Gaussian 09 GINC-KIMIK2131 CBGUSER 000049704 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.25099999999975 0 1 AuxInfo=1/0/N:22,23,9,26,27,7,8,24,25,17,15,5,6,12,10,18,14,11,19,13,21,20,16,4,3,1,2/E:(6,7)(12,13)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:52OOO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s11;s1s11;s12;s13;s2s14;s14s15;s16;;s3s18s19;s2s19;s18;s1;s19;s21;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s17;s22;s22;s22;s24;s23;s23;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9682.inp" -scrdir="/scratch/" chk=000049704.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049704 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 19 21 22 22 22 23 23 23 24 24 25 25 26 26 27 13 23 16 21 20 5 6 10 7 28 29 8 30 31 9 32 33 9 34 35 36 37 11 38 39 12 13 14 40 15 16 17 17 41 18 42 20 22 20 21 24 25 43 44 45 47 48 49 26 46 27 50 27 51 52 1.3623 1.4263 1.3843 1.3687 1.2248 1.4696 1.4696 1.4627 1.5296 1.095 1.0986 1.5295 1.0981 1.0969 1.5243 1.0976 1.0959 1.5245 1.0959 1.0975 1.0969 1.0954 1.493 1.0981 1.0969 1.3949 1.3949 1.3951 1.0882 1.3951 1.4699 1.3948 1.3949 1.0866 1.3484 1.0874 1.4918 1.5014 1.4707 1.3909 1.3974 1.3954 1.0952 1.0952 1.0935 1.0945 1.0933 1.0946 1.3955 1.0863 1.3948 1.0866 1.395 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 5 5 6 4 4 4 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 9 9 34 7 7 7 8 8 36 4 4 4 11 11 38 10 10 12 11 11 14 1 1 11 12 12 16 13 13 17 2 2 14 14 14 15 16 16 20 20 20 21 3 3 18 2 2 19 18 18 18 43 43 44 1 1 1 47 47 48 19 19 26 21 21 27 24 24 27 25 25 26 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 23 21 6 10 10 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 9 34 35 34 35 35 8 36 37 36 37 37 11 38 39 38 39 39 12 13 13 14 40 40 11 15 15 16 17 17 17 41 41 14 18 18 15 42 42 20 22 22 21 24 24 18 19 19 19 25 25 43 44 45 44 45 45 47 48 49 48 49 49 26 46 46 27 50 50 27 51 51 26 52 52 117.0283 118.6074 111.1959 110.4713 110.4605 111.1492 112.3274 110.6458 106.3269 109.2818 106.9142 111.1381 110.9268 109.8007 109.4972 108.0877 107.2712 111.3234 109.5546 109.7646 109.5091 109.6248 106.9635 111.3396 109.745 109.5498 109.7088 109.4443 106.9509 110.4576 109.5005 110.1023 109.4982 110.0966 107.1211 112.3293 109.7757 109.2984 107.1143 111.6027 106.527 119.2993 120.7112 119.9895 120.021 120.5465 119.4257 120.7677 119.2342 119.9981 120.0333 119.9806 119.9862 119.9997 120.4033 119.597 111.9682 125.2535 122.7779 120.0112 120.8489 119.1399 117.6239 126.6953 115.6783 118.9287 120.8025 120.2688 122.1078 121.0361 116.856 122.727 117.2013 120.0717 110.2301 110.2057 113.2511 108.4351 107.2285 107.3164 110.9594 108.2364 110.3273 108.6306 109.9923 108.6285 119.607 121.3678 119.0251 119.8441 120.5267 119.6293 120.1476 119.9341 119.9183 120.0608 119.9706 119.9686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 13 13 13 21 21 16 16 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 4 4 38 38 39 39 10 10 13 13 10 10 12 12 11 11 40 40 1 1 11 11 12 12 17 17 12 12 16 16 13 13 41 41 2 2 14 14 16 16 22 22 16 16 16 20 20 20 21 21 24 24 20 20 24 24 20 20 21 21 2 2 19 19 19 19 46 46 21 21 50 50 24 24 51 51 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 13 13 23 23 23 16 16 21 21 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 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 20 20 20 20 22 22 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 15 47 48 49 14 18 19 25 7 28 29 7 28 29 8 30 31 8 30 31 11 38 39 11 38 39 9 32 33 9 32 33 9 32 33 9 34 35 9 34 35 9 34 35 8 36 37 8 36 37 8 36 37 7 36 37 7 36 37 7 36 37 12 13 12 13 12 13 14 40 14 40 1 15 1 15 16 17 16 17 17 41 17 41 2 18 2 18 15 42 15 42 14 42 14 42 20 22 20 22 3 19 3 19 43 44 45 43 44 45 3 18 3 18 2 25 2 25 26 46 26 46 27 50 27 50 27 51 27 51 26 52 26 52 25 52 25 52 89.9964 -89.9915 -57.7822 -176.8866 64.3811 -179.6229 0.6018 -0.1225 179.8191 -58.9683 -177.9628 62.641 178.0093 59.0148 -60.3814 58.9579 -63.1121 178.4951 -178.0135 59.9164 -58.4763 -59.9979 -179.0592 64.4413 176.5528 57.4915 -59.0081 55.8082 -65.4631 177.367 178.3403 57.069 -60.1008 -66.5939 172.1348 54.965 -55.8008 -177.4631 65.3965 67.096 -54.5662 -171.7067 -176.3545 61.9832 -55.1572 -52.3153 68.3505 -174.122 68.9826 -170.3516 -52.8241 -173.9554 -53.2896 64.2379 52.3206 -68.3465 174.1307 174.0039 53.3368 -64.186 -68.9383 170.3946 52.8718 -45.0003 135.0443 75.6089 -104.3465 -168.1556 11.889 -179.9532 -0.9045 0.0025 179.0512 -0.0391 179.9487 -179.9942 -0.0064 -179.9939 -0.0036 0.9467 -179.0629 179.9993 -0.0593 0.0113 179.9527 -89.7867 89.9951 90.223 -89.9953 0.0086 179.9968 179.9989 -0.0129 -0.0124 179.9992 -179.9542 0.0574 -0.7416 178.6467 179.5063 -1.1054 -179.4902 0.4219 1.0541 -179.0339 -120.3689 119.9776 -0.2433 59.0298 -60.6238 179.1553 179.9028 -0.0102 -0.1537 179.9332 -0.1396 179.9205 179.9166 -0.0233 -179.9066 0.0476 0.0361 179.9902 -179.9567 0.0509 -0.0136 179.994 -0.0121 179.9788 -179.9674 0.0236 0.0374 -179.9914 -179.9701 0.0011 -0.0245 -179.9957 179.9845 0.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 312 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 18586 LenP2D= 56593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.74D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00395 0.00620 0.00645 0.00692 0.00860 0.01032 0.01168 0.01230 0.01520 0.01682 0.01754 0.01817 0.01849 0.01947 0.02027 0.02064 0.02135 0.02143 0.02151 0.02153 0.02154 0.02156 0.02157 0.02160 0.02164 0.02172 0.02229 0.02306 0.02332 0.02541 0.02644 0.02898 0.03267 0.04082 0.04338 0.04493 0.04565 0.04981 0.05085 0.05382 0.05656 0.05950 0.06144 0.06788 0.06864 0.07025 0.07505 0.07987 0.08025 0.08075 0.08528 0.08889 0.09243 0.09374 0.10089 0.10172 0.10679 0.12005 0.12533 0.14052 0.14874 0.15429 0.15919 0.15950 0.15979 0.15999 0.16000 0.16003 0.16011 0.16030 0.16062 0.16110 0.16183 0.16343 0.16365 0.18249 0.20616 0.21280 0.22040 0.22415 0.22685 0.23568 0.24138 0.24588 0.24617 0.24791 0.24906 0.24996 0.25022 0.25260 0.25502 0.25933 0.28140 0.28560 0.29079 0.29308 0.29692 0.32228 0.32604 0.33345 0.33840 0.33881 0.33914 0.33942 0.33987 0.34025 0.34037 0.34113 0.34152 0.34173 0.34194 0.34216 0.34243 0.34276 0.34321 0.34411 0.34498 0.34774 0.35001 0.35073 0.35165 0.35205 0.35212 0.35227 0.35255 0.35267 0.35653 0.35849 0.36663 0.37302 0.38609 0.40167 0.41288 0.42232 0.43196 0.43894 0.45489 0.46155 0.46349 0.46479 0.46523 0.46649 0.46913 0.47754 0.49524 0.50302 0.51897 0.59016 0.93070 RFO step: Lambda=-1.66697274D-07. 1 2 0.00158815 0.00000087 0.00000053 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.68328 2.78595 2.67388 2.64859 2.41720 2.81159 2.80726 2.80057 2.91245 2.08848 2.12079 2.91504 2.12198 2.09156 2.92051 2.09283 2.09161 2.92084 2.09190 2.09254 2.09765 2.09049 2.88528 2.09674 2.11205 2.66969 2.68451 2.68122 2.06527 2.67214 2.79866 2.69140 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2.67385 2.64842 2.41705 2.81147 2.80723 2.80051 2.91247 2.08848 2.12082 2.91509 2.12200 2.09156 2.92055 2.09286 2.09163 2.92097 2.09191 2.09255 2.09766 2.09049 2.88540 2.09674 2.11198 2.66971 2.68449 2.68116 2.06524 2.67228 2.79890 2.69134 2.65652 2.06870 2.62415 2.06648 2.80110 2.85977 2.80340 2.67583 2.68464 2.66948 2.09139 2.08439 2.08331 2.09318 2.07994 2.09271 2.65407 2.06894 2.65797 2.06706 2.69011 2.06895 2.06987 2.00552 2.09852 1.94795 1.95719 1.96409 1.93878 1.89146 1.92937 1.92675 1.90628 1.87001 1.93568 1.94131 1.89071 1.90068 1.92130 1.87319 1.93203 1.90122 1.90809 1.91276 1.93198 1.87669 1.93464 1.90845 1.89770 1.93211 1.91068 1.87909 1.92195 1.90771 1.93007 1.90886 1.92766 1.86663 1.96354 1.86952 1.96224 1.90520 1.89771 1.86211 2.09748 2.12271 2.06299 2.12758 2.03623 2.11938 2.11235 2.06100 2.10840 2.12586 2.07094 2.08623 2.09800 2.06990 2.11521 1.91293 2.12404 2.24601 2.09836 2.08574 2.09907 2.10277 2.15852 2.02141 2.09416 2.12403 2.06492 2.12840 2.12424 2.03046 2.11575 2.03583 2.13156 1.95116 1.88891 1.96007 1.85763 1.88488 1.91850 1.94779 1.84410 1.93210 1.91415 1.90650 1.91845 2.10255 2.04906 2.13158 2.06826 2.08565 2.12927 2.09484 2.09795 2.09040 2.10425 2.08606 2.09288 1.42689 -1.77185 -1.07218 3.13154 1.05531 3.13610 -0.02553 -0.00610 -3.13736 -1.02652 3.13714 1.09265 3.03463 0.91511 -1.12938 1.02462 -1.09348 3.13499 -3.04026 1.12482 -0.92990 -1.28903 2.90059 0.86055 2.78078 0.68722 -1.35282 0.98294 -1.12137 3.11565 3.08167 0.97736 -1.06880 -1.14970 3.02918 0.98301 -0.98338 -3.11822 1.11772 1.15843 -0.97640 -3.02365 -3.07558 1.07277 -0.97448 -0.94134 1.15603 -3.07664 1.15609 -3.02973 -0.97922 -3.06002 -0.96265 1.08786 0.94270 -1.15398 3.07943 3.06369 0.96701 -1.08277 -1.15067 3.03584 0.98606 -0.55163 2.59450 1.52115 -1.61591 -2.73690 0.40923 3.13444 -0.00713 -0.01154 3.13008 -0.05269 -3.13558 3.09335 0.01045 3.13501 0.01219 -0.00661 -3.12943 -3.09495 0.03324 -0.01036 3.11783 -2.55912 0.60432 0.56354 -2.55620 -0.01168 3.13498 -3.13493 0.01172 0.01093 -3.13577 -3.11691 0.01958 0.04016 -3.06661 -3.12562 0.05080 3.13234 -0.02340 -0.04145 3.08599 -1.57878 2.66409 0.54314 1.59615 -0.44416 -2.56512 3.12062 -0.00686 -0.00739 -3.13487 0.02152 -3.13098 -3.13320 -0.00251 3.13005 -0.00888 0.00182 -3.13711 3.13296 -0.00487 0.00180 -3.13603 -0.00049 3.14135 3.13831 -0.00303 -0.00038 -3.14066 3.13735 -0.00293 -0.00025 3.14002 3.14110 -0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000017 0.006834 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.972587e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 19 21 22 22 22 23 23 23 24 24 25 25 26 26 27 13 23 16 21 20 5 6 10 7 28 29 8 30 31 9 32 33 9 34 35 36 37 11 38 39 12 13 14 40 15 16 17 17 41 18 42 20 22 20 21 24 25 43 44 45 47 48 49 26 46 27 50 27 51 52 1.4199 1.4743 1.415 1.4016 1.2791 1.4878 1.4855 1.482 1.5412 1.1052 1.1223 1.5426 1.1229 1.1068 1.5455 1.1075 1.1068 1.5456 1.107 1.1073 1.11 1.1062 1.5268 1.1095 1.1176 1.4127 1.4206 1.4188 1.0929 1.414 1.481 1.4242 1.4057 1.0947 1.3887 1.0935 1.4822 1.5133 1.4834 1.4159 1.4207 1.4126 1.1067 1.103 1.1024 1.1076 1.1006 1.1074 1.4044 1.0948 1.4065 1.0938 1.4235 1.0948 1.0953 -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 = 0.0|-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 = 0.0001|-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 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 13 16 5 5 6 4 4 4 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 9 9 34 7 7 7 8 8 36 4 4 4 11 11 38 10 10 12 11 11 14 1 1 11 12 12 16 13 13 17 2 2 14 14 14 15 16 16 20 20 20 21 3 3 18 2 2 19 18 18 18 43 43 44 1 1 1 47 47 48 19 19 26 21 21 27 24 24 27 25 25 26 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 23 21 6 10 10 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 9 34 35 34 35 35 8 36 37 36 37 37 11 38 39 38 39 39 12 13 13 14 40 40 11 15 15 16 17 17 17 41 41 14 18 18 15 42 42 20 22 22 21 24 24 18 19 19 19 25 25 43 44 45 44 45 45 47 48 49 48 49 49 26 46 46 27 50 50 27 51 51 26 52 52 114.9016 120.2427 111.5961 112.1348 112.5066 111.0861 108.3798 110.5434 110.3933 109.2184 107.1405 110.9034 111.2211 108.3316 108.9124 110.0849 107.3203 110.6939 108.9344 109.3267 109.5988 110.6881 107.5261 110.8464 109.3497 108.7287 110.6957 109.4804 107.6623 110.1269 109.2993 110.5838 109.3687 110.4468 106.9491 112.5129 107.1071 112.4278 109.148 108.7386 106.6917 120.1835 121.6167 118.1991 121.9009 116.6636 121.4355 121.0156 118.0956 120.807 121.8075 118.6525 119.5316 120.2032 118.6015 121.1907 109.6093 121.6891 128.6901 120.2312 119.4982 120.27 120.4804 123.6737 115.8183 119.9843 121.7017 118.3095 121.9477 121.7008 116.3463 121.2184 116.642 122.1368 111.7839 108.2281 112.3084 106.4336 108.0021 109.9189 111.5963 105.6595 110.7005 109.6795 109.2311 109.9204 120.4642 117.3972 122.1384 118.4969 119.5012 122.0014 120.0277 120.2044 119.7679 120.5647 119.5223 119.9129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 13 13 13 21 21 16 16 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 4 4 38 38 39 39 10 10 13 13 10 10 12 12 11 11 40 40 1 1 11 11 12 12 17 17 12 12 16 16 13 13 41 41 2 2 14 14 16 16 22 22 16 16 16 20 20 20 21 21 24 24 20 20 24 24 20 20 21 21 2 2 19 19 19 19 46 46 21 21 50 50 24 24 51 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 13 13 23 23 23 16 16 21 21 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 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 20 20 20 20 22 22 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 15 47 48 49 14 18 19 25 7 28 29 7 28 29 8 30 31 8 30 31 11 38 39 11 38 39 9 32 33 9 32 33 9 32 33 9 34 35 9 34 35 9 34 35 8 36 37 8 36 37 8 36 37 7 36 37 7 36 37 7 36 37 12 13 12 13 12 13 14 40 14 40 1 15 1 15 16 17 16 17 17 41 17 41 2 18 2 18 15 42 15 42 14 42 14 42 20 22 20 22 3 19 3 19 43 44 45 43 44 45 3 18 3 18 2 25 2 25 26 46 26 46 27 50 27 50 27 51 27 51 26 52 26 52 25 52 25 81.7975 -101.4664 -61.3483 179.5007 60.5409 179.684 -1.4477 -0.3644 -179.7688 -58.8305 179.7256 62.5857 173.9073 52.4634 -64.6765 58.7242 -62.6416 179.6419 -174.215 64.4192 -53.2974 -73.828 166.2335 49.3525 159.399 39.4605 -77.4205 56.3176 -64.2572 178.5044 176.5752 56.0004 -61.238 -65.8713 173.5539 56.3155 -56.3537 -178.6652 64.0374 66.3597 -55.9517 -173.2492 -176.23 61.4586 -55.8389 -53.922 66.2489 -176.2702 66.2566 -173.5725 -56.0916 -175.3089 -55.1381 62.3429 54.0069 -66.122 176.4359 175.5309 55.4019 -62.0401 -65.9362 173.9349 56.4928 -31.6304 148.675 87.1196 -92.5751 -156.85 23.4554 179.6353 -0.3752 -0.6598 179.3297 -3.0608 -179.7083 177.2388 0.5912 179.6461 0.7015 -0.3429 -179.2875 -177.3265 1.9061 -0.5833 178.6493 -146.7082 34.5256 32.2273 -146.5389 -0.6696 179.6135 -179.6387 0.6443 0.6198 -179.6654 -178.5926 1.1222 2.2923 -175.715 -179.0736 2.9192 179.4747 -1.3387 -2.3675 176.8191 -90.5345 152.5697 31.0475 91.3732 -25.5225 -147.0448 178.7933 -0.3954 -0.4236 -179.6123 1.2419 -179.3868 -179.5149 -0.1436 179.3336 -0.5142 0.104 -179.7437 179.502 -0.2785 0.1036 -179.677 -0.0285 179.9848 179.8119 -0.1749 -0.0232 -179.9495 179.7516 -0.1747 -0.013 179.913 179.9738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.2993 -2.9579 -3.1484 4.8937 -145.6774 -152.4785 -158.1462 -4.3376 -6.4155 -0.9571 6.4233 -0.3778 -6.0455 -4.3376 -6.4155 -0.9571 111.9659 -73.5783 -16.0148 -32.6657 -25.7237 -103.7204 15.5923 -27.7561 -14.3623 -30.9400 -11192.7766 -3355.7390 -1539.8450 149.2035 -304.8458 167.4905 -42.4526 -97.7301 -23.2744 -2538.3782 -2246.3122 -870.3791 29.1799 0.4611 -85.0780 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:22,23,9,26,27,7,8,24,25,17,15,5,6,12,10,18,14,11,19,13,21,20,16,4,3,1,2/E:(6,7)(12,13)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:52OOO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s11;s1s11;s12;s13;s2s14;s14s15;s16;;s3s18s19;s2s19;s18;s1;s19;s21;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s17;s22;s22;s22;s24;s23;s23;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2869530 0.1020087 0.0790279 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= 304 304 304 305 306 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 18429 LenP2D= 56097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.43D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 304 304 304 304 305 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1169.80261442700 -1169.94862288203 -0.146008455036 -1169.97817772576 -0.029554843723 -1167.80666395746 2.171513768297 -1170.04974141714 -2.243077459680 -1170.23529402259 -0.185552605449 -1170.27904330321 -0.043749280624 -1170.28434548451 -0.005302181296 -1170.28541759223 -0.001072107721 -1170.28556224694 -0.000144654710 -1170.28556958474 -0.000007337796 -1170.28547023439 0.000099350348 -1170.28547029256 -0.000000058172 -1170.28547068038 -0.000000387815 -1170.28547093703 -0.000000256652 -1170.28547103306 -0.000000096034 -1170.28547103820 -0.000000005143 -1170.28547103832 -0.000000000116 -1170.28547103835 -0.000000000028 -1170.28547104 19 1.166275056689e+03 -7.520655968275e+03 2.787012854493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 4160749568 MDV= 2841468755 LenX= 2841468755 LenY= 2841365914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.04622958e-01 -1.16372117e+00 -1.23868703e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 7 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 -0.034760158 0.000052420 0.020529397 -0.010564548 -0.009775961 -0.004581144 0.021786149 0.050251055 0.048831286 0.009824156 0.004725829 -0.002326156 0.004239002 0.013395174 0.006335232 0.007230637 0.010341217 -0.005444699 -0.000705287 0.002279403 0.001594556 -0.001467421 0.002138137 -0.002569453 -0.000861624 0.003681299 0.000771723 -0.002054106 -0.000953996 -0.008147549 -0.007154799 0.008880652 -0.006377812 0.005957290 0.002304775 -0.003302318 0.021530432 0.000785871 0.000571304 0.007177916 0.001878723 -0.004908335 0.006478943 -0.008710946 0.007613422 -0.022727014 -0.010770194 0.000573494 0.002592025 -0.010329371 0.008529062 0.025286328 0.020213870 0.007598178 -0.010433233 0.006446747 0.014509777 -0.023960451 -0.034881847 -0.028398422 0.016742977 -0.003194005 -0.014353100 -0.006036768 -0.006182412 -0.002610713 -0.004396165 -0.010409173 -0.008750162 0.014512509 0.003003752 -0.005158496 0.000353598 -0.011008427 -0.013999348 0.010755185 0.010379712 0.006268613 -0.001598643 -0.007559154 -0.008416267 0.005435439 -0.007990285 -0.002244427 -0.012692625 -0.006041681 0.004881578 -0.013817947 -0.005777666 0.003915579 0.002714578 -0.004880118 -0.005383987 0.006149479 0.000946735 -0.002125060 -0.000449308 -0.000265005 0.007690048 -0.005507590 0.001535074 -0.005315988 0.005976772 0.000841950 -0.002318358 -0.007549537 -0.002195772 0.002733860 -0.001009422 0.007345757 0.000981743 -0.001424023 0.003408258 -0.009260018 -0.008767046 -0.010483873 0.004755159 -0.003445290 0.004614286 -0.001728046 -0.003418967 -0.004763817 0.002678371 0.005229741 -0.000753808 0.002354828 0.002861405 0.006462444 0.001315060 0.004455139 0.002360841 0.005103549 -0.005027140 -0.004289810 -0.002052705 -0.003768195 0.003476217 0.006606572 0.001837838 0.001712033 -0.009826796 -0.005169932 -0.000266375 0.002636552 0.006103873 -0.007693712 -0.002316037 -0.004622487 -0.003764846 -0.001845801 0.005628098 0.002210716 -0.000685821 0.002530217 -0.002730693 -0.004931920 0.050251055 0.010563783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1170.31573223482 -1170.31577334904 -0.000041114217 -1170.31577312189 0.000000227149 -1170.31577346798 -0.000000346093 -1170.31577352715 -0.000000059170 -1170.31577354457 -0.000000017412 -1170.31577354751 -0.000000002942 -1170.31577354753 -0.000000000020 -1170.31577354759 -0.000000000066 -1170.31577355 9 1.164446660363e+03 -7.458989408068e+03 2.757291960524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 4160749568 MDV= 2841468755 LenX= 2841468755 LenY= 2841365914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832838 -18.783289 -18.729871 -13.991719 -9.988563 -9.984209 -9.974274 -9.966146 -9.952014 -9.929626 -9.928840 -9.924022 -9.923956 -9.922947 -9.922128 -9.921160 -9.919004 -9.915876 -9.915764 -9.915152 -9.914362 -9.913430 -9.911120 -9.891094 -9.890688 -9.889419 -9.885890 -1.016827 -0.958344 -0.923043 -0.845421 -0.798453 -0.787149 -0.748480 -0.725829 -0.711842 -0.696395 -0.691268 -0.684806 -0.678396 -0.643965 -0.634531 -0.618457 -0.591235 -0.573502 -0.563821 -0.561132 -0.547968 -0.541616 -0.526117 -0.499729 -0.489616 -0.478447 -0.467079 -0.451281 -0.448463 -0.433069 -0.425673 -0.418025 -0.412693 -0.411426 -0.406596 -0.400617 -0.396020 -0.394454 -0.393164 -0.384400 -0.378230 -0.371006 -0.364220 -0.363266 -0.357699 -0.354791 -0.348675 -0.345562 -0.343411 -0.339994 -0.333588 -0.330459 -0.322856 -0.317354 -0.314747 -0.308550 -0.301730 -0.297138 -0.294342 -0.281253 -0.273300 -0.271643 -0.252597 -0.236130 -0.231039 -0.229221 -0.217284 -0.201725 -0.190560 -0.168780 -0.094157 -0.061544 -0.046651 -0.041979 -0.019695 0.034307 0.041851 0.052554 0.068523 0.076732 0.082521 0.093022 0.097796 0.101255 0.104966 0.108520 0.114842 0.117639 0.119362 0.125081 0.128658 0.130204 0.132898 0.141881 0.146634 0.148993 0.149324 0.152650 0.155256 0.158329 0.164718 0.166955 0.171061 0.172341 0.184002 0.185698 0.188387 0.193964 0.195793 0.197579 0.200903 0.204431 0.206271 0.208623 0.214837 0.217658 0.221424 0.229086 0.230458 0.234267 0.237080 0.244645 0.246744 0.253134 0.258884 0.262510 0.266831 0.271519 0.277457 0.281810 0.286274 0.290027 0.294012 0.296634 0.301792 0.306294 0.307661 0.315223 0.316888 0.321446 0.323797 0.331947 0.333092 0.347824 0.348770 0.352892 0.354032 0.358366 0.361939 0.372507 0.374294 0.378778 0.381826 0.384194 0.390018 0.391962 0.395858 0.399678 0.405427 0.407504 0.413025 0.417593 0.426454 0.427664 0.430564 0.433314 0.439947 0.443280 0.449736 0.457759 0.467384 0.475280 0.482734 0.491922 0.496058 0.503714 0.515095 0.516593 0.519127 0.526758 0.532964 0.538020 0.547149 0.563968 0.572569 0.574689 0.590020 0.604749 0.606263 0.608196 0.623167 0.626000 0.643020 0.654389 0.664786 0.688279 0.700626 0.712931 0.734892 0.741096 0.753446 0.782797 0.790453 0.817186 0.822246 0.840209 0.845014 0.849414 0.864189 0.868295 0.873778 0.881030 0.891712 0.899972 0.916085 0.926269 0.938460 0.940488 0.952829 0.960232 0.964197 0.968916 0.973550 0.986565 0.996995 1.005251 1.011590 1.020252 1.035975 1.045421 1.064585 1.070673 1.085143 1.091183 1.099769 1.113304 1.117272 1.121397 1.128750 1.141540 1.145795 1.154528 1.169422 1.174262 1.175774 1.185403 1.197906 1.206675 1.209120 1.214463 1.242876 1.245139 1.260850 1.287059 1.337247 1.352159 1.382974 1.409937 1.422791 1.463122 1.472481 1.505852 1.592021 1.690588 1.729780 1.761898 22.274572 22.405724 22.476890 22.495873 22.514518 22.529617 22.559834 22.569773 22.584122 22.589341 22.598242 22.640014 22.643366 22.655731 22.667080 22.671425 22.682777 22.685826 22.708176 22.726708 22.756670 22.771504 22.804306 31.555539 41.527703 41.552731 41.576763 29.114855 29.117496 29.117601 22.048977 15.954891 15.954067 15.954869 15.955542 15.958665 15.956930 15.953174 15.955520 15.952153 15.953722 15.953530 15.954128 15.958408 15.955387 15.954107 15.954674 15.958107 15.953896 15.952259 15.957831 15.958359 15.957405 15.955353 2.547933 2.507344 2.581849 1.691843 1.553546 1.578126 1.704848 1.434869 1.661722 1.592005 1.636733 1.723986 1.440912 1.624320 1.566548 1.534276 1.692201 1.606950 1.541290 1.403286 1.601690 1.492426 1.596973 1.584617 1.211873 1.304097 1.552690 1.511873 1.227083 1.347711 1.230451 1.208875 1.388736 1.332953 1.268630 1.170875 1.263803 1.141284 1.228208 1.208139 1.087677 1.396806 1.269280 1.321401 1.283204 1.440063 1.551021 1.364326 1.935824 1.350444 1.342874 1.401884 1.284197 1.339617 1.476729 1.421905 1.137695 1.732456 1.915060 1.119105 1.373657 1.374114 1.374731 1.329457 1.263071 2.088803 1.647110 1.712951 2.344095 1.674294 1.801743 1.532513 1.415375 1.579832 1.770552 1.850706 1.861121 2.239729 1.105324 1.388902 1.340008 1.307555 1.376147 1.192554 1.210161 1.540435 1.305055 1.295063 1.478011 1.188044 1.193394 1.292686 1.287979 1.112974 1.080040 1.435068 1.285059 1.326505 1.514384 1.672573 1.283788 1.731965 1.435342 1.514642 1.497593 1.497324 1.260019 1.414173 1.576135 1.510615 1.298805 1.332406 1.446224 1.435508 1.231615 1.624931 1.084441 1.391180 1.452426 1.336202 1.615843 1.664773 1.325343 1.494902 1.524658 1.386652 1.298909 1.428050 1.634269 1.509054 1.612303 1.546191 1.776904 1.421495 1.700066 1.513183 1.955162 1.682195 1.467650 1.524448 1.707897 1.682303 1.814390 1.795913 1.607925 1.736814 1.880223 1.677799 1.748479 1.861433 1.978056 1.878813 1.749065 1.911387 1.841967 1.590838 1.731154 1.806394 2.070565 2.029507 1.903739 1.815678 1.870132 2.241811 2.269301 2.185727 1.824129 2.166980 1.961933 2.199607 2.014225 2.013434 2.322498 2.180719 1.889183 2.308634 2.017190 2.120211 2.076630 1.972589 2.071303 2.156016 2.156069 2.468231 2.192656 2.079772 1.949720 2.429071 2.316966 2.646253 2.781115 2.772535 2.442990 2.378745 2.340299 2.583743 2.505112 2.177382 2.039358 2.161826 2.225186 2.531745 2.315513 2.396978 2.526548 2.673016 2.652433 2.759703 2.687265 2.424776 2.761450 2.659196 2.666948 2.830380 2.799588 2.839692 2.959829 2.896774 2.773774 2.929161 2.909276 2.983584 2.789214 2.956120 2.892676 2.844405 2.890394 2.970454 2.921055 2.854448 2.701019 2.849191 2.802364 2.661795 2.680649 2.637585 2.807406 2.673014 2.757108 2.751392 2.693444 2.773118 2.821106 2.695803 2.960126 2.815807 2.723980 2.948628 2.756970 2.739068 2.698706 2.797088 2.832560 2.834012 3.211459 2.785804 2.868875 2.894293 2.817389 2.917247 2.984035 2.978050 4.003349 5.215744 5.399704 5.404298 57.409993 57.406817 57.410474 57.410308 57.393102 57.411351 57.408951 57.404828 57.406803 57.410207 57.398548 57.405862 57.394149 57.403289 57.397515 57.385757 57.391191 57.383391 57.391630 57.399770 57.393511 57.382227 57.386321 80.072247 105.843600 105.841780 105.843433 1.164446660363D+03 PT16786.400S 2017-05-17T03:01:50.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13214 0.85961 0.92912 0.88474 1.12072 1.17904 1.19415 0.30021 0.30689 0.36100 1.13226 0.85934 0.94802 0.89012 1.05970 1.23603 1.17212 0.18905 0.40708 0.33143 1.13243 0.85925 0.96975 0.84251 1.26597 1.02968 1.11208 0.39848 0.28161 0.31418 1.15937 0.83083 0.83118 0.76179 1.13904 0.95168 0.93557 0.30595 0.11098 0.03644 1.17426 0.81417 0.73050 0.62322 0.94523 0.90435 0.81021 0.21136 0.08600 0.06666 1.17429 0.81417 0.73282 0.61273 0.86173 0.89166 0.90059 0.15553 0.06595 0.15999 1.17424 0.81420 0.72441 0.61039 0.90501 0.86565 0.91109 0.16855 0.07623 0.17137 1.17424 0.81420 0.72443 0.61057 0.92950 0.86661 0.88528 0.19147 0.09156 0.11749 1.17425 0.81426 0.72526 0.59552 0.89722 0.91503 0.86775 0.15358 0.20366 0.06565 1.17421 0.81407 0.72805 0.67470 0.93301 0.81617 0.93861 0.18706 0.06924 0.20100 1.17430 0.81377 0.75333 0.39108 0.91893 0.88692 0.82103 -0.11357 -0.03889 0.08927 1.17432 0.81379 0.74964 0.57540 0.90959 0.90591 0.82420 0.07551 0.24500 0.23033 1.17434 0.81381 0.76658 0.33374 0.80117 0.90187 0.87546 0.01994 0.07063 0.12486 1.17423 0.81377 0.74982 0.41359 0.90608 0.89045 0.85396 -0.12185 -0.09192 0.06234 1.17433 0.81398 0.75083 0.53370 0.91339 0.89621 0.83289 0.03169 0.20998 0.20884 1.17435 0.81364 0.76554 0.39592 0.86794 0.88583 0.81016 0.00452 0.14752 0.12140 1.17435 0.81394 0.75208 0.55110 0.92917 0.87665 0.82675 0.16071 0.09778 0.20130 1.17431 0.81383 0.74651 0.41693 0.89363 0.84989 0.87323 -0.01836 0.07488 0.03088 1.17423 0.81375 0.75273 0.41912 0.92227 0.85905 0.88235 -0.02465 0.04705 -0.01177 1.17445 0.81370 0.78254 0.30794 0.90617 0.79605 0.83874 0.09409 0.13989 0.09992 1.17431 0.81372 0.77429 0.27477 0.77934 0.87602 0.93298 0.05840 0.10928 0.01787 1.17414 0.81428 0.72414 0.72309 0.91970 0.93519 0.89763 0.20036 0.21864 0.19339 1.17431 0.81431 0.74867 0.67063 0.97488 0.84788 0.83677 0.21329 0.12443 0.12675 1.17435 0.81398 0.75469 0.54987 0.89963 0.84806 0.88044 0.09385 0.20125 0.14418 1.17430 0.81404 0.74991 0.53077 0.90998 0.86217 0.87746 0.05776 0.21663 0.18119 1.17436 0.81410 0.75328 0.52971 0.92619 0.83832 0.86643 0.17399 0.12209 0.05391 1.17439 0.81409 0.75796 0.52045 0.90547 0.83440 0.88086 0.05184 0.11844 0.15518 0.52083 0.24841 0.51972 0.28980 0.52028 0.30485 0.52107 0.26375 0.51639 0.27149 0.51865 0.28464 0.51879 0.28606 0.51647 0.27270 0.51866 0.28604 0.52041 0.26078 0.51785 0.25765 0.51802 0.25251 0.51412 0.19535 0.51649 0.23092 0.51854 0.23251 0.50979 0.23728 0.50996 0.23763 0.51297 0.25390 0.51343 0.20306 0.51989 0.26104 0.51705 0.24539 0.51863 0.26049 0.51535 0.22133 0.51971 0.24125 0.51928 0.24105 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 O O O N 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 -0.267619 -0.225164 -0.205938 -0.062829 -0.365970 -0.369452 -0.421141 -0.405370 -0.412180 -0.536123 0.303815 -0.503678 0.117595 0.349515 -0.365839 0.013190 -0.383823 0.144276 0.165861 0.046518 0.189026 -0.800563 -0.531917 -0.360297 -0.374203 -0.252391 -0.213106 0.230755 0.190485 0.174874 0.215175 0.212121 0.196711 0.195149 0.210833 0.195310 0.218815 0.224503 0.229477 0.290536 0.252587 0.248950 0.252932 0.252412 0.233137 0.283514 0.219072 0.237555 0.220882 0.263320 0.239035 0.239670 0.00000 -9.98421 -9.97427 -9.96615 -9.95201 -9.92963 -9.92884 -9.92402 -9.92396 -9.92295 -9.92213 -9.92116 -9.91900 -9.91588 -9.91576 -9.91515 -9.91436 -9.91343 -9.91112 -9.89109 -9.89069 -9.88942 -9.88589 -1.01683 -0.95834 -0.92304 -0.84542 -0.79845 -0.78715 -0.74848 -0.72583 -0.71184 -0.69639 -0.69127 -0.68481 -0.67840 -0.64396 -0.63453 -0.61846 -0.59124 -0.57350 -0.56382 -0.56113 -0.54797 -0.54162 -0.52612 -0.49973 -0.48962 -0.47845 -0.46708 -0.45128 -0.44846 -0.43307 -0.42567 -0.41803 -0.41269 -0.41143 -0.40660 -0.40062 -0.39602 -0.39445 -0.39316 -0.38440 -0.37823 -0.37101 -0.36422 -0.36327 -0.35770 -0.35479 -0.34868 -0.34556 -0.34341 -0.33999 -0.33359 -0.33046 -0.32286 -0.31735 -0.31475 -0.30855 -0.30173 -0.29714 -0.29434 -0.28125 -0.27330 -0.27164 -0.25260 -0.23613 -0.23104 -0.22922 -0.21728 -0.20173 -0.19056 -0.16878 -0.09416 -0.06154 -0.04665 -0.04198 -0.01970 0.03431 0.04185 0.05255 0.06852 0.07673 0.08252 0.09302 0.09780 0.10126 0.10497 0.10852 0.11484 0.11764 0.11936 0.12508 0.12866 0.13020 0.13290 0.14188 0.14663 0.14899 0.14932 0.15265 0.15526 0.15833 0.16472 0.16696 0.17106 0.17234 0.18400 0.18570 0.18839 0.19396 0.19579 0.19758 0.20090 0.20443 0.20627 0.20862 0.21484 0.21766 0.22142 0.22909 0.23046 0.23427 0.23708 0.24465 0.24674 0.25313 0.25888 0.26251 0.26683 0.27152 0.27746 0.28181 0.28627 0.29003 0.29401 0.29663 0.30179 0.30629 0.30766 0.31522 0.31689 0.32145 0.32380 0.33195 0.33309 0.34782 0.34877 0.35289 0.35403 0.35837 0.36194 0.37251 0.37429 0.37878 0.38183 0.38419 0.39002 0.39196 0.39586 0.39968 0.40543 0.40750 0.41302 0.41759 0.42645 0.42766 0.43056 0.43331 0.43995 0.44328 0.44974 0.45776 0.46738 0.47528 0.48273 0.49192 0.49606 0.50371 0.51510 0.51659 0.51913 0.52676 0.53296 0.53802 0.54715 0.56397 0.57257 0.57469 0.59002 0.60475 0.60626 0.60820 0.62317 0.62600 0.64302 0.65439 0.66479 0.68828 0.70063 0.71293 0.73489 0.74110 0.75345 0.78280 0.79045 0.81719 0.82225 0.84021 0.84501 0.84941 0.86419 0.86830 0.87378 0.88103 0.89171 0.89997 0.91608 0.92627 0.93846 0.94049 0.95283 0.96023 0.96420 0.96892 0.97355 0.98657 0.99699 1.00525 1.01159 1.02025 1.03598 1.04542 1.06458 1.07067 1.08514 1.09118 1.09977 1.11330 1.11727 1.12140 1.12875 1.14154 1.14579 1.15453 1.16942 1.17426 1.17577 1.18540 1.19791 1.20668 1.20912 1.21446 1.24288 1.24514 1.26085 1.28706 1.33725 1.35216 1.38297 1.40994 1.42279 1.46312 1.47248 1.50585 1.59202 1.69059 1.72978 1.76190 22.27457 22.40572 22.47689 22.49587 22.51452 22.52962 22.55983 22.56977 22.58412 22.58934 22.59824 22.64001 22.64337 22.65573 22.66708 22.67142 22.68278 22.68583 22.70818 22.72671 22.75667 22.77150 22.80431 31.55554 41.52770 41.55273 41.57676 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 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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 51 H 1S 2S 52 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13232 0.85943 0.94042 0.91106 1.11881 1.23067 1.07940 0.31184 0.37758 0.32500 1.13230 0.85935 0.94537 0.90749 0.99784 1.20356 1.24248 0.17288 0.38172 0.44332 1.13253 0.85917 0.97311 0.86682 1.31823 1.04028 1.00704 0.44981 0.23282 0.37108 1.15941 0.83085 0.82920 0.76840 1.15013 0.93238 0.92496 0.34352 0.11437 0.04689 1.17434 0.81419 0.73045 0.63462 0.93441 0.90308 0.79069 0.21812 0.09560 0.06902 1.17435 0.81420 0.73176 0.62838 0.86025 0.87192 0.89177 0.15929 0.06431 0.16138 1.17428 0.81420 0.72285 0.63622 0.90062 0.85404 0.90662 0.16246 0.06241 0.17040 1.17429 0.81422 0.72366 0.62476 0.92427 0.86056 0.87456 0.19442 0.09086 0.11172 1.17430 0.81428 0.72384 0.61448 0.89102 0.90619 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0.17947 1.17416 0.81426 0.72042 0.75139 0.90197 0.91612 0.92050 0.18863 0.20943 0.22899 1.17438 0.81431 0.74734 0.68900 0.93857 0.92030 0.76511 0.19714 0.17259 0.10221 1.17439 0.81400 0.75503 0.56448 0.90427 0.95837 0.74456 0.05877 0.17645 0.20761 1.17433 0.81407 0.74978 0.54229 0.90924 0.93408 0.78839 0.02998 0.17987 0.23738 1.17440 0.81414 0.75269 0.54086 0.93873 0.90246 0.76864 0.15097 -0.02438 0.23231 1.17443 0.81413 0.75765 0.53935 0.92242 0.92029 0.75366 0.06626 0.02677 0.23465 0.51686 0.25741 0.51052 0.30843 0.51076 0.32048 0.51735 0.27366 0.51320 0.27439 0.51362 0.28981 0.51379 0.29361 0.51212 0.28278 0.51297 0.29795 0.51535 0.26757 0.51267 0.27242 0.50887 0.26380 0.51135 0.18833 0.51172 0.23783 0.51356 0.22760 0.50738 0.25652 0.50399 0.22229 0.50959 0.25590 0.50927 0.20985 0.51479 0.26291 0.51341 0.24889 0.51245 0.26475 0.51110 0.22912 0.51511 0.25027 0.51507 0.25050 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 O O O N 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 -0.286540 -0.286321 -0.250905 -0.100098 -0.364526 -0.357604 -0.404099 -0.393324 -0.398476 -0.499172 0.319510 -0.515350 0.094795 0.339662 -0.346565 0.115308 -0.370722 0.128678 0.194457 0.043585 0.176247 -0.825878 -0.520948 -0.357920 -0.359408 -0.250818 -0.209617 0.225733 0.181059 0.168761 0.208982 0.212412 0.196569 0.192595 0.205104 0.189079 0.217076 0.214903 0.227331 0.300325 0.250449 0.258838 0.236104 0.273726 0.234508 0.280876 0.222302 0.237698 0.222792 0.259778 0.234625 0.234424 0.00000 -9.95852345e-01 -1.41987389e+00 -8.25338072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5312 -3.6090 -2.0978 4.8818 -135.2337 -158.4111 -160.4219 -13.2627 3.2190 4.8401 16.1218 -7.0555 -9.0664 -13.2627 3.2190 4.8401 135.4414 -94.2766 22.3261 -28.8775 -51.3354 -55.4689 -3.5729 -2.7150 -19.2791 -26.9572 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0.000004561 0.000084059 0.000195679 0.000031682 -0.000134037 -0.000089623 -0.000014079 0.000021063 -0.000001136 0.000017787 0.000020153 0.000000852 0.000028383 -0.000055255 -0.000005324 0.000004521 0.000028727 0.000020609 -0.000004184 0.000034825 -0.000009057 -0.000006329 -0.000002156 -0.000007570 0.000004761 0.000009794 -0.000006304 -0.000008040 -0.000015706 -0.000004060 0.000006944 -0.000013833 0.000015715 0.000004113 0.000011610 0.000002120 -0.000003905 0.000012816 0.000006004 -0.000013123 0.000009128 -0.000004168 0.000004186 -0.000003208 -0.000007093 -0.000014874 0.000009230 0.000006536 0.000004581 -0.000006047 0.000002492 -0.000004832 -0.000001621 0.000003069 -0.000002963 -0.000013413 0.000003706 -0.000002236 0.000019311 -0.000002632 0.000003110 0.000003143 -0.000019051 -0.000000161 -0.000012049 -0.000008036 0.000005994 0.000003372 -0.000008963 0.000011794 -0.000020783 0.000011179 -0.000000194 0.000010048 0.000011060 -0.000016515 -0.000002118 -0.000004904 0.000001662 0.000012168 0.000002307 -0.000000184 -0.000017191 0.000003404 -0.000008321 -0.000009647 -0.000004346 0.000000518 0.000005422 -0.000002834 -0.000005033 -0.000003796 -0.000010304 0.000004342 0.000002784 0.000003879 0.000003762 0.000001003 -0.000007709 -0.000002304 338.25099999999975 AuxInfo=1/0/N:22,23,9,26,27,7,8,24,25,17,15,5,6,12,10,18,14,11,19,13,21,20,16,4,3,1,2/E:(6,7)(12,13)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:52OOO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s11;s1s11;s12;s13;s2s14;s14s15;s16;;s3s18s19;s2s19;s18;s1;s19;s21;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s17;s22;s22;s22;s24;s23;s23;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000049704 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:22,23,9,26,27,7,8,24,25,17,15,5,6,12,10,18,14,11,19,13,21,20,16,4,3,1,2/E:(6,7)(12,13)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:52OOO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s11;s1s11;s12;s13;s2s14;s14s15;s16;;s3s18s19;s2s19;s18;s1;s19;s21;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s17;s22;s22;s22;s24;s23;s23;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16714.inp" -scrdir="/scratch/" chk=000049704-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000049704 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000495 0.000101 0.079581 0.023984 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.524545e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2366.9349712996 320 748 320 97 97 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 52 52 52 1.00e+00 60 F C23H25NO3 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 0 338.25099999999975 AuxInfo=1/0/N:22,23,9,26,27,7,8,24,25,17,15,5,6,12,10,18,14,11,19,13,21,20,16,4,3,1,2/E:(6,7)(12,13)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:52OOO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s10;s11;s1s11;s12;s13;s2s14;s14s15;s16;;s3s18s19;s2s19;s18;s1;s19;s21;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s17;s22;s22;s22;s24;s23;s23;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2869530 0.1020087 0.0790279 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= 22578 NPrTT= 115123 LenC2= 18429 LenP2D= 56097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.43D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 305 305 305 305 305 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1169.86181575279 -1169.88764533720 -0.025829584413 -1169.68126537242 0.206379964783 -1169.95625349029 -0.274988117876 -1170.22990021546 -0.273646725169 -1170.28454969522 -0.054649479758 -1170.31102070739 -0.026471012173 -1170.31468152480 -0.003660817402 -1170.31558258745 -0.000901062654 -1170.31563443250 -0.000051845048 -1170.31564469125 -0.000010258755 -1170.31567562900 -0.000030937746 -1170.31568763163 -0.000012002634 -1170.31566809615 0.000019535483 -1170.31568938925 -0.000021293101 -1170.31569063407 -0.000001244821 -1170.31569063791 -0.000000003844 -1170.31569063852 -0.000000000601 -1170.31569063850 0.000000000018 -1170.31569063853 -0.000000000036 -1170.31569064 20 1.164446987701e+03 -7.458989589261e+03 2.757291939622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 939524096 MDV= 939313231 LenX= 939313231 LenY= 939210390 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523252 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= 680000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 8.17D+02 1.82D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 4.87D+02 3.49D+00. 156 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 1.47D+00 7.39D-02. 156 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 5.47D-04 1.85D-03. 99 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 9.32D-08 3.11D-05. 9 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.06D-11 1.81D-07. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 3.94D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 734 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.442 -23.627 305.869 1.725 -0.519 155.633 626.504 -71.131 670.605 6.071 -8.616 266.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9852S 2017-05-17T03:43:15.000+02:00 -18.83284 -18.78329 -18.72987 -13.99171 -9.98856 -9.98421 -9.97427 -9.96615 -9.95202 -9.92963 -9.92885 -9.92402 -9.92395 -9.92294 -9.92213 -9.92116 -9.91899 -9.91587 -9.91577 -9.91515 -9.91435 -9.91343 -9.91113 -9.89108 -9.89068 -9.88942 -9.88589 -1.01683 -0.95835 -0.92304 -0.84541 -0.79845 -0.78715 -0.74848 -0.72582 -0.71184 -0.69639 -0.69127 -0.68480 -0.67840 -0.64397 -0.63453 -0.61846 -0.59123 -0.57350 -0.56382 -0.56113 -0.54797 -0.54162 -0.52612 -0.49973 -0.48962 -0.47845 -0.46708 -0.45128 -0.44845 -0.43306 -0.42567 -0.41802 -0.41269 -0.41143 -0.40660 -0.40061 -0.39602 -0.39445 -0.39316 -0.38440 -0.37823 -0.37101 -0.36422 -0.36327 -0.35771 -0.35479 -0.34868 -0.34556 -0.34341 -0.33999 -0.33359 -0.33046 -0.32286 -0.31735 -0.31475 -0.30855 -0.30173 -0.29714 -0.29434 -0.28126 -0.27330 -0.27164 -0.25260 -0.23613 -0.23103 -0.22922 -0.21728 -0.20172 -0.19056 -0.16879 -0.09416 -0.06154 -0.04665 -0.04198 -0.01970 0.03431 0.04185 0.05255 0.06853 0.07674 0.08252 0.09301 0.09778 0.10125 0.10497 0.10852 0.11483 0.11764 0.11936 0.12509 0.12866 0.13020 0.13290 0.14188 0.14662 0.14899 0.14932 0.15265 0.15526 0.15833 0.16470 0.16696 0.17105 0.17234 0.18399 0.18570 0.18838 0.19396 0.19579 0.19758 0.20090 0.20443 0.20627 0.20862 0.21483 0.21764 0.22141 0.22908 0.23045 0.23425 0.23707 0.24465 0.24674 0.25313 0.25888 0.26251 0.26683 0.27151 0.27743 0.28179 0.28626 0.29002 0.29401 0.29664 0.30178 0.30627 0.30765 0.31523 0.31690 0.32143 0.32379 0.33194 0.33310 0.34783 0.34877 0.35290 0.35403 0.35836 0.36195 0.37251 0.37432 0.37880 0.38184 0.38415 0.39003 0.39192 0.39586 0.39968 0.40544 0.40751 0.41298 0.41758 0.42646 0.42767 0.43050 0.43329 0.43995 0.44329 0.44974 0.45776 0.46738 0.47526 0.48274 0.49193 0.49606 0.50372 0.51510 0.51660 0.51913 0.52674 0.53297 0.53803 0.54717 0.56397 0.57257 0.57469 0.59002 0.60476 0.60629 0.60820 0.62317 0.62602 0.64305 0.65443 0.66483 0.68830 0.70064 0.71293 0.73492 0.74112 0.75346 0.78280 0.79046 0.81719 0.82225 0.84026 0.84501 0.84944 0.86418 0.86830 0.87377 0.88103 0.89171 0.89997 0.91608 0.92627 0.93844 0.94048 0.95282 0.96023 0.96420 0.96892 0.97356 0.98655 0.99699 1.00525 1.01160 1.02022 1.03598 1.04540 1.06457 1.07067 1.08514 1.09118 1.09977 1.11331 1.11729 1.12139 1.12876 1.14155 1.14581 1.15453 1.16943 1.17427 1.17576 1.18540 1.19790 1.20666 1.20912 1.21446 1.24287 1.24512 1.26086 1.28704 1.33720 1.35212 1.38297 1.40992 1.42278 1.46311 1.47248 1.50584 1.59202 1.69060 1.72976 1.76191 22.27457 22.40572 22.47689 22.49588 22.51452 22.52962 22.55984 22.56977 22.58412 22.58935 22.59824 22.64001 22.64337 22.65573 22.66708 22.67143 22.68278 22.68583 22.70817 22.72670 22.75667 22.77151 22.80430 31.55555 41.52770 41.55273 41.57676 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 O O O N 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 -0.286538 -0.286337 -0.250906 -0.099931 -0.364463 -0.357206 -0.404303 -0.393591 -0.398311 -0.499458 0.319562 -0.515289 0.095032 0.339431 -0.346595 0.115244 -0.370690 0.128843 0.194608 0.043567 0.176156 -0.825871 -0.521003 -0.357985 -0.359429 -0.250802 -0.209631 0.225705 0.180986 0.168625 0.208937 0.212447 0.196615 0.192590 0.205104 0.189027 0.217091 0.214969 0.227361 0.300324 0.250473 0.258822 0.236089 0.273716 0.234487 0.280883 0.222299 0.237718 0.222799 0.259781 0.234619 0.234430 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.286538 -0.286337 -0.250906 -0.099931 0.042228 0.020356 0.004759 0.004103 0.007807 -0.057128 0.319562 -0.214966 0.095032 0.339431 -0.096122 0.115244 -0.111868 0.128843 0.194608 0.043567 0.176156 -0.081579 0.161812 -0.077103 -0.099648 -0.016184 0.024799 0.00000 -9.27627537e-01 1.52518203e+00 7.08719309e-01 3.91441975e+02 -2.36274135e+01 3.05868894e+02 1.72508750e+00 -5.19373170e-01 1.55633169e+02 -14.9273 -5.5547 -2.3580 0.0007 0.0008 0.0009 13.1707 30.4817 33.9461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1227 30.3262 33.8460 42.8175 55.5090 63.4680 74.2273 85.6499 104.8392 129.7562 140.9280 160.8405 182.2143 194.3736 203.3289 216.9439 223.4134 251.7455 268.3141 275.6462 288.3637 306.5014 312.6879 335.3815 350.4030 385.6362 394.8859 416.2416 422.5667 440.7810 446.8444 454.1299 490.2794 493.9074 525.7481 540.3961 555.1825 574.3010 583.1270 625.5124 629.6764 657.2988 670.1541 693.4372 737.3604 750.5106 765.3832 772.6804 775.6136 792.7427 806.1605 836.5675 849.4698 853.7810 857.3251 881.0678 883.4504 909.1593 936.3485 959.1724 959.6570 969.0941 970.3283 975.2724 992.1130 998.2676 999.7677 1022.9168 1028.1438 1040.0587 1045.9805 1078.8589 1084.7910 1096.9095 1101.5058 1111.3258 1115.4178 1120.4056 1148.3975 1150.5180 1154.2878 1160.8122 1162.3202 1184.8421 1192.7672 1204.1898 1212.6620 1234.3979 1254.0312 1264.0461 1266.1814 1282.0994 1288.6293 1292.8742 1325.8331 1335.1110 1341.7222 1342.2685 1350.2164 1362.9130 1373.7756 1389.8619 1394.7809 1402.9656 1415.8902 1433.7067 1445.9498 1451.7066 1453.6818 1459.7548 1461.4148 1461.9993 1463.3597 1467.8306 1469.5626 1472.9097 1476.6479 1480.0857 1485.0791 1540.9333 1566.1381 1577.9933 1603.9170 1611.6716 1620.4576 2826.1849 2838.5403 2881.1072 2957.8006 2968.0619 2980.5167 2981.3091 2985.6460 2986.5279 3018.0595 3032.9960 3038.0824 3044.0967 3045.9117 3054.8868 3063.1873 3103.2234 3117.2073 3138.1980 3150.6767 3151.9281 3165.3248 3170.1712 3174.8596 3175.3485 4.8593 4.0863 4.1126 4.3357 3.4945 2.9449 4.2840 4.6890 3.9518 3.8403 3.8294 1.1714 1.8754 4.3411 1.7199 2.8564 3.1638 2.2777 5.1998 4.6730 3.5762 3.3608 2.2987 3.6240 4.4639 2.4558 2.8550 5.1921 4.3403 3.3003 2.8996 3.5912 6.3703 2.9717 3.7666 7.2203 3.9678 2.4898 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2.9352 5.0116 4.7206 0.8638 1.3956 2.3769 6.1201 3.8774 9.2777 1.0762 1.1499 3.4589 12.0823 6.6540 2.1731 2.2001 9.4233 5.3554 3.5579 7.5329 12.7394 0.0725 16.8817 79.5936 2.7145 4.6250 12.4874 0.0839 13.3467 23.1051 2.3412 6.0319 0.5439 20.6039 4.6124 12.0540 58.3257 4.6834 7.2339 3.2404 36.8744 17.1837 15.5077 0.1984 5.0124 10.8182 8.2719 15.4911 44.1027 46.2798 0.8734 71.4773 1.3896 55.4314 3.6356 5.3114 4.4377 5.6824 31.2113 22.7285 28.2527 4.5816 75.1849 29.7824 79.4112 1.1109 2.5603 1.5639 13.8390 17.3268 8.7869 48.2228 9.6312 12.5344 227.8156 4.0875 11.0287 36.2470 16.6370 31.4222 7.4216 30.9899 8.9192 65.4840 15.9271 20.6543 12.5698 16.9573 1.7349 32.6338 6.3153 13.5033 57.6929 3.8366 49.8151 0.3313 208.0933 2.5386 3.5999 171.7927 19.7710 33.8640 62.0983 145.3879 78.6419 74.9217 43.3541 26.7759 23.8528 25.5983 21.3991 63.0302 67.4409 26.8176 48.0035 21.1069 103.4516 13.1620 6.7048 32.7967 4.0029 6.7796 6.6210 11.1747 1.7961 5.2877 23.7108 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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