Gaussian 09 GINC-KIMIK2076 CBGUSER 000239117 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.2915999999998 0 1 AuxInfo=1/0/N:19,20,25,26,27,28,11,12,9,10,13,15,14,16,21,23,22,24,8,7,4,5,6,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(22,23)(24,25)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:60NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s4;s4;s7s9;s7s10;s5;s6;s5;s6;s1;s2;s8;s8;s13s17;s14s18;s15s17;s16s18;s1;s1;s2;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19257.inp" -scrdir="/scratch/" chk=000239117.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 000239117 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 14 14 12 12 12 12 12 12 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 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 17 25 26 18 27 28 4 5 6 29 9 10 13 15 14 16 8 11 12 19 20 30 11 31 12 32 33 34 21 35 22 36 23 37 24 38 21 23 22 24 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.4317 1.4906 1.4903 1.4318 1.4906 1.4904 1.5188 1.5167 1.5165 1.1285 1.4042 1.4016 1.4042 1.4008 1.4039 1.4011 1.5168 1.4032 1.4021 1.5344 1.5343 1.1215 1.3957 1.089 1.3965 1.0903 1.0884 1.0884 1.3918 1.0903 1.3921 1.0901 1.394 1.0917 1.3938 1.0917 1.4144 1.4124 1.4141 1.4126 1.0961 1.0948 1.0953 1.0954 1.0947 1.0961 1.0876 1.0874 1.0872 1.0872 1.1044 1.1019 1.1008 1.1044 1.1007 1.102 1.1008 1.1044 1.1019 1.1007 1.102 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 17 17 25 18 18 27 4 4 4 5 5 6 3 3 9 3 3 13 3 3 14 8 8 11 7 7 7 19 19 20 4 4 11 4 4 12 7 7 9 7 7 10 5 5 21 6 6 22 5 5 23 6 6 24 1 1 21 2 2 22 8 8 8 39 39 40 8 8 8 42 42 43 13 13 17 14 14 18 15 15 17 16 16 18 1 1 1 49 49 50 1 1 1 52 52 53 2 2 2 55 55 56 2 2 2 58 58 59 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 26 27 28 28 5 6 29 6 29 29 9 10 10 13 15 15 14 16 16 11 12 12 19 20 30 20 30 30 11 31 31 12 32 32 9 33 33 10 34 34 21 35 35 22 36 36 23 37 37 24 38 38 21 23 23 22 24 24 39 40 41 40 41 41 42 43 44 43 44 44 17 45 45 18 46 46 17 47 47 18 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 115.8271 115.9791 111.0605 115.8451 115.9394 111.0443 111.7819 111.9783 106.8843 111.9105 106.9209 106.9788 118.8653 122.0934 119.0405 119.0499 122.315 118.634 119.1636 122.2075 118.6281 119.8049 121.2333 118.9618 110.5474 110.5693 108.832 111.3412 107.7164 107.716 120.4756 119.9376 119.5846 120.4277 119.9609 119.6107 120.4983 120.0727 119.4289 120.5948 119.8433 119.5619 121.0362 119.7386 119.2234 121.0411 119.7744 119.1832 120.9821 119.8904 119.1274 120.9895 119.7992 119.2112 120.3912 120.8902 118.414 120.4669 120.8091 118.4179 111.0554 111.1963 111.8567 107.799 107.2669 107.4592 111.86 111.2051 111.0589 107.4642 107.2317 107.8125 120.4253 119.1339 120.4352 120.4209 119.1146 120.4588 120.5059 118.8921 120.5951 120.5003 118.9293 120.5633 109.3998 109.3865 113.9095 106.8132 108.4921 108.5956 109.3366 113.9714 109.374 108.5713 106.7788 108.5594 113.9218 109.3881 109.3864 108.5085 108.5839 106.8071 113.9604 109.3747 109.3474 108.5632 108.556 106.7911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 17 17 17 26 26 26 17 17 17 25 25 25 27 27 28 28 18 18 18 28 28 28 18 18 18 27 27 27 5 5 6 6 29 29 4 4 6 6 29 29 4 4 5 5 29 29 3 3 10 10 3 3 9 9 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 20 20 20 30 30 30 7 7 7 19 19 19 30 30 30 4 4 31 31 4 4 32 32 5 5 35 35 6 6 36 36 5 5 37 37 6 6 38 38 1 1 23 23 1 1 21 21 2 2 24 24 2 2 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 17 25 25 25 25 25 25 26 26 26 26 26 26 18 18 18 18 27 27 27 27 27 27 28 28 28 28 28 28 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 8 8 8 8 8 8 11 11 11 11 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 12 12 12 12 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 21 23 21 23 49 50 51 49 50 51 52 53 54 52 53 54 22 24 22 24 55 56 57 55 56 57 58 59 60 58 59 60 9 10 9 10 9 10 13 15 13 15 13 15 14 16 14 16 14 16 11 31 11 31 12 32 12 32 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 19 20 30 19 20 30 9 33 9 33 10 34 10 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 7 33 7 33 7 34 7 34 17 45 17 45 18 46 18 46 17 47 17 47 18 48 18 48 13 45 13 45 15 47 15 47 14 46 14 46 16 48 16 48 28.6856 -157.7529 161.5256 -24.9129 -57.9235 -174.604 63.6743 167.0148 50.3343 -71.3874 58.3547 -63.3412 174.9507 -166.6573 71.6467 -50.0614 28.0672 -158.387 160.8576 -25.5967 63.5543 -58.0645 -174.7308 -71.4483 166.9329 50.2666 -63.3897 174.9042 58.2869 71.5671 -50.139 -166.7563 -79.1214 100.552 154.3934 -25.9333 37.5478 -142.7788 154.5849 -25.8066 -78.893 100.7156 37.9378 -142.4536 -80.2814 99.4099 153.3032 -27.0055 36.5072 -143.8015 -179.9901 0.5469 0.3265 -179.1365 179.9309 0.2219 -0.3963 179.8947 179.7447 0.2403 0.1216 -179.3828 -179.766 0.3608 -0.1559 179.9709 179.7551 0.1823 0.0526 -179.5201 -179.7659 0.3777 -0.073 -179.9294 117.8599 -118.3764 -0.2521 -62.0848 61.6789 179.8032 179.8924 -0.1862 -0.1616 179.7598 -179.9631 0.0023 0.0917 -179.9429 -55.4116 -175.4519 64.3976 -178.7294 61.2304 -58.9202 63.3802 -56.66 -176.8106 -64.5035 175.3312 55.2656 58.8017 -61.3636 178.5709 176.6924 56.5271 -63.5385 -0.0486 -179.9704 179.4163 -0.5056 0.1894 -179.776 179.8995 -0.066 0.2498 179.3931 179.7568 -1.0999 0.2554 179.3897 179.8307 -1.035 -0.1817 -179.2274 179.6925 0.6467 -0.215 -179.2539 179.6422 0.6033 173.1422 -5.9899 -0.5764 -179.7086 -173.143 5.8864 0.543 179.5724 173.1657 -5.957 -0.532 -179.6546 -173.163 5.8601 0.5123 179.5353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 326 360 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 60 60 60 1.00e+00 60 T 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= 27028 NPrTT= 136144 LenC2= 21619 LenP2D= 64228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.04D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00312 0.00314 0.00367 0.00497 0.00521 0.00529 0.00546 0.00548 0.00554 0.00613 0.00732 0.01263 0.01377 0.01424 0.01430 0.01476 0.01484 0.01728 0.01848 0.01938 0.01946 0.02026 0.02038 0.02047 0.02052 0.02074 0.02076 0.02083 0.02084 0.02087 0.02095 0.02097 0.02103 0.02107 0.02110 0.02117 0.02128 0.02130 0.02135 0.02143 0.03793 0.04705 0.04894 0.05476 0.05481 0.05522 0.05526 0.05690 0.06456 0.06541 0.06899 0.06906 0.06911 0.06939 0.07038 0.07186 0.07204 0.07286 0.15503 0.15685 0.15948 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16018 0.16035 0.16048 0.16056 0.16098 0.16164 0.16501 0.16908 0.18281 0.19325 0.19414 0.22000 0.22004 0.22012 0.22942 0.22945 0.23003 0.23429 0.23987 0.24037 0.24362 0.24936 0.24983 0.24999 0.25000 0.25018 0.25139 0.26141 0.28566 0.28971 0.29060 0.30533 0.30669 0.30689 0.30817 0.31367 0.31960 0.32721 0.32959 0.33196 0.33204 0.33294 0.33335 0.33401 0.33462 0.33465 0.33469 0.33538 0.33552 0.33578 0.33602 0.33682 0.33934 0.34118 0.34152 0.34200 0.34247 0.34268 0.34439 0.34619 0.34670 0.34777 0.34791 0.34865 0.34919 0.34951 0.34995 0.35017 0.35125 0.35237 0.36045 0.39519 0.40335 0.40792 0.40942 0.41346 0.41527 0.41662 0.43018 0.43526 0.44406 0.44533 0.44939 0.45173 0.45451 0.45603 0.45742 0.45803 0.46490 0.46827 0.48468 0.51033 RFO step: Lambda=-4.67348113D-08. 1 2 0.00095618 0.00000064 0.00000768 0.00000766 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 2.65086 2.76993 2.76986 2.65112 2.77017 2.77002 2.91108 2.90714 2.90791 2.09984 2.67871 2.67764 2.67926 2.67512 2.67988 2.67477 2.89470 2.67985 2.68099 2.93346 2.93334 2.09621 2.66737 2.07416 2.66887 2.07063 2.07446 2.07372 2.65896 2.07488 2.65866 2.07511 2.66388 2.07135 2.66403 2.07119 2.70542 2.70225 2.70548 2.70229 2.08795 2.09060 2.09003 2.09002 2.09070 2.08789 2.06746 2.06721 2.06751 2.06728 2.09801 2.08211 2.09757 2.09811 2.09749 2.08217 2.09751 2.09802 2.08214 2.09771 2.08215 2.09798 2.09483 2.09328 2.09495 2.09490 2.09329 2.09497 1.95886 1.96987 1.84795 1.97107 1.85227 1.85173 2.08422 2.14089 2.05780 2.08980 2.14844 2.04456 2.08904 2.14906 2.04487 2.11016 2.11972 2.05330 1.94811 1.94945 1.87495 1.93288 1.87693 1.87766 2.11359 2.08034 2.08923 2.11090 2.07890 2.09328 2.11438 2.08033 2.08848 2.11640 2.08909 2.07769 2.13077 2.07900 2.07340 2.13091 2.07880 2.07346 2.12587 2.08339 2.07382 2.12545 2.08156 2.07606 2.11734 2.11952 2.04632 2.11699 2.11943 2.04675 1.93915 1.93194 1.93687 1.89168 1.88048 1.88167 1.93639 1.93191 1.93984 1.88160 1.88034 1.89169 2.10724 2.07442 2.10152 2.10673 2.07553 2.10092 2.11161 2.07109 2.10047 2.11168 2.07167 2.09981 1.95448 1.91042 1.95367 1.88158 1.87948 1.88135 1.95464 1.95263 1.91104 1.87900 1.88212 1.88159 1.95306 1.95501 1.91054 1.87960 1.88106 1.88169 1.95344 1.91090 1.95439 1.88150 1.87857 1.88220 -0.00882 3.12756 -3.13338 0.00299 -1.05344 -3.13908 1.05928 2.07110 -0.01453 -2.09936 1.06151 -1.04996 -3.13484 -2.06305 2.10866 0.02378 0.00172 3.13810 -3.13123 0.00515 1.05217 -1.06066 3.13633 -2.09808 2.07228 -0.01391 -1.05534 -3.14054 1.05597 2.09490 0.00970 -2.07698 -1.34867 1.76676 2.68311 -0.48465 0.66472 -2.50303 2.66301 -0.50939 -1.36939 1.74140 0.65224 -2.52015 -1.33671 1.78172 2.70138 -0.46337 0.67942 -2.48533 3.11721 -0.01627 0.00054 -3.13294 -3.11309 0.04467 0.00271 -3.12271 3.11474 -0.02042 0.00214 -3.13302 -3.11234 0.04511 -0.00080 -3.12654 3.11962 -0.01522 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0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00007 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00005 0.00006 -0.00001 -0.00013 0.00002 0.00007 -0.00006 0.00010 0.00002 0.00000 0.00000 0.00000 0.00012 -0.00009 -0.00004 0.00005 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00006 -0.00006 0.00003 -0.00008 0.00001 0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00007 -0.00008 0.00002 0.00004 -0.00007 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00006 0.00007 0.00001 -0.00007 -0.00004 0.00011 -0.00007 -0.00002 -0.00007 -0.00001 0.00005 0.00002 0.00003 -0.00009 -0.00004 -0.00002 0.00007 0.00003 0.00005 0.00004 -0.00006 0.00003 0.00004 -0.00004 0.00000 0.00004 -0.00006 0.00002 0.00004 -0.00008 0.00004 0.00004 0.00000 -0.00007 0.00010 -0.00002 -0.00005 -0.00003 0.00005 0.00001 -0.00004 0.00004 -0.00003 0.00020 -0.00024 0.00002 -0.00003 0.00008 -0.00002 0.00014 0.00000 -0.00015 0.00003 0.00000 -0.00003 -0.00100 -0.00057 0.00115 0.00158 0.00027 0.00012 0.00022 -0.00188 -0.00203 -0.00193 -0.00178 -0.00175 -0.00174 0.00037 0.00040 0.00040 -0.00020 0.00024 -0.00107 -0.00063 0.00178 0.00185 0.00202 0.00265 0.00272 0.00289 -0.00071 -0.00083 -0.00071 -0.00158 -0.00170 -0.00158 -0.00017 -0.00015 0.00001 0.00003 -0.00008 -0.00006 -0.00046 -0.00078 -0.00059 -0.00091 -0.00053 -0.00086 -0.00048 -0.00075 -0.00027 -0.00054 -0.00037 -0.00064 0.00006 -0.00002 0.00004 -0.00004 0.00007 0.00002 0.00009 0.00004 -0.00010 -0.00009 0.00020 0.00022 0.00014 0.00018 -0.00017 -0.00013 0.00004 0.00013 0.00029 0.00038 -0.00007 0.00000 -0.00033 -0.00026 0.00001 -0.00010 -0.00006 -0.00013 -0.00024 -0.00019 0.00000 -0.00010 0.00013 0.00003 0.00012 0.00007 -0.00001 -0.00006 -0.00010 -0.00010 -0.00009 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00010 0.00010 0.00007 0.00007 0.00007 0.00004 0.00006 0.00006 0.00003 -0.00015 -0.00005 -0.00007 0.00003 -0.00010 -0.00005 -0.00006 0.00000 0.00000 0.00034 -0.00001 0.00032 0.00019 0.00062 0.00010 0.00054 -0.00007 -0.00050 -0.00010 -0.00053 -0.00011 -0.00040 -0.00018 -0.00047 0.00018 -0.00016 -0.00024 -0.00058 -0.00015 0.00029 0.00027 0.00071 -0.00019 -0.00063 -0.00061 -0.00105 0.00016 0.00045 0.00058 0.00087 2.65084 2.76993 2.76986 2.65112 2.77013 2.77001 2.91109 2.90706 2.90781 2.09982 2.67870 2.67767 2.67925 2.67513 2.67988 2.67478 2.89462 2.67985 2.68100 2.93350 2.93340 2.09620 2.66735 2.07417 2.66884 2.07064 2.07447 2.07373 2.65895 2.07490 2.65864 2.07512 2.66385 2.07137 2.66401 2.07121 2.70543 2.70227 2.70548 2.70232 2.08796 2.09059 2.09003 2.09002 2.09070 2.08790 2.06748 2.06723 2.06754 2.06728 2.09804 2.08211 2.09755 2.09813 2.09750 2.08217 2.09758 2.09798 2.08214 2.09774 2.08216 2.09797 2.09484 2.09328 2.09491 2.09485 2.09334 2.09496 1.95874 1.96990 1.84802 1.97101 1.85237 1.85175 2.08422 2.14088 2.05780 2.08992 2.14835 2.04452 2.08909 2.14905 2.04482 2.11017 2.11972 2.05329 1.94817 1.94939 1.87498 1.93280 1.87694 1.87770 2.11359 2.08037 2.08921 2.11089 2.07889 2.09330 2.11438 2.08032 2.08848 2.11641 2.08909 2.07767 2.13079 2.07906 2.07332 2.13093 2.07885 2.07339 2.12589 2.08342 2.07377 2.12546 2.08160 2.07600 2.11741 2.11952 2.04625 2.11696 2.11955 2.04667 1.93913 1.93188 1.93686 1.89172 1.88051 1.88170 1.93630 1.93187 1.93982 1.88167 1.88037 1.89174 2.10728 2.07436 2.10154 2.10677 2.07549 2.10092 2.11165 2.07103 2.10049 2.11172 2.07160 2.09985 1.95452 1.91042 1.95361 1.88168 1.87946 1.88130 1.95462 1.95267 1.91105 1.87897 1.88216 1.88156 1.95326 1.95477 1.91056 1.87957 1.88114 1.88167 1.95358 1.91090 1.95425 1.88153 1.87857 1.88218 -0.00982 3.12699 -3.13224 0.00457 -1.05317 -3.13896 1.05950 2.06922 -0.01656 -2.10129 1.05973 -1.05171 -3.13659 -2.06268 2.10906 0.02418 0.00152 3.13834 -3.13230 0.00452 1.05395 -1.05881 3.13835 -2.09543 2.07500 -0.01102 -1.05605 -3.14137 1.05526 2.09332 0.00800 -2.07855 -1.34884 1.76661 2.68311 -0.48462 0.66464 -2.50309 2.66255 -0.51017 -1.36999 1.74048 0.65171 -2.52101 -1.33719 1.78098 2.70111 -0.46391 0.67905 -2.48597 3.11726 -0.01629 0.00057 -3.13298 -3.11303 0.04469 0.00280 -3.12267 3.11464 -0.02051 0.00235 -3.13280 -3.11219 0.04529 -0.00097 -3.12667 3.11966 -0.01509 0.00012 -3.13463 -3.11835 0.04037 0.00037 -3.12410 2.05581 -2.05292 0.00225 -1.08941 1.08505 3.14022 -3.14140 0.00130 0.00369 -3.13680 -3.13838 -0.00136 -0.00030 3.13672 -0.99940 -3.10210 1.09248 3.10008 0.99738 -1.09122 1.05298 -1.04973 -3.13833 -1.09908 3.09591 0.99272 1.08393 -1.00426 -3.10745 3.13057 1.04237 -1.06081 -0.00389 3.13660 3.12962 -0.01308 -0.00297 -3.14003 3.12237 -0.01469 -0.00227 3.13616 3.13290 -0.01186 -0.00156 3.13592 3.13322 -0.01250 -0.00049 -3.13592 3.12530 -0.01013 0.00058 -3.13426 3.12510 -0.00974 3.13772 -0.00066 0.00071 -3.13766 -3.13637 -0.00104 0.00063 3.13595 3.13942 0.00201 0.00241 -3.13500 -3.13894 -0.00422 -0.00194 3.13279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004907 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.911410e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 17 25 26 18 27 28 4 5 6 29 9 10 13 15 14 16 8 11 12 19 20 30 11 31 12 32 33 34 21 35 22 36 23 37 24 38 21 23 22 24 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.4028 1.4658 1.4657 1.4029 1.4659 1.4658 1.5405 1.5384 1.5388 1.1112 1.4175 1.4169 1.4178 1.4156 1.4181 1.4154 1.5318 1.4181 1.4187 1.5523 1.5523 1.1093 1.4115 1.0976 1.4123 1.0957 1.0978 1.0974 1.4071 1.098 1.4069 1.0981 1.4097 1.0961 1.4097 1.096 1.4316 1.43 1.4317 1.43 1.1049 1.1063 1.106 1.106 1.1064 1.1049 1.0941 1.0939 1.0941 1.094 1.1102 1.1018 1.11 1.1103 1.1099 1.1018 1.11 1.1102 1.1018 1.1101 1.1018 1.1102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 17 17 25 18 18 27 4 4 4 5 5 6 3 3 9 3 3 13 3 3 14 8 8 11 7 7 7 19 19 20 4 4 11 4 4 12 7 7 9 7 7 10 5 5 21 6 6 22 5 5 23 6 6 24 1 1 21 2 2 22 8 8 8 39 39 40 8 8 8 42 42 43 13 13 17 14 14 18 15 15 17 16 16 18 1 1 1 49 49 50 1 1 1 52 52 53 2 2 2 55 55 56 2 2 2 58 58 59 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 26 27 28 28 5 6 29 6 29 29 9 10 10 13 15 15 14 16 16 11 12 12 19 20 30 20 30 30 11 31 31 12 32 32 9 33 33 10 34 34 21 35 35 22 36 36 23 37 37 24 38 38 21 23 23 22 24 24 39 40 41 40 41 41 42 43 44 43 44 44 17 45 45 18 46 46 17 47 47 18 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 120.025 119.9362 120.0316 120.0289 119.9364 120.0329 112.2346 112.8655 105.8796 112.9342 106.1272 106.0961 119.4169 122.6637 117.9032 119.7367 123.0964 117.1447 119.6932 123.1321 117.1621 120.9033 121.4509 117.6456 111.6187 111.6951 107.4265 110.7461 107.5403 107.5818 121.0997 119.1948 119.7038 120.9455 119.112 119.9359 121.1448 119.1939 119.6612 121.2607 119.6962 119.0426 122.0842 119.1178 118.7971 122.092 119.1066 118.8003 121.8034 119.3694 118.8211 121.779 119.2644 118.9495 121.3144 121.4394 117.2455 121.2948 121.4346 117.2699 111.105 110.6922 110.9742 108.3852 107.7437 107.8118 110.9468 110.6903 111.1446 107.808 107.7357 108.3859 120.7359 118.8557 120.4081 120.7065 118.9192 120.3738 120.9862 118.6648 120.3479 120.9903 118.698 120.3105 111.9836 109.4591 111.9372 107.8066 107.6863 107.7932 111.9929 111.8772 109.4947 107.659 107.8377 107.8071 111.9022 112.0141 109.4661 107.6932 107.7769 107.8132 111.9239 109.4866 111.9785 107.8023 107.6339 107.8423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 26 26 17 17 17 26 26 26 17 17 17 25 25 25 27 27 28 28 18 18 18 28 28 28 18 18 18 27 27 27 5 5 6 6 29 29 4 4 6 6 29 29 4 4 5 5 29 29 3 3 10 10 3 3 9 9 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 20 20 20 30 30 30 7 7 7 19 19 19 30 30 30 4 4 31 31 4 4 32 32 5 5 35 35 6 6 36 36 5 5 37 37 6 6 38 38 1 1 23 23 1 1 21 21 2 2 24 24 2 2 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 17 17 17 17 25 25 25 25 25 25 26 26 26 26 26 26 18 18 18 18 27 27 27 27 27 27 28 28 28 28 28 28 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 8 8 8 8 8 8 11 11 11 11 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 12 12 12 12 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 21 23 21 23 49 50 51 49 50 51 52 53 54 52 53 54 22 24 22 24 55 56 57 55 56 57 58 59 60 58 59 60 9 10 9 10 9 10 13 15 13 15 13 15 14 16 14 16 14 16 11 31 11 31 12 32 12 32 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 19 20 30 19 20 30 9 33 9 33 10 34 10 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 7 33 7 33 7 34 7 34 17 45 17 45 18 46 18 46 17 47 17 47 18 48 18 48 13 45 13 45 15 47 15 47 14 46 14 46 16 48 16 -0.5053 179.1958 -179.5295 0.1715 -60.3579 -179.8559 60.6923 118.6654 -0.8326 -120.2844 60.8202 -60.1585 -179.6133 -118.204 120.8173 1.3625 0.0984 179.7999 -179.4063 0.2952 60.2847 -60.7712 179.6986 -120.211 118.733 -0.7972 -60.4666 -179.9396 60.5027 120.0287 0.5558 -119.002 -77.273 101.2281 153.7307 -27.7682 38.0856 -143.4133 152.579 -29.1859 -78.4605 99.7746 37.3708 -144.3941 -76.5877 102.0853 154.7777 -26.5494 38.9278 -142.3992 178.6029 -0.9319 0.0307 -179.5041 -178.3671 2.5592 0.1555 -178.9182 178.4613 -1.1701 0.1228 -179.5086 -178.3237 2.5846 -0.0458 -179.1375 178.7412 -0.8719 -0.0097 -179.6229 -178.6645 2.3129 0.0398 -178.9828 117.7888 -117.6179 0.1322 -62.4112 62.1821 179.9322 -179.9889 0.08 0.2036 -179.7274 -179.8233 -0.0817 -0.017 179.7246 -57.2556 -177.7316 62.5998 177.622 57.146 -62.5226 60.3326 -60.1435 -179.8121 -62.9785 177.3769 56.8748 62.1008 -57.5438 -178.0459 179.3648 59.7201 -60.782 -0.2142 179.7165 179.3183 -0.751 -0.1643 -179.9075 178.9018 -0.8414 -0.13 179.6694 179.5026 -0.698 -0.0997 179.6391 179.5145 -0.7467 -0.0243 -179.6467 179.0722 -0.5501 0.0394 -179.5568 179.0651 -0.5312 179.7677 -0.0285 0.0546 -179.7417 -179.6923 -0.0762 0.0205 179.6365 179.8865 0.1515 0.173 -179.562 -179.857 -0.2673 -0.144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2915999999998 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0.00000 0.00001 0.00018 0.00021 0.00003 0.00004 0.00006 0.00002 -0.00002 -0.00025 0.00007 -0.00084 0.00009 0.00006 0.00107 0.00010 0.00000 0.00002 -0.00584 0.00029 -0.00115 0.00045 0.00009 0.00017 0.00005 0.00371 -0.00122 0.00036 -0.00062 -0.00013 -0.00851 0.00433 -0.00516 0.00008 0.01527 0.01427 0.00311 -0.00321 -0.00618 0.01322 0.01232 0.00632 0.00095 -0.03205 -0.03539 0.00849 0.00189 -0.00463 -0.00745 0.01964 -0.05139 0.02091 0.01076 -0.02174 0.01475 0.01149 0.01154 0.04619 -0.02452 0.02713 -0.02460 0.00214 0.00875 0.00381 -0.06305 0.01187 -0.05297 0.00815 0.00565 -0.13225 -0.01004 -0.02972 0.01155 -0.02978 0.01390 0.00386 0.01910 0.01483 0.01402 0.02102 0.02708 0.00129 0.00340 -0.02070 0.02062 0.01009 -0.01638 0.00576 0.00656 0.05552 0.05091 0.03759 -0.02804 -0.02804 0.05398 -0.04428 -0.01768 0.05750 -0.02844 -0.81680 -0.47893 0.02766 -0.05907 -0.10875 0.02160 -0.17624 0.05363 -0.07422 0.17476 -0.01996 -0.08019 -0.35917 -0.20103 -0.43748 -0.04408 -0.06636 -0.56561 0.68173 -0.09549 -0.07899 -0.46665 0.12459 -0.04546 0.03293 -0.05540 -0.00054 0.02995 0.21482 0.06105 0.20389 -0.44512 -0.37292 0.69399 -0.40050 -0.06097 0.34314 0.06544 -0.06472 0.11095 0.11447 0.31119 -0.05791 -0.29044 0.03251 -0.21693 0.00756 0.01598 -0.39101 0.33632 -0.11348 0.28342 -0.06217 -0.19478 -0.15502 -0.06820 -0.17186 -0.22634 -0.32428 -0.03363 -0.32804 0.44421 -0.51265 -0.80022 1.09126 -0.30165 -0.25791 0.33524 -0.32391 0.27685 0.25329 0.19078 -0.34179 0.11652 -0.01505 -0.27246 -0.01125 0.00517 -0.05088 0.47753 0.09402 -0.04994 -0.38207 0.13356 -0.20427 -0.03901 -0.02009 0.03947 0.16110 -0.45555 0.21762 -0.13345 0.10254 0.11809 0.01412 -0.08145 0.14936 -0.04395 0.19989 0.09273 -0.23338 0.00582 -0.07617 -0.21930 -0.10484 0.00556 -0.05049 0.06747 -0.06736 -0.15063 0.03830 -0.21503 -0.12467 -0.07744 0.03857 -0.08758 -0.17797 0.07590 -0.04133 -0.11417 0.07957 0.01782 0.02703 0.02646 0.04130 -0.06708 -0.06436 0.00402 0.00992 -0.01042 0.11125 0.00499 -0.14658 0.07365 -0.07193 -0.00943 -0.09858 0.06588 -0.29401 0.26227 0.38188 0.09305 -0.04807 0.07161 -0.20983 -1.00101 -0.46319 -0.78450 0.61007 0.39067 -0.18242 0.08323 -0.00922 0.05467 -0.23186 0.07042 0.04030 0.18641 0.21252 0.09257 0.00719 -0.02651 -0.36745 0.04608 -0.27375 0.17980 0.23655 0.11365 0.66443 0.36842 -0.27308 -0.42798 -0.30346 1.05996 0.14844 -0.68153 -0.22865 1.00758 -0.18846 0.59318 -0.75660 0.02763 0.18051 0.50696 0.70542 0.00535 0.27953 0.32543 0.14389 -0.59450 -0.04689 0.10333 0.58097 -0.20011 0.31516 -1.22907 0.65807 -0.02650 -0.09044 0.17610 0.01093 0.01811 -0.05269 -0.05090 -0.06169 0.05580 0.02751 -0.00528 0.00532 0.00017 -0.13260 -0.03190 -0.00304 0.07660 0.00488 0.01180 0.01028 -0.05248 0.01350 -0.03276 0.02360 0.00171 0.00086 0.01091 0.01405 -0.00068 0.02733 -0.00822 -0.02959 -0.00455 -0.02715 0.02814 0.00069 0.01379 0.01188 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -0.9046 1.0822 -1.8579 2.3326 -150.6192 -149.9851 -159.7869 7.2597 4.8891 -1.2705 2.8446 3.4786 -6.3232 7.2597 4.8891 -1.2705 -92.5488 139.9433 5.5544 14.3549 -76.7142 -20.3803 -9.9679 11.5245 -54.2575 -9.5050 -9152.1793 -8466.2736 -1303.0930 127.8111 55.1327 4.5694 -56.0420 70.2583 27.5236 -3049.4810 -1821.4307 -1685.1727 56.6342 225.2483 -28.6440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2915999999998 AuxInfo=1/0/N:19,20,25,26,27,28,11,12,9,10,13,15,14,16,21,23,22,24,8,7,4,5,6,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(22,23)(24,25)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:60NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s4;s4;s7s9;s7s10;s5;s6;s5;s6;s1;s2;s8;s8;s13s17;s14s18;s15s17;s16s18;s1;s1;s2;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1298759 0.1239312 0.0700937 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= 319 320 321 322 324 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 27028 NPrTT= 136144 LenC2= 21360 LenP2D= 63442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.99D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 318 320 321 322 323 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1117.39434651308 -1117.57567654863 -0.181330035548 -1117.85194402351 -0.276267474876 -1117.83599535132 0.015948672189 -1117.89454208749 -0.058546736173 -1117.89684292544 -0.002300837943 -1117.89706984562 -0.000226920185 -1117.89710961063 -0.000039765009 -1117.89741255482 -0.000302944192 -1117.89746268473 -0.000050129911 -1117.89745621183 0.000006472901 -1117.89746394055 -0.000007728721 -1117.89746416267 -0.000000222115 -1117.89746416872 -0.000000006047 -1117.89746416896 -0.000000000241 -1117.89746416902 -0.000000000065 -1117.89746416918 -0.000000000156 -1117.89746417 17 1.112862968030e+03 -7.518558827285e+03 2.826610954286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 402653184 MDV= 402410699 LenX= 402410699 LenY= 402291922 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. -3.55877396e-01 4.25756053e-01 -7.30972574e-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 50 51 52 53 54 55 56 57 58 59 60 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 -0.011942402 0.011811630 -0.015678656 0.017165211 0.004044828 -0.014879303 0.000105692 0.000540526 0.011246980 -0.004004754 0.003511883 0.006855973 0.006229159 0.001397713 0.006379884 -0.001771654 -0.005676231 0.006744014 0.009490344 -0.008570738 0.001919550 0.002445214 -0.005286225 0.004614095 -0.002137604 -0.001499947 0.003313694 -0.001777223 0.004846948 -0.005593342 -0.000293887 -0.003080525 0.003183951 0.002595851 0.001149819 -0.004730647 -0.000474935 0.002577418 0.002105627 0.002265653 -0.000578727 0.002177871 0.005332903 0.000678037 -0.004159517 -0.001763306 -0.005068978 -0.004205570 -0.010505352 -0.016708097 0.001465024 -0.009391189 0.017401815 0.000166688 0.000388126 -0.004544189 -0.002373726 0.004398034 0.001055750 0.002381480 -0.006205919 0.001039070 0.002303058 0.003841980 0.005051144 0.002425393 -0.001793209 -0.003467480 -0.005399106 -0.001895269 0.002821875 -0.005655875 0.005749161 -0.010732603 0.010551535 0.005931498 -0.010598806 0.010971004 -0.012884020 0.000568488 0.009743696 -0.012758814 0.000494586 0.010177289 0.000226962 -0.000269733 -0.010185787 -0.003051224 0.005639250 -0.004186462 -0.003597516 -0.000646345 0.004397175 -0.001601171 0.002955721 -0.000391525 0.003475504 -0.004308318 0.002411297 0.002661764 0.001859514 -0.004574355 0.000442749 0.002941678 0.003530642 0.002274545 -0.001798959 0.003803091 0.002305159 -0.000421804 -0.000475871 -0.001498500 -0.001872820 -0.000487187 -0.004431991 -0.004097312 0.000105232 0.006858286 -0.003329369 -0.001600235 -0.001094589 0.005511061 -0.004119976 -0.001892728 0.004338003 -0.005112410 0.006699760 -0.003590093 -0.001791452 0.000282938 0.002415881 0.005499528 -0.002041096 0.001072378 0.002282355 0.001854993 0.001518346 0.002294675 0.000888367 -0.001512950 -0.003040496 -0.001654998 -0.000137108 -0.002982701 -0.002350861 -0.000754830 -0.001889937 0.000296212 -0.001383204 -0.001193481 -0.000334431 0.006312765 -0.004146370 -0.002255081 -0.000261722 -0.001113817 -0.000415669 0.006557391 -0.004024641 -0.001416501 0.000114955 0.001244239 0.005939769 -0.002985574 -0.003657623 0.000596024 0.002237750 -0.001846143 -0.001265891 0.000338012 -0.001268058 0.006137360 -0.003000378 -0.003527184 0.000684805 0.001242778 0.001208042 0.000937764 0.002136049 -0.001211634 0.017401815 0.005219102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.91510255674 -1117.91513200468 -0.000029447938 -1117.91513215888 -0.000000154206 -1117.91513218991 -0.000000031027 -1117.91513227294 -0.000000083037 -1117.91513227574 -0.000000002796 -1117.91513227595 -0.000000000213 -1117.91513227595 0.000000000007 -1117.91513228 8 1.111885722083e+03 -7.453885940912e+03 2.795050078795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 402653184 MDV= 402410699 LenX= 402410699 LenY= 402291922 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 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.15905 0.83126 0.80490 0.69842 0.96461 1.09961 1.03777 0.10464 0.27142 0.18252 1.15905 0.83126 0.80488 0.69856 1.12932 0.94226 1.03029 0.30033 0.08462 0.17377 1.17426 0.81385 0.71158 0.77519 0.86428 0.86801 0.91771 0.06879 0.07248 0.23409 1.17441 0.81384 0.75192 0.44383 0.86489 0.84435 0.86459 -0.06847 -0.02065 -0.12140 1.17435 0.81390 0.74670 0.42800 0.88126 0.84510 0.86638 -0.12105 0.00706 -0.11620 1.17435 0.81389 0.74668 0.42979 0.83940 0.88424 0.86898 0.03378 -0.12801 -0.12963 1.17443 0.81396 0.75546 0.41132 0.86729 0.84090 0.86521 -0.06944 -0.05412 -0.15613 1.17433 0.81409 0.72221 0.61008 0.85514 0.87818 0.88362 0.06574 0.12202 0.10792 1.17438 0.81398 0.74928 0.56096 0.88687 0.84851 0.87994 0.13966 0.14315 0.22941 1.17437 0.81393 0.74823 0.58296 0.88028 0.86669 0.87005 0.07781 0.21052 0.18184 1.17439 0.81401 0.74890 0.57066 0.88395 0.85741 0.87103 0.16109 0.24076 0.15648 1.17437 0.81398 0.74759 0.56441 0.88598 0.85205 0.87926 0.15028 0.14698 0.21003 1.17438 0.81396 0.74849 0.57301 0.90360 0.83703 0.87191 0.09645 0.20514 0.23391 1.17438 0.81396 0.74820 0.57315 0.81760 0.91825 0.87719 0.21301 0.08263 0.23345 1.17438 0.81392 0.74847 0.58056 0.92254 0.82884 0.86326 0.15016 0.13308 0.18331 1.17438 0.81392 0.74862 0.58238 0.81973 0.92693 0.86737 0.20131 0.09137 0.17354 1.17442 0.81408 0.76429 0.33838 0.85605 0.82703 0.88326 -0.07759 0.05993 -0.03738 1.17442 0.81408 0.76427 0.33884 0.84564 0.83561 0.88494 0.08145 -0.09005 -0.04607 1.17428 0.81433 0.72664 0.68950 0.92017 0.90784 0.86846 0.23079 0.21508 0.14891 1.17428 0.81432 0.72661 0.68958 0.88035 0.89503 0.92119 0.16703 0.17907 0.24750 1.17431 0.81408 0.74334 0.54746 0.92182 0.84783 0.86528 0.14914 0.16683 0.13971 1.17431 0.81408 0.74329 0.54784 0.84005 0.92769 0.86728 0.22623 0.10077 0.12893 1.17431 0.81407 0.74316 0.54620 0.89084 0.86385 0.88049 0.04579 0.22114 0.19812 1.17431 0.81407 0.74310 0.54601 0.84301 0.90751 0.88458 0.24175 0.02731 0.19643 1.17426 0.81439 0.73330 0.70266 0.82097 0.95264 0.91056 0.13155 0.22261 0.18443 1.17426 0.81439 0.73330 0.70268 0.95602 0.88088 0.84728 0.22848 0.17126 0.13865 1.17426 0.81439 0.73330 0.70276 0.91445 0.85484 0.91483 0.18918 0.16194 0.18750 1.17426 0.81439 0.73330 0.70262 0.90319 0.94030 0.84060 0.18140 0.22314 0.13416 0.51241 0.27680 0.51820 0.27603 0.51674 0.25006 0.51486 0.23087 0.51705 0.25650 0.51745 0.25901 0.51717 0.25429 0.51723 0.25479 0.51580 0.23720 0.51528 0.23523 0.51102 0.26243 0.51124 0.28034 0.51152 0.27699 0.51148 0.27718 0.51124 0.28080 0.51096 0.26213 0.51859 0.25005 0.51866 0.24986 0.51852 0.24985 0.51861 0.24990 0.51109 0.25853 0.51371 0.27313 0.51123 0.25805 0.51100 0.25790 0.51122 0.25819 0.51373 0.27312 0.51119 0.25764 0.51114 0.25884 0.51371 0.27312 0.51118 0.25828 0.51375 0.27318 0.51104 0.25795 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 N N C C C C C C 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 H H H H H H H -0.154204 -0.154327 -0.500235 0.452682 0.474494 0.466528 0.551120 -0.233310 -0.426148 -0.406702 -0.478678 -0.424918 -0.457891 -0.451822 -0.398510 -0.399564 0.397531 0.396876 -0.696008 -0.694960 -0.369793 -0.370470 -0.377968 -0.378075 -0.647378 -0.647208 -0.647457 -0.647348 0.210788 0.205771 0.233200 0.254268 0.226456 0.223542 0.228547 0.227978 0.246997 0.249493 0.226550 0.208414 0.211483 0.211343 0.207964 0.226914 0.231362 0.231480 0.231625 0.231487 0.230383 0.213162 0.230713 0.231097 0.230587 0.213141 0.231173 0.230028 0.213168 0.230539 0.213077 0.231015 0.00000 -8.37676938e-01 3.80823642e-01 -4.99750763e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1292 0.9680 -1.2702 2.6615 -147.8582 -135.1783 -161.3731 8.6613 3.2814 -1.2819 0.2784 12.9582 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-0.000006924 0.000005848 -0.000002615 -0.000000716 0.000008792 -0.000008858 0.000012231 -0.000006098 0.000021662 0.000006991 -0.000013384 -0.000005808 0.000005981 -0.000012019 0.000015610 -0.000005846 -0.000009816 -0.000000605 0.000001221 0.000006431 -0.000001634 0.000009318 -0.000008984 0.000002990 0.000006592 -0.000001637 0.000015153 -0.000005309 0.000002944 -0.000000006 -0.000001297 -0.000002122 -0.000000668 0.000003233 0.000000015 0.000020376 0.000001165 -0.000001585 -0.000000503 -0.000014061 -0.000011648 -0.000009129 0.000000225 -0.000000098 0.000002884 -0.000001715 -0.000014704 0.000000025 0.000001133 -0.000000984 0.000000497 -0.000006101 0.000001417 340.2915999999998 AuxInfo=1/0/N:19,20,25,26,27,28,11,12,9,10,13,15,14,16,21,23,22,24,8,7,4,5,6,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(22,23)(24,25)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:60NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s4;s4;s7s9;s7s10;s5;s6;s5;s6;s1;s2;s8;s8;s13s17;s14s18;s15s17;s16s18;s1;s1;s2;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000239117 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C26H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.2915999999998 0 1 AuxInfo=1/0/N:19,20,25,26,27,28,11,12,9,10,13,15,14,16,21,23,22,24,8,7,4,5,6,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(22,23)(24,25)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:60NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s4;s4;s7s9;s7s10;s5;s6;s5;s6;s1;s2;s8;s8;s13s17;s14s18;s15s17;s16s18;s1;s1;s2;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1856.inp" -scrdir="/scratch/" chk=000239117-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239117 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 14 14 12 12 12 12 12 12 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 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000061 0.079782 0.022397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.474730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2429.0350084518 344 800 344 101 101 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 60 60 60 1.00e+00 60 T C26H32N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2915999999998 AuxInfo=1/0/N:19,20,25,26,27,28,11,12,9,10,13,15,14,16,21,23,22,24,8,7,4,5,6,17,18,3,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(22,23)(24,25)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:60NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s4;s4;s7s9;s7s10;s5;s6;s5;s6;s1;s2;s8;s8;s13s17;s14s18;s15s17;s16s18;s1;s1;s2;s2;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1298759 0.1239312 0.0700937 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= 27028 NPrTT= 136144 LenC2= 21360 LenP2D= 63442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.99D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 319 320 321 321 321 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1117.43208161584 -1117.60052627316 -0.168444657321 -1117.86177442457 -0.261248151410 -1117.42034719708 0.441427227493 -1117.85999393210 -0.439646735021 -1117.91452309437 -0.054529162265 -1117.91471262774 -0.000189533370 -1117.91474978568 -0.000037157946 -1117.91495163015 -0.000201844465 -1117.91499472109 -0.000043090938 -1117.91498399624 0.000010724841 -1117.91499748310 -0.000013486853 -1117.91499792112 -0.000000438025 -1117.91499793360 -0.000000012473 -1117.91499793434 -0.000000000743 -1117.91499793446 -0.000000000122 -1117.91499793453 -0.000000000067 -1117.91499793 17 1.111886431700e+03 -7.453887165297e+03 2.795050727210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378382 IEndB= 378382 NGot= 402653184 MDV= 402410123 LenX= 402410123 LenY= 402291346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 402652236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 6.02D+02 1.01D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.42D+02 1.63D+00. 180 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 5.83D-01 6.11D-02. 180 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.49D-04 1.42D-03. 106 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.47D-08 1.18D-05. 27 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.31D-12 9.49D-08. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 2.23D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 859 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.061 -8.217 340.854 -4.579 -1.616 238.428 580.697 -18.228 547.727 -7.335 -9.360 489.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10013.600S 2018-01-10T18:59:07.000+01:00 -14.01023 -14.01001 -9.92948 -9.92919 -9.92306 -9.92286 -9.92276 -9.92263 -9.89810 -9.89805 -9.89466 -9.89459 -9.88715 -9.88603 -9.88573 -9.88473 -9.88384 -9.88359 -9.88329 -9.88328 -9.88262 -9.88241 -9.88142 -9.88100 -9.88100 -9.88031 -9.87451 -9.87425 -0.85544 -0.85516 -0.77059 -0.75516 -0.74619 -0.71851 -0.69370 -0.66563 -0.66548 -0.66111 -0.65511 -0.64969 -0.64402 -0.64306 -0.61363 -0.60388 -0.58468 -0.56282 -0.53862 -0.52867 -0.52818 -0.52199 -0.50290 -0.49254 -0.48576 -0.46398 -0.46138 -0.43514 -0.42808 -0.42255 -0.41261 -0.40543 -0.40522 -0.40097 -0.38962 -0.38557 -0.38485 -0.38159 -0.37316 -0.36390 -0.36123 -0.35821 -0.35776 -0.35709 -0.35691 -0.35541 -0.35470 -0.35253 -0.34415 -0.33881 -0.33172 -0.33143 -0.32862 -0.31713 -0.31121 -0.30766 -0.29944 -0.29883 -0.29335 -0.28437 -0.28104 -0.27700 -0.26998 -0.26768 -0.26651 -0.23435 -0.22776 -0.21004 -0.20489 -0.20407 -0.19359 -0.15089 -0.14487 -0.02834 -0.01987 -0.01567 -0.01074 -0.00250 0.00300 0.07797 0.07816 0.08736 0.08877 0.09642 0.10064 0.10157 0.10183 0.10388 0.11019 0.11203 0.11538 0.11986 0.12105 0.12176 0.13758 0.13896 0.13944 0.14326 0.14715 0.14737 0.14802 0.14829 0.15420 0.15789 0.15868 0.16405 0.16701 0.17147 0.17638 0.17810 0.18018 0.18299 0.18990 0.19012 0.19141 0.19768 0.20245 0.20549 0.20820 0.21436 0.21676 0.22039 0.22227 0.22302 0.22345 0.22762 0.23006 0.23580 0.24160 0.24327 0.24686 0.26056 0.26448 0.26649 0.26941 0.28416 0.28569 0.29042 0.29328 0.29529 0.31281 0.31604 0.31683 0.32115 0.32642 0.32742 0.33115 0.33320 0.33652 0.33752 0.33876 0.34099 0.34497 0.35228 0.35389 0.35785 0.36025 0.36386 0.36935 0.37215 0.37617 0.37862 0.38039 0.38424 0.39404 0.39668 0.40179 0.40424 0.40454 0.41250 0.41680 0.42477 0.42656 0.43563 0.43772 0.43841 0.44097 0.44488 0.44648 0.44968 0.45225 0.45541 0.45908 0.46616 0.47375 0.47937 0.48123 0.48578 0.49580 0.50096 0.50639 0.51209 0.53209 0.53949 0.54528 0.55394 0.56230 0.56498 0.57521 0.59087 0.59946 0.60255 0.61080 0.61901 0.62240 0.63961 0.64449 0.65477 0.66058 0.66201 0.66887 0.67651 0.69166 0.70504 0.71197 0.72013 0.72710 0.75538 0.75978 0.76798 0.77947 0.78440 0.78955 0.80034 0.81925 0.82417 0.85119 0.85196 0.88810 0.90834 0.91392 0.91685 0.92042 0.93160 0.94855 0.96043 0.96972 0.97021 0.99183 0.99815 1.00468 1.01315 1.02482 1.02899 1.03285 1.04923 1.05123 1.06030 1.06060 1.06668 1.07916 1.08900 1.09268 1.09804 1.10121 1.10405 1.10840 1.11038 1.11956 1.12293 1.13195 1.13705 1.13752 1.14733 1.15633 1.16192 1.17604 1.19583 1.19868 1.21844 1.23035 1.24301 1.24660 1.27747 1.32054 1.32477 1.34207 1.35407 1.38185 1.41820 1.43001 1.43872 1.49840 1.50871 1.52491 1.54331 1.59166 1.59363 22.31346 22.40450 22.40605 22.53297 22.53317 22.55804 22.57679 22.57707 22.59777 22.60161 22.60355 22.60986 22.62175 22.62879 22.63348 22.66925 22.69000 22.69053 22.69914 22.76138 22.76526 22.77131 22.77779 22.81407 22.82151 22.82304 31.56749 31.56812 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 N N C C C C C C 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 H H H H H H H -0.154190 -0.154385 -0.500231 0.452905 0.474509 0.466530 0.551411 -0.233221 -0.426212 -0.406896 -0.478726 -0.425099 -0.457919 -0.451857 -0.398640 -0.399402 0.397323 0.396912 -0.696085 -0.694978 -0.369503 -0.370546 -0.377983 -0.377905 -0.647361 -0.647331 -0.647237 -0.647287 0.210756 0.205727 0.233177 0.254267 0.226438 0.223589 0.228595 0.227964 0.247053 0.249448 0.226541 0.208431 0.211494 0.211336 0.207959 0.226908 0.231295 0.231475 0.231662 0.231389 0.230366 0.213178 0.230702 0.231120 0.230612 0.213156 0.231126 0.229974 0.213098 0.230512 0.213073 0.230983 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 24 25 26 27 28 N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.154190 -0.154385 -0.289475 0.452905 0.474509 0.466530 0.551411 -0.027494 -0.193035 -0.152629 -0.252287 -0.201510 -0.229324 -0.223893 -0.151588 -0.149954 0.397323 0.396912 -0.049619 -0.048774 -0.138209 -0.139071 -0.146321 -0.146516 0.026885 0.027557 0.026960 0.027280 0.00000 -4.68377010e-01 -7.91975263e-01 4.99986511e-01 3.62060636e+02 -8.21700157e+00 3.40853657e+02 -4.57931888e+00 -1.61554754e+00 2.38427715e+02 -8.9313 -6.2709 -3.7686 0.0002 0.0003 0.0005 13.1694 16.5559 24.3263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3915 16.3813 24.2462 25.5186 29.9866 37.7044 44.9481 71.1223 76.4555 77.5596 83.6563 95.9373 108.5218 116.7395 158.0564 169.5925 176.1647 200.7616 201.7355 208.4023 213.5419 226.7317 228.8446 239.5280 255.2741 284.6900 300.9036 315.0131 339.5359 358.3774 376.3476 406.0416 415.6979 418.3639 420.7166 425.1855 465.1873 468.3751 475.9718 515.9903 521.7174 532.1586 561.4658 568.9519 589.5611 630.3358 633.7888 635.5028 705.7234 713.9075 716.6486 743.2362 748.9638 758.3363 793.4706 806.1146 809.9826 812.3561 822.1192 846.9631 853.6952 860.6024 872.0676 889.9047 915.8410 940.3122 943.0137 945.0141 946.1156 953.2278 957.3086 959.1507 963.6826 978.4707 998.4427 999.6856 1012.2798 1052.0713 1054.5098 1056.4811 1109.0995 1109.5443 1109.5886 1111.9793 1112.0055 1114.2569 1127.6059 1131.6016 1154.8267 1159.1669 1163.9771 1174.0052 1189.5751 1195.0370 1202.4970 1213.7038 1216.2277 1220.2909 1261.2839 1263.8453 1265.7756 1266.1417 1293.4332 1307.7650 1319.5729 1333.3378 1338.7400 1355.2526 1356.2829 1371.1750 1375.6181 1384.1485 1385.3931 1395.4954 1410.7997 1421.5798 1423.4045 1434.9999 1436.1704 1457.0855 1458.7522 1461.1497 1462.8515 1465.3380 1468.0006 1471.7682 1473.1515 1478.3133 1484.1211 1494.4774 1495.0739 1503.4574 1507.1767 1507.1871 1522.8013 1526.5150 1563.1109 1567.0313 1579.5775 1619.1002 1631.8614 1633.6691 2928.7562 2928.9031 2937.8067 2938.2719 2955.9790 2971.7553 2974.5699 2975.9714 2991.0552 2991.1462 2993.6675 2993.7345 3064.2038 3071.4249 3075.7078 3080.3094 3087.4660 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