Gaussian 09 GINC-KIMIK2077 CBGUSER 000151516 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17389999999995 0 1 AuxInfo=1/0/N:17,15,16,14,13,12,10,9,8,6,4,3,5,11,7,2,1/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s9;s2s7;s10;s12;s13;s11;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s1;s16;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25945.inp" -scrdir="/scratch/" chk=000151516.chk nprocshared=4 mem=3GB #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 000151516 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 43 44 11 47 48 4 5 18 19 6 20 21 7 22 23 8 24 25 11 26 9 27 28 10 29 30 12 31 32 15 33 13 34 35 14 36 37 16 38 39 40 41 42 17 45 46 49 50 51 1.468 1.0189 1.0185 1.4672 1.0196 1.0187 1.5323 1.534 1.0955 1.0954 1.5299 1.0966 1.0966 1.5468 1.0991 1.0969 1.5317 1.097 1.0957 1.5516 1.0983 1.5317 1.0975 1.0973 1.5299 1.0971 1.0968 1.5313 1.0965 1.0951 1.533 1.0966 1.5303 1.0966 1.0967 1.5314 1.097 1.0958 1.5292 1.0969 1.0969 1.096 1.0947 1.0958 1.5213 1.096 1.0957 1.095 1.0947 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 43 11 11 47 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 1 1 1 5 5 11 6 6 6 9 9 27 8 8 8 10 10 29 9 9 9 12 12 31 2 2 2 7 7 15 10 10 10 13 13 34 12 12 12 14 14 36 13 13 13 16 16 38 11 11 11 40 40 41 14 14 14 17 17 45 16 16 16 49 49 50 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 43 44 44 47 48 48 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 11 26 11 26 26 9 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 7 15 33 15 33 33 13 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 17 45 46 45 46 46 49 50 51 50 51 51 110.1108 110.1865 106.5994 109.6423 109.8706 105.8247 111.0474 109.0823 108.822 110.0619 110.3665 107.372 111.2129 109.6116 109.7576 109.5794 109.3748 107.2174 115.4624 108.6116 109.1966 108.4429 109.5773 105.0316 113.4761 109.3529 108.1872 109.0447 109.5789 106.9979 108.7484 111.5236 106.6265 114.2899 107.0875 108.1935 115.8745 108.7322 108.8424 108.6721 108.013 106.293 113.4872 108.6067 108.8847 109.3639 109.5068 106.7695 111.2339 109.6523 110.2818 110.0329 108.199 107.3529 110.2089 108.3501 108.1772 112.7092 109.8304 107.4238 111.201 109.5777 109.8026 109.5879 109.385 107.1995 113.4199 109.2059 108.1928 109.0683 109.8092 106.9399 113.43 108.9944 109.509 108.3574 109.6826 106.6344 111.0069 111.244 111.3717 107.055 107.9345 108.0472 111.3468 108.8811 110.3743 109.0837 109.8155 107.2355 109.7912 111.3451 111.8038 107.8659 107.1976 108.6717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 44 44 44 47 47 47 48 48 48 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 1 5 5 5 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 2 2 2 7 7 7 33 33 33 10 10 10 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 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 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 11 26 5 11 26 7 15 33 7 15 33 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 11 26 1 11 26 1 11 26 9 27 28 9 27 28 9 27 28 2 15 33 2 15 33 2 15 33 10 29 30 10 29 30 10 29 30 12 31 32 12 31 32 12 31 32 13 34 35 13 34 35 13 34 35 40 41 42 40 41 42 40 41 42 14 36 37 14 36 37 14 36 37 16 38 39 16 38 39 16 38 39 17 45 46 17 45 46 17 45 46 49 50 51 49 50 51 49 50 51 -47.3593 -174.2888 67.8036 69.9479 -56.9816 -174.8892 178.0149 54.2687 -61.8963 -66.0808 170.173 54.008 -178.6089 60.0653 -57.4422 59.9213 -61.4045 -178.912 -56.9315 -178.2573 64.2353 176.7775 54.7663 -59.2519 -62.3281 175.6606 61.6425 56.0071 -66.0041 179.9777 -178.703 59.3182 -56.8834 -57.3584 -179.3371 64.4613 59.9063 -62.0724 -178.274 -65.2216 60.1063 179.9149 56.8799 -177.7922 -57.9836 171.0073 -63.6647 56.1438 -176.4272 60.8755 -54.512 -54.2772 -176.9745 67.6381 62.532 -60.1652 -175.5527 -178.4681 -57.2888 62.4458 57.6797 178.8591 -61.4063 -61.5071 59.6722 179.4068 -57.6676 64.1863 -179.9061 65.0614 -173.0847 -57.1771 179.9773 -58.1689 57.7387 176.3026 -61.7596 56.2494 54.8714 176.8092 -65.1818 -61.8047 60.1332 178.1421 -178.5179 60.1761 -57.316 59.7656 -61.5404 -179.0326 -57.2386 -178.5445 63.9633 -56.0328 -175.1345 64.2641 -178.2647 62.6336 -57.9678 60.6193 -58.4824 -179.0838 -179.0388 -57.1753 58.8813 -57.7389 64.1247 -179.8187 59.515 -178.6214 -62.5648 176.9615 56.1522 -60.1524 55.0212 -65.788 177.9073 -61.8625 177.3282 61.0236 62.9687 -176.7225 -59.2667 -175.8635 -55.5548 61.9011 -59.8216 60.4871 177.943 172.261 52.8752 -68.8969 52.0717 -67.3141 170.9138 -65.1815 175.4328 53.6606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 306 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 51 51 51 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= 14535 NPrTT= 70584 LenC2= 11375 LenP2D= 34430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.46D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00263 0.00314 0.00332 0.00341 0.00346 0.00350 0.00351 0.00361 0.00364 0.00370 0.00379 0.00452 0.00490 0.00685 0.00762 0.02500 0.03200 0.03301 0.03356 0.03368 0.03411 0.03429 0.03446 0.03459 0.03480 0.03486 0.03496 0.03530 0.04037 0.04412 0.04616 0.04770 0.04776 0.04787 0.04797 0.04801 0.04815 0.04816 0.04818 0.04841 0.04893 0.05005 0.05207 0.05519 0.05546 0.05600 0.05746 0.05935 0.06252 0.08374 0.08393 0.08401 0.08409 0.08478 0.08496 0.08608 0.08630 0.08642 0.08654 0.08840 0.12223 0.12230 0.12251 0.12271 0.12309 0.12351 0.12394 0.12409 0.12427 0.12441 0.12663 0.15482 0.15804 0.15962 0.16000 0.16002 0.16004 0.16015 0.16034 0.16114 0.16429 0.17015 0.17748 0.19064 0.21023 0.21406 0.21740 0.21903 0.21908 0.21913 0.21929 0.21954 0.21995 0.22252 0.22672 0.23780 0.28183 0.28501 0.29052 0.29197 0.29263 0.29292 0.29325 0.29348 0.29402 0.29437 0.29467 0.29597 0.30122 0.31074 0.33004 0.33811 0.33852 0.33953 0.33971 0.33998 0.34015 0.34018 0.34023 0.34029 0.34033 0.34053 0.34058 0.34059 0.34073 0.34089 0.34115 0.34120 0.34133 0.34153 0.34158 0.34169 0.34182 0.34211 0.34220 0.34269 0.34330 0.34340 0.34419 0.34482 0.35764 0.39424 0.44409 0.44504 0.44664 0.44720 RFO step: Lambda=-6.85520813D-08. 1 2 0.00097699 0.00000059 0.00000037 0.00000007 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 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 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-0.00040 -0.00047 -0.00049 -0.00054 -0.00061 -0.00063 -0.00044 -0.00051 -0.00053 0.00009 0.00018 0.00000 0.00018 0.00027 0.00010 0.00022 0.00032 0.00014 -0.00042 -0.00047 -0.00037 -0.00053 -0.00058 -0.00047 -0.00036 -0.00041 -0.00031 -0.00001 -0.00010 -0.00013 0.00021 0.00012 0.00009 -0.00014 -0.00023 -0.00026 0.00037 0.00042 0.00040 0.00041 0.00047 0.00044 0.00032 0.00038 0.00035 0.00022 0.00018 0.00022 0.00015 0.00012 0.00015 0.00026 0.00023 0.00026 -0.00013 -0.00002 -0.00012 -0.00009 0.00002 -0.00009 -0.00008 0.00003 -0.00008 -0.00045 -0.00046 -0.00036 -0.00055 -0.00056 -0.00046 -0.00046 -0.00047 -0.00037 2.80749 1.93876 1.94150 2.80140 1.93760 1.93761 2.92131 2.92328 2.09838 2.09992 2.91984 2.09866 2.09847 2.94885 2.09846 2.09414 2.92279 2.09907 2.09542 2.94704 2.09438 2.92529 2.09852 2.09737 2.92356 2.09861 2.09747 2.92023 2.09913 2.09556 2.91080 2.11820 2.92081 2.09855 2.09880 2.92220 2.09898 2.09513 2.92725 2.09760 2.09866 2.09258 2.08233 2.09048 2.92128 2.09506 2.09670 2.08947 2.09159 2.08828 1.97898 1.97302 1.93864 1.97325 1.99784 1.94665 1.96902 1.90246 1.89575 1.92554 1.91538 1.85175 1.98194 1.90719 1.90390 1.90880 1.90665 1.85077 2.01277 1.89448 1.91555 1.88267 1.89935 1.85211 1.97192 1.90744 1.90483 1.90405 1.91685 1.85509 1.98906 1.88945 1.87072 1.97781 1.87131 1.85797 1.99641 1.90527 1.89494 1.90667 1.90098 1.85425 1.99826 1.90609 1.90104 1.90507 1.89416 1.85374 1.97200 1.90451 1.91907 1.90707 1.90192 1.85563 1.92638 1.89752 1.95953 1.93160 1.86837 1.88017 1.97987 1.90669 1.90667 1.90697 1.90685 1.85247 1.97243 1.90740 1.90197 1.90496 1.91751 1.85593 1.99748 1.89624 1.90499 1.90024 1.90497 1.85457 1.94472 1.91357 1.91335 1.90132 1.89061 1.89959 1.99010 1.89933 1.90457 1.90113 1.90863 1.85530 1.93991 1.93409 1.94806 1.88153 1.87728 1.88012 -1.15874 2.90663 0.90876 1.06780 -1.15002 3.13530 2.80128 0.67958 -1.39892 -1.22697 2.93452 0.85601 -3.11873 1.02834 -0.98779 1.01913 -1.11699 -3.13312 -0.99115 -3.12727 1.13979 3.09111 0.97720 -1.03986 -1.05967 3.10961 1.09255 0.97464 -1.13926 3.12686 -3.12459 1.03522 -0.98672 -0.98936 -3.11274 1.14851 1.02918 -1.09419 -3.11613 -1.11188 1.05929 3.10414 1.00842 -3.10360 -1.05875 3.01054 -1.10148 0.94338 -3.05640 1.08477 -0.92954 -0.93112 -3.07313 1.19575 1.09564 -1.04637 -3.06068 3.03983 -1.14197 0.90241 0.81553 2.91692 -1.32188 -1.23711 0.86427 2.90866 -1.12412 1.01773 3.03521 1.01713 -3.12421 -1.10672 3.03552 -1.10582 0.91167 -3.05285 -0.92766 1.10126 1.08793 -3.07007 -1.04114 -0.92524 1.19995 -3.05431 -3.13727 1.01394 -1.00547 1.02217 -1.10980 -3.12922 -0.99860 -3.13057 1.13320 -1.16711 3.00987 0.92554 2.99757 0.89136 -1.19297 0.96045 -1.14576 3.05310 3.13476 -1.02358 0.99775 -1.01661 1.10824 3.12957 1.00306 3.12791 -1.13394 3.07199 0.94439 -1.07086 0.94576 -1.18184 3.08610 -1.08290 3.07268 1.05743 1.11821 -3.03896 -1.02139 -3.03956 -0.91355 1.10402 -1.02214 1.10388 3.12144 3.07361 0.98176 -1.11373 0.94859 -1.14326 3.04444 -1.07219 3.11914 1.02365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000010 0.004802 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.942285e-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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 43 44 11 47 48 4 5 18 19 6 20 21 7 22 23 8 24 25 11 26 9 27 28 10 29 30 12 31 32 15 33 13 34 35 14 36 37 16 38 39 40 41 42 17 45 46 49 50 51 1.4855 1.0259 1.0274 1.4822 1.0253 1.0253 1.546 1.5469 1.1104 1.1112 1.5451 1.1105 1.1105 1.5605 1.1105 1.1082 1.5467 1.1108 1.1088 1.5595 1.1083 1.548 1.1105 1.1099 1.5471 1.1105 1.1099 1.5454 1.1108 1.1089 1.5404 1.1209 1.5457 1.1105 1.1106 1.5464 1.1107 1.1087 1.5491 1.11 1.1106 1.1074 1.1019 1.1062 1.5459 1.1087 1.1095 1.1057 1.1068 1.1051 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 43 11 11 47 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 1 1 1 5 5 11 6 6 6 9 9 27 8 8 8 10 10 29 9 9 9 12 12 31 2 2 2 7 7 15 10 10 10 13 13 34 12 12 12 14 14 36 13 13 13 16 16 38 11 11 11 40 40 41 14 14 14 17 17 45 16 16 16 49 49 50 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 43 44 44 47 48 48 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 11 26 11 26 26 9 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 7 15 33 15 33 33 13 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 17 45 46 45 46 46 49 50 51 50 51 51 113.4055 113.0615 111.0884 113.0817 114.4958 111.5515 112.8161 109.0005 108.6187 110.3231 109.7417 106.1046 113.5485 109.2731 109.086 109.3678 109.2461 106.0463 115.3158 108.554 109.7559 107.8696 108.8133 106.126 112.9839 109.2864 109.1355 109.0938 109.8284 106.2917 113.9676 108.2553 107.1988 113.3032 107.2112 106.4645 114.3911 109.1667 108.5721 109.2449 108.9103 106.2396 114.4993 109.212 108.9137 109.1508 108.5243 106.2154 112.9793 109.1192 109.9566 109.2675 108.9714 106.328 110.3832 108.7249 112.2785 110.6682 107.0369 107.7211 113.4348 109.2454 109.2444 109.2609 109.2536 106.1435 113.0077 109.2851 108.9721 109.1465 109.8704 106.3396 114.4491 108.645 109.1505 108.8744 109.1442 106.2604 111.4219 109.6371 109.6334 108.9366 108.3272 108.8348 114.0219 108.8221 109.1248 108.9236 109.3571 106.3057 111.1473 110.8159 111.6171 107.8038 107.5563 107.7262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 44 44 44 47 47 47 48 48 48 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 1 5 5 5 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 2 2 2 7 7 7 33 33 33 10 10 10 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 45 45 45 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 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 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 11 26 5 11 26 7 15 33 7 15 33 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 11 26 1 11 26 1 11 26 9 27 28 9 27 28 9 27 28 2 15 33 2 15 33 2 15 33 10 29 30 10 29 30 10 29 30 12 31 32 12 31 32 12 31 32 13 34 35 13 34 35 13 34 35 40 41 42 40 41 42 40 41 42 14 36 37 14 36 37 14 36 37 16 38 39 16 38 39 16 38 39 17 45 46 17 45 46 17 45 46 49 50 51 49 50 51 49 50 -66.3688 166.5817 52.0932 61.2501 -65.7994 179.7121 160.3642 38.7954 -80.2953 -70.3659 168.0652 48.9745 -178.6922 58.9213 -56.6 58.3945 -63.992 -179.5133 -56.7933 -179.1797 65.2989 177.1639 56.0438 -59.5412 -60.6634 178.2166 62.6316 55.9003 -65.2197 179.1953 -179.0607 59.2798 -56.5695 -56.7266 -178.386 65.7647 58.9359 -62.7235 -178.5728 -63.6626 60.7218 177.8825 57.8277 -177.7878 -60.6271 172.545 -63.0706 54.0901 -175.15 62.1151 -53.2965 -53.382 -176.1169 68.4714 62.7465 -59.9883 -175.4 174.1695 -65.42 51.6997 46.7373 167.1478 -75.7324 -70.8597 49.5508 166.6705 -64.3844 58.3386 173.9329 58.3081 -178.9689 -63.3746 173.9475 -63.3296 52.2648 -174.9204 -53.1616 63.0976 62.3235 -175.9177 -59.6585 -53.0248 68.734 -175.0069 -179.7284 58.1215 -57.5884 58.5963 -63.5538 -179.2637 -57.1947 -179.3448 64.9453 -66.8695 172.4584 53.0372 171.7359 51.0638 -68.3574 55.0381 -65.6339 174.9449 179.5875 -58.6706 57.1444 -58.271 63.4709 179.2859 57.4526 179.1945 -64.9905 175.9994 54.0987 -61.3686 54.1795 -67.7212 176.8115 -62.0606 176.0387 60.5714 64.0761 -174.1187 -58.5145 -174.1487 -52.3434 63.2607 -58.5593 63.2459 178.8501 176.1311 56.2772 -63.791 54.3818 -65.4721 174.4598 -61.4054 178.7406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:17,15,16,14,13,12,10,9,8,6,4,3,5,11,7,2,1/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s9;s2s7;s10;s12;s13;s11;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s1;s16;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5994404 0.0999234 0.0898264 -9.88356 -9.88049 -9.88037 -9.87998 -9.87926 -9.87900 -9.87733 -9.87707 -9.87683 -9.87603 -9.87099 -9.86428 -0.82164 -0.79563 -0.73879 -0.72799 -0.71035 -0.68477 -0.66022 -0.65117 -0.62438 -0.59647 -0.57026 -0.54735 -0.52905 -0.52273 -0.50526 -0.49705 -0.48977 -0.44542 -0.43428 -0.42713 -0.42240 -0.40850 -0.40174 -0.39743 -0.39229 -0.38619 -0.37385 -0.36534 -0.35763 -0.35632 -0.34325 -0.34279 -0.33241 -0.32229 -0.31646 -0.31501 -0.30767 -0.30340 -0.29983 -0.29493 -0.29158 -0.28708 -0.28144 -0.27394 -0.27299 -0.27208 -0.27060 -0.26632 -0.26070 -0.24857 -0.17655 -0.16799 0.05665 0.07132 0.08599 0.08823 0.09187 0.09702 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0.03234 -0.09690 0.04843 -0.08125 0.41165 0.01151 0.38799 -0.71631 0.17506 1.15670 0.78961 -0.04747 0.24600 -0.00138 0.36041 0.17606 -0.66469 0.13387 0.01857 0.16021 0.17132 -0.20123 0.25962 -0.12113 -0.03064 0.09601 0.03819 0.10517 -0.05905 -0.05019 0.36758 -0.06170 -0.16454 0.07259 0.02663 0.29922 0.07687 -0.36393 0.11488 -0.03012 0.11037 0.26131 -0.00066 0.00026 -0.08463 -0.00206 -0.31141 -0.01166 1.01368 0.82174 -0.11663 0.11948 0.32960 0.09540 0.02552 0.06875 -0.06993 -0.21430 0.13445 0.06686 0.03353 -0.45224 -0.21734 0.07567 -0.19423 0.08391 -0.08437 -0.04843 0.12491 0.39094 0.26759 0.15330 -0.16179 -0.33579 -0.88963 -0.00831 0.64937 0.45229 0.14210 -0.55784 0.10135 -0.18242 -0.05462 0.26384 0.22733 0.34458 0.01521 -0.34778 -0.07529 0.41584 -0.03211 -0.09581 1.46364 -1.22051 0.29908 -0.03591 0.00995 0.16353 -0.55193 -0.49775 -0.01994 0.54602 0.05618 0.38686 -0.14244 -0.96706 0.62317 0.58166 0.30639 0.72600 0.16858 -0.40288 -0.08413 0.03230 -0.35729 -0.27142 -0.07797 -0.06441 0.06965 -0.08505 -0.13463 -0.00671 -0.03553 0.04466 -0.03764 -0.05242 -0.05586 -0.07906 0.08866 -0.07572 0.00968 0.03450 -0.00531 0.00249 0.00184 -0.04273 -0.01095 -0.00010 -0.00044 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 2.8134 -0.4385 -0.0546 2.8479 -138.4313 -108.3283 -111.8708 4.2419 -0.8261 -3.4130 -18.8878 11.2152 7.6726 4.2419 -0.8261 -3.4130 182.3538 -3.9962 -0.7662 -27.1180 -43.8484 -1.5155 18.0960 -6.5144 -5.8581 16.2392 -15083.2027 -2149.9300 -500.0071 246.0421 -9.5138 -87.1177 -40.3642 -4.2035 -17.0940 -2602.7621 -2555.6451 -430.8082 -54.0305 4.4975 17.8205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:17,15,16,14,13,12,10,9,8,6,4,3,5,11,7,2,1/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s9;s2s7;s10;s12;s13;s11;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s1;s16;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6469448 0.0918251 0.0839445 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= 223 223 223 223 223 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 14535 NPrTT= 70584 LenC2= 11111 LenP2D= 33651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.60D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -699.928301329223 -700.098969735919 -0.170668406696 -700.482930539935 -0.383960804016 -700.483878186205 -0.000947646269 -700.487586462305 -0.003708276100 -700.487605602193 -0.000019139888 -700.487608653958 -0.000003051765 -700.487763444171 -0.000154790213 -700.487765354624 -0.000001910452 -700.487765349321 0.000000005303 -700.487765365278 -0.000000015958 -700.487765365590 -0.000000000312 -700.487765365615 -0.000000000025 -700.487765366 13 6.975330176592e+02 -4.012109281468e+03 1.420754907933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191440 IEndB= 191440 NGot= 402653184 MDV= 402535267 LenX= 402535267 LenY= 402478182 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. 1.10687266e+00 -1.72514069e-01 -2.14662161e-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 51 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003756804 0.010611656 0.011194108 0.000195776 -0.004466053 -0.010863464 -0.005708779 -0.006960464 -0.006626374 0.004795077 0.005195055 0.004757791 0.000451096 0.005456791 -0.009072712 0.003244868 -0.003476333 -0.002217039 0.001782968 -0.005142268 -0.003859926 -0.000971807 -0.003622512 -0.002261106 -0.007140504 0.004362286 -0.000801495 0.005076200 -0.006505758 0.007506764 -0.010011905 -0.000574507 0.007457198 -0.000885394 0.005788523 -0.007135642 0.003964751 -0.002724298 0.004069327 0.000531268 -0.003310185 -0.006286379 -0.000309282 -0.001609656 0.005084529 -0.000863457 -0.002509480 0.006275088 0.002527996 0.009929234 -0.003224376 0.003350442 0.007627498 -0.002379529 0.001087080 0.001761640 0.008738719 -0.000932605 -0.001825715 -0.007873634 -0.003459840 -0.007193683 0.002251488 -0.003037350 -0.005531176 0.003540049 0.000445606 -0.001267725 -0.008880531 0.000530859 0.001736541 0.008523204 0.002838016 0.007596832 -0.001728533 -0.005821436 0.002248128 -0.004927321 -0.001055698 -0.000795005 -0.008578321 -0.004242287 -0.007323132 0.001672962 0.001720020 -0.000215206 0.008447300 0.004784662 -0.005598600 -0.002157335 -0.000059476 0.001262329 -0.008134803 -0.005062073 0.005848757 0.001655876 0.011697762 0.001241683 0.013454884 0.004866897 -0.006637876 -0.001659052 -0.000278398 -0.001607554 0.007867983 -0.000395189 0.001262937 -0.008381990 -0.004451996 0.006379283 0.001757657 0.003456316 -0.008035757 -0.001566733 0.000474364 0.000138892 0.008097050 0.001944380 0.006579531 -0.004600445 -0.000321100 -0.002016282 0.005558280 -0.004220278 -0.002991611 -0.002397414 -0.006412518 -0.008792175 0.004063743 0.007480063 0.008264788 0.006191000 0.007925144 0.000415730 0.001059288 0.000658862 -0.000680230 -0.007961593 -0.005722632 0.010309492 -0.004471652 0.005325251 -0.010791537 -0.006747057 0.002015506 0.008040296 -0.000211878 -0.001351069 -0.000497255 0.007178829 -0.006699350 0.000644129 -0.001396784 0.013454884 0.005343720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -700.502533255507 -700.502540967300 -0.000007711793 -700.502540884257 0.000000083044 -700.502541033289 -0.000000149033 -700.502541034111 -0.000000000822 -700.502541034355 -0.000000000244 -700.502541034356 -0.000000000001 -700.502541034 7 6.965141767737e+02 -3.974701297729e+03 1.402859200342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191440 IEndB= 191440 NGot= 402653184 MDV= 402535267 LenX= 402535267 LenY= 402478182 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 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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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0.05245 -0.03622 0.04324 -0.04323 -0.05352 -0.06030 -0.07920 -0.08285 0.07341 0.02264 -0.00162 0.00598 -0.00065 -0.02892 0.01797 -0.00053 -0.00012 0.00038 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15933 0.83113 0.83325 0.77906 1.07328 1.07881 0.91720 0.34676 0.36042 0.20662 1.15933 0.83113 0.83038 0.79846 1.07024 1.04795 0.95358 0.35498 0.30959 0.24606 1.17430 0.81421 0.72203 0.61884 0.86613 0.88594 0.90129 0.06477 0.16813 0.18748 1.17431 0.81419 0.72251 0.62703 0.86265 0.88560 0.90270 0.04643 0.14405 0.18330 1.17432 0.81415 0.72178 0.64231 0.85475 0.88543 0.91241 0.04270 0.16964 0.22039 1.17430 0.81422 0.72386 0.61520 0.86194 0.89140 0.89954 0.05918 0.16257 0.18538 1.17443 0.81407 0.73064 0.57123 0.91292 0.87780 0.77211 0.15873 0.06880 0.00111 1.17431 0.81421 0.72274 0.63001 0.86213 0.88783 0.89904 0.06486 0.15604 0.18434 1.17431 0.81421 0.72270 0.63012 0.87015 0.87747 0.90109 0.08634 0.13303 0.18532 1.17431 0.81423 0.72413 0.61432 0.86779 0.88220 0.90243 0.08540 0.13044 0.19029 1.17442 0.81416 0.73473 0.54106 0.89532 0.88335 0.78522 0.15233 0.10383 0.01276 1.17431 0.81420 0.72284 0.62439 0.86760 0.87891 0.90454 0.07456 0.11922 0.18357 1.17431 0.81423 0.72386 0.61640 0.87018 0.87985 0.90238 0.07668 0.13655 0.19079 1.17432 0.81424 0.72440 0.61746 0.86300 0.88297 0.90136 0.08769 0.11674 0.17993 1.17424 0.81428 0.72472 0.69527 0.87564 0.89248 0.94203 0.15724 0.19112 0.27236 1.17432 0.81428 0.72411 0.61946 0.89516 0.84871 0.90166 0.16254 0.05346 0.17678 1.17426 0.81440 0.72578 0.67872 0.91149 0.88062 0.90714 0.22327 0.15909 0.21881 0.51658 0.27345 0.51407 0.30990 0.51348 0.29602 0.51351 0.29918 0.51367 0.29115 0.51266 0.27247 0.51356 0.29922 0.51552 0.27935 0.51727 0.26143 0.51360 0.29483 0.51452 0.28936 0.51360 0.29571 0.51445 0.28936 0.51350 0.29947 0.51547 0.28005 0.51696 0.29756 0.51367 0.30108 0.51343 0.29741 0.51347 0.29989 0.51514 0.28239 0.51459 0.29055 0.51338 0.29957 0.51182 0.29121 0.50557 0.23362 0.50849 0.27577 0.50359 0.22945 0.50326 0.24076 0.51505 0.28509 0.51382 0.29295 0.50304 0.22624 0.50487 0.23154 0.51138 0.27559 0.51061 0.28196 0.51267 0.26740 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.585880 -0.601713 -0.403122 -0.362780 -0.437870 -0.387599 -0.081832 -0.395495 -0.394741 -0.385549 -0.097191 -0.364146 -0.385242 -0.362113 -0.739389 -0.370486 -0.693589 0.209972 0.176031 0.190504 0.187311 0.195175 0.214869 0.187221 0.205128 0.221293 0.191573 0.196121 0.190687 0.196183 0.187023 0.204482 0.185481 0.185250 0.189165 0.186646 0.202468 0.194862 0.187047 0.196974 0.260808 0.215732 0.266962 0.255978 0.199861 0.193234 0.270718 0.263587 0.213030 0.207427 0.219935 0.00000 7.14982496e-01 -1.55330710e-01 1.08067551e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8173 -0.3948 0.2747 1.8799 -128.7881 -109.0747 -110.8134 3.7992 -2.0948 -4.0377 -12.5627 7.1507 5.4120 3.7992 -2.0948 -4.0377 106.7471 -4.9374 3.5886 -26.1685 -40.8721 3.7227 3.4620 -5.0908 -7.4437 22.9115 -15901.2647 -1992.4458 -479.7341 160.0596 23.8415 -148.7205 -16.6205 9.4895 -0.3920 -2787.3437 -2678.8295 -404.4983 -102.8013 28.6333 -14.0789 0 -700.502541 5.483E-9 1.943E-5 -9.3400393,5.3163527,4.0236866,2.8246337,-1.5574165,-3.001917 C01 [X(C15H34N2)] 0.7149825 -0.1553307 0.1080676 @ -0.000032793 0.000013993 0.000074854 -0.000026381 -0.000002442 -0.000072611 0.000025538 -0.000035023 -0.000036937 -0.000008125 0.000039857 0.000019404 -0.000035950 0.000016951 0.000013843 -0.000027441 0.000001032 -0.000001496 0.000054683 0.000002978 -0.000080575 0.000018257 -0.000029435 -0.000006442 -0.000003855 -0.000007701 -0.000024853 0.000023875 -0.000024452 0.000004900 -0.000035694 -0.000006942 0.000104559 -0.000014412 0.000035650 -0.000024145 -0.000011538 -0.000032743 0.000007503 0.000019499 0.000010152 -0.000005919 -0.000001733 -0.000007855 0.000012060 -0.000008810 -0.000009430 0.000016264 0.000004321 0.000009748 0.000001651 0.000000867 0.000001217 0.000004395 0.000002231 0.000000121 0.000003313 -0.000000693 -0.000002313 -0.000007426 0.000000006 -0.000003012 -0.000009338 0.000011633 0.000007269 -0.000020686 0.000010516 -0.000012849 -0.000003260 0.000006333 -0.000005847 -0.000009310 0.000002712 0.000002687 -0.000000235 0.000001591 0.000016320 0.000018603 0.000000453 0.000011684 -0.000005395 -0.000007627 0.000012742 -0.000022149 -0.000004722 -0.000004870 -0.000008419 -0.000000021 0.000006496 0.000004702 -0.000007643 0.000008664 -0.000005856 -0.000005303 0.000005101 0.000000924 -0.000016545 0.000012041 -0.000010345 0.000000617 -0.000004719 -0.000002981 0.000002348 -0.000008172 -0.000004581 0.000000621 0.000005698 0.000002282 0.000004516 0.000000395 0.000002891 -0.000002786 -0.000001279 -0.000000274 -0.000002552 -0.000009335 -0.000003561 -0.000007332 0.000003202 0.000017394 0.000014359 0.000001525 0.000007074 0.000010807 0.000003733 -0.000005112 -0.000000250 -0.000014884 0.000000988 0.000003237 -0.000019836 0.000002114 0.000000598 -0.000001682 -0.000000792 0.000002073 0.000002258 0.000002091 0.000029762 0.000022212 0.000010594 0.000008946 0.000004952 0.000006854 -0.000004561 -0.000006390 0.000015689 -0.000000036 -0.000005737 0.000005854 0.000006403 -0.000001730 0.000011899 208.17389999999995 AuxInfo=1/0/N:17,15,16,14,13,12,10,9,8,6,4,3,5,11,7,2,1/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s9;s2s7;s10;s12;s13;s11;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s1;s16;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000151516 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C15H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:17,15,16,14,13,12,10,9,8,6,4,3,5,11,7,2,1/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s9;s2s7;s10;s12;s13;s11;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s1;s16;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9524.inp" -scrdir="/scratch/" chk=000151516-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 000151516 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000163 0.000042 0.069089 0.024281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.112839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1174.8254005143 238 544 238 69 69 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 51 51 51 1.00e+00 60 F C15H34N2 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 0 208.17389999999995 AuxInfo=1/0/N:17,15,16,14,13,12,10,9,8,6,4,3,5,11,7,2,1/rA:51NNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s8;s9;s2s7;s10;s12;s13;s11;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s1;s16;s16;s2;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6469449 0.0918251 0.0839445 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= 14535 NPrTT= 70584 LenC2= 11111 LenP2D= 33651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.60D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -699.976879391412 -700.134910060409 -0.158030668997 -700.498454955334 -0.363544894925 -700.498956958475 -0.000502003141 -700.502552224424 -0.003595265949 -700.502570117503 -0.000017893079 -700.502573135211 -0.000003017708 -700.502562737339 0.000010397872 -700.502562912470 -0.000000175132 -700.502562911807 0.000000000663 -700.502562919205 -0.000000007398 -700.502562919428 -0.000000000223 -700.502562919429 -0.000000000001 -700.502562919 13 6.965141019291e+02 -3.974701251539e+03 1.402859186176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477149. IVT= 191848 IEndB= 191848 NGot= 939524096 MDV= 534872788 LenX= 534872788 LenY= 534815703 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411300039. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.43D+02 1.81D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.09D+01 3.31D-01. 153 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.45D-02 1.11D-02. 151 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.24D-06 1.03D-04. 48 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 7.98D-11 5.16D-07. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.76D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 661 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.616 -1.528 173.881 -1.950 -1.349 154.251 265.691 -0.762 262.891 -1.329 -1.793 268.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3134.900S Sat Sep 2 17:37:44 2017 -13.96311 -13.96220 -9.91580 -9.91279 -9.88709 -9.88583 -9.88554 -9.88435 -9.88392 -9.88383 -9.88292 -9.88259 -9.88234 -9.88182 -9.87897 -9.87645 -9.86445 -0.80535 -0.77779 -0.72987 -0.71894 -0.70144 -0.67788 -0.65511 -0.64544 -0.61952 -0.59132 -0.56584 -0.54132 -0.52316 -0.51752 -0.50149 -0.49448 -0.48519 -0.44153 -0.43168 -0.42010 -0.41348 -0.40479 -0.39567 -0.39176 -0.38441 -0.38193 -0.36828 -0.35982 -0.35497 -0.35335 -0.33871 -0.33820 -0.32901 -0.31856 -0.31469 -0.31034 -0.30610 -0.29837 -0.29456 -0.29237 -0.28837 -0.28326 -0.27653 -0.27220 -0.27085 -0.26891 -0.26653 -0.26506 -0.25837 -0.25109 -0.17261 -0.16366 0.05985 0.07048 0.08617 0.08711 0.09359 0.09571 0.10153 0.10461 0.11390 0.11784 0.12590 0.12706 0.13048 0.13287 0.13966 0.14255 0.14599 0.15027 0.15321 0.15478 0.16010 0.16486 0.16597 0.17300 0.17581 0.17964 0.18158 0.18325 0.18715 0.19045 0.19409 0.19610 0.20329 0.20495 0.20798 0.21174 0.21527 0.21673 0.21985 0.22388 0.22918 0.23271 0.23544 0.23955 0.24315 0.25262 0.25882 0.26261 0.26983 0.27463 0.28357 0.29468 0.30117 0.30304 0.30961 0.31145 0.31626 0.32091 0.32191 0.32647 0.33375 0.34666 0.35345 0.35855 0.35982 0.37230 0.38644 0.39075 0.39580 0.40822 0.41566 0.42201 0.42412 0.43567 0.43679 0.44608 0.45083 0.45694 0.46635 0.47746 0.48037 0.48692 0.49487 0.50470 0.51300 0.52282 0.52608 0.53889 0.54691 0.55413 0.56089 0.56803 0.59141 0.59721 0.62966 0.65318 0.67720 0.73540 0.75923 0.78296 0.80630 0.84383 0.85178 0.86812 0.88706 0.90481 0.91909 0.93079 0.94887 0.95598 0.96639 0.97654 0.98107 0.98429 0.99600 0.99989 1.00877 1.01108 1.02847 1.03029 1.04454 1.05316 1.07686 1.07840 1.09042 1.09726 1.11001 1.11403 1.11725 1.12098 1.13066 1.14002 1.14948 1.17014 1.17788 1.18971 1.19901 1.21182 1.23519 1.24195 1.25280 1.26829 1.28104 1.30491 1.32268 1.34066 1.36618 1.40486 1.45391 1.49080 1.51434 1.53999 22.47844 22.50937 22.54764 22.56711 22.59721 22.62329 22.64061 22.65580 22.66756 22.67326 22.67914 22.68879 22.69598 22.69775 22.69921 31.48591 31.50863 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.585854 -0.601686 -0.403157 -0.362786 -0.437948 -0.387597 -0.081788 -0.395562 -0.394656 -0.385605 -0.097205 -0.364159 -0.385173 -0.362223 -0.739387 -0.370399 -0.693618 0.209993 0.176045 0.190512 0.187315 0.195193 0.214892 0.187228 0.205129 0.221281 0.191597 0.196129 0.190674 0.196165 0.187039 0.204489 0.185481 0.185255 0.189167 0.186634 0.202455 0.194884 0.187070 0.196970 0.260807 0.215731 0.266955 0.255969 0.199853 0.193212 0.270707 0.263581 0.213032 0.207429 0.219933 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 N N C C C C C C C C C C C C C C C -0.062930 -0.067398 -0.017120 0.015041 -0.027863 0.004760 0.139493 -0.007837 -0.007817 0.005922 0.088276 0.010263 0.003916 0.019731 -0.065880 0.022666 -0.053223 0.00000 7.12276182e-01 -1.68454931e-01 1.06057495e-01 2.08616405e+02 -1.52826186e+00 1.73880502e+02 -1.94984931e+00 -1.34940603e+00 1.54251164e+02 -0.0008 -0.0008 0.0008 0.9831 6.1828 12.2497 16.6792 20.9433 29.1335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4680 20.2025 28.8087 42.7980 52.9490 69.8727 87.3436 94.1669 99.3212 106.4134 125.3330 134.9038 142.0918 146.7603 168.5958 195.8366 214.9804 224.2257 226.9783 258.1251 274.1633 276.7690 284.0419 343.2589 347.9873 364.0578 395.7072 412.0441 424.5602 456.2879 490.1772 522.2641 586.2446 631.5938 673.9429 718.9835 724.2189 733.6617 747.5880 764.8695 790.8420 801.3095 819.8876 867.4408 885.3672 898.6973 910.3391 940.8066 967.8732 974.5794 986.5765 992.3890 1010.6027 1015.6706 1020.5416 1029.6421 1038.7155 1067.1677 1070.9368 1080.9290 1090.8061 1098.8318 1102.5070 1118.1825 1131.0951 1159.4479 1163.2838 1173.4278 1187.4720 1215.6338 1225.4120 1233.1746 1235.3907 1249.6003 1261.3201 1268.8994 1277.0531 1284.4895 1287.0165 1289.8281 1294.1375 1296.0245 1301.7021 1306.8822 1334.2882 1334.5414 1336.1896 1341.1722 1345.2907 1355.1229 1357.4268 1359.3685 1362.2041 1369.8960 1378.3458 1390.0244 1458.1310 1459.4490 1461.8532 1462.6110 1463.5702 1464.4487 1468.5054 1468.5570 1474.5410 1477.3058 1481.6659 1482.0464 1486.0565 1488.1915 1489.4916 1630.0888 1642.2188 2841.5351 2942.6235 2947.6675 2948.3605 2950.2054 2950.7649 2953.8642 2956.6737 2959.5492 2962.4866 2963.6511 2966.0381 2973.3968 2975.2232 2980.1422 2986.0393 2991.8738 2994.4959 2998.6394 3002.7729 3008.1081 3016.5531 3024.1651 3027.0535 3037.3730 3041.1743 3062.6922 3068.3166 3076.0220 3104.9278 3431.2542 3448.2790 3557.9277 3573.4463 3.4996 3.9062 2.3821 3.1510 3.1427 2.3038 2.6503 2.5494 1.8808 2.3348 2.2937 2.4686 2.1178 2.1692 2.7702 1.1176 1.9133 1.8046 1.0768 2.2144 1.3877 1.4611 2.5100 2.6261 2.6035 2.4710 2.9801 2.4036 2.4722 2.3947 3.0821 2.5718 1.6991 1.3176 2.4022 1.0921 1.1114 1.1413 1.1689 1.2160 1.6145 1.6765 1.3492 2.4285 1.5485 1.9683 1.9376 1.6394 1.9295 1.5208 1.8018 1.4818 1.9828 1.4174 1.8742 3.0554 1.4708 2.5946 2.3705 1.8134 2.5128 2.1800 2.2833 2.1137 2.1864 1.8889 1.8881 1.7402 1.7038 1.3771 1.3684 1.3726 1.4258 1.3444 1.3141 1.3086 1.2304 1.1635 1.0634 1.0848 1.1857 1.1380 1.2004 1.1982 1.3910 1.3783 1.4473 1.4411 1.3127 1.6296 1.6118 1.5167 1.4811 1.3427 1.5081 1.2192 1.0740 1.0753 1.0688 1.0839 1.0725 1.0752 1.0691 1.0502 1.0986 1.0961 1.0538 1.0573 1.0982 1.0973 1.0582 1.0944 1.0967 1.0809 1.0584 1.0586 1.0591 1.0595 1.0595 1.0618 1.0604 1.0617 1.0609 1.0611 1.0620 1.0369 1.0374 1.0953 1.0943 1.0972 1.0967 1.0860 1.1001 1.1019 1.1010 1.1021 1.1039 1.1040 1.1041 1.0991 1.0994 1.0997 1.0981 1.0445 1.0449 1.0961 1.0970 0.0005 0.0009 0.0012 0.0034 0.0052 0.0066 0.0119 0.0133 0.0109 0.0156 0.0212 0.0265 0.0252 0.0275 0.0464 0.0253 0.0521 0.0535 0.0327 0.0869 0.0615 0.0659 0.1193 0.1823 0.1858 0.1930 0.2749 0.2404 0.2625 0.2938 0.4363 0.4133 0.3441 0.3097 0.6428 0.3326 0.3435 0.3619 0.3849 0.4192 0.5949 0.6343 0.5344 1.0766 0.7152 0.9366 0.9461 0.8549 1.0649 0.8510 1.0333 0.8598 1.1932 0.8615 1.1501 1.9085 0.9350 1.7410 1.6018 1.2484 1.7616 1.5508 1.6353 1.5571 1.6481 1.4961 1.5054 1.4118 1.4155 1.1990 1.2107 1.2298 1.2821 1.2369 1.2317 1.2414 1.1823 1.1310 1.0378 1.0634 1.1700 1.1262 1.1984 1.2058 1.4590 1.4463 1.5225 1.5273 1.3998 1.7631 1.7498 1.6512 1.6193 1.4846 1.6881 1.3880 1.3454 1.3495 1.3457 1.3661 1.3536 1.3586 1.3584 1.3344 1.4074 1.4095 1.3631 1.3683 1.4289 1.4318 1.3833 1.7134 1.7426 5.1423 5.3998 5.4195 5.4241 5.4331 5.4353 5.4584 5.4618 5.4789 5.4859 5.4909 5.5047 5.4015 5.4107 5.7316 5.7488 5.7868 5.7942 5.7534 5.8444 5.8745 5.9031 5.9384 5.9595 6.0008 6.0167 6.0741 6.0983 6.1306 6.2371 7.2454 7.3206 8.1752 8.2534 0.0888 0.1654 0.0368 0.2855 0.1021 0.4649 0.1514 0.4072 0.0675 0.1297 0.0996 0.4398 0.0080 0.7402 1.6497 36.8862 1.8328 0.6164 7.9486 20.2079 22.4675 7.1774 11.5806 2.7718 0.9994 7.4992 1.9729 9.9941 0.2720 0.9693 16.4331 5.3526 163.6348 154.1684 128.8944 11.1201 7.8741 4.6993 0.7023 3.3858 5.0313 2.3566 3.2584 0.8056 2.2159 0.6687 2.2370 1.0200 9.0638 5.4915 6.1820 1.1762 1.9140 1.0752 1.9381 1.2137 1.4271 1.6848 0.8329 3.5132 14.8409 1.7995 4.2213 6.9007 17.6723 7.8088 0.9404 4.0763 9.9489 6.7655 8.4673 4.2621 12.0003 1.4562 0.4472 0.5584 1.1000 0.0654 0.8182 0.8485 1.0557 1.3642 1.9637 0.6111 7.6858 9.4030 0.3865 0.3647 2.3231 0.7530 4.1025 4.5789 0.4056 23.8582 4.9535 15.5250 2.3253 2.7304 0.6858 0.6572 0.0830 3.7484 3.7453 10.7607 0.0649 0.5119 11.7773 7.6935 13.3264 14.5250 19.6097 48.4750 37.8012 87.5479 9.5134 4.7143 0.4369 1.4209 7.1735 4.2336 14.7330 20.6990 108.3865 156.5258 59.6757 43.1280 28.6067 3.9933 6.1633 10.5898 3.6584 57.5762 22.5451 3.1598 24.7195 3.8792 10.1136 173.1227 230.9258 47.4756 63.6507 70.7996 12.4208 3.3987 2.2619 0.1991 0.3024 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.12 0.18 0.11 -0.04 -0.14 -0.08 0.02 -0.01 0.03 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