Gaussian 09 GINC-KIMIK2035 CBGUSER 000197605 EM64L-G09RevD.01 6-Nov-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 486.01029999999986 0 1 AuxInfo=1/0/N:26,23,22,24,21,25,15,13,18,16,17,19,14,20,27,12,2,1,10,8,9,11,7,4,6,5,3/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,18.2,21.2,22.4,23.2,25.1/rA:50Br2BrOOOO1N2NN2NN4CCCC3C3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;;s1;s3;s12;s4s12;s12;s7s13;s1s14;s2s15;s5s17s18;s6s8s16;s8;s21;s22;s23;s9s24;s5;s9s10s11;s13;s13;s14;s15;s4;s22;s22;s21;s21;s8;s23;s23;s24;s24;s25;s25;s26;s26;s26;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19156.inp" -scrdir="/scratch/" chk=000197605.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000197605 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 79 79 16 16 16 16 14 14 14 14 14 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 3 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 26 17 18 7 12 14 32 19 26 20 16 20 21 37 25 27 27 47 48 27 49 50 13 14 15 16 28 29 17 30 18 31 20 19 19 22 35 36 23 33 34 24 38 39 25 40 41 42 43 44 45 46 1.9009 1.8999 1.3667 1.5076 1.4377 0.9882 1.3829 1.4538 1.2133 1.3061 1.3928 1.4794 1.0215 1.4729 1.2891 1.4291 1.0185 1.0259 1.4886 1.0286 1.0346 1.543 1.5627 1.4972 1.5192 1.1097 1.1026 1.5036 1.1215 1.3398 1.0932 1.4989 1.3427 1.4796 1.5386 1.1178 1.1133 1.5352 1.1082 1.1091 1.5336 1.1082 1.1075 1.5398 1.1085 1.1096 1.1182 1.113 1.0969 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 19 3 20 20 21 25 27 27 47 27 27 49 3 3 3 13 13 14 12 12 12 16 16 28 4 4 4 12 12 17 12 12 18 7 7 13 1 1 14 2 2 15 5 5 17 6 6 8 8 8 8 22 22 35 21 21 21 23 23 33 22 22 22 24 24 38 23 23 23 25 25 40 9 9 9 24 24 42 5 5 5 44 44 45 9 9 10 3 4 5 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 12 32 26 16 21 37 37 27 47 48 48 49 50 50 13 14 15 14 15 15 16 28 29 28 29 29 12 17 30 17 30 30 18 31 31 13 20 20 14 19 19 15 19 19 17 18 18 8 16 16 22 35 36 35 36 36 23 33 34 33 34 34 24 38 39 38 39 39 25 40 41 40 41 41 24 42 43 42 43 43 44 45 46 45 46 46 10 11 11 109.0587 110.4476 114.6855 110.9654 122.4084 120.4757 116.4009 123.9065 116.5642 113.736 108.6902 111.4889 111.0207 106.6091 102.989 105.2492 106.0719 112.7698 114.6628 113.7522 99.9963 113.0119 113.3768 110.5275 113.8976 106.1717 109.5344 112.0066 101.9726 112.0079 109.4699 111.3866 120.5949 115.3569 124.0477 112.7154 127.1774 119.4407 114.5842 124.4223 120.979 121.2434 117.9104 120.8461 123.1315 115.5293 121.0323 124.2035 125.7204 109.9582 111.3803 109.1888 108.6051 109.8985 110.8268 106.8162 113.1956 109.7477 108.3512 109.9665 109.9012 105.3714 111.198 109.7936 110.1895 109.8883 109.7833 105.8498 112.8928 109.6854 110.2871 108.7136 109.9209 105.0311 111.603 104.8452 113.2438 109.3577 111.053 106.3535 101.4918 110.5699 109.7324 111.3478 111.2524 111.9721 129.8088 116.8168 113.3734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 7 32 32 32 26 26 19 19 19 3 3 21 21 37 37 20 20 20 37 37 37 27 27 27 25 25 47 47 48 48 49 49 50 50 3 3 3 14 14 14 15 15 15 3 3 3 13 13 13 15 15 15 3 3 13 13 14 14 12 12 28 28 29 29 4 4 12 12 30 30 12 12 31 31 7 7 13 13 1 1 14 14 2 2 15 15 8 8 8 35 35 35 36 36 36 21 21 21 33 33 33 34 34 34 22 22 22 38 38 38 39 39 39 23 23 23 40 40 40 41 41 41 3 3 3 3 4 4 4 5 5 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 7 12 12 12 14 14 14 19 19 26 26 26 16 16 20 20 20 20 21 21 21 21 21 21 25 25 25 27 27 27 27 27 27 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 16 13 14 15 12 17 30 17 18 44 45 46 13 20 6 16 6 16 22 35 36 22 35 36 24 42 43 10 11 9 11 9 11 9 10 9 10 16 28 29 16 28 29 16 28 29 4 17 30 4 17 30 4 17 30 18 31 18 31 18 31 7 20 7 20 7 20 1 19 1 19 1 19 2 19 2 19 6 8 6 8 5 18 5 18 5 17 5 17 23 33 34 23 33 34 23 33 34 24 38 39 24 38 39 24 38 39 25 40 41 25 40 41 25 40 41 9 42 43 9 42 43 9 42 43 -9.6095 18.8568 -99.4746 139.6612 75.9988 -48.9093 -168.1032 -82.2564 104.056 178.4629 60.2294 -63.7692 -4.46 166.0321 10.7769 -165.4654 -179.2633 4.4944 105.9915 -15.5597 -131.6871 -64.3516 174.0972 57.9699 97.5166 -144.2037 -28.6817 3.3039 -177.0791 164.7678 -14.8598 -67.5536 112.8187 -108.3498 71.3297 10.3605 -169.96 -19.3006 98.1967 -140.9232 93.6265 -148.8762 -27.9961 -134.0433 -16.546 104.3341 81.9932 -153.0994 -29.039 -29.5427 95.3646 -140.575 -162.3189 -37.4115 86.6488 141.0668 -39.1618 -105.9992 73.7722 25.8636 -154.3649 15.7014 -155.6062 -103.6299 85.0626 136.9511 -34.3565 -28.1271 150.5479 -151.6556 27.0195 85.3619 -95.9631 179.3528 -0.7864 -0.398 179.4629 113.3078 -70.5202 -76.7689 99.4031 2.6421 175.9931 -175.8973 -2.5463 -18.746 167.4225 161.3886 -12.4429 63.4315 -59.8358 -174.4062 -175.4309 61.3018 -53.2686 -57.5995 179.1332 64.5628 173.271 51.4432 -64.7635 -63.5824 174.5898 58.3831 51.9781 -69.8497 173.9436 -178.2989 -56.9022 58.306 -56.5262 64.8706 -179.9213 59.4999 -179.1033 -63.8952 -100.3586 144.0979 27.0321 137.6961 22.1526 -94.9132 23.239 -92.3045 150.6297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 300 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 50 50 50 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= 21321 NPrTT= 106636 LenC2= 18411 LenP2D= 55898. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 318 RedAO= T EigKep= 7.63D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00260 0.00333 0.00358 0.00531 0.00623 0.00729 0.00977 0.01003 0.01078 0.01105 0.01129 0.01235 0.01401 0.01454 0.01500 0.01633 0.01866 0.01940 0.02062 0.02126 0.02297 0.02574 0.02885 0.02957 0.03437 0.03579 0.03613 0.03880 0.04089 0.04323 0.04411 0.04650 0.04788 0.04826 0.04887 0.05266 0.05564 0.05683 0.05899 0.06272 0.06291 0.06979 0.07564 0.08043 0.08227 0.08370 0.08509 0.08797 0.09533 0.09717 0.10034 0.10140 0.10677 0.11015 0.11142 0.12298 0.12362 0.12659 0.13069 0.13791 0.14818 0.15621 0.15842 0.15912 0.16002 0.16073 0.16103 0.16282 0.16316 0.17070 0.17862 0.18190 0.19183 0.19601 0.20405 0.21515 0.21956 0.22425 0.22584 0.23495 0.24009 0.24895 0.24930 0.24987 0.25064 0.25188 0.25747 0.26310 0.26472 0.27816 0.28441 0.28702 0.28823 0.29045 0.29344 0.30111 0.30359 0.31272 0.31342 0.31702 0.31782 0.31900 0.31952 0.32264 0.32332 0.32635 0.32676 0.32727 0.32775 0.32784 0.32812 0.32912 0.33353 0.33486 0.34031 0.34156 0.34429 0.34449 0.34485 0.34609 0.35435 0.35802 0.37284 0.38727 0.40211 0.41705 0.42218 0.42873 0.43169 0.43540 0.44130 0.47372 0.47924 0.49411 0.54426 0.56766 0.61098 0.65924 0.72331 0.89057 1.24767 3.95075 12.83107 RFO step: Lambda=-2.85806223D-07. 1 2 3 0.00185741 0.00000250 0.00000000 0.00000101 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 3.69505 3.69921 2.72483 2.93884 2.71852 1.96752 2.64081 2.80471 2.40768 2.49037 2.59924 2.78932 1.93460 2.78862 2.46574 2.63597 1.93954 1.92213 2.74859 1.94920 1.94333 2.93704 2.95873 2.85030 2.85954 2.08820 2.08248 2.89838 2.09947 2.56972 2.06707 2.83237 2.59013 2.81197 2.93300 2.09154 2.08897 2.91675 2.08819 2.09580 2.92354 2.09907 2.09129 2.93083 2.09431 2.09189 2.09271 2.11365 2.07789 2.08831 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2.83230 2.59017 2.81196 2.93301 2.09155 2.08901 2.91678 2.08815 2.09578 2.92348 2.09906 2.09131 2.93082 2.09431 2.09190 2.09270 2.11366 2.07789 2.08832 2.08849 1.89367 2.02538 2.02618 1.91031 2.14714 2.04102 2.09176 2.13816 2.06468 2.07427 2.06273 1.97773 1.89615 1.95358 1.79804 1.80758 1.87349 2.00937 1.97061 1.98089 1.78807 1.95784 1.97523 1.92434 1.95025 1.86906 1.94657 2.01192 1.83017 1.94464 1.84091 1.87613 2.10424 2.04285 2.13209 2.00416 2.12812 2.15081 2.03930 2.08959 2.14500 2.09233 2.04381 2.14652 2.15245 2.07301 2.05527 2.17552 2.10221 2.00514 1.98095 1.90663 1.86249 1.90148 1.92652 1.88320 1.98957 1.89541 1.87796 1.89718 1.92903 1.87090 1.97303 1.92641 1.89005 1.91731 1.89130 1.86184 1.95919 1.93073 1.91299 1.91389 1.87085 1.87327 1.90410 1.88460 2.00500 1.90703 1.89502 1.86620 1.83123 1.92965 1.92886 1.92181 1.92093 1.92920 2.27894 2.05059 1.95360 -0.12561 0.21675 -1.88246 2.30050 1.39885 -0.84123 -2.90043 -1.55444 1.66414 3.11044 1.03897 -1.10272 -0.02762 3.12851 0.07680 -3.03757 3.13144 0.01707 1.06108 -1.06452 -3.09615 -1.99114 2.16645 0.13482 2.11512 -2.09727 -0.01682 0.15373 -2.97549 -2.65170 0.47806 0.05996 -3.09347 -2.10087 1.05085 0.08208 -3.04938 -0.21527 1.84806 -2.31789 1.73926 -2.48059 -0.36336 -2.23042 -0.16709 1.95015 1.32690 -2.68080 -0.65031 -0.62201 1.65348 -2.59921 -2.93069 -0.65520 1.37529 2.45585 -0.77977 -1.85787 1.18970 0.46946 -2.76616 0.16451 -2.99184 -1.92238 1.20445 2.28434 -0.87201 -0.54365 2.74468 -2.78469 0.50365 1.48965 -1.50521 3.05539 -0.05036 0.01273 -3.09301 2.91938 -0.24818 -0.20643 2.90919 0.12558 -3.09227 3.11638 -0.10147 -0.19341 3.02087 2.91328 -0.15563 0.84077 -1.27696 2.98654 2.96923 0.85151 -1.16817 -1.24911 2.91635 0.89667 3.14080 0.98558 -1.04657 -1.02564 3.10232 1.07017 1.02312 -1.13210 3.11893 2.71786 -1.42129 0.64097 -1.40509 0.73894 2.80120 0.62277 2.76680 -1.45412 -1.25813 2.96832 0.93880 2.87156 0.81483 -1.21469 0.84334 -1.21339 3.04028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000032 0.007259 0.001857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.247053e-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 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 26 17 18 7 12 14 32 19 26 20 16 20 21 37 25 27 27 47 48 27 49 50 13 14 15 16 28 29 17 30 18 31 20 19 19 22 35 36 23 33 34 24 38 39 25 40 41 42 43 44 45 46 1.9553 1.9575 1.4419 1.5552 1.4386 1.0412 1.3975 1.4842 1.2741 1.3178 1.3755 1.476 1.0237 1.4757 1.3048 1.3949 1.0264 1.0171 1.4545 1.0315 1.0284 1.5542 1.5657 1.5083 1.5132 1.105 1.102 1.5338 1.111 1.3598 1.0938 1.4988 1.3706 1.488 1.5521 1.1068 1.1054 1.5435 1.105 1.109 1.5471 1.1108 1.1067 1.5509 1.1083 1.107 1.1074 1.1185 1.0996 1.1051 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 14 19 3 20 20 21 25 27 27 47 27 27 49 3 3 3 13 13 14 12 12 12 16 16 28 4 4 4 12 12 17 12 12 18 7 7 13 1 1 14 2 2 15 5 5 17 6 6 8 8 8 8 22 22 35 21 21 21 23 23 33 22 22 22 24 24 38 23 23 23 25 25 40 9 9 9 24 24 42 5 5 5 44 44 45 9 9 10 3 4 5 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 12 32 26 16 21 37 37 27 47 48 48 49 50 50 13 14 15 14 15 15 16 28 29 28 29 29 12 17 30 17 30 30 18 31 31 13 20 20 14 19 19 15 19 19 17 18 18 8 16 16 22 35 36 35 36 36 23 33 34 33 34 34 24 38 39 38 39 39 25 40 41 40 41 41 24 42 43 42 43 43 44 45 46 45 46 46 10 11 11 108.4946 116.0527 116.1025 109.4558 123.0348 116.9318 119.8443 122.5015 118.321 118.8562 118.199 113.3174 108.6425 111.9436 103.0276 103.574 107.3273 115.1336 112.9166 113.4836 102.4496 112.1829 113.1717 110.258 111.7324 107.0888 111.5493 115.2672 104.8608 111.4035 105.4782 107.4974 120.558 117.0393 122.175 114.8301 121.9242 123.24 116.8445 119.7319 122.8943 119.8839 117.1002 122.9864 123.3361 118.7686 117.7541 124.6535 120.4517 114.8768 113.4949 109.2385 106.718 108.9398 110.3919 107.8998 113.9986 108.5937 107.6036 108.6958 110.5305 107.1893 113.0467 110.3772 108.2887 109.8547 108.364 106.675 112.2491 110.624 109.6111 109.6623 107.1841 107.3322 109.0855 107.995 114.8758 109.2637 108.5727 106.9289 104.9206 110.5646 110.5127 110.1108 110.0612 110.5363 130.5727 117.4858 111.9387 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 12 7 7 7 32 32 32 26 26 19 19 19 3 3 21 21 37 37 20 20 20 37 37 37 27 27 27 25 25 47 47 48 48 49 49 50 50 3 3 3 14 14 14 15 15 15 3 3 3 13 13 13 15 15 15 3 3 13 13 14 14 12 12 28 28 29 29 4 4 12 12 30 30 12 12 31 31 7 7 13 13 1 1 14 14 2 2 15 15 8 8 8 35 35 35 36 36 36 21 21 21 33 33 33 34 34 34 22 22 22 38 38 38 39 39 39 23 23 23 40 40 40 41 41 3 3 3 3 4 4 4 5 5 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 12 12 12 14 14 14 19 19 26 26 26 16 16 20 20 20 20 21 21 21 21 21 21 25 25 25 27 27 27 27 27 27 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 16 13 14 15 12 17 30 17 18 44 45 46 13 20 6 16 6 16 22 35 36 22 35 36 24 42 43 10 11 9 11 9 11 9 10 9 10 16 28 29 16 28 29 16 28 29 4 17 30 4 17 30 4 17 30 18 31 18 31 18 31 7 20 7 20 7 20 1 19 1 19 1 19 2 19 2 19 6 8 6 8 5 18 5 18 5 17 5 17 23 33 34 23 33 34 23 33 34 24 38 39 24 38 39 24 38 39 25 40 41 25 40 41 25 40 41 9 42 43 9 42 43 9 42 -7.1721 12.388 -107.8996 131.7854 80.0061 -48.3294 -166.313 -88.9881 95.4344 178.1925 59.5056 -63.2057 -1.5904 179.2512 4.398 -174.0592 179.3834 0.9261 60.8603 -60.9128 -177.3183 -113.9849 124.2419 7.8364 121.2565 -120.0941 -0.8795 8.8429 -170.4917 -151.9823 27.3813 3.5022 -177.1342 -120.3652 60.1797 4.7258 -174.7294 -12.3104 105.9155 -132.7717 99.692 -142.0822 -20.7693 -127.7594 -9.5336 111.7793 75.9812 -153.6501 -37.3145 -35.6989 94.6698 -148.9946 -167.9814 -37.6128 78.7228 140.76 -44.6037 -106.3934 68.2429 26.9559 -158.4078 9.4138 -171.4402 -110.1659 68.9801 130.8666 -49.9874 -31.0773 157.3038 -159.4852 28.8959 85.4203 -86.1986 175.0824 -2.8827 0.7275 -177.2377 167.2647 -14.2074 -11.8221 166.7058 7.1977 -177.1829 178.5844 -5.7961 -11.1515 173.0233 166.8666 -8.9586 48.1948 -73.1354 171.1516 170.1343 48.8042 -66.9088 -71.5563 167.1136 51.4006 180.0208 56.5329 -59.8998 -58.7057 177.8064 61.3737 58.6736 -64.8143 178.753 155.5953 -81.5575 36.6073 -80.6291 42.2181 160.3829 35.5589 158.4061 -83.4291 -72.0838 170.0627 53.7781 164.5283 46.6748 -69.6099 48.3199 -69.5336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 486.01029999999986 AuxInfo=1/0/N:26,23,22,24,21,25,15,13,18,16,17,19,14,20,27,12,2,1,10,8,9,11,7,4,6,5,3/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,18.2,21.2,22.4,23.2,25.1/rA:50Br2BrOOOO1N2NN2NN4CCCC3C3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;;s1;s3;s12;s4s12;s12;s7s13;s1s14;s2s15;s5s17s18;s6s8s16;s8;s21;s22;s23;s9s24;s5;s9s10s11;s13;s13;s14;s15;s4;s22;s22;s21;s21;s8;s23;s23;s24;s24;s25;s25;s26;s26;s26;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.763063 0.000000 5.312433 5.135747 0.000000 2.954228 6.092028 3.058707 0.000000 3.200102 3.033011 5.518389 4.778958 0.000000 7.347746 8.298792 4.574607 4.795390 8.142321 0.000000 5.929315 6.309933 1.366674 3.213514 6.525479 3.441455 0.000000 6.048891 8.404076 4.157705 3.322867 7.657516 2.304747 3.086320 0.000000 3.851720 9.430886 7.609769 4.551769 6.874550 7.781947 7.572638 5.997551 0.000000 2.914782 8.238451 5.953739 3.130349 6.045435 7.345528 6.111588 5.352189 2.462260 0.000000 2.136136 7.834226 7.106676 4.289461 5.053232 8.462262 7.496029 6.865252 2.368336 2.438471 0.000000 4.217784 4.244669 1.507583 2.451812 4.200220 4.620740 2.342260 4.253808 6.819796 5.441955 6.133602 0.000000 4.778877 5.148677 2.387308 2.734691 4.959055 3.293950 2.355064 3.381429 6.713537 5.801774 6.457557 1.542970 0.000000 2.872684 4.753162 2.440095 1.437692 3.772619 5.412993 3.189899 4.385356 5.579659 3.997021 4.730478 1.562683 2.586336 0.000000 4.757184 2.836420 2.400863 3.775662 3.637727 5.700058 3.490065 5.681554 7.881755 6.529180 6.845231 1.497193 2.559350 2.562868 0.000000 5.656169 6.368679 2.202517 2.981950 6.302334 2.417085 1.306105 2.368891 7.034853 5.970723 7.133850 2.345745 1.519202 3.225306 3.582170 0.000000 1.900871 4.157412 3.746893 2.438822 2.396924 6.463565 4.600304 5.552484 5.391768 4.107268 4.019016 2.542403 3.428525 1.503608 2.869656 4.458723 0.000000 4.259731 1.899920 3.573437 4.196395 2.421893 6.755898 4.705000 6.598650 7.764312 6.510482 6.387599 2.465461 3.486648 2.880101 1.339786 4.705156 2.457785 0.000000 2.881298 2.903588 4.144953 3.639533 1.382927 7.040389 5.170685 6.502596 6.545407 5.406594 4.986014 2.860581 3.794985 2.478339 2.453009 5.042005 1.342733 1.479641 0.000000 6.379134 7.716852 3.647966 3.676027 7.395098 1.213314 2.513677 1.392784 6.946002 6.263810 7.521353 3.741012 2.606362 4.360074 4.998397 1.498882 5.515924 6.041972 6.221491 0.000000 6.818213 9.682034 5.632558 4.397822 8.690043 2.885893 4.554794 1.479433 5.916871 5.781307 7.248291 5.625923 4.634266 5.622916 7.039053 3.771885 6.639313 7.872962 7.642997 2.517390 0.000000 6.176292 9.713761 6.269556 4.322537 8.285122 3.871167 5.426115 2.493132 4.720381 5.137845 6.277722 5.922148 4.946861 5.648599 7.293068 4.517634 6.368744 7.899484 7.416528 3.482798 1.538611 0.000000 5.291314 9.572078 6.227022 3.762143 7.840118 4.959424 5.600405 3.057226 3.426723 3.761029 5.101249 5.851478 5.231493 5.185018 7.249501 4.915502 5.813443 7.708585 7.010519 4.252013 2.566117 1.535220 0.000000 5.295707 10.099755 7.384447 4.614052 7.994045 6.179042 6.912378 4.495244 2.492073 3.830385 4.573154 6.781180 6.190994 5.953703 8.063154 6.158114 6.235342 8.305272 7.399072 5.563840 3.915111 2.532098 1.533604 0.000000 4.985100 10.337687 7.831895 4.874639 7.999177 7.400149 7.546381 5.496010 1.472865 3.028913 3.774106 7.240186 6.955827 6.130945 8.473156 6.986630 6.266241 8.568003 7.493864 6.625355 5.122498 3.917143 2.561312 1.539834 0.000000 3.581972 3.594186 6.336182 5.579866 1.453806 9.386662 7.452890 8.698697 7.314660 6.309933 5.197138 5.196424 6.174006 4.538565 4.609570 7.404551 3.166866 3.359986 2.388591 8.550555 9.744658 9.318927 8.689212 8.775392 8.542560 0.000000 2.808026 8.496331 6.804859 3.799050 5.969492 7.709315 6.950794 5.885897 1.289057 1.429075 1.488610 6.030774 6.189787 4.650141 7.023389 6.575910 4.404563 6.845082 5.593037 6.749441 6.114869 5.145667 3.817706 3.347596 2.439105 6.289100 0.000000 5.574458 4.944559 2.998532 3.819677 5.199646 3.406759 2.990431 4.139287 7.618984 6.849838 7.309397 2.225058 1.109698 3.507668 2.645388 2.172951 4.125248 3.576757 4.167361 3.089776 5.299570 5.646788 6.121558 7.026667 7.885530 6.502634 7.143707 0.000000 4.222823 5.511478 3.296992 2.497412 4.738038 3.453129 3.216381 3.299096 5.861568 5.282327 5.719065 2.224119 1.102649 2.684927 3.216328 2.209303 3.226942 3.810879 3.737218 2.802079 4.320434 4.304236 4.558072 5.337415 6.146299 6.005229 5.454540 1.768856 0.000000 3.330875 5.111931 2.446897 1.998397 4.341332 6.048012 3.326419 4.832326 5.975231 4.004311 5.057120 2.206339 3.447543 1.121471 3.045600 3.751357 2.179071 3.380951 3.073229 4.923572 6.106089 6.254973 5.647685 6.485559 6.484922 4.807661 4.928888 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3.300682 3.385439 2.445567 8.919896 11.277159 11.429562 10.842295 11.312986 10.557099 0.000000 4.774126 8.923284 5.743609 3.159471 7.176020 4.992418 5.365010 5.162149 1.304811 1.394896 1.454494 5.262038 4.783853 4.519628 6.633208 4.785819 5.091093 7.025245 6.330182 4.807932 5.686209 4.898089 3.701561 3.498038 2.439129 8.133846 0.000000 5.721683 4.835252 3.095904 3.940170 5.252924 3.051974 3.059203 4.297526 6.214237 6.214832 4.832859 2.221164 1.105030 3.506472 2.592388 2.160746 4.086715 3.503166 4.154640 3.016312 5.505589 5.981942 6.155923 7.076057 7.236469 6.546272 5.700004 0.000000 4.519156 5.597490 3.297714 2.621716 4.976443 2.970284 3.194436 4.126675 4.586886 4.578209 3.057957 2.231116 1.102001 2.718025 3.260724 2.176944 3.311687 3.887904 3.892859 2.914154 5.260352 5.337094 5.135717 5.826719 5.728554 6.272809 3.983512 1.775156 0.000000 3.381997 5.068752 2.411936 2.030667 4.280610 6.091972 3.512909 5.889122 6.327328 4.665405 4.578264 2.148047 3.474302 1.110989 2.923748 3.933298 2.147406 3.258640 3.018114 5.306408 7.274998 7.625766 6.934365 7.761239 7.214511 4.771949 5.158404 4.327599 3.739027 0.000000 5.922224 3.017947 2.681107 4.695060 4.623961 5.513895 3.619555 5.988985 8.250174 7.517284 6.553155 2.229701 2.963226 3.539398 1.093846 3.722936 3.967032 2.151701 3.507096 5.047859 7.393355 8.155901 8.177529 9.246018 9.233893 5.489716 7.433458 2.711838 3.863792 3.779498 0.000000 3.144548 6.491928 3.735640 1.041166 4.984091 4.485981 3.842410 4.861739 3.566934 2.652398 1.672151 2.937403 2.855217 2.114046 4.224152 3.362570 2.752962 4.569634 3.961343 4.110837 5.929364 5.727879 4.917361 5.357264 4.717450 5.984659 2.474479 3.841904 2.211339 2.955622 5.109362 0.000000 8.625058 10.298941 6.523690 6.037837 9.835584 2.597417 5.282976 2.884638 4.090129 5.664731 5.237500 6.513298 5.206782 6.960024 7.733631 4.383737 7.947152 8.676646 8.762696 3.005158 2.173414 1.105022 2.167215 2.800161 4.050803 11.107751 4.803685 5.539827 4.905067 7.665756 7.937080 5.551645 0.000000 9.894666 11.757126 7.490192 7.127983 11.330896 4.123683 6.142111 3.450811 4.930170 6.341535 6.494204 7.768513 6.617688 8.149828 9.058809 5.539811 9.282962 10.087181 10.189865 4.174910 2.163350 1.109049 2.193852 2.830145 4.334854 12.528369 5.731118 7.034659 6.427766 8.697239 9.214772 6.780317 1.781970 0.000000 9.726525 10.311232 6.179490 6.802939 10.524674 2.909203 4.767601 2.116672 6.119172 7.069700 6.875767 6.614989 5.446687 7.437647 7.671513 4.225003 8.646629 8.852793 9.304678 2.821540 1.106794 2.179233 3.526994 4.750008 5.999824 11.741156 6.527346 5.609309 5.637085 7.949245 7.563097 6.637351 2.423365 2.528464 0.000000 9.665621 10.817353 6.073801 6.573797 10.849140 3.966388 4.648805 2.083132 5.925479 6.479156 6.893363 6.784065 5.907755 7.364980 8.004857 4.496184 8.725469 9.208541 9.557077 3.370563 1.105437 2.196946 2.952400 4.357852 5.505433 11.930280 6.249955 6.351450 6.116211 7.681377 7.987757 6.574031 3.086837 2.447326 1.788595 0.000000 7.808213 8.692765 3.771770 4.666845 8.804997 3.227486 2.364420 1.023744 5.498911 5.380121 5.683292 4.610807 4.006247 5.245224 5.834456 2.509850 6.676364 7.058154 7.460901 2.053166 2.175025 3.259503 3.392155 4.912456 5.542776 9.804046 5.340229 4.595461 4.432479 5.479183 5.857941 4.890261 3.786484 4.109510 2.906574 2.313613 0.000000 8.386527 11.033872 6.337580 5.554398 10.285523 4.615205 5.169553 3.238612 3.788052 4.348324 5.304212 6.764794 6.027694 6.755038 8.222145 4.922922 7.988320 9.186837 9.098532 4.090160 2.833306 2.193198 1.110781 2.189649 2.995267 11.286292 4.228120 6.795907 5.830454 7.095126 8.564561 5.409999 3.094645 2.573169 3.871143 2.762076 3.343651 0.000000 6.912003 9.500435 5.218380 4.147363 8.658782 3.306755 4.164455 2.643064 2.659994 3.388576 3.722860 5.328750 4.467619 5.329601 6.777012 3.610388 6.449999 7.655475 7.517632 2.897642 2.825011 2.163114 1.106664 2.167239 2.622163 9.740500 2.931140 5.250616 4.126388 5.862808 7.206318 3.833885 2.487109 3.092251 3.769149 3.336763 2.977042 1.778763 0.000000 9.186844 12.437844 8.273343 6.871028 11.296774 5.662846 7.184313 5.134561 3.410252 4.978864 5.634861 8.353954 7.421341 8.192544 9.796617 6.625523 9.152002 10.590365 10.289741 5.640248 4.414144 3.020038 2.197614 1.108259 2.188675 12.372550 4.454311 8.107440 6.911129 8.714359 10.247735 6.404393 3.421269 2.867406 5.153806 4.588836 5.539518 2.433124 3.071013 0.000000 8.320840 11.305313 7.665949 6.187210 10.162456 4.490041 6.638687 4.702351 2.583354 4.723973 4.598385 7.469372 6.352067 7.410859 8.820927 5.803184 8.209417 9.536089 9.236654 4.788123 4.166559 2.663008 2.183675 1.106982 2.155283 11.350613 3.761648 6.916299 5.710743 8.119665 9.286481 5.527531 2.450315 2.889665 4.734213 4.753674 5.339691 3.082582 2.660894 1.784550 0.000000 7.781825 11.949035 8.365794 6.172330 10.251361 6.402599 7.612941 6.304529 2.100880 3.715984 4.378631 8.130148 7.388031 7.571556 9.553032 7.007715 8.223816 10.068528 9.441583 6.416786 6.071380 4.735399 3.514593 2.182892 1.107416 11.227436 3.134882 8.183896 6.630443 8.135101 10.230297 5.559483 4.807777 4.987377 6.884061 6.426732 6.627739 3.895812 3.698940 2.434179 2.543759 0.000000 7.182945 11.194122 7.126955 5.132295 9.689614 5.943285 6.381480 5.307499 2.194825 2.662781 4.087777 7.143573 6.608674 6.560571 8.631103 6.031875 7.445856 9.257092 8.725395 5.610269 5.283509 4.266439 2.755906 2.182073 1.118497 10.574230 2.648713 7.529465 6.039802 6.947235 9.277270 4.779759 4.642655 4.693971 6.266521 5.468854 5.392993 2.767461 2.760563 2.577017 3.076580 1.788505 0.000000 4.226392 4.194585 7.457886 6.653828 2.062103 9.921819 8.645285 10.826573 9.887745 8.754531 7.533112 6.248438 7.157593 5.628008 5.575468 8.497057 4.184936 4.254755 3.323221 9.757473 12.133050 12.214136 11.633834 12.012281 11.218856 1.099572 8.787205 7.298632 7.010331 5.817370 6.374496 6.758547 11.827420 13.304389 12.569672 12.831329 10.753405 12.131520 10.542172 13.079180 11.986264 11.823087 11.296698 0.000000 3.051567 4.468574 6.396904 5.419993 2.139222 9.322097 7.620558 9.884800 8.934915 7.466807 6.646263 5.375130 6.488164 4.451096 4.991637 7.648121 3.147941 3.875831 2.741133 8.966780 11.215969 11.314644 10.592952 11.020301 10.156875 1.105084 7.731376 6.877299 6.377749 4.423434 5.910412 5.705848 11.069391 12.402268 11.774270 11.808667 9.687637 10.965948 9.495494 12.046970 11.143189 10.799775 10.087605 1.807174 0.000000 4.461203 3.073582 6.343876 6.185569 2.138645 9.463190 7.662881 10.107701 9.962474 8.637649 7.655658 5.363972 6.525998 4.930450 4.495841 7.736347 3.780136 3.243187 2.767107 9.123655 11.502367 11.796912 11.277819 11.874893 11.200020 1.105181 8.810260 6.669925 6.648796 4.885935 5.175215 6.532747 11.515519 12.904394 11.931512 12.114350 9.914957 11.673693 10.172193 12.930733 11.945052 11.936214 11.171463 1.806706 1.816456 0.000000 3.943233 8.235000 4.762531 2.098317 6.549665 5.790096 4.732564 5.411103 3.291683 1.026358 2.520615 4.546374 4.693817 3.448724 5.912571 4.652706 4.225356 6.291987 5.583476 5.183048 6.275137 5.922820 4.671939 4.947335 3.947365 7.230991 2.087472 5.770543 4.225736 3.689947 6.763200 2.159928 6.075768 6.828424 7.217324 6.631070 5.202326 4.803771 3.762277 5.791811 5.487265 4.718323 3.554198 8.029328 6.657252 7.783437 0.000000 5.499272 9.934790 6.125933 3.740924 8.228879 6.301440 5.774320 5.682726 2.736888 1.017147 3.303892 6.079517 5.967873 5.146211 7.516674 5.643175 5.946577 7.983612 7.298837 5.760357 6.170656 5.527224 4.048448 3.976789 2.772495 8.926809 2.085617 7.015522 5.439921 5.372154 8.295346 3.609928 5.831914 6.224621 7.193685 6.387790 5.529794 4.016134 3.482690 4.598904 4.713199 3.402679 2.085633 9.678133 8.322121 9.517441 1.753457 0.000000 3.065165 7.688334 5.796264 2.924618 5.481861 5.725500 5.874315 6.410266 3.069493 2.652462 1.031473 4.844665 4.619772 3.854479 5.917118 5.244263 3.778279 5.915500 4.918621 5.675907 7.191689 6.570392 5.596908 5.447649 4.422207 6.422863 2.089779 5.421258 3.683228 4.637780 6.878608 2.074356 6.257467 7.494477 7.898863 7.882599 6.587172 6.200955 4.693555 6.445516 5.468584 4.901755 4.687205 6.941772 6.054967 7.234692 2.706974 3.606745 0.000000 4.405102 7.883852 5.744121 3.401785 6.148535 4.384334 5.488318 5.451218 2.394051 3.231818 1.028367 4.805787 4.040812 4.334860 5.924429 4.555421 4.508842 6.153181 5.472130 4.619704 6.063016 5.341991 4.640010 4.485723 3.855912 7.333117 2.032083 4.686155 2.983050 5.288228 6.722229 2.369326 4.837150 6.250813 6.636146 6.892642 5.867926 5.471452 3.816310 5.552664 4.247628 4.412735 4.443066 7.853717 7.172909 8.063974 3.497846 4.085674 1.707119 0.000000 0.2003820 0.0758523 0.0587902 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= 312 312 312 312 312 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 21321 NPrTT= 106636 LenC2= 18063 LenP2D= 54662. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 318 RedAO= T EigKep= 9.07D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 306 306 306 308 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1222.71312226310 -1222.59663632884 0.116485934262 -1222.97332023145 -0.376683902611 -1222.72624142371 0.247078807733 -1223.16037488394 -0.434133460222 -1223.19577041970 -0.035395535763 -1223.19918445247 -0.003414032773 -1223.20034580191 -0.001161349437 -1223.20040471502 -0.000058913110 -1223.20044961133 -0.000044896309 -1223.20045513545 -0.000005524121 -1223.20045538822 -0.000000252770 -1223.20045546579 -0.000000077568 -1223.20045547593 -0.000000010139 -1223.20045547632 -0.000000000390 -1223.20045547654 -0.000000000223 -1223.20045547658 -0.000000000038 -1223.20045548 17 1.201227815421e+03 -7.996403442815e+03 2.996722642559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325838 IEndB= 325838 NGot= 939524096 MDV= 939316341 LenX= 939316341 LenY= 939214776 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. 1.23350679e+00 2.65152936e+00 -7.39977942e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 35 8 8 8 8 7 7 7 7 7 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 -0.038661225 -0.009712252 -0.013016864 -0.019766110 -0.000213365 -0.006920454 -0.034406065 0.015478727 0.012646815 0.029267893 -0.001701404 0.007533568 0.003079061 0.000326179 -0.010123456 0.011612132 -0.058532343 -0.043764148 0.040858930 -0.031441595 0.017077736 0.011074187 -0.001636497 -0.004039361 0.001252144 -0.004994970 -0.007073768 0.014053890 -0.000000631 -0.007130076 0.053645256 0.041033397 -0.000381751 -0.006686276 0.012388143 -0.007799676 -0.004309130 -0.002344418 -0.006478041 -0.017198620 -0.006224358 0.008297354 0.002068360 -0.016953759 0.008129984 0.000015773 0.002961447 -0.012743934 -0.010837240 -0.018806829 0.007979078 0.008925351 0.009739400 0.001580022 -0.014631420 -0.012566866 -0.006777749 -0.007719509 0.051454876 0.049607520 0.000987068 -0.011373646 0.000857729 0.001685944 -0.003291019 -0.001391749 0.002186577 -0.001193482 -0.001541458 0.005209432 -0.000878735 -0.002678324 0.008107528 0.015562719 -0.001581125 -0.001955549 0.004104019 -0.013586056 -0.006146529 0.012844627 0.008865467 -0.000367939 0.001639914 0.002552057 0.000295971 -0.001257934 -0.000618261 -0.003852875 -0.004391942 -0.008239408 -0.001305638 -0.000165028 -0.001969098 -0.000586964 0.001277545 -0.002406338 -0.001294125 -0.000940206 0.000524854 0.000914966 0.001113115 0.001894652 -0.006042723 0.006653271 0.004814745 -0.000884523 0.001308018 -0.003095906 -0.006667549 -0.001101853 0.000724901 0.001430257 -0.000069218 0.000043682 -0.001358005 0.000122926 -0.000452364 -0.000176821 -0.002487149 0.002170665 -0.000190865 0.002043405 0.001909207 -0.005313872 -0.004730501 0.001161089 -0.002969165 -0.001818390 -0.000325455 -0.004290276 0.008364217 0.002961469 0.003092650 0.005913359 0.005209842 -0.006985927 0.001756592 0.004802162 -0.002620940 0.005155679 -0.000156086 0.004878723 -0.001810581 0.004959586 -0.003263584 0.003371506 0.005214597 0.005847370 -0.003974109 0.002772129 0.058532343 0.013571020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.30782371456 -1223.30787593176 -0.000052217203 -1223.30787092323 0.000005008535 -1223.30787664776 -0.000005724536 -1223.30787676419 -0.000000116427 -1223.30787680479 -0.000000040598 -1223.30787681130 -0.000000006515 -1223.30787681166 -0.000000000359 -1223.30787681172 -0.000000000058 -1223.30787681175 -0.000000000030 -1223.30787681 10 1.199897338103e+03 -7.922102659980e+03 2.960900498255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325838 IEndB= 325838 NGot= 939524096 MDV= 939316341 LenX= 939316341 LenY= 939214776 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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0.049679 0.053208 0.056655 0.062577 0.068683 0.076739 0.087446 0.094611 0.104707 0.112281 0.114505 0.120630 0.123037 0.126260 0.132323 0.136854 0.138994 0.140318 0.143585 0.144870 0.149304 0.153200 0.157634 0.160880 0.164839 0.166888 0.173395 0.176985 0.178760 0.183363 0.187133 0.188401 0.193348 0.200145 0.206552 0.215556 0.218428 0.223435 0.227196 0.238556 0.242981 0.248899 0.253589 0.254889 0.261773 0.267871 0.275535 0.277649 0.285305 0.294308 0.297075 0.300063 0.303677 0.311157 0.322015 0.329190 0.331437 0.335486 0.337517 0.342820 0.351712 0.353487 0.356689 0.363773 0.366483 0.370514 0.376312 0.380960 0.387688 0.389880 0.397913 0.401971 0.403558 0.406376 0.410283 0.425171 0.425468 0.429445 0.440160 0.442075 0.445461 0.449255 0.452817 0.458167 0.465107 0.466740 0.473583 0.474064 0.482792 0.490524 0.495663 0.500244 0.503371 0.516296 0.526425 0.535549 0.542672 0.545108 0.547252 0.564726 0.572982 0.579243 0.588496 0.599308 0.608766 0.614979 0.621861 0.635429 0.650300 0.655894 0.669716 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.21395 0.78274 1.34233 0.94621 1.36036 0.52297 0.18866 0.53448 0.03461 0.01873 0.02563 1.21504 0.78567 1.01091 1.33215 1.31003 0.24785 0.49384 0.49889 0.01484 0.02680 0.01840 1.13273 0.85884 0.97944 0.95079 0.99556 1.19566 1.11304 0.27844 0.38310 0.34834 1.13225 0.85955 0.93159 0.92304 0.99835 1.28884 1.17599 0.26628 0.52229 0.37954 1.13232 0.85941 0.94151 0.91566 1.11107 1.19910 1.11983 0.27284 0.33355 0.38446 1.13252 0.85918 0.97329 0.86387 1.26893 1.06643 1.03790 0.42422 0.39840 0.23135 1.16023 0.82974 0.93040 0.81041 0.78152 0.88689 1.08832 0.08252 0.23529 0.20579 1.15915 0.83116 0.82472 0.70792 0.97654 1.15030 0.98412 0.15067 0.43496 0.14191 1.15969 0.83047 0.87318 0.72648 0.89997 0.93678 1.10441 -0.07033 0.31019 0.32219 1.15909 0.83135 0.82090 0.73514 1.00585 1.18409 0.95650 0.22389 0.53194 0.17997 1.15931 0.83104 0.82757 0.82435 1.03632 1.05538 0.99897 0.32680 0.36352 0.30436 1.17454 0.81370 0.74674 0.56697 0.89951 0.85456 0.73918 0.01533 -0.02017 0.01362 1.17423 0.81409 0.72524 0.69459 0.85997 0.92430 0.91097 0.11855 0.23568 0.13915 1.17443 0.81395 0.73937 0.57820 0.75883 0.84941 0.94831 0.08311 -0.02993 0.19570 1.17437 0.81398 0.75157 0.52082 0.86449 0.94688 0.79918 0.01344 0.17426 0.17167 1.17444 0.81385 0.77767 0.39527 0.90259 0.81161 0.84624 0.04672 0.17414 0.01366 1.17456 0.81383 0.73404 0.77690 0.90018 0.74127 0.86125 0.18427 0.03463 0.22626 1.17455 0.81390 0.74330 0.73049 0.79018 0.89869 0.82981 0.04667 0.02943 0.23513 1.17439 0.81394 0.76104 0.33128 0.86685 0.85585 0.82037 -0.06449 -0.15129 0.09114 1.17448 0.81404 0.78722 0.24131 0.87461 0.77639 0.85710 0.09743 0.15676 0.03789 1.17434 0.81424 0.73263 0.62981 0.75844 0.91901 0.94770 0.06150 0.15782 0.20087 1.17429 0.81424 0.72489 0.62517 0.89149 0.85141 0.91628 0.16317 0.04991 0.18875 1.17429 0.81424 0.72405 0.61636 0.91115 0.86038 0.88672 0.16271 0.04462 0.16083 1.17432 0.81421 0.72657 0.61923 0.88829 0.84317 0.91862 0.16302 0.04120 0.18523 1.17435 0.81421 0.73201 0.65701 0.83782 0.90644 0.88181 0.10566 0.15525 0.18770 1.17439 0.81429 0.74871 0.69807 0.80855 0.89192 0.92107 0.11656 0.15478 0.18286 1.17446 0.81452 0.78081 0.22095 0.87296 0.81724 0.82390 -0.00302 0.19498 0.11886 0.50519 0.20985 0.50549 0.22973 0.50581 0.21558 0.50717 0.21379 0.43795 0.14150 0.51035 0.23341 0.51312 0.28367 0.51186 0.24565 0.51545 0.27605 0.48803 0.17151 0.51445 0.29983 0.51429 0.26103 0.51422 0.29078 0.51075 0.27229 0.51389 0.25766 0.51570 0.33184 0.51261 0.24328 0.51205 0.24875 0.51187 0.25117 0.47554 0.16144 0.49479 0.19657 0.48813 0.17559 0.48626 0.17863 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 Br Br O O O O N N N N N 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 0.029350 0.045597 -0.235945 -0.477731 -0.269752 -0.256095 -0.011099 -0.361460 -0.093022 -0.628719 -0.727624 0.196024 -0.596776 -0.111383 -0.230656 0.043815 -0.447185 -0.292153 0.500912 0.182773 -0.396381 -0.399605 -0.355344 -0.373872 -0.452259 -0.511201 0.184341 0.284957 0.264782 0.278606 0.279040 0.420558 0.256240 0.203216 0.242489 0.208504 0.340451 0.185714 0.224689 0.195002 0.216963 0.228457 0.152465 0.244105 0.239201 0.236963 0.363020 0.308641 0.336278 0.335107 0.00000 2.41699524e-01 9.01689424e-01 1.00180052e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6143 2.2919 2.5463 3.4805 -159.3104 -172.6891 -185.8566 -8.0598 11.9960 -0.4034 13.3083 -0.0704 -13.2379 -8.0598 11.9960 -0.4034 65.8823 -66.6434 59.8087 16.2319 -1.5332 80.6132 53.9927 -10.0651 29.8577 -16.5790 -12166.6693 -4629.7441 -1058.6636 314.7195 -513.9290 615.9874 132.3613 -699.8900 205.6306 -2698.9862 -2429.7314 -980.5136 68.2094 -111.8924 272.7190 0 -1223.3078768 5.209E-9 3.254E-5 9.8944065,-0.0523516,-9.8420549,-5.9922875,8.9187201,-0.2999261 C01 [X(C16H23Br2N5O4)] 0.2416995 0.9016894 1.0018005 @ -0.000011205 -0.000000476 0.000017939 -0.000002968 -0.000010825 -0.000005622 0.000053639 -0.000017376 -0.000020262 0.000160849 0.000022735 -0.000064976 0.000038422 0.000045198 -0.000010746 0.000021857 0.000013940 -0.000033735 -0.000045808 0.000034417 0.000000442 -0.000036123 -0.000062826 0.000130100 0.000001985 0.000013518 0.000042376 -0.000021892 0.000029123 -0.000018136 -0.000044723 -0.000035876 0.000046331 -0.000030450 0.000006646 0.000007553 0.000001454 -0.000009961 -0.000020718 -0.000139874 0.000033957 -0.000067294 0.000042132 -0.000015187 0.000021752 0.000010692 0.000011590 -0.000003021 0.000091676 -0.000014087 0.000030259 -0.000011846 0.000029309 0.000012571 -0.000053045 -0.000062076 -0.000013438 -0.000026323 -0.000013319 0.000048696 0.000022208 0.000050332 -0.000074544 0.000006151 -0.000019155 -0.000043269 -0.000003069 -0.000004883 0.000035538 0.000005510 -0.000007724 -0.000029231 0.000001692 -0.000012663 0.000009675 -0.000018784 -0.000014340 0.000002226 0.000048414 0.000030269 -0.000064704 -0.000002904 0.000001873 -0.000000052 0.000002769 -0.000002362 0.000011768 0.000010502 0.000018823 0.000002130 -0.000015491 0.000002241 -0.000011726 -0.000066708 -0.000035026 0.000055999 -0.000003115 -0.000000244 0.000009205 -0.000000796 -0.000002567 0.000004832 -0.000005938 -0.000005619 0.000007208 0.000007010 0.000011449 0.000006045 0.000005878 -0.000014424 0.000000181 -0.000000214 0.000001965 -0.000004258 0.000003211 -0.000002603 -0.000005220 0.000000615 -0.000003647 -0.000002481 -0.000001760 -0.000007640 0.000002924 -0.000009870 0.000003232 -0.000009421 -0.000011193 0.000003714 0.000002995 0.000000237 -0.000001660 -0.000001950 0.000007652 0.000004510 0.000000761 0.000000067 0.000004343 0.000003175 0.000004035 0.000003758 -0.000006693 0.000010568 -0.000015156 0.000017521 -0.000003362 0.000009588 -0.000002382 0.000008235 0.000005191 -0.000016326 486.01029999999986 AuxInfo=1/0/N:26,23,22,24,21,25,15,13,18,16,17,19,14,20,27,12,2,1,10,11,8,9,7,4,6,5,3/E:(19,20)/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,22.2,23.2,25.1/rA:50BrBrOOOO1N2NN2NNCCCC3C3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;;;s3;s12;s4s12;s12;s7s13;s1s14;s2s15;s5s17s18;s6s8s16;s8;s21;s22;s23;s9s24;s5;s9s10s11;s13;s13;s14;s15;s4;s22;s22;s21;s21;s8;s23;s23;s24;s24;s25;s25;s26;s26;s26;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000197605 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H23Br2N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 486.01029999999986 0 1 AuxInfo=1/0/N:26,23,22,24,21,25,15,13,18,16,17,19,14,20,27,12,2,1,10,11,8,9,7,4,6,5,3/E:(19,20)/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,22.2,23.2,25.1/rA:50BrBrOOOO1N2NN2NNCCCC3C3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;;;s3;s12;s4s12;s12;s7s13;s1s14;s2s15;s5s17s18;s6s8s16;s8;s21;s22;s23;s9s24;s5;s9s10s11;s13;s13;s14;s15;s4;s22;s22;s21;s21;s8;s23;s23;s24;s24;s25;s25;s26;s26;s26;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30551.inp" -scrdir="/scratch/" chk=000197605-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 000197605 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 79 79 16 16 16 16 14 14 14 14 14 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 3 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000475 0.000075 0.053242 0.022079 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.766532e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2537.9969954763 318 730 318 100 100 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.01029999999986 AuxInfo=1/0/N:26,23,22,24,21,25,15,13,18,16,17,19,14,20,27,12,2,1,10,11,8,9,7,4,6,5,3/E:(19,20)/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,22.2,23.2,25.1/rA:50BrBrOOOO1N2NN2NNCCCC3C3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;;;s3;s12;s4s12;s12;s7s13;s1s14;s2s15;s5s17s18;s6s8s16;s8;s21;s22;s23;s9s24;s5;s9s10s11;s13;s13;s14;s15;s4;s22;s22;s21;s21;s8;s23;s23;s24;s24;s25;s25;s26;s26;s26;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.812767 0.000000 5.429365 5.269506 0.000000 3.167641 6.213214 3.023696 0.000000 3.158223 3.108916 5.649657 4.925359 0.000000 7.360932 7.883715 4.653243 4.858229 7.867479 0.000000 6.226763 6.418990 1.441918 3.346998 6.735599 3.595516 0.000000 7.897973 8.758119 4.211333 4.848345 8.823129 2.346942 2.792655 0.000000 5.976425 9.868359 6.593747 4.305319 8.229258 4.877744 5.980595 5.144780 0.000000 4.593841 9.028988 5.533351 2.901098 7.265147 5.784295 5.297071 5.465588 2.452725 0.000000 3.751946 7.734953 5.316474 2.645550 5.883857 4.769144 5.178107 5.441839 2.360063 2.361634 0.000000 4.342938 4.310777 1.555167 2.485052 4.310982 4.449790 2.433173 4.758546 6.162701 5.288082 4.476994 0.000000 5.018034 5.153066 2.433892 2.880613 5.110589 2.988594 2.387745 3.831820 5.413158 5.177613 4.008294 1.554213 0.000000 2.980651 4.843271 2.452117 1.438577 3.854638 5.306111 3.336186 5.468160 5.637080 4.311026 3.735985 1.565689 2.633258 0.000000 4.828558 2.886816 2.467948 3.819504 3.733419 5.429799 3.553516 5.961047 7.537548 6.689912 5.684795 1.508312 2.552692 2.570696 0.000000 6.011521 6.363139 2.254263 3.230881 6.484957 2.409451 1.317848 2.423396 5.259778 5.056536 4.455093 2.391523 1.513203 3.372971 3.566130 0.000000 1.955336 4.220524 3.794131 2.511075 2.436546 6.227605 4.756590 6.786735 6.233531 5.016513 3.998942 2.560564 3.479264 1.533757 2.873449 4.598419 0.000000 4.276029 1.957538 3.654963 4.256797 2.483685 6.418750 4.805919 7.149041 8.008279 7.086946 5.906397 2.491933 3.497711 2.899690 1.359838 4.727936 2.447947 0.000000 2.891419 2.949594 4.255777 3.760894 1.397456 6.764943 5.353775 7.533248 7.401091 6.359068 5.134254 2.937959 3.886304 2.552345 2.503342 5.181658 1.370640 1.488031 0.000000 7.060836 7.666046 3.692872 4.231781 7.718289 1.274092 2.464182 1.375459 4.900675 5.309115 4.730682 3.842593 2.650036 4.690682 4.971270 1.498826 5.850436 6.092450 6.484677 0.000000 9.051647 10.133908 5.685655 6.051988 10.120106 2.912063 4.265097 1.476044 5.333173 6.111962 6.177090 6.178743 5.128265 6.818660 7.380026 3.824518 8.088130 8.540915 8.872928 2.506823 0.000000 8.858135 10.669454 6.440210 6.066296 10.235846 3.165122 5.123622 2.532643 4.249775 5.521349 5.553484 6.667219 5.522780 7.055313 7.966904 4.467646 8.187922 8.983618 9.084576 3.138346 1.552074 0.000000 7.965330 10.547060 6.181834 5.241291 9.748563 3.814643 5.020617 2.989867 3.102711 4.164720 4.640169 6.380985 5.456494 6.430637 7.810846 4.499093 7.554455 8.725915 8.616054 3.536481 2.596133 1.543479 0.000000 8.182845 11.366153 7.360844 5.876753 10.212414 4.768124 6.327770 4.457563 2.465701 4.172394 4.590985 7.335194 6.381669 7.177956 8.764460 5.684432 8.099430 9.525310 9.215246 4.770770 3.975503 2.577862 1.547071 0.000000 7.202297 11.083648 7.307025 5.269295 9.562046 5.477971 6.518799 5.251907 1.475675 3.015872 3.748183 7.146251 6.411594 6.665675 8.593826 5.947598 7.442213 9.188263 8.656731 5.383211 5.132177 3.910317 2.572116 1.550926 0.000000 3.625098 3.615490 6.431864 5.766568 1.484186 9.185217 7.660092 9.935304 9.275676 8.020294 6.937184 5.298388 6.331769 4.662012 4.656668 7.603441 3.300681 3.385439 2.445567 8.919895 11.277158 11.429561 10.842295 11.312986 10.557099 0.000000 4.774127 8.923284 5.743609 3.159471 7.176020 4.992418 5.365010 5.162149 1.304810 1.394895 1.454494 5.262038 4.783853 4.519629 6.633209 4.785820 5.091093 7.025246 6.330183 4.807933 5.686209 4.898089 3.701561 3.498038 2.439129 8.133846 0.000000 5.721683 4.835252 3.095903 3.940170 5.252923 3.051974 3.059203 4.297526 6.214237 6.214832 4.832859 2.221164 1.105030 3.506472 2.592388 2.160745 4.086716 3.503166 4.154640 3.016311 5.505588 5.981941 6.155922 7.076057 7.236469 6.546272 5.700004 0.000000 4.519157 5.597490 3.297714 2.621716 4.976443 2.970284 3.194436 4.126675 4.586885 4.578208 3.057957 2.231116 1.102001 2.718025 3.260724 2.176944 3.311687 3.887905 3.892859 2.914154 5.260352 5.337094 5.135716 5.826719 5.728554 6.272809 3.983513 1.775156 0.000000 3.381997 5.068752 2.411935 2.030666 4.280610 6.091972 3.512909 5.889123 6.327327 4.665404 4.578263 2.148048 3.474302 1.110989 2.923749 3.933298 2.147407 3.258641 3.018114 5.306408 7.274997 7.625766 6.934365 7.761240 7.214511 4.771949 5.158404 4.327599 3.739028 0.000000 5.922224 3.017947 2.681107 4.695060 4.623960 5.513895 3.619555 5.988986 8.250173 7.517283 6.553154 2.229701 2.963225 3.539398 1.093846 3.722935 3.967032 2.151701 3.507096 5.047858 7.393354 8.155900 8.177528 9.246018 9.233892 5.489716 7.433458 2.711837 3.863792 3.779498 0.000000 3.144548 6.491928 3.735640 1.041167 4.984091 4.485982 3.842410 4.861739 3.566933 2.652397 1.672150 2.937403 2.855218 2.114047 4.224152 3.362570 2.752962 4.569635 3.961343 4.110837 5.929364 5.727879 4.917361 5.357264 4.717450 5.984659 2.474478 3.841905 2.211339 2.955622 5.109362 0.000000 8.625059 10.298941 6.523691 6.037838 9.835585 2.597417 5.282976 2.884638 4.090129 5.664731 5.237501 6.513298 5.206783 6.960025 7.733631 4.383737 7.947152 8.676647 8.762696 3.005159 2.173414 1.105021 2.167215 2.800162 4.050803 11.107752 4.803686 5.539827 4.905067 7.665756 7.937080 5.551645 0.000000 9.894667 11.757126 7.490192 7.127982 11.330895 4.123682 6.142110 3.450810 4.930170 6.341535 6.494204 7.768513 6.617688 8.149828 9.058809 5.539811 9.282962 10.087181 10.189865 4.174910 2.163351 1.109049 2.193852 2.830145 4.334853 12.528368 5.731118 7.034659 6.427765 8.697239 9.214772 6.780316 1.781970 0.000000 9.726525 10.311232 6.179490 6.802939 10.524674 2.909203 4.767601 2.116672 6.119172 7.069700 6.875767 6.614989 5.446687 7.437647 7.671513 4.225003 8.646630 8.852794 9.304678 2.821541 1.106794 2.179232 3.526994 4.750009 5.999824 11.741156 6.527347 5.609309 5.637085 7.949245 7.563097 6.637351 2.423365 2.528465 0.000000 9.665621 10.817353 6.073801 6.573797 10.849140 3.966388 4.648804 2.083131 5.925479 6.479156 6.893363 6.784065 5.907754 7.364980 8.004857 4.496184 8.725469 9.208542 9.557076 3.370564 1.105437 2.196946 2.952400 4.357852 5.505432 11.930280 6.249955 6.351449 6.116211 7.681377 7.987757 6.574030 3.086837 2.447326 1.788595 0.000000 7.808213 8.692765 3.771771 4.666845 8.804997 3.227486 2.364420 1.023744 5.498910 5.380121 5.683292 4.610807 4.006247 5.245224 5.834456 2.509851 6.676364 7.058154 7.460901 2.053166 2.175024 3.259502 3.392154 4.912456 5.542775 9.804046 5.340229 4.595461 4.432479 5.479183 5.857941 4.890261 3.786484 4.109509 2.906574 2.313612 0.000000 8.386527 11.033872 6.337580 5.554398 10.285522 4.615205 5.169552 3.238611 3.788052 4.348324 5.304212 6.764793 6.027694 6.755038 8.222145 4.922922 7.988320 9.186838 9.098532 4.090160 2.833306 2.193198 1.110782 2.189649 2.995267 11.286292 4.228120 6.795906 5.830453 7.095125 8.564561 5.409998 3.094646 2.573169 3.871143 2.762076 3.343651 0.000000 6.912003 9.500435 5.218380 4.147363 8.658782 3.306755 4.164455 2.643064 2.659993 3.388575 3.722860 5.328750 4.467619 5.329602 6.777012 3.610389 6.449999 7.655476 7.517632 2.897642 2.825011 2.163114 1.106664 2.167239 2.622162 9.740500 2.931140 5.250616 4.126388 5.862808 7.206318 3.833885 2.487109 3.092251 3.769149 3.336763 2.977042 1.778763 0.000000 9.186845 12.437844 8.273343 6.871028 11.296774 5.662846 7.184313 5.134560 3.410253 4.978864 5.634862 8.353954 7.421341 8.192545 9.796618 6.625523 9.152003 10.590366 10.289741 5.640248 4.414144 3.020039 2.197615 1.108259 2.188675 12.372551 4.454311 8.107441 6.911130 8.714359 10.247735 6.404393 3.421269 2.867406 5.153806 4.588835 5.539518 2.433124 3.071013 0.000000 8.320840 11.305313 7.665948 6.187210 10.162455 4.490040 6.638687 4.702351 2.583354 4.723972 4.598385 7.469372 6.352066 7.410859 8.820927 5.803184 8.209417 9.536090 9.236654 4.788123 4.166559 2.663008 2.183675 1.106982 2.155282 11.350612 3.761647 6.916299 5.710743 8.119665 9.286480 5.527531 2.450316 2.889665 4.734213 4.753674 5.339691 3.082582 2.660893 1.784550 0.000000 7.781826 11.949035 8.365794 6.172330 10.251362 6.402598 7.612941 6.304529 2.100881 3.715985 4.378631 8.130147 7.388031 7.571556 9.553032 7.007716 8.223816 10.068529 9.441583 6.416786 6.071380 4.735399 3.514593 2.182892 1.107416 11.227436 3.134882 8.183896 6.630443 8.135101 10.230297 5.559482 4.807778 4.987376 6.884061 6.426732 6.627739 3.895813 3.698940 2.434180 2.543759 0.000000 7.182945 11.194122 7.126954 5.132295 9.689614 5.943284 6.381479 5.307498 2.194824 2.662781 4.087777 7.143572 6.608673 6.560571 8.631103 6.031875 7.445855 9.257092 8.725395 5.610269 5.283509 4.266439 2.755906 2.182073 1.118497 10.574229 2.648713 7.529464 6.039802 6.947234 9.277270 4.779759 4.642655 4.693971 6.266521 5.468853 5.392992 2.767461 2.760563 2.577018 3.076579 1.788505 0.000000 4.226392 4.194586 7.457886 6.653829 2.062103 9.921819 8.645285 10.826574 9.887745 8.754531 7.533112 6.248439 7.157593 5.628009 5.575469 8.497057 4.184936 4.254755 3.323221 9.757473 12.133050 12.214136 11.633834 12.012281 11.218856 1.099573 8.787205 7.298633 7.010331 5.817371 6.374496 6.758548 11.827421 13.304389 12.569672 12.831329 10.753406 12.131521 10.542172 13.079181 11.986265 11.823088 11.296698 0.000000 3.051567 4.468574 6.396903 5.419993 2.139222 9.322097 7.620558 9.884800 8.934914 7.466807 6.646263 5.375130 6.488164 4.451096 4.991636 7.648120 3.147941 3.875830 2.741133 8.966780 11.215969 11.314644 10.592952 11.020302 10.156875 1.105083 7.731377 6.877299 6.377749 4.423434 5.910412 5.705848 11.069391 12.402268 11.774270 11.808666 9.687637 10.965948 9.495494 12.046970 11.143189 10.799775 10.087605 1.807174 0.000000 4.461202 3.073582 6.343875 6.185569 2.138644 9.463190 7.662881 10.107700 9.962473 8.637648 7.655657 5.363972 6.525997 4.930449 4.495841 7.736346 3.780135 3.243186 2.767106 9.123654 11.502366 11.796912 11.277819 11.874893 11.200020 1.105181 8.810260 6.669925 6.648796 4.885935 5.175215 6.532747 11.515519 12.904393 11.931512 12.114349 9.914956 11.673692 10.172193 12.930733 11.945052 11.936214 11.171463 1.806707 1.816456 0.000000 3.943233 8.235000 4.762531 2.098317 6.549666 5.790096 4.732564 5.411103 3.291682 1.026357 2.520615 4.546374 4.693817 3.448725 5.912571 4.652707 4.225356 6.291988 5.583476 5.183047 6.275137 5.922820 4.671938 4.947335 3.947365 7.230991 2.087472 5.770543 4.225737 3.689947 6.763200 2.159928 6.075768 6.828424 7.217325 6.631070 5.202326 4.803771 3.762277 5.791811 5.487264 4.718323 3.554198 8.029328 6.657253 7.783437 0.000000 5.499272 9.934790 6.125932 3.740924 8.228879 6.301440 5.774319 5.682726 2.736888 1.017147 3.303892 6.079516 5.967873 5.146211 7.516674 5.643175 5.946576 7.983612 7.298837 5.760357 6.170656 5.527225 4.048448 3.976790 2.772496 8.926808 2.085616 7.015522 5.439921 5.372153 8.295345 3.609927 5.831914 6.224621 7.193686 6.387790 5.529794 4.016134 3.482690 4.598905 4.713198 3.402679 2.085633 9.678133 8.322121 9.517440 1.753457 0.000000 3.065165 7.688334 5.796264 2.924618 5.481861 5.725499 5.874315 6.410266 3.069493 2.652462 1.031472 4.844664 4.619772 3.854479 5.917118 5.244263 3.778279 5.915501 4.918621 5.675906 7.191689 6.570392 5.596908 5.447649 4.422207 6.422863 2.089779 5.421258 3.683227 4.637780 6.878607 2.074355 6.257467 7.494477 7.898863 7.882598 6.587172 6.200955 4.693555 6.445517 5.468583 4.901755 4.687205 6.941772 6.054967 7.234692 2.706974 3.606745 0.000000 4.405102 7.883852 5.744120 3.401785 6.148535 4.384333 5.488317 5.451217 2.394051 3.231817 1.028367 4.805787 4.040811 4.334860 5.924429 4.555421 4.508842 6.153181 5.472130 4.619703 6.063016 5.341990 4.640009 4.485723 3.855911 7.333117 2.032083 4.686155 2.983050 5.288228 6.722229 2.369325 4.837150 6.250812 6.636145 6.892642 5.867925 5.471452 3.816309 5.552664 4.247628 4.412735 4.443066 7.853717 7.172909 8.063973 3.497846 4.085673 1.707119 0.000000 C16H23Br2N5O4 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 0 486.01029999999986 AuxInfo=1/0/N:26,23,22,24,21,25,15,13,18,16,17,19,14,20,27,12,2,1,10,11,8,9,7,4,6,5,3/E:(19,20)/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,22.2,23.2,25.1/rA:50BrBrOOOO1N2NN2NNCCCC3C3C3C3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;;;;s3;s12;s4s12;s12;s7s13;s1s14;s2s15;s5s17s18;s6s8s16;s8;s21;s22;s23;s9s24;s5;s9s10s11;s13;s13;s14;s15;s4;s22;s22;s21;s21;s8;s23;s23;s24;s24;s25;s25;s26;s26;s26;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2003820 0.0758523 0.0587902 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= 21321 NPrTT= 106636 LenC2= 18063 LenP2D= 54662. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 318 RedAO= T EigKep= 9.07D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 306 306 306 307 308 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1222.81776497182 -1222.05751995481 0.760245017012 -1222.58205315196 -0.524533197150 -1221.03949405668 1.542559095275 -1223.23259774542 -2.193103688737 -1223.18954541022 0.043052335198 -1223.28985789873 -0.100312488506 -1223.30543323839 -0.015575339664 -1223.30769907208 -0.002265833686 -1223.30782738618 -0.000128314104 -1223.30786714727 -0.000039761083 -1223.30787751587 -0.000010368602 -1223.30787912401 -0.000001608145 -1223.30787920368 -0.000000079669 -1223.30787922679 -0.000000023103 -1223.30787922974 -0.000000002952 -1223.30787923004 -0.000000000299 -1223.30787923002 0.000000000020 -1223.30787923005 -0.000000000035 -1223.30787923 19 1.199897511455e+03 -7.922103610083e+03 2.960901223921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326362 IEndB= 326362 NGot= 402653184 MDV= 402444905 LenX= 402444905 LenY= 402343340 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. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652362 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 152 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 5.41D+02 1.02D+01. AX will form 152 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 3.16D+02 3.84D+00. 150 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 9.65D-01 8.68D-02. 150 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 5.00D-04 1.83D-03. 105 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 8.74D-08 2.74D-05. 12 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 8.29D-12 2.89D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.40D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 722 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.643 -2.758 256.206 4.250 1.400 180.826 564.387 3.439 430.315 -0.171 -1.653 419.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13883.400S Wed Nov 8 21:25:01 2017 -18.82094 -18.79833 -18.75766 -18.73866 -14.07023 -14.02901 -14.02615 -14.01155 -13.97296 -10.01079 -10.00368 -9.99785 -9.99435 -9.98791 -9.98626 -9.97830 -9.96171 -9.95487 -9.93821 -9.93755 -9.93340 -9.92225 -9.88936 -9.88782 -9.88615 -1.01001 -0.97751 -0.94943 -0.93455 -0.89785 -0.85055 -0.81731 -0.80651 -0.79971 -0.79598 -0.78134 -0.75775 -0.72176 -0.71762 -0.68286 -0.67875 -0.66764 -0.63202 -0.62584 -0.58809 -0.57393 -0.55892 -0.55680 -0.54028 -0.52504 -0.50919 -0.50440 -0.48941 -0.48592 -0.48095 -0.47486 -0.45909 -0.44906 -0.43895 -0.43748 -0.42410 -0.42021 -0.41627 -0.41309 -0.40741 -0.40452 -0.40139 -0.39679 -0.38731 -0.38078 -0.36872 -0.36094 -0.35513 -0.35409 -0.35091 -0.34175 -0.33856 -0.33262 -0.32431 -0.32327 -0.30939 -0.30780 -0.30023 -0.29576 -0.28739 -0.28333 -0.27738 -0.27563 -0.26648 -0.26476 -0.25323 -0.24449 -0.24381 -0.23781 -0.22567 -0.21658 -0.21107 -0.20697 -0.20304 -0.19562 -0.10154 -0.09027 -0.08125 -0.04580 -0.01070 -0.00369 0.01316 0.01678 0.02134 0.02757 0.03303 0.03682 0.04365 0.04974 0.05322 0.05665 0.06256 0.06867 0.07674 0.08745 0.09461 0.10471 0.11229 0.11451 0.12065 0.12304 0.12626 0.13233 0.13687 0.13899 0.14032 0.14359 0.14488 0.14932 0.15319 0.15763 0.16088 0.16484 0.16690 0.17340 0.17699 0.17876 0.18336 0.18714 0.18840 0.19334 0.20016 0.20655 0.21557 0.21843 0.22344 0.22721 0.23856 0.24298 0.24891 0.25359 0.25489 0.26178 0.26786 0.27555 0.27766 0.28530 0.29431 0.29707 0.30006 0.30366 0.31116 0.32202 0.32917 0.33145 0.33549 0.33754 0.34281 0.35171 0.35349 0.35669 0.36379 0.36649 0.37052 0.37634 0.38098 0.38769 0.38991 0.39792 0.40198 0.40359 0.40639 0.41029 0.42520 0.42545 0.42945 0.44019 0.44210 0.44546 0.44926 0.45284 0.45820 0.46512 0.46674 0.47357 0.47406 0.48279 0.49051 0.49565 0.50027 0.50338 0.51630 0.52644 0.53556 0.54268 0.54514 0.54729 0.56475 0.57299 0.57923 0.58849 0.59931 0.60878 0.61496 0.62188 0.63546 0.65029 0.65590 0.66973 0.69163 0.71140 0.71499 0.73301 0.74823 0.76798 0.77928 0.80251 0.81668 0.82510 0.82703 0.84556 0.85439 0.86361 0.86781 0.87574 0.88328 0.89148 0.91090 0.91568 0.92586 0.93348 0.93569 0.94111 0.94871 0.95150 0.97258 0.98756 0.99961 1.01283 1.01815 1.02962 1.04070 1.05742 1.06537 1.07531 1.08212 1.08514 1.10288 1.10887 1.11670 1.12305 1.13396 1.13698 1.15545 1.16134 1.16535 1.17590 1.18796 1.19602 1.23140 1.24464 1.26804 1.30850 1.31350 1.35752 1.39255 1.41028 1.44325 1.45324 1.47144 1.47978 1.56416 1.70508 1.72564 1.73401 1.83202 7.18594 8.23535 22.29184 22.38403 22.39870 22.49696 22.50659 22.52417 22.54413 22.56563 22.60442 22.61538 22.62424 22.66268 22.66608 22.67516 22.68534 22.73318 31.43716 31.45268 31.49397 31.50733 31.56326 41.49969 41.54219 41.56716 41.57673 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 Br Br O O O O N N N N N 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 0.029574 0.045630 -0.235973 -0.477720 -0.269730 -0.256053 -0.011249 -0.361419 -0.093113 -0.628810 -0.727625 0.196217 -0.596779 -0.111363 -0.230706 0.044126 -0.447495 -0.292018 0.500656 0.182632 -0.396370 -0.399706 -0.355370 -0.373692 -0.452224 -0.511227 0.184479 0.284910 0.264716 0.278644 0.279022 0.420577 0.256266 0.203228 0.242505 0.208501 0.340446 0.185724 0.224693 0.194974 0.216909 0.228439 0.152443 0.244117 0.239210 0.236972 0.363006 0.308644 0.336268 0.335114 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 Br Br O O O O N N N N N C C C C C C C C C C C C C C C C 0.029574 0.045630 -0.235973 -0.057143 -0.269730 -0.256053 -0.011249 -0.020973 -0.093113 0.042840 -0.056244 0.196217 -0.047153 0.167281 0.048315 0.044126 -0.447495 -0.292018 0.500656 0.182632 0.054636 0.059788 0.055047 0.038191 -0.071342 0.209072 0.184479 0.00000 2.39779790e-01 9.24257731e-01 9.81492146e-01 3.73642973e+02 -2.75813296e+00 2.56206364e+02 4.24980498e+00 1.40043030e+00 1.80825542e+02 -5.9117 -3.2620 -0.0006 -0.0004 -0.0004 4.2359 15.3145 24.4192 33.3653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2957 24.3364 33.3609 38.7130 50.0984 56.5653 64.3415 77.3763 95.5417 103.7792 108.4377 120.4134 124.4608 124.7654 134.7486 153.4706 159.8738 173.2985 181.1288 195.4405 207.1879 217.5351 237.0567 243.6377 249.0540 279.1023 293.5969 296.0214 311.0234 325.1605 339.0158 356.8506 385.0527 415.5178 432.6137 443.7065 445.9920 454.6742 485.1636 489.5697 500.5331 535.5396 554.6815 567.6385 576.2135 604.3901 622.3972 625.8832 648.0484 670.4310 684.8337 698.2074 708.6475 728.8893 765.6222 775.5140 784.5871 817.3080 825.0007 838.7760 862.3922 871.7538 894.8688 904.9838 912.7360 918.4597 943.7381 961.3576 978.3552 991.3694 1019.4277 1032.4656 1040.4479 1054.2754 1079.4195 1081.4357 1085.3584 1104.2093 1105.7620 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