.920936 3.497417 1.104269 2.199180 4.627849 3.999364 2.617535 2.717908 5.026523 5.244994 5.734236 3.893684 3.518782 6.337991 6.160572 6.920166 5.055775 7.186981 6.088415 4.123112 4.978518 4.356739 3.836258 1.773721 0.000000 6.837035 3.492267 3.994229 3.508788 2.197004 2.184227 1.107235 5.475298 4.421532 4.158059 4.873646 6.374107 5.132938 6.240496 4.821976 5.908808 7.726928 6.045756 7.622990 5.781636 8.284331 6.338480 3.831597 4.350150 2.575479 2.487596 2.467712 2.542258 0.000000 6.182542 2.879482 3.462353 2.853050 2.185921 2.198471 1.108480 4.660746 4.484152 2.956883 3.857000 5.646772 5.335976 5.223214 5.123134 5.148300 6.869432 6.525718 6.532078 6.350976 7.261875 6.973893 2.661113 3.842241 2.493101 3.094519 3.093583 2.522674 1.779710 0.000000 4.671282 2.178274 3.020809 3.095272 3.525645 2.696294 2.842883 3.539654 4.445679 1.116105 2.173175 4.258320 5.550371 4.085394 5.015751 3.516868 5.260492 6.845183 5.128839 6.417419 5.645963 7.224041 2.511557 4.106599 4.084075 4.432302 3.762009 2.822590 3.796853 2.259956 0.000000 4.178624 2.112897 2.616786 3.335103 4.326970 3.405063 4.037575 2.360475 4.002559 1.103476 2.168270 2.723342 5.136419 2.996802 4.512243 2.800008 3.551662 6.388344 3.772299 5.896725 4.013379 6.718985 2.916274 4.134067 5.057996 5.038671 4.219635 3.677547 5.082386 3.798155 1.776999 0.000000 2.693110 2.828316 4.318791 4.994178 5.055662 2.886148 3.842114 4.923870 5.232360 2.206857 1.106746 5.003015 6.599394 5.924729 5.091932 2.161534 6.029960 7.612269 6.822771 6.345874 6.875724 7.511824 4.808218 6.070430 5.834093 5.630419 3.690126 2.112749 4.378796 3.611445 2.549793 3.100642 0.000000 2.781472 3.460791 4.673171 5.299522 5.768181 4.088027 4.822704 4.767020 5.879380 2.161312 1.111221 4.781796 7.189769 5.470454 5.970599 2.178340 5.480259 8.336321 6.099044 7.307813 6.109068 8.396636 4.812724 6.283570 6.441753 6.519959 5.009789 3.633624 5.579113 4.330172 2.423715 2.485993 1.776237 0.000000 4.485336 2.817702 2.739848 4.266996 5.257622 4.109500 5.285522 2.174130 2.882211 3.358472 3.869026 1.094376 3.961958 3.424413 2.743353 3.212526 2.171456 4.726308 3.907716 3.762240 3.439209 4.653659 4.606796 4.718919 6.261584 5.370242 4.176868 4.560516 6.177677 5.660061 4.392794 3.014583 4.583437 4.652387 0.000000 8.335585 4.214815 2.795970 2.718646 3.380756 4.645980 4.645850 3.280160 2.185103 5.317403 6.667562 4.219848 1.095443 3.559802 3.432122 6.932121 5.165479 2.163994 4.639447 3.909744 5.349818 3.434038 3.677161 2.066666 3.921272 2.969639 4.392762 5.732960 5.312292 5.337421 5.599169 5.253500 7.032681 7.459277 4.540728 0.000000 7.508491 3.980456 2.837092 2.520924 4.026056 5.023178 4.918423 2.185429 3.868913 4.058027 5.525958 3.434342 4.010573 1.093937 5.130935 6.052828 3.910923 5.325310 2.163401 6.214842 3.432072 6.305925 2.274634 2.204351 4.342051 4.576912 5.496796 5.884375 5.956888 4.905058 4.103800 3.453966 6.254888 5.856067 4.341955 3.415164 0.000000 4.748855 2.434771 2.768892 4.131349 4.390240 2.809521 4.174219 3.497079 2.164596 3.699338 4.083837 3.283524 3.419786 4.894575 1.095477 3.704826 4.568979 3.909608 5.839870 2.182925 5.715526 3.446084 4.819479 4.751827 5.496117 4.160333 2.303667 3.249484 4.727373 4.911021 4.572833 4.072880 4.207739 5.164449 2.447322 4.333368 5.449431 0.000000 2.050641 2.761092 3.907140 5.226622 5.674008 3.479064 4.930757 4.101308 4.325248 2.840901 2.179588 3.521403 5.720409 5.369023 3.753557 1.100790 4.454674 6.482553 6.029701 4.831724 5.652416 6.117988 5.368302 6.099262 6.690640 5.929429 3.748306 3.200379 5.596706 5.138389 3.865190 3.176438 2.517384 3.094330 2.718910 6.391267 6.066793 2.732904 0.000000 2.138589 3.427875 4.317854 5.544369 6.344726 4.549930 5.754387 3.926932 5.109958 2.823270 2.187828 3.204696 6.414116 4.877236 4.896674 1.111720 3.672217 7.339258 5.203554 6.055076 4.688442 7.193973 5.396298 6.336158 7.254845 6.807448 5.076046 4.377491 6.605089 5.691982 3.802438 2.592419 3.090257 2.532654 2.837114 6.880639 5.672609 4.068670 1.794203 0.000000 5.636237 5.040282 4.739237 6.028600 7.313861 6.466225 7.499074 3.453347 5.006980 5.076776 5.459129 2.171938 5.697549 3.913294 5.045571 4.619625 1.096066 6.349356 3.434056 5.771481 2.181874 6.391463 6.126718 6.224702 8.188867 7.522791 6.646847 6.869475 8.482488 7.690588 6.016257 4.277375 6.408283 5.859482 2.495511 6.029171 5.006982 4.884760 4.534834 3.706056 0.000000 9.608233 5.936954 4.763772 5.033828 5.296750 6.150955 6.386744 5.222476 3.452396 7.262269 8.388362 5.673113 2.174562 5.707738 3.910307 8.345644 6.504450 1.096187 6.531616 3.433860 6.901812 2.179527 6.074908 4.512334 5.865571 4.477140 5.488938 7.149117 6.783828 7.293193 7.714286 7.277485 8.640803 9.320667 5.686021 2.481346 5.771174 5.005688 7.560195 8.349261 7.090289 0.000000 8.253208 5.764720 4.784428 4.934940 6.470939 7.073443 7.234652 3.451616 5.617756 5.563669 6.738373 3.909541 5.711815 2.176652 6.639704 6.907013 3.434646 6.786627 1.096219 7.586509 2.177492 7.660394 4.625483 4.601434 6.819216 6.961869 7.535386 7.805310 8.311886 7.145699 5.807799 4.599659 7.693829 6.860675 5.003890 5.212563 2.479551 6.887393 7.069568 6.159500 4.345240 7.136575 0.000000 6.745758 4.857055 4.766032 5.938797 6.013606 4.932841 6.074556 5.376746 3.451667 6.196523 6.543081 5.025582 3.910835 6.639595 2.173440 5.954685 6.048877 3.434137 7.446647 1.096211 7.199021 2.179974 6.850042 6.238479 7.039744 5.361022 4.033473 5.384950 6.357503 7.010904 7.027411 6.495895 6.567884 7.627908 4.213723 5.005906 7.184240 2.510206 4.884711 6.249479 6.149589 4.345204 8.452885 0.000000 7.484785 6.187708 5.508409 6.294212 7.802616 7.661121 8.292028 3.954266 6.074587 5.985686 6.728105 3.444024 6.411597 3.447467 6.631232 6.345007 2.185623 7.236457 2.181242 7.433393 1.095822 7.719234 6.148780 6.194072 8.425097 8.166650 8.010752 8.221370 9.369479 8.304714 6.606341 4.949036 7.775725 6.875824 4.345893 6.307491 4.335182 6.696003 6.488387 5.371191 2.519942 7.729578 2.514338 8.058196 0.000000 8.983754 6.200654 5.512737 6.289549 6.378499 6.283287 6.982179 6.051318 3.954591 7.627548 8.363406 6.013088 3.445863 6.970718 3.445762 7.981633 6.893914 2.183145 7.742665 2.184306 7.716205 1.095841 7.345339 6.159249 7.196106 5.495412 5.368222 7.033991 7.239018 7.993425 8.303520 7.787717 8.479352 9.413788 5.578386 4.337367 7.321556 4.355343 6.996402 8.119724 7.159158 2.516400 8.568698 2.518804 8.522677 0.000000 0.990794 4.942086 6.217636 7.251230 7.698045 5.529406 6.683371 6.167629 7.017525 4.132924 2.681327 5.601881 8.410937 7.099876 6.615375 2.022741 6.079440 9.298701 7.490938 7.708424 7.032533 8.996758 6.999269 8.204258 8.539319 8.220303 6.122488 4.870293 7.294123 6.452045 4.777446 4.337954 2.952361 2.542446 5.109671 8.929892 7.751051 5.600429 2.880752 2.429390 5.997656 10.359497 8.371124 7.688005 7.628854 9.871143 0.000000 0.3017253 0.2472453 0.2059602 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= 262 263 263 264 264 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 16653 NPrTT= 83973 LenC2= 15236 LenP2D= 48644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.31D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 263 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -905.443080997222 -905.570945340712 -0.127864343490 -905.822394842523 -0.251449501811 -905.826898080076 -0.004503237553 -905.832771047391 -0.005872967315 -905.833054206593 -0.000283159202 -905.833100794887 -0.000046588294 -905.833107893560 -0.000007098673 -905.833353749532 -0.000245855972 -905.833358618528 -0.000004868996 -905.833355925593 0.000002692936 -905.833359252273 -0.000003326681 -905.833359331083 -0.000000078810 -905.833359332317 -0.000000001234 -905.833359332480 -0.000000000163 -905.833359332537 -0.000000000057 -905.833359333 16 9.017879370609e+02 -5.839737409134e+03 2.165355936980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97167504e-02 -3.20888633e-01 -1.05439843e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009370434 0.013869049 0.021767655 -0.004378548 -0.003999939 -0.007086668 -0.003050243 0.000346704 -0.002401376 0.003812839 -0.004878786 -0.002071058 0.005886072 0.003235768 -0.005310818 -0.000258864 0.005135930 0.011353329 -0.002941071 0.004737613 -0.002496790 -0.001679968 0.008051248 -0.001733803 -0.005882881 0.001444025 -0.005591533 0.000539839 -0.001699177 0.001036145 0.005040831 0.001481561 -0.003378234 -0.000955152 0.005145900 0.006606272 0.001877985 -0.001812026 -0.004754422 0.002664444 0.000254444 -0.006725757 -0.007025264 0.001112389 0.005375091 0.005108053 0.004959405 0.001521848 -0.002764538 -0.000822394 0.008423110 0.008232910 -0.002027929 -0.004244330 0.002328064 -0.006665542 -0.006396854 -0.001264107 0.002565251 0.008080778 -0.001016260 -0.010517829 0.002357292 0.008447784 0.002935740 0.005667239 -0.001143597 -0.000265121 0.000642209 -0.002341778 0.000936699 -0.001640477 0.000077934 -0.000327609 -0.001135610 -0.000982297 -0.000271427 0.000508959 -0.002923672 -0.001298198 -0.003557640 0.004010274 -0.002192924 -0.000957892 0.000184116 0.001516210 0.001069731 -0.000896629 -0.001216416 -0.000909131 -0.000150419 0.000451438 -0.001393689 0.001794275 0.006170293 0.001112689 -0.000579312 -0.002130782 0.001846744 -0.001877827 -0.003186123 -0.000290570 -0.000466414 0.001031739 0.000189781 0.001654503 -0.000883471 -0.002150148 0.000180488 0.001282638 -0.003417866 -0.002751981 0.000954183 -0.001859232 0.000580651 -0.004857180 -0.006709760 0.005462914 -0.004996612 -0.004283370 -0.001406868 -0.001051360 0.004707478 0.004949793 -0.000601918 -0.002055636 0.001021258 -0.003848185 -0.003429023 -0.000636009 0.001794235 0.004747089 -0.000434305 -0.005505538 0.001221463 0.004805348 0.001589658 0.002995090 -0.011481934 -0.005945632 -0.005248305 0.021767655 0.004512395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -905.841159814676 -905.841210562094 -0.000050747418 -905.841209514042 0.000001048053 -905.841211159873 -0.000001645831 -905.841211178722 -0.000000018850 -905.841211188396 -0.000000009674 -905.841211189056 -0.000000000660 -905.841211189100 -0.000000000043 -905.841211189124 -0.000000000024 -905.841211189 9 9.010137269810e+02 -5.800435530307e+03 2.146156886252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.748425 -13.987621 -9.948214 -9.929689 -9.915651 -9.913987 -9.910352 -9.909907 -9.905362 -9.904562 -9.903574 -9.903125 -9.901717 -9.900672 -9.900288 -9.899144 -9.898366 -9.894204 -9.893432 -9.892117 -9.890457 -9.888904 -0.913038 -0.841742 -0.776266 -0.768407 -0.724663 -0.707460 -0.686519 -0.672739 -0.667784 -0.666774 -0.651168 -0.607971 -0.575461 -0.568929 -0.546041 -0.536903 -0.533221 -0.522714 -0.516379 -0.482295 -0.464129 -0.454986 -0.443333 -0.430510 -0.419960 -0.411292 -0.404805 -0.395379 -0.393945 -0.389493 -0.383986 -0.377800 -0.371174 -0.366200 -0.362162 -0.361163 -0.348887 -0.345594 -0.338288 -0.326726 -0.318853 -0.312971 -0.309886 -0.308101 -0.300400 -0.297037 -0.291156 -0.290973 -0.286496 -0.273498 -0.270115 -0.262403 -0.227856 -0.225666 -0.219417 -0.208377 -0.205250 -0.160388 -0.046766 -0.039776 -0.029496 -0.023123 0.046161 0.069977 0.075775 0.085422 0.090773 0.094458 0.097439 0.103409 0.109801 0.114143 0.120090 0.124682 0.128374 0.129803 0.133727 0.137608 0.138700 0.145238 0.147438 0.151697 0.152984 0.157578 0.164081 0.169665 0.177632 0.179498 0.184351 0.186636 0.191316 0.198719 0.204816 0.206916 0.212093 0.215977 0.219360 0.226738 0.227256 0.235872 0.241054 0.244221 0.253967 0.259706 0.263532 0.266888 0.270098 0.279109 0.283750 0.286298 0.291877 0.299311 0.302858 0.310838 0.313615 0.324976 0.326173 0.342369 0.344581 0.352238 0.356059 0.358677 0.362811 0.365696 0.373280 0.376942 0.384388 0.384979 0.388434 0.404068 0.406651 0.406880 0.409281 0.414863 0.420443 0.422696 0.424038 0.430793 0.437953 0.444423 0.445349 0.454388 0.459804 0.476393 0.484012 0.487921 0.498365 0.502311 0.506311 0.521811 0.523977 0.545165 0.554220 0.573257 0.577551 0.591068 0.598689 0.606348 0.610248 0.614274 0.630132 0.633144 0.643043 0.655273 0.656173 0.661169 0.687076 0.698272 0.714984 0.724073 0.728527 0.748896 0.774968 0.798157 0.805387 0.849879 0.862257 0.879250 0.883357 0.894998 0.907285 0.913908 0.918298 0.931270 0.952879 0.965318 0.976811 0.987457 0.991408 1.009135 1.016975 1.028638 1.035227 1.040526 1.050665 1.052943 1.067843 1.079926 1.092184 1.119317 1.130567 1.135207 1.143363 1.157692 1.162548 1.178836 1.199474 1.213976 1.221341 1.232623 1.242201 1.260372 1.273655 1.276681 1.342706 1.353532 1.376559 1.397691 1.402333 1.421573 1.471827 1.528629 1.538954 1.548828 1.637365 1.693432 22.318798 22.398383 22.503352 22.534265 22.561817 22.566206 22.569839 22.592969 22.607830 22.637192 22.654186 22.668118 22.677763 22.687918 22.697888 22.704396 22.718883 22.751448 22.788883 22.804592 31.596789 41.504365 29.119056 22.048806 15.959059 15.959941 15.957985 15.954023 15.957463 15.954333 15.955347 15.956002 15.955528 15.954247 15.955497 15.955659 15.955838 15.954236 15.953553 15.953838 15.956315 15.956828 15.957656 15.957760 2.545044 1.613794 1.501789 1.490086 1.437348 1.450207 1.514286 1.595503 1.618405 1.629984 1.551304 1.587846 1.466964 1.433143 1.414931 1.465979 1.504284 1.415014 1.465735 1.193493 0.995883 1.039120 1.356708 1.236359 1.200983 1.145546 1.294091 1.200578 1.292604 1.261408 1.249766 1.264472 1.199695 1.181807 1.203531 1.262165 1.321032 1.327136 1.355327 1.096104 1.127049 1.217142 1.182317 1.320410 1.321881 1.272594 1.282214 1.305837 1.395902 1.348359 1.429769 1.914755 1.197915 1.141297 1.150662 2.111023 1.340002 1.779315 1.411421 1.346723 1.411767 1.469586 1.437593 1.158220 1.087386 1.625441 1.225848 1.233800 1.430199 1.347854 1.173572 1.351593 1.179333 1.322989 1.339213 1.331831 1.263915 1.192981 1.154430 1.228413 1.383368 1.284506 1.272197 1.388027 1.413063 1.289847 1.299152 1.345187 1.422661 1.452168 1.560172 1.384227 1.330024 1.538647 1.201911 1.342920 1.313340 1.192146 1.269467 1.387677 1.329617 1.356854 1.252523 1.370776 1.240701 1.486221 1.370353 1.231378 1.483049 1.532969 1.591732 1.426760 1.393662 1.579539 1.564071 1.497563 1.546272 1.452426 1.780698 1.662440 1.457247 1.845207 1.571529 1.767414 1.737638 1.959389 1.912967 1.852563 1.976546 2.101039 1.851393 1.672945 1.966678 1.959300 2.035368 2.042171 2.093696 2.370084 2.111111 2.070231 1.998500 2.050390 2.157304 1.817852 2.065192 2.147812 2.116729 2.101300 2.144659 2.084127 1.893539 2.035471 2.024953 1.778549 2.042359 2.068940 2.033618 2.088460 2.338201 2.007962 3.040139 3.034028 1.897051 2.233991 2.112355 1.952622 2.134424 2.104078 2.537214 2.609076 2.439178 2.364992 2.370129 2.537786 2.545035 2.498119 2.930934 2.901205 2.760114 2.736068 2.900713 2.880868 2.913582 2.901533 2.886046 2.969187 2.802553 2.892327 2.847349 2.832915 2.876363 2.940582 2.703695 2.926105 2.915188 3.063551 2.982788 2.727040 2.686582 2.775981 2.680346 2.665825 2.641793 2.642828 2.725850 2.735322 2.752836 2.697917 2.788533 2.697030 2.728090 2.777572 2.993602 2.957202 2.897652 2.887108 3.092296 2.875099 2.822283 2.885316 2.942251 3.091379 2.966045 3.018877 4.420470 4.589972 57.408556 57.405465 57.409326 57.415082 57.410182 57.406417 57.407227 57.404352 57.398595 57.404118 57.394383 57.387144 57.390229 57.376724 57.398510 57.393995 57.406363 57.394774 57.385658 57.388935 80.069549 105.849954 9.010137269810D+02 PT7602.500S 2017-10-12T21:07:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.434882 -0.166817 0.152992 -0.527039 -0.413474 -0.439031 -0.406696 0.363732 0.425255 -0.368090 -0.447528 -0.322086 -0.395076 -0.405653 -0.408811 -0.308465 -0.263346 -0.261764 -0.258704 -0.257057 -0.250663 -0.250704 0.224770 0.192440 0.203552 0.220251 0.239122 0.205824 0.203462 0.201593 0.192265 0.241946 0.216100 0.191119 0.246723 0.220638 0.245608 0.273189 0.230226 0.191713 0.233439 0.226037 0.225899 0.229873 0.230714 0.231174 0.326232 0.00000 -9.91399 -9.91035 -9.90991 -9.90536 -9.90456 -9.90357 -9.90312 -9.90172 -9.90067 -9.90029 -9.89914 -9.89837 -9.89420 -9.89343 -9.89212 -9.89046 -9.88890 -0.91304 -0.84174 -0.77627 -0.76841 -0.72466 -0.70746 -0.68652 -0.67274 -0.66778 -0.66677 -0.65117 -0.60797 -0.57546 -0.56893 -0.54604 -0.53690 -0.53322 -0.52271 -0.51638 -0.48229 -0.46413 -0.45499 -0.44333 -0.43051 -0.41996 -0.41129 -0.40481 -0.39538 -0.39394 -0.38949 -0.38399 -0.37780 -0.37117 -0.36620 -0.36216 -0.36116 -0.34889 -0.34559 -0.33829 -0.32673 -0.31885 -0.31297 -0.30989 -0.30810 -0.30040 -0.29704 -0.29116 -0.29097 -0.28650 -0.27350 -0.27012 -0.26240 -0.22786 -0.22567 -0.21942 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6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13237 0.85947 0.94786 0.90831 0.96366 1.27003 1.19664 0.20361 0.49157 0.47002 1.15941 0.83081 0.82016 0.82743 0.88272 0.89389 1.22224 0.05875 0.04274 0.43593 1.17441 0.81370 0.72157 0.63149 0.81240 0.85196 0.87661 0.00496 -0.05757 0.01967 1.17427 0.81413 0.71724 0.68037 0.91989 0.88187 0.86346 0.19065 0.12711 0.14246 1.17428 0.81419 0.71919 0.65283 0.88851 0.85552 0.91582 0.12841 0.07839 0.18132 1.17431 0.81414 0.72842 0.66111 0.95654 0.79224 0.88735 0.20966 0.09280 0.12003 1.17428 0.81426 0.72196 0.61986 0.88090 0.90574 0.87257 0.14645 0.17638 0.08943 1.17441 0.81376 0.74821 0.47124 0.76858 0.89137 0.91418 0.22291 -0.15462 -0.20920 1.17442 0.81381 0.74957 0.45883 0.90041 0.78713 0.88490 -0.18290 0.13690 -0.13237 1.17431 0.81416 0.72709 0.65711 0.80421 0.92697 0.90218 0.03794 0.16588 0.15272 1.17431 0.81416 0.72668 0.62248 0.87894 0.91741 0.86315 0.17234 0.20055 0.06626 1.17437 0.81393 0.75341 0.54978 0.75931 0.93630 0.92217 0.22185 0.05922 0.14264 1.17436 0.81400 0.74937 0.55869 0.91630 0.79726 0.90629 0.04680 0.23203 0.20260 1.17436 0.81399 0.74840 0.57535 0.77051 0.91675 0.93271 0.25372 -0.00101 0.22885 1.17436 0.81398 0.75026 0.56235 0.94999 0.78683 0.88354 0.16061 0.22342 0.09938 1.17443 0.81424 0.74502 0.59575 0.81273 0.92844 0.83432 0.11318 0.19175 0.08952 1.17441 0.81411 0.75355 0.53506 0.76044 0.91824 0.92871 0.25102 -0.02019 0.13667 1.17441 0.81411 0.75380 0.53490 0.93446 0.78453 0.88620 0.14001 0.20327 0.01958 1.17441 0.81409 0.75268 0.53912 0.76141 0.92509 0.91887 0.23955 0.08975 0.03333 1.17441 0.81410 0.75259 0.54151 0.91583 0.78596 0.90478 -0.05244 0.23750 0.18360 1.17442 0.81415 0.75441 0.54633 0.76102 0.93597 0.90639 0.23728 0.12179 -0.00553 1.17442 0.81416 0.75438 0.54262 0.92755 0.78603 0.89043 0.07523 0.20862 0.07460 0.51476 0.27296 0.51719 0.28225 0.51523 0.28228 0.51282 0.27053 0.51627 0.24276 0.51820 0.27480 0.51299 0.28549 0.51501 0.28608 0.51558 0.29629 0.51452 0.24441 0.51332 0.27011 0.51229 0.30069 0.51573 0.23670 0.51825 0.26232 0.52000 0.23094 0.51306 0.21016 0.51620 0.25317 0.51546 0.29789 0.51627 0.25497 0.51652 0.26221 0.51650 0.26122 0.51668 0.25725 0.51600 0.25692 0.51608 0.25706 0.49209 0.18186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.443559 -0.174075 0.150789 -0.511463 -0.408462 -0.436583 -0.401846 0.359148 0.409305 -0.362582 -0.436290 -0.332978 -0.397688 -0.413629 -0.404712 -0.299374 -0.252017 -0.245271 -0.248292 -0.257834 -0.246223 -0.248031 0.212278 0.200562 0.202491 0.216643 0.240976 0.206991 0.201523 0.198911 0.188135 0.241067 0.216573 0.187015 0.247573 0.219433 0.249058 0.276777 0.230635 0.186655 0.228764 0.221273 0.222275 0.226069 0.227074 0.226859 0.326058 0.00000 -3.79615801e-02 -3.61489049e-01 -1.08583317e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0965 -0.9188 -2.7599 2.9104 -126.0050 -128.8489 -132.2901 5.3344 6.4873 -2.0811 3.0430 0.1991 -3.2421 5.3344 6.4873 -2.0811 12.2957 -55.1802 -11.3653 5.4448 -16.4238 -15.3542 50.3181 -19.2730 1.5111 31.1263 -3240.2612 -2806.8625 -1937.8029 39.2209 128.2834 -82.4312 50.6939 198.6302 61.8521 -1237.2185 -1053.9747 -780.8722 -19.9548 34.5893 49.7224 0 -905.8412112 6.245E-9 1.72E-5 2.2624192,0.1480236,-2.4104428,3.9659982,4.823112,-1.5472357 C01 [X(C20H25N1O1)] -0.0379616 -0.361489 -1.0858332 @ 0.000042920 0.000000320 0.000003216 0.000043931 -0.000005960 0.000052117 0.000013432 -0.000016417 -0.000028393 0.000013207 0.000024533 0.000004127 0.000003265 -0.000004561 0.000007920 0.000007852 0.000055029 -0.000018176 -0.000008920 -0.000012642 0.000010538 -0.000005684 0.000014456 0.000040356 0.000013049 -0.000001826 -0.000010737 -0.000103836 -0.000026124 -0.000024256 0.000045398 0.000012039 -0.000026361 0.000012662 -0.000013486 -0.000033999 -0.000019331 0.000001043 0.000023793 0.000006963 -0.000028079 -0.000004358 0.000005629 -0.000015297 0.000008813 -0.000024318 0.000014344 0.000025025 0.000004018 -0.000009288 -0.000025050 -0.000011356 0.000000070 0.000010230 -0.000002493 0.000021332 0.000000970 0.000004494 -0.000010880 -0.000017862 -0.000009231 0.000010829 0.000000989 -0.000004609 0.000000993 -0.000005762 -0.000005711 0.000009754 0.000001149 -0.000004781 0.000009304 -0.000003180 -0.000006736 0.000002565 -0.000000884 -0.000004962 0.000000043 0.000000208 0.000005361 -0.000018737 0.000010477 -0.000010483 -0.000004457 0.000003051 0.000004374 0.000007454 0.000008335 0.000009191 0.000005838 0.000002544 0.000013953 0.000007994 0.000016395 0.000019279 0.000000299 0.000004786 0.000006634 -0.000002457 -0.000001163 -0.000015709 -0.000005132 0.000011520 -0.000000599 0.000004922 0.000001881 0.000004464 0.000005674 -0.000000725 -0.000006578 -0.000011212 0.000006008 -0.000007906 0.000009920 -0.000005441 0.000004739 -0.000005093 0.000000363 0.000004651 -0.000013261 -0.000006605 -0.000000131 0.000001508 -0.000008671 -0.000004586 0.000000481 -0.000000921 -0.000001252 0.000008018 -0.000005092 -0.000004918 -0.000007972 -0.000002907 0.000004255 0.000006413 -0.000006104 -0.000003046 -0.000012012 -0.000003984 -0.000026549 -0.000010282 -0.000014184 270.22009999999983 AuxInfo=1/0/N:21,22,17,19,18,20,5,7,11,12,14,13,15,4,6,10,16,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47ONCCCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s3;s3;s2;s10;s8;s9;s8;s9;s1s11;s12;s13;s14;s15;s17s19;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000187074 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,5,7,11,12,14,13,15,4,6,10,16,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47ONCCCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s3;s3;s2;s10;s8;s9;s8;s9;s1s11;s12;s13;s14;s15;s17s19;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1362.inp" -scrdir="/scratch/" chk=000187074-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 000187074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000071 0.132856 0.025245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.329686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.4237235094 270 628 270 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:21,22,17,19,18,20,5,7,11,12,14,13,15,4,6,10,16,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47ONCCCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s3;s3;s2;s10;s8;s9;s8;s9;s1s11;s12;s13;s14;s15;s17s19;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.414701 0.000000 5.699346 1.519605 0.000000 6.844888 2.517931 1.565965 0.000000 7.243229 2.975791 2.585718 1.546558 0.000000 4.962597 1.496074 2.499010 2.916152 2.528230 0.000000 6.254824 2.555913 3.009771 2.542449 1.545286 1.550492 0.000000 5.749798 2.512674 1.555083 2.585924 3.965624 3.859559 4.432820 0.000000 6.329119 2.508867 1.560356 2.582246 3.132159 3.033667 3.704073 2.478452 0.000000 3.885093 1.490896 2.545849 3.185808 3.799878 2.479093 3.185240 2.918478 3.862133 0.000000 2.502560 2.530630 3.876518 4.674595 5.074286 3.148450 4.120725 4.164924 4.936419 1.548060 0.000000 5.126801 3.029205 2.567529 3.907774 5.145199 4.454324 5.382947 1.421120 3.021889 3.356976 4.159280 0.000000 7.731368 3.823521 2.590667 3.015326 3.519802 4.208782 4.519779 3.227479 1.418549 5.102844 6.294019 3.892970 0.000000 6.824533 3.676424 2.609567 2.919856 4.462901 4.938012 5.169689 1.416670 3.571211 3.757460 5.096304 2.432934 3.904999 0.000000 5.794557 2.847148 2.593944 3.829253 4.117361 3.190653 4.275823 3.365186 1.418272 4.245247 4.919960 3.355897 2.431717 4.655983 0.000000 1.474231 3.074038 4.271622 5.446756 5.986865 3.894199 5.176899 4.285164 5.005240 2.576348 1.538377 3.765366 6.392801 5.375053 4.661892 0.000000 5.733331 4.363151 3.877110 5.050191 6.408015 5.823604 6.704627 2.465771 4.312080 4.410544 5.067356 1.409234 4.961447 2.817275 4.624717 4.517362 0.000000 8.532293 4.958590 3.895605 4.394444 4.678042 5.196914 5.604705 4.448034 2.465089 6.322841 7.374811 4.826862 1.412568 5.150636 2.814183 7.292079 5.783094 0.000000 7.299436 4.841148 3.908487 4.333720 5.877866 6.207809 6.540426 2.464656 4.715160 4.729923 5.869332 2.813363 4.969939 1.415534 5.642434 5.934041 2.437895 6.054355 0.000000 6.822028 4.248895 3.897346 4.988659 5.142375 4.409617 5.407856 4.549436 2.464695 5.651170 6.239873 4.404945 2.814676 5.742511 1.411698 5.830421 5.497394 2.437330 6.619466 0.000000 6.819531 5.127281 4.412693 5.230708 6.725782 6.589202 7.211919 2.858446 5.024890 5.011665 5.863565 2.449555 5.429696 2.452861 5.638876 5.571658 1.415775 6.341940 1.411261 6.523370 0.000000 8.142556 5.138556 4.417084 5.226386 5.385567 5.287744 5.993148 5.003656 2.858752 6.561715 7.360688 5.052494 2.451532 5.960144 2.450765 7.060786 6.030306 1.413526 6.808601 1.413558 6.847891 0.000000 6.739626 2.771476 2.180609 1.108649 2.174684 3.301112 2.801070 2.782544 3.523188 2.877893 4.400652 4.119076 4.050526 2.809026 4.693448 5.361730 5.115730 5.451261 4.137833 5.944872 5.132380 6.270012 0.000000 7.789271 3.489537 2.220855 1.105311 2.181956 3.934034 3.499802 2.848774 2.835033 4.173844 5.687058 4.214189 2.737101 2.811006 4.229355 6.355853 5.201399 4.079045 4.146690 5.201157 5.182309 5.149990 1.773791 0.000000 8.157597 3.976066 3.538354 2.182847 1.106872 3.498797 2.194917 4.762817 4.129841 4.579977 5.873794 6.043121 4.287188 4.995451 5.185791 6.917134 7.227435 5.407958 6.380407 6.144962 7.380192 6.248021 2.495347 2.498788 0.000000 7.654720 3.395376 2.867006 2.183715 1.108133 2.824015 2.180775 4.307035 2.814200 4.513175 5.703611 5.372482 2.958009 4.926622 3.693457 6.421901 6.672936 3.895360 6.322347 4.479252 7.086944 4.571761 3.091331 2.511670 1.779402 0.000000 5.421823 2.123340 2.763342 3.323207 2.797739 1.105077 2.170273 4.186716 2.676544 3.404616 3.985043 4.665356 3.766357 5.363527 2.539741 4.417491 6.071394 4.516543 6.628611 3.554587 6.936229 4.437134 3.985775 4.169179 3.821654 2.640850 0.000000 4.329862 2.116639 3.440248 3.920936 3.497417 1.104269 2.199180 4.627849 3.999364 2.617535 2.717908 5.026523 5.244995 5.734235 3.893684 3.518782 6.337991 6.160572 6.920166 5.055775 7.186980 6.088415 4.123112 4.978518 4.356739 3.836257 1.773722 0.000000 6.837036 3.492267 3.994229 3.508789 2.197005 2.184228 1.107235 5.475298 4.421532 4.158059 4.873647 6.374108 5.132939 6.240496 4.821977 5.908809 7.726929 6.045757 7.622990 5.781636 8.284331 6.338481 3.831597 4.350150 2.575479 2.487596 2.467713 2.542258 0.000000 6.182542 2.879481 3.462353 2.853050 2.185921 2.198471 1.108480 4.660745 4.484151 2.956883 3.857001 5.646772 5.335976 5.223213 5.123134 5.148300 6.869432 6.525718 6.532079 6.350975 7.261874 6.973893 2.661112 3.842240 2.493101 3.094518 3.093583 2.522674 1.779709 0.000000 4.671283 2.178274 3.020808 3.095271 3.525644 2.696293 2.842883 3.539653 4.445678 1.116106 2.173175 4.258320 5.550371 4.085393 5.015751 3.516869 5.260492 6.845182 5.128839 6.417419 5.645963 7.224041 2.511556 4.106599 4.084074 4.432301 3.762009 2.822589 3.796853 2.259955 0.000000 4.178625 2.112897 2.616785 3.335103 4.326969 3.405063 4.037575 2.360474 4.002559 1.103476 2.168271 2.723342 5.136419 2.996801 4.512243 2.800009 3.551662 6.388343 3.772299 5.896725 4.013379 6.718986 2.916273 4.134067 5.057996 5.038670 4.219636 3.677547 5.082387 3.798155 1.776999 0.000000 2.693110 2.828316 4.318790 4.994178 5.055662 2.886148 3.842115 4.923869 5.232359 2.206857 1.106746 5.003015 6.599394 5.924729 5.091932 2.161534 6.029960 7.612269 6.822771 6.345874 6.875723 7.511824 4.808218 6.070429 5.834093 5.630419 3.690127 2.112748 4.378796 3.611445 2.549793 3.100642 0.000000 2.781473 3.460791 4.673171 5.299522 5.768180 4.088027 4.822704 4.767019 5.879380 2.161312 1.111221 4.781796 7.189769 5.470453 5.970599 2.178340 5.480259 8.336320 6.099044 7.307813 6.109068 8.396636 4.812724 6.283570 6.441752 6.519958 5.009789 3.633624 5.579113 4.330171 2.423715 2.485993 1.776237 0.000000 4.485336 2.817702 2.739848 4.266996 5.257622 4.109500 5.285523 2.174130 2.882212 3.358471 3.869025 1.094377 3.961959 3.424413 2.743353 3.212525 2.171456 4.726308 3.907716 3.762240 3.439209 4.653660 4.606796 4.718920 6.261584 5.370242 4.176868 4.560515 6.177678 5.660060 4.392793 3.014583 4.583436 4.652387 0.000000 8.335585 4.214815 2.795970 2.718647 3.380755 4.645980 4.645850 3.280160 2.185104 5.317403 6.667561 4.219849 1.095443 3.559802 3.432122 6.932122 5.165479 2.163994 4.639448 3.909743 5.349818 3.434038 3.677161 2.066666 3.921272 2.969638 4.392762 5.732960 5.312292 5.337420 5.599169 5.253500 7.032680 7.459277 4.540728 0.000000 7.508491 3.980456 2.837092 2.520924 4.026055 5.023179 4.918423 2.185428 3.868913 4.058027 5.525958 3.434342 4.010573 1.093937 5.130936 6.052828 3.910922 5.325310 2.163402 6.214842 3.432071 6.305926 2.274634 2.204352 4.342051 4.576913 5.496797 5.884375 5.956888 4.905058 4.103799 3.453965 6.254887 5.856067 4.341955 3.415164 0.000000 4.748855 2.434772 2.768893 4.131350 4.390240 2.809521 4.174220 3.497080 2.164597 3.699338 4.083837 3.283524 3.419786 4.894575 1.095477 3.704826 4.568980 3.909608 5.839871 2.182925 5.715526 3.446084 4.819480 4.751827 5.496117 4.160333 2.303667 3.249484 4.727374 4.911021 4.572833 4.072881 4.207739 5.164450 2.447322 4.333368 5.449431 0.000000 2.050641 2.761093 3.907139 5.226622 5.674008 3.479064 4.930757 4.101308 4.325248 2.840901 2.179587 3.521403 5.720410 5.369023 3.753557 1.100790 4.454674 6.482553 6.029701 4.831724 5.652415 6.117989 5.368302 6.099262 6.690640 5.929428 3.748306 3.200378 5.596706 5.138388 3.865190 3.176439 2.517383 3.094330 2.718910 6.391267 6.066793 2.732904 0.000000 2.138589 3.427876 4.317854 5.544369 6.344726 4.549930 5.754388 3.926933 5.109958 2.823270 2.187827 3.204696 6.414117 4.877236 4.896674 1.111720 3.672218 7.339258 5.203555 6.055076 4.688442 7.193973 5.396298 6.336158 7.254845 6.807448 5.076047 4.377491 6.605090 5.691982 3.802438 2.592420 3.090257 2.532654 2.837114 6.880639 5.672609 4.068671 1.794202 0.000000 5.636237 5.040282 4.739237 6.028600 7.313861 6.466225 7.499074 3.453347 5.006981 5.076776 5.459128 2.171938 5.697549 3.913293 5.045572 4.619626 1.096065 6.349355 3.434055 5.771481 2.181873 6.391463 6.126718 6.224702 8.188867 7.522791 6.646847 6.869475 8.482489 7.690587 6.016257 4.277375 6.408283 5.859483 2.495511 6.029172 5.006981 4.884761 4.534834 3.706056 0.000000 9.608233 5.936953 4.763771 5.033828 5.296750 6.150955 6.386743 5.222475 3.452395 7.262268 8.388361 5.673112 2.174561 5.707738 3.910307 8.345643 6.504449 1.096187 6.531615 3.433860 6.901811 2.179527 6.074908 4.512334 5.865571 4.477140 5.488937 7.149116 6.783829 7.293192 7.714285 7.277484 8.640802 9.320666 5.686021 2.481345 5.771174 5.005688 7.560195 8.349260 7.090289 0.000000 8.253209 5.764721 4.784428 4.934940 6.470938 7.073443 7.234652 3.451616 5.617756 5.563670 6.738373 3.909541 5.711815 2.176652 6.639704 6.907014 3.434646 6.786626 1.096219 7.586509 2.177492 7.660394 4.625483 4.601435 6.819217 6.961869 7.535387 7.805310 8.311887 7.145699 5.807799 4.599658 7.693829 6.860675 5.003890 5.212563 2.479551 6.887393 7.069569 6.159501 4.345240 7.136575 0.000000 6.745759 4.857055 4.766032 5.938798 6.013606 4.932840 6.074556 5.376746 3.451667 6.196523 6.543081 5.025582 3.910834 6.639595 2.173439 5.954685 6.048877 3.434137 7.446648 1.096211 7.199021 2.179974 6.850042 6.238479 7.039744 5.361022 4.033473 5.384950 6.357503 7.010904 7.027411 6.495895 6.567884 7.627908 4.213723 5.005906 7.184240 2.510205 4.884711 6.249479 6.149589 4.345204 8.452885 0.000000 7.484785 6.187709 5.508409 6.294212 7.802616 7.661121 8.292028 3.954266 6.074587 5.985686 6.728105 3.444025 6.411597 3.447467 6.631233 6.345008 2.185623 7.236457 2.181241 7.433393 1.095823 7.719234 6.148780 6.194073 8.425097 8.166651 8.010753 8.221370 9.369480 8.304714 6.606341 4.949036 7.775725 6.875825 4.345894 6.307491 4.335182 6.696004 6.488388 5.371192 2.519942 7.729577 2.514337 8.058196 0.000000 8.983754 6.200654 5.512737 6.289550 6.378499 6.283287 6.982179 6.051318 3.954591 7.627547 8.363406 6.013088 3.445863 6.970718 3.445762 7.981633 6.893914 2.183145 7.742665 2.184306 7.716205 1.095841 7.345339 6.159249 7.196107 5.495412 5.368222 7.033991 7.239019 7.993425 8.303520 7.787717 8.479352 9.413787 5.578386 4.337367 7.321556 4.355343 6.996402 8.119724 7.159158 2.516400 8.568698 2.518804 8.522677 0.000000 0.990794 4.942086 6.217635 7.251229 7.698045 5.529406 6.683372 6.167629 7.017525 4.132924 2.681327 5.601881 8.410937 7.099875 6.615375 2.022740 6.079440 9.298701 7.490938 7.708423 7.032532 8.996758 6.999269 8.204258 8.539319 8.220303 6.122488 4.870293 7.294123 6.452045 4.777446 4.337954 2.952361 2.542447 5.109670 8.929892 7.751050 5.600429 2.880752 2.429390 5.997656 10.359496 8.371124 7.688005 7.628855 9.871143 0.000000 C20H25NO 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 0 270.22009999999983 AuxInfo=1/0/N:21,22,17,19,18,20,5,7,11,12,14,13,15,4,6,10,16,8,9,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47ONCCCCCC3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s3;s3;s2;s10;s8;s9;s8;s9;s1s11;s12;s13;s14;s15;s17s19;s18s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3017253 0.2472453 0.2059602 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= 16653 NPrTT= 83973 LenC2= 15236 LenP2D= 48644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.31D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 263 263 263 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -905.470708775637 -905.590727559650 -0.120018784013 -905.828429957425 -0.237702397775 -905.833281254922 -0.004851297498 -905.840543639092 -0.007262384169 -905.841004557582 -0.000460918490 -905.841067721741 -0.000063164159 -905.841074995372 -0.000007273631 -905.841289489161 -0.000214493789 -905.841289862431 -0.000000373270 -905.841289867622 -0.000000005191 -905.841290263000 -0.000000395379 -905.841290275099 -0.000000012099 -905.841290276212 -0.000000001113 -905.841290276313 -0.000000000101 -905.841290276285 0.000000000029 -905.841290276 16 9.010131123318e+02 -5.800434155587e+03 2.146156029470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214170. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.45D+02 6.13D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 6.61D+01 1.26D+00. 141 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 2.82D-01 3.75D-02. 141 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 5.95D-05 5.34D-04. 74 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.40D-08 1.15D-05. 4 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.60D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 9.00D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 645 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.364 7.678 215.690 -2.772 -10.654 210.338 366.168 6.628 363.536 12.708 -44.789 418.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6386.100S 2017-10-12T21:33:48.000+02:00 -18.74843 -13.98761 -9.94823 -9.92969 -9.91565 -9.91401 -9.91035 -9.90992 -9.90539 -9.90457 -9.90359 -9.90316 -9.90172 -9.90069 -9.90030 -9.89915 -9.89839 -9.89422 -9.89344 -9.89212 -9.89046 -9.88890 -0.91304 -0.84174 -0.77628 -0.76841 -0.72467 -0.70746 -0.68652 -0.67275 -0.66779 -0.66678 -0.65117 -0.60797 -0.57547 -0.56893 -0.54605 -0.53691 -0.53323 -0.52272 -0.51638 -0.48230 -0.46414 -0.45499 -0.44334 -0.43052 -0.41996 -0.41130 -0.40481 -0.39538 -0.39395 -0.38950 -0.38399 -0.37780 -0.37118 -0.36620 -0.36216 -0.36116 -0.34889 -0.34560 -0.33829 -0.32674 -0.31886 -0.31298 -0.30989 -0.30811 -0.30041 -0.29704 -0.29116 -0.29098 -0.28650 -0.27350 -0.27012 -0.26240 -0.22787 -0.22568 -0.21942 -0.20838 -0.20525 -0.16038 -0.04678 -0.03979 -0.02951 -0.02313 0.04616 0.06996 0.07576 0.08541 0.09076 0.09446 0.09743 0.10341 0.10980 0.11414 0.12009 0.12468 0.12837 0.12979 0.13371 0.13760 0.13869 0.14523 0.14743 0.15170 0.15298 0.15758 0.16408 0.16966 0.17763 0.17950 0.18435 0.18663 0.19131 0.19871 0.20479 0.20691 0.21210 0.21597 0.21935 0.22671 0.22723 0.23587 0.24101 0.24421 0.25396 0.25955 0.26350 0.26687 0.27008 0.27910 0.28374 0.28628 0.29186 0.29926 0.30275 0.31084 0.31360 0.32493 0.32616 0.34232 0.34456 0.35222 0.35601 0.35867 0.36278 0.36568 0.37328 0.37691 0.38441 0.38494 0.38844 0.40404 0.40661 0.40685 0.40924 0.41481 0.42042 0.42268 0.42403 0.43078 0.43791 0.44438 0.44530 0.45439 0.45980 0.47639 0.48398 0.48792 0.49835 0.50229 0.50630 0.52179 0.52399 0.54518 0.55420 0.57321 0.57755 0.59102 0.59864 0.60633 0.61023 0.61425 0.63012 0.63314 0.64309 0.65522 0.65619 0.66116 0.68707 0.69825 0.71498 0.72406 0.72853 0.74891 0.77492 0.79815 0.80536 0.84986 0.86226 0.87924 0.88334 0.89498 0.90727 0.91390 0.91829 0.93126 0.95286 0.96530 0.97681 0.98744 0.99138 1.00912 1.01698 1.02859 1.03523 1.04052 1.05064 1.05294 1.06781 1.07987 1.09218 1.11930 1.13056 1.13517 1.14336 1.15769 1.16252 1.17882 1.19947 1.21397 1.22134 1.23262 1.24219 1.26035 1.27364 1.27668 1.34270 1.35353 1.37656 1.39769 1.40232 1.42157 1.47183 1.52861 1.53893 1.54883 1.63738 1.69344 22.31878 22.39837 22.50335 22.53426 22.56180 22.56619 22.56983 22.59296 22.60782 22.63719 22.65417 22.66811 22.67776 22.68791 22.69787 22.70438 22.71887 22.75143 22.78887 22.80458 31.59680 41.50436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.443565 -0.173977 0.150737 -0.511768 -0.408246 -0.436622 -0.401910 0.358755 0.409225 -0.362445 -0.436318 -0.332789 -0.397530 -0.413533 -0.404596 -0.299368 -0.251995 -0.245290 -0.248340 -0.257893 -0.246107 -0.248100 0.212339 0.200586 0.202472 0.216639 0.241001 0.207019 0.201525 0.198923 0.188118 0.241040 0.216595 0.187008 0.247523 0.219430 0.249044 0.276708 0.230638 0.186672 0.228767 0.221287 0.222274 0.226074 0.227042 0.226894 0.326061 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 O N C C C C C C C C C C C C C C C C C C C C -0.117505 -0.173977 0.150737 -0.098842 0.010865 0.011398 -0.001463 0.358755 0.409225 0.066713 -0.032716 -0.085266 -0.178099 -0.164489 -0.127888 0.117941 -0.023228 -0.024004 -0.026066 -0.031819 -0.019066 -0.021206 0.00000 -4.13693409e-02 2.62110115e-01 -1.11406061e+00 2.20364184e+02 7.67787074e+00 2.15690491e+02 -2.77209581e+00 -1.06535671e+01 2.10338281e+02 -15.8264 -5.9289 -3.8280 -0.0007 -0.0005 -0.0005 14.7602 38.8460 47.6406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.5601 38.8341 47.5722 59.3825 76.9807 81.1083 94.7488 107.1036 152.7700 163.0631 210.1674 221.8284 264.3871 267.0225 282.2411 289.5892 306.0016 324.6023 338.9392 340.4766 401.5010 403.3246 412.6947 453.5615 457.7342 481.7129 499.3667 539.9913 552.6320 607.7731 616.8354 617.9361 637.0228 673.7481 702.5322 712.6752 744.6916 757.8560 785.4199 803.4037 812.4382 839.2505 851.8153 855.4791 863.6748 867.4335 915.9307 920.9078 935.3775 939.8951 958.1147 973.7070 977.2408 986.0320 990.5923 991.4676 994.9375 1000.6844 1019.1326 1021.7057 1027.9925 1030.5949 1035.8592 1057.9778 1075.8970 1082.0395 1086.1565 1101.0583 1108.1563 1121.7481 1154.2121 1170.0629 1171.5568 1173.0612 1186.2280 1194.5779 1197.4254 1199.5727 1210.0414 1251.5081 1263.0266 1278.1742 1302.3386 1309.0908 1315.7609 1319.5056 1333.5936 1336.9920 1339.9756 1350.4345 1353.7956 1363.8484 1374.6093 1377.5091 1381.5094 1430.8298 1435.0784 1459.6453 1460.6829 1467.2754 1471.9496 1475.2360 1480.3190 1482.0941 1485.3741 1486.9216 1586.7181 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