Gaussian 09 GINC-KIMIK2133 CBGUSER 000052891 EM64L-G09RevD.01 18-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 260.2053999999998 0 1 AuxInfo=1/0/N:21,10,11,12,13,20,19,18,17,16,15,14,8,6,9,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:16.3,19.2/rA:57ONN2CCCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2s4;s2s3;s7;s1s5;s4;s4;s5;s5;s8;s14;s15;s16;s17;s18;s19;s20;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31005.inp" -scrdir="/scratch/" chk=000052891.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 000052891 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 50 5 6 7 4 7 6 10 11 9 12 13 22 23 8 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 48 49 20 51 52 21 53 54 55 56 57 1.4231 0.9724 1.4393 1.4425 1.3693 1.5009 1.31 1.5502 1.5279 1.5307 1.537 1.5329 1.5329 1.0945 1.0958 1.4974 1.5254 1.0804 1.0962 1.0882 1.0974 1.0959 1.0951 1.096 1.0953 1.096 1.0959 1.0958 1.0976 1.0958 1.0903 1.0976 1.0963 1.5317 1.0973 1.0973 1.5309 1.0949 1.0971 1.53 1.0965 1.0967 1.5317 1.0971 1.0969 1.5316 1.0976 1.0975 1.5288 1.0971 1.0969 1.5211 1.096 1.0959 1.0947 1.0944 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 9 5 5 6 4 3 3 3 6 6 10 2 2 2 9 9 12 2 2 2 4 4 22 2 2 3 7 7 7 14 14 24 1 1 1 5 5 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 8 8 8 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 16 16 16 18 18 46 17 17 17 19 19 48 18 18 18 20 20 51 19 19 19 21 21 53 20 20 20 55 55 56 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 50 6 7 7 7 6 10 11 10 11 11 9 12 13 12 13 13 4 22 23 22 23 23 3 8 8 14 24 25 24 25 25 5 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 19 48 49 48 49 49 20 51 52 51 52 52 21 53 54 53 54 54 55 56 57 56 57 57 107.1309 121.3535 127.9139 109.4488 104.5177 106.8662 108.2258 107.8257 111.6044 111.5019 110.6157 108.6838 108.3237 108.6069 109.7377 111.5881 109.8271 101.2885 113.3264 110.9681 110.7803 110.7416 109.5257 116.7862 122.4446 120.767 111.0067 114.8718 107.349 107.0003 108.5435 107.8896 111.6235 107.7979 106.9872 115.3794 108.9577 105.6229 111.1068 111.1697 111.0835 108.1305 107.0628 108.1231 111.1725 111.1693 111.0533 108.0481 108.0575 107.1748 112.7592 110.0565 112.9416 105.9533 108.5433 106.1475 114.7524 110.007 112.07 104.3529 108.3166 106.785 112.5435 108.608 110.3541 109.1839 109.7228 106.2168 111.2527 111.2084 109.2779 108.6633 109.5298 106.7974 111.2237 109.8819 109.4643 109.3519 109.6223 107.2093 113.4832 109.1449 109.522 108.6575 109.0746 106.7353 115.8723 108.4379 108.6966 108.3482 108.7847 106.2876 113.4802 108.8541 108.8918 109.1884 109.482 106.7216 111.3758 109.7714 109.8108 109.2932 109.2377 107.2579 111.0116 110.2433 111.0043 108.0822 108.3144 108.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 50 50 50 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 7 7 7 4 4 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 10 10 10 2 2 2 12 12 12 13 13 13 2 2 2 9 9 9 13 13 13 2 2 2 9 9 9 12 12 12 2 2 2 3 3 3 7 7 7 24 24 24 25 25 25 8 8 8 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 47 17 17 17 48 48 48 49 49 49 18 18 18 51 51 51 52 52 52 19 19 19 53 53 53 54 54 54 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 4 4 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 5 26 27 9 12 13 9 12 13 4 22 23 4 22 23 3 8 3 8 6 10 11 2 8 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 26 27 1 26 27 1 26 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 24 25 14 24 25 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 19 48 49 19 48 49 19 48 49 20 51 52 20 51 52 20 51 52 21 53 54 21 53 54 21 53 54 55 56 57 55 56 57 55 56 57 -177.2986 55.0043 -58.1876 133.541 14.3622 -104.8801 -60.8164 -179.9952 60.7625 177.5198 -63.7908 59.9229 9.4939 128.1833 -108.1029 -172.8015 6.6751 -5.7793 173.6973 7.3168 127.6415 -112.6707 -1.3178 179.1963 -10.1263 -130.6317 107.6351 -128.2631 111.2314 -10.5018 107.4705 -13.0349 -134.7681 -58.7133 -179.1899 60.3585 58.6057 -61.8709 177.6776 -176.6317 62.8916 -57.5599 -179.5832 60.0005 -59.2333 63.4004 -57.0159 -176.2496 -61.4204 178.1633 58.9295 -57.6844 65.818 -175.6192 60.6048 -175.8928 -57.33 -177.4229 -53.9204 64.6424 -65.1574 176.7779 58.3517 176.3306 58.2659 -60.1604 53.3131 -64.7516 176.8221 -88.954 153.7634 35.1266 30.8298 -86.4528 154.9104 152.7506 35.468 -83.1688 -149.7246 -28.1757 91.7946 29.7316 151.2805 -88.7492 62.4182 -176.5726 -60.5191 -63.6339 57.3753 173.4287 -179.825 -58.8158 57.2377 -178.7612 -57.4808 60.1724 60.5597 -178.1599 -60.5067 -55.4708 65.8095 -176.5373 178.6906 57.4621 -60.0214 55.9339 -65.2946 177.2218 -60.3907 178.3808 60.8973 176.2923 54.9569 -61.5615 -62.1695 176.4951 59.9767 55.0969 -66.2386 177.2431 -176.4248 -54.3872 60.759 -54.8167 67.2208 -177.6329 61.1809 -176.7815 -61.6353 177.4255 55.6221 -60.3673 55.3403 -66.4631 177.5475 -59.8047 178.392 62.4025 -179.6791 59.1407 -58.5423 -58.0623 -179.2425 63.0746 58.4419 -62.7383 179.5787 60.3006 -179.9618 -60.2332 -178.2404 -58.5028 61.2258 -61.1705 58.5671 178.2958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 333 342 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 57 57 57 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= 19701 NPrTT= 96690 LenC2= 16181 LenP2D= 49099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.28D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00185 0.00199 0.00347 0.00351 0.00353 0.00358 0.00374 0.00380 0.00389 0.00403 0.00407 0.00487 0.00543 0.00602 0.00677 0.01129 0.01261 0.01602 0.03005 0.03441 0.03449 0.03467 0.03494 0.03546 0.03558 0.03993 0.04328 0.04350 0.04617 0.04769 0.04804 0.04808 0.04814 0.04830 0.04848 0.04871 0.05170 0.05342 0.05392 0.05458 0.05532 0.05539 0.05561 0.05565 0.05619 0.05655 0.05692 0.05706 0.05745 0.05804 0.05878 0.05960 0.06151 0.06760 0.08169 0.08310 0.08439 0.08450 0.08460 0.08472 0.08476 0.08536 0.08813 0.09153 0.09681 0.11866 0.12232 0.12283 0.12296 0.12310 0.12369 0.12394 0.12470 0.13267 0.13693 0.13908 0.15444 0.15673 0.15840 0.15917 0.15975 0.15997 0.16000 0.16003 0.16007 0.16011 0.16028 0.16044 0.16078 0.16132 0.16149 0.16291 0.16457 0.18131 0.18658 0.21721 0.21833 0.21907 0.21913 0.21962 0.22024 0.22287 0.22728 0.24016 0.24140 0.26321 0.27118 0.28665 0.29155 0.29271 0.29287 0.29376 0.29398 0.29451 0.29525 0.29573 0.29744 0.29996 0.30485 0.30650 0.31287 0.33409 0.33517 0.33948 0.33956 0.33968 0.33986 0.33998 0.34001 0.34003 0.34013 0.34026 0.34033 0.34043 0.34058 0.34092 0.34104 0.34119 0.34129 0.34132 0.34135 0.34136 0.34159 0.34178 0.34193 0.34216 0.34234 0.34237 0.34267 0.34278 0.34296 0.34320 0.34343 0.34536 0.34920 0.35537 0.36232 0.38200 0.41930 0.42656 0.43948 0.52724 0.61544 0.66214 RFO step: Lambda=-2.11258138D-07. 1 2 3 0.00170381 0.00000139 0.00000000 0.00000090 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.77326 1.87065 2.82367 2.81696 2.67625 2.85201 2.49903 2.96588 2.91239 2.92685 2.93470 2.93412 2.94518 2.08511 2.10262 2.87076 2.92145 2.09594 2.09510 2.08924 2.10082 2.08803 2.09152 2.08672 2.09198 2.08806 2.08641 2.08396 2.08886 2.08337 2.08770 2.09078 2.08766 2.91919 2.09802 2.08911 2.91942 2.08978 2.10117 2.92028 2.09758 2.09974 2.92066 2.09878 2.09748 2.92062 2.09859 2.09813 2.92152 2.09849 2.09812 2.91842 2.09631 2.09643 2.09112 2.08968 2.09098 1.90677 2.09635 2.26161 1.86811 1.87949 1.82846 1.91735 1.88015 1.96241 1.93628 1.93455 1.96750 1.90469 1.92873 1.86363 1.88710 1.91057 1.79747 1.94567 1.93825 1.94868 1.94263 1.89101 2.01501 2.15232 2.11408 1.98908 1.92280 1.87353 1.89975 1.91087 1.86365 1.89967 1.93793 1.93763 1.94058 1.86433 1.88259 1.93193 1.93715 1.91912 1.89641 1.88378 1.89417 1.93661 1.92623 1.91650 1.89825 1.89808 1.88721 1.95458 1.90405 1.92498 1.87738 1.90984 1.89137 1.94389 1.94290 1.91903 1.89105 1.88156 1.88329 1.99108 1.88745 1.89802 1.90413 1.90231 1.87766 1.96683 1.89109 1.91247 1.91456 1.90433 1.87218 1.97675 1.90295 1.91222 1.90615 1.90641 1.85543 1.97962 1.90754 1.90381 1.90642 1.90841 1.85383 1.97878 1.90716 1.90657 1.90658 1.90701 1.85356 1.97934 1.90784 1.90708 1.90564 1.90623 1.85349 1.97202 1.90482 1.90474 1.91249 1.91199 1.85404 1.93576 1.94804 1.93598 1.88186 1.87769 1.88176 -3.02693 1.11456 -0.97967 2.64387 0.57632 -1.52546 -0.90336 -2.97092 1.21049 3.04760 -1.14390 0.96664 0.22972 2.32141 -1.85124 -2.91476 0.29024 -0.13824 3.06676 0.17403 2.28564 -1.88861 -0.02916 3.05054 -0.24270 -2.33231 1.83521 -2.32427 1.86931 -0.24635 1.78141 -0.30819 -2.42386 -1.02095 -3.12828 1.05886 1.00796 -1.09938 3.08777 -3.09677 1.07908 -1.01696 -3.09209 1.08561 -0.99323 1.19921 -0.90628 -2.98512 -0.99396 -3.09945 1.10490 -0.93990 1.20019 -3.03322 1.15151 -2.99158 -0.94180 -3.07730 -0.93721 1.11257 -1.07475 3.13217 1.05669 3.07700 1.00073 -1.07475 1.03813 -1.03814 -3.11362 -1.05690 3.11371 1.02764 1.10404 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-0.00220 -0.00078 -0.00064 -0.00068 -0.00055 -0.00041 -0.00045 0.00074 0.00070 0.00072 0.00065 0.00061 0.00063 0.00081 0.00077 0.00079 0.00025 0.00008 0.00010 0.00029 0.00012 0.00014 0.00024 0.00006 0.00008 -0.00111 -0.00094 -0.00099 -0.00090 -0.00074 -0.00078 -0.00094 -0.00077 -0.00082 0.00033 0.00019 0.00023 0.00016 0.00003 0.00006 0.00018 0.00005 0.00008 -0.00097 -0.00091 -0.00084 -0.00081 -0.00076 -0.00068 -0.00086 -0.00081 -0.00073 0.00017 0.00009 0.00012 0.00010 0.00002 0.00006 0.00003 -0.00005 -0.00001 -0.00035 -0.00030 -0.00029 -0.00028 -0.00022 -0.00022 -0.00029 -0.00023 -0.00023 0.00003 0.00005 0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 2.77304 1.87058 2.82321 2.81686 2.67608 2.85203 2.49908 2.96583 2.91240 2.92680 2.93462 2.93413 2.94539 2.08509 2.10270 2.87080 2.92159 2.09601 2.09509 2.08917 2.10083 2.08801 2.09150 2.08672 2.09198 2.08805 2.08641 2.08399 2.08885 2.08340 2.08774 2.09069 2.08767 2.91915 2.09799 2.08910 2.91938 2.08976 2.10118 2.92025 2.09758 2.09973 2.92068 2.09878 2.09748 2.92060 2.09857 2.09812 2.92153 2.09849 2.09812 2.91840 2.09631 2.09643 2.09112 2.08967 2.09098 1.90693 2.09629 2.26162 1.86813 1.87945 1.82839 1.91744 1.88016 1.96243 1.93624 1.93455 1.96777 1.90459 1.92865 1.86357 1.88692 1.91072 1.79736 1.94572 1.93823 1.94878 1.94265 1.89098 2.01494 2.15232 2.11414 1.98925 1.92275 1.87361 1.89979 1.91066 1.86359 1.89982 1.93794 1.93782 1.94044 1.86413 1.88258 1.93193 1.93707 1.91907 1.89647 1.88383 1.89420 1.93660 1.92627 1.91652 1.89828 1.89801 1.88720 1.95457 1.90406 1.92501 1.87742 1.90976 1.89139 1.94368 1.94295 1.91882 1.89121 1.88160 1.88348 1.99113 1.88741 1.89797 1.90409 1.90232 1.87772 1.96687 1.89095 1.91255 1.91448 1.90438 1.87222 1.97662 1.90291 1.91235 1.90611 1.90649 1.85542 1.97974 1.90759 1.90371 1.90644 1.90832 1.85383 1.97863 1.90725 1.90655 1.90665 1.90700 1.85359 1.97942 1.90785 1.90700 1.90565 1.90619 1.85349 1.97197 1.90480 1.90477 1.91248 1.91204 1.85403 1.93576 1.94805 1.93594 1.88187 1.87769 1.88177 -3.02774 1.11382 -0.98053 2.64372 0.57613 -1.52572 -0.90359 -2.97118 1.21016 3.04850 -1.14292 0.96760 0.23069 2.32244 -1.85022 -2.91537 0.28983 -0.13894 3.06627 0.17459 2.28622 -1.88797 -0.02910 3.05039 -0.24361 -2.33325 1.83422 -2.32525 1.86829 -0.24742 1.78045 -0.30919 -2.42491 -1.02114 -3.12851 1.05869 1.00774 -1.09963 3.08757 -3.09703 1.07879 -1.01720 -3.09208 1.08556 -0.99330 1.19932 -0.90622 -2.98508 -0.99384 -3.09938 1.10494 -0.93990 1.20022 -3.03340 1.15152 -2.99155 -0.94198 -3.07724 -0.93713 1.11244 -1.07619 3.13068 1.05516 3.07532 0.99900 -1.07652 1.03662 -1.03969 -3.11521 -1.05896 3.11155 1.02536 1.10214 -1.01053 -3.09673 3.12605 1.01338 -1.07282 -3.08260 -0.94135 1.08157 0.12611 2.26736 -1.99291 1.26250 -2.89888 -0.86475 -0.89125 1.23055 -3.01851 -2.92234 -0.80054 1.23359 3.08196 -1.07955 0.95792 0.96940 3.09107 -1.15464 -1.07637 1.04531 3.08278 3.12710 1.00117 -1.02282 1.01882 -1.10710 -3.13110 -1.02743 3.12984 1.10584 3.13275 1.00090 -1.01899 -1.02630 3.12504 1.10514 0.99623 -1.13562 3.12767 3.13271 -1.01935 1.00166 -1.01798 1.11314 3.13415 1.00384 3.13496 -1.12722 3.13307 1.00225 -1.01922 1.00162 -1.12920 3.13251 -1.01930 3.13306 1.11159 3.13822 1.00592 -1.01326 -1.01293 3.13796 1.11878 1.00687 -1.12542 3.13858 1.03908 3.13792 -1.04643 -3.11611 -1.01727 1.08156 -1.08854 1.01030 3.10913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000017 0.008107 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.596735e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 50 5 6 7 4 7 6 10 11 9 12 13 22 23 8 14 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 48 49 20 51 52 21 53 54 55 56 57 1.4675 0.9899 1.4942 1.4907 1.4162 1.5092 1.3224 1.5695 1.5412 1.5488 1.553 1.5527 1.5585 1.1034 1.1127 1.5191 1.546 1.1091 1.1087 1.1056 1.1117 1.1049 1.1068 1.1042 1.107 1.105 1.1041 1.1028 1.1054 1.1025 1.1048 1.1064 1.1047 1.5448 1.1102 1.1055 1.5449 1.1059 1.1119 1.5453 1.11 1.1111 1.5455 1.1106 1.1099 1.5455 1.1105 1.1103 1.546 1.1105 1.1103 1.5444 1.1093 1.1094 1.1066 1.1058 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 9 5 5 6 4 3 3 3 6 6 10 2 2 2 9 9 12 2 2 2 4 4 22 2 2 3 7 7 7 14 14 24 1 1 1 5 5 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 8 8 8 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 16 16 16 18 18 46 17 17 17 19 19 48 18 18 18 20 20 51 19 19 19 21 21 53 20 20 20 55 55 56 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 50 6 7 7 7 6 10 11 10 11 11 9 12 13 12 13 13 4 22 23 22 23 23 3 8 8 14 24 25 24 25 25 5 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 19 48 49 48 49 49 20 51 52 51 52 52 21 53 54 53 54 54 55 56 57 56 57 57 109.2497 120.1122 129.5806 107.0346 107.6869 104.7633 109.8562 107.7249 112.4378 110.9407 110.8413 112.7293 109.1307 110.5079 106.7781 108.123 109.4678 102.9876 111.4784 111.0538 111.6513 111.3044 108.3468 115.4518 123.319 121.1277 113.9657 110.1683 107.3452 108.8478 109.4851 106.7791 108.8433 111.035 111.018 111.187 106.8185 107.8647 110.6916 110.9907 109.9577 108.656 107.9328 108.5279 110.9596 110.3651 109.8071 108.7615 108.7522 108.129 111.9893 109.0943 110.2933 107.5661 109.4256 108.3674 111.3766 111.3198 109.952 108.3492 107.8053 107.9048 114.0803 108.1432 108.7486 109.0986 108.9942 107.5819 112.6913 108.3515 109.5765 109.6964 109.1101 107.2679 113.2595 109.0312 109.5621 109.2144 109.229 106.3081 113.4238 109.294 109.0801 109.2301 109.3436 106.2168 113.3756 109.2724 109.2386 109.239 109.2635 106.2014 113.408 109.3114 109.2674 109.185 109.2188 106.1974 112.9882 109.1379 109.1337 109.5776 109.5487 106.2286 110.9108 111.6144 110.9233 107.8227 107.5836 107.8171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 50 50 50 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 7 7 7 4 4 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 6 6 6 10 10 10 2 2 2 12 12 12 13 13 13 2 2 2 9 9 9 13 13 13 2 2 2 9 9 9 12 12 12 2 2 2 3 3 3 7 7 7 24 24 24 25 25 25 8 8 8 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 47 17 17 17 48 48 48 49 49 49 18 18 18 51 51 51 52 52 52 19 19 19 53 53 53 54 54 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 4 4 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 26 27 9 12 13 9 12 13 4 22 23 4 22 23 3 8 3 8 6 10 11 2 8 2 22 23 2 22 23 2 22 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 26 27 1 26 27 1 26 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 24 25 14 24 25 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 19 48 49 19 48 49 19 48 49 20 51 52 20 51 52 20 51 52 21 53 54 21 53 54 21 53 54 55 56 57 55 56 57 55 56 -173.4304 63.8597 -56.131 151.4827 33.0206 -87.4022 -51.7589 -170.221 69.3562 174.6144 -65.5409 55.3844 13.162 133.0067 -106.068 -167.0033 16.6294 -7.9205 175.7122 9.9713 130.9573 -108.2092 -1.6709 174.783 -13.9059 -133.6313 105.1499 -133.1709 107.1038 -14.115 102.0673 -17.658 -138.8768 -58.4959 -179.2372 60.6684 57.7517 -62.9896 176.9161 -177.4319 61.8268 -58.2675 -177.1638 62.2007 -56.9079 68.7094 -51.926 -171.0347 -56.9499 -177.5854 63.306 -53.8526 68.7659 -173.7905 65.9768 -171.4048 -53.9612 -176.3165 -53.6981 63.7455 -61.5785 179.4601 60.544 176.2989 57.3375 -61.5786 59.4804 -59.481 -178.3971 -60.5558 178.4023 58.8792 63.2567 -57.7851 -177.3082 179.2232 58.1814 -61.3417 -176.5751 -53.8985 62.0084 7.257 129.9336 -114.1595 72.2938 -166.1336 -49.5879 -51.1021 70.4705 -172.9838 -167.484 -45.9114 70.6343 176.5689 -61.858 54.8791 55.5256 177.0987 -66.1642 -61.6848 59.8884 176.6255 179.2331 57.417 -58.5468 58.4259 -63.3902 -179.354 -58.8134 179.3706 63.4068 179.4749 57.3364 -58.3968 -58.8117 179.0498 63.3166 57.0693 -65.0692 179.1976 179.5466 -58.3523 57.4386 -58.2794 63.8218 179.6127 57.565 179.6661 -64.543 179.5023 57.42 -58.404 57.3826 -64.6997 179.4763 -58.4035 179.5141 63.6902 179.8268 57.6521 -58.0387 -58.0205 179.8048 64.114 57.706 -64.4686 179.8406 59.5336 179.7867 -59.9588 -178.5385 -58.2854 61.9691 -62.3681 57.885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,10,11,12,13,20,19,18,17,16,15,14,8,6,9,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:16.3,19.2/rA:57ONN2CCCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2s4;s2s3;s7;s1s5;s4;s4;s5;s5;s8;s14;s15;s16;s17;s18;s19;s20;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5143408 0.1011275 0.0955981 -9.93539 -9.91171 -9.90803 -9.88659 -9.88582 -9.88411 -9.87521 -9.87150 -9.86911 -9.86905 -9.86872 -9.86782 -9.86690 -9.86386 -9.86240 -9.85973 -0.94961 -0.90419 -0.80256 -0.73221 -0.72082 -0.71379 -0.70086 -0.67779 -0.64832 -0.63671 -0.62701 -0.60672 -0.60415 -0.59554 -0.55750 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 2.1172 3.4209 1.5047 4.2952 -128.8979 -126.3937 -132.1479 10.5302 1.5457 -5.4597 0.2486 2.7528 -3.0014 10.5302 1.5457 -5.4597 111.6372 13.2379 -14.6137 45.2555 46.6643 -25.9721 39.4816 9.7573 -7.5662 -19.1002 -13098.0009 -1947.8114 -1168.5202 243.6268 0.8304 64.4761 -8.9026 -2.2283 -9.3036 -2313.9546 -2315.7223 -509.5074 -82.4713 -16.7026 38.9705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,10,11,12,13,20,19,18,17,16,15,14,8,6,9,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:16.3,19.2/rA:57ONN2CCCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2s4;s2s3;s7;s1s5;s4;s4;s5;s5;s8;s14;s15;s16;s17;s18;s19;s20;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5163380 0.0906613 0.0847913 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= 268 268 268 268 268 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 19701 NPrTT= 96690 LenC2= 15715 LenP2D= 47427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.25D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 266 266 266 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -890.349922930672 -890.497476385624 -0.147553454952 -890.862986028297 -0.365509642672 -890.002334842457 0.860651185840 -890.861655640817 -0.859320798361 -890.969696965535 -0.108041324718 -890.969918486133 -0.000221520598 -890.970265130130 -0.000346643998 -890.970277465931 -0.000012335800 -890.970424713359 -0.000147247428 -890.970425309746 -0.000000596387 -890.970425121554 0.000000188191 -890.970425373916 -0.000000252362 -890.970425394314 -0.000000020397 -890.970425394393 -0.000000000080 -890.970425394452 -0.000000000059 -890.970425394442 0.000000000010 -890.970425394 17 8.876964019772e+02 -5.665354830384e+03 2.090008051913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738292. IVT= 261184 IEndB= 261184 NGot= 4160749568 MDV= 3364343729 LenX= 3364343729 LenY= 3364263764 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.32954836e-01 1.34587246e+00 5.91995479e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013703968 -0.030344593 -0.000456907 0.009041872 -0.007203717 -0.001071601 -0.000439046 -0.008163332 -0.000594407 -0.008361953 -0.017825345 -0.004599117 0.002210710 0.004663798 -0.005020925 -0.002798257 -0.016079261 -0.003330058 -0.010685240 0.014066740 -0.010471750 -0.005677794 -0.007042407 -0.015721009 0.004143083 0.025214225 0.009944418 -0.002991198 -0.003977215 0.001785285 0.003436591 -0.003046965 -0.003076800 0.011619057 0.006858944 0.007213273 0.003484956 0.018996777 0.016665941 -0.004408817 -0.003168264 -0.001143692 -0.003815113 0.000111585 -0.008558303 -0.000355312 0.000548088 0.008608734 -0.007250905 0.000101290 -0.000047350 -0.000825312 0.000296892 -0.002976259 0.006523990 0.000280144 -0.003577128 0.003592879 -0.000299951 0.002840272 -0.006155473 -0.000672272 -0.000447896 0.005212831 -0.000865118 0.002038334 -0.001894514 -0.001906267 0.010026882 0.004008641 0.008157322 0.008456002 0.005781013 0.003582798 -0.006236981 -0.016462634 0.001934616 -0.001667437 -0.001299832 0.011153782 0.011285434 -0.003265946 0.004641103 0.003150518 0.003760018 -0.005031565 0.005281905 -0.001968975 -0.002499761 -0.004593075 0.003905545 -0.005138668 0.005030786 0.003864542 0.004666708 -0.002175564 -0.004420832 -0.002086831 -0.003014233 -0.004185801 -0.002529369 0.002095025 0.001074194 0.006310957 0.000640930 0.001471183 -0.002014854 -0.004245614 -0.004563254 0.002374628 -0.007647637 0.002344971 0.003439361 0.006279346 -0.001891293 -0.004968509 -0.000173196 -0.002605653 0.007182384 -0.003933412 0.001061187 -0.005662724 -0.000684828 0.004425046 -0.005864386 0.001383513 -0.000773363 0.007833280 0.005468620 0.000856595 -0.005714313 -0.005247101 -0.003131465 0.006012906 -0.005427372 0.001381089 0.006355433 0.006023189 0.003228678 -0.006051034 0.004816768 -0.002075917 0.006247501 -0.005661549 -0.001012392 -0.006193638 -0.005879492 0.010212854 0.003772218 -0.011230592 0.000296265 0.006141039 0.006123101 0.000802896 -0.006352421 0.005771071 -0.000143879 -0.005499152 -0.006172641 -0.000634344 0.005922117 -0.005827407 0.000097448 0.005273087 0.005246591 -0.008277205 -0.000518164 0.000022372 0.000829618 -0.005419623 0.004713022 0.030344593 0.006718895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.995556985003 -890.996395027223 -0.000838042220 -890.996399176184 -0.000004148961 -890.996400723191 -0.000001547007 -890.996545141617 -0.000144418426 -890.996542849643 0.000002291975 -890.996546086991 -0.000003237348 -890.996546121278 -0.000000034287 -890.996546158759 -0.000000037481 -890.996546159318 -0.000000000559 -890.996546159430 -0.000000000111 -890.996546159436 -0.000000000006 -890.996546159 12 8.861991974769e+02 -5.559063759148e+03 2.037890901755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738292. IVT= 261184 IEndB= 261184 NGot= 4160749568 MDV= 3364343729 LenX= 3364343729 LenY= 3364263764 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.764714 -14.002093 -13.945426 -9.955663 -9.949054 -9.943702 -9.920621 -9.915085 -9.893096 -9.891915 -9.886131 -9.879840 -9.876053 -9.874687 -9.873798 -9.872918 -9.872631 -9.870701 -9.869421 -9.866745 -9.865730 -0.932158 -0.881354 -0.788243 -0.722068 -0.713006 -0.710072 -0.693031 -0.671549 -0.641765 -0.627514 -0.620809 -0.603819 -0.602662 -0.590256 -0.552837 -0.528714 -0.508751 -0.499590 -0.497122 -0.492680 -0.465491 -0.460051 -0.434085 -0.415210 -0.412536 -0.408376 -0.395106 -0.393379 -0.385328 -0.375265 -0.372108 -0.368099 -0.367480 -0.358462 -0.349674 -0.347273 -0.344032 -0.339721 -0.337703 -0.334889 -0.322482 -0.317645 -0.314623 -0.310608 -0.307616 -0.299908 -0.293720 -0.289167 -0.286147 -0.284936 -0.283144 -0.274097 -0.271957 -0.269379 -0.264480 -0.261734 -0.258299 -0.250702 -0.241807 -0.223233 -0.186692 -0.153773 0.006434 0.030690 0.065040 0.080774 0.088790 0.094289 0.098010 0.101398 0.104426 0.105242 0.111885 0.117913 0.120060 0.124471 0.126693 0.133248 0.134498 0.135796 0.137689 0.145348 0.149122 0.151550 0.155180 0.158574 0.159507 0.164395 0.167469 0.172036 0.175781 0.176445 0.180096 0.185003 0.185702 0.189204 0.191580 0.193060 0.195430 0.201801 0.202850 0.205447 0.208696 0.209448 0.214515 0.220983 0.221767 0.228229 0.229249 0.232424 0.238217 0.240154 0.243715 0.246647 0.252067 0.258763 0.264352 0.266736 0.273323 0.277588 0.284233 0.286210 0.292578 0.300632 0.307223 0.310840 0.315660 0.318491 0.323151 0.325900 0.329577 0.333826 0.335521 0.349557 0.352691 0.357382 0.369551 0.375154 0.379522 0.382053 0.385040 0.394220 0.399213 0.404268 0.408228 0.416519 0.420748 0.425256 0.435218 0.440251 0.451255 0.456522 0.460952 0.469095 0.477270 0.490155 0.501266 0.505087 0.513374 0.515186 0.520603 0.524557 0.540168 0.545691 0.555701 0.564233 0.582389 0.584816 0.595739 0.612604 0.638686 0.658641 0.668952 0.721398 0.735883 0.759681 0.772591 0.790627 0.801905 0.841809 0.846941 0.854144 0.858680 0.873805 0.890344 0.901255 0.909836 0.927007 0.948975 0.961957 0.965779 0.976749 0.982734 0.988314 0.993939 1.000868 1.007800 1.026225 1.028360 1.036202 1.050228 1.056356 1.063750 1.075445 1.079498 1.089136 1.092507 1.107961 1.108710 1.110805 1.116545 1.132287 1.146591 1.151061 1.157519 1.165208 1.168920 1.176956 1.183990 1.186497 1.192992 1.201383 1.211402 1.222247 1.247782 1.263365 1.275281 1.290627 1.297255 1.320517 1.323644 1.334142 1.375748 1.407505 1.426510 1.501585 1.509358 1.574224 1.668246 1.709666 22.462656 22.501229 22.520284 22.544821 22.574856 22.606015 22.614324 22.628028 22.634978 22.647949 22.654831 22.657723 22.663842 22.681214 22.695764 22.699426 22.710087 22.720276 31.558635 31.645297 41.488631 29.118909 22.046382 22.046116 15.961638 15.958555 15.956247 15.959650 15.957106 15.956110 15.956002 15.955604 15.958944 15.958381 15.958161 15.957685 15.958114 15.957751 15.958099 15.956041 15.956031 15.957793 2.524204 1.747291 1.763695 1.357312 1.355899 1.643042 1.413747 1.429274 1.397730 1.343987 1.499658 1.443462 1.392015 1.479626 1.487526 1.553228 1.394339 1.194706 1.338173 1.330877 1.612075 1.352731 1.184201 0.870680 1.044563 1.079979 1.036731 0.966080 1.083195 1.087041 1.087200 1.078079 1.016446 1.121427 1.060495 1.128911 1.216548 1.121893 1.212410 1.033113 1.113147 1.216690 1.144034 1.480920 1.238955 1.295120 1.375234 1.207231 1.268605 1.301604 1.439355 1.565512 1.305163 1.168297 1.191952 1.050210 1.069590 1.387503 1.487812 2.173478 1.863486 1.822792 1.751076 1.494068 1.211739 1.260440 1.231172 1.065830 1.003755 1.188269 1.200269 1.151183 1.139155 1.201691 1.361678 1.366070 1.127000 1.135777 1.044657 1.195416 1.114855 1.181899 1.146711 1.237714 1.350146 1.040211 1.118537 1.282494 1.085990 1.041254 1.162825 1.079832 1.340757 1.336592 0.849291 1.250039 1.247215 1.146496 1.090615 1.263304 1.258400 1.175101 1.255201 1.358685 1.259503 1.154401 1.365429 1.352800 1.453955 1.398378 1.419855 1.307335 1.452669 1.541577 1.683048 1.525392 1.460050 1.453110 1.467639 1.384021 1.517973 1.311803 1.860029 1.580619 1.402136 1.407387 1.445954 1.055435 1.215362 1.492877 1.516759 1.544452 1.602653 1.413724 1.374089 1.560207 2.160791 1.944481 1.946844 1.847449 1.984392 1.861668 1.985764 1.889960 1.957741 1.964113 2.090259 2.076232 2.243947 2.288612 1.787875 2.166866 2.350911 2.210217 2.216298 2.185284 2.321765 2.230958 2.523130 2.545899 2.318707 2.245770 2.284987 2.152931 1.511229 1.528582 2.431060 1.688031 1.989831 2.001695 2.185620 2.153321 1.989164 2.192662 2.149415 2.179256 2.245689 2.384804 2.522640 2.405128 2.804341 3.072657 2.735637 2.766184 3.128599 3.028222 2.824182 2.942115 3.027731 2.852586 3.077663 3.047612 2.997312 3.029736 2.512258 2.925673 3.096223 2.836240 2.977983 2.949005 2.791521 2.790763 2.609026 2.679515 2.669911 2.624432 2.630778 2.645169 2.699395 2.707249 2.675045 2.588242 2.684349 2.654857 2.664330 2.659975 2.625581 2.644177 2.666822 2.612979 2.574105 2.686726 2.612836 2.695892 2.811174 2.945080 2.734902 2.716132 2.804841 2.853677 2.859761 3.016335 2.864456 2.957758 2.949577 3.605742 3.333514 2.943983 4.236300 4.640658 57.414060 57.410930 57.412963 57.411748 57.415154 57.409322 57.404291 57.395248 57.402481 57.381812 57.399794 57.397653 57.394528 57.384498 57.381336 57.377521 57.374193 57.378668 80.069146 80.069828 105.850922 8.861991974769D+02 PT11282.300S 2017-05-18T04:50:27.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13228 0.85954 0.94118 0.90469 1.13901 1.15474 1.17310 0.34614 0.41780 0.36363 1.15906 0.83105 0.81451 0.69176 1.12117 0.95521 1.05803 0.28319 0.07564 0.19984 1.15983 0.83017 0.87862 0.83246 1.00041 0.91346 0.98910 0.28506 -0.01690 0.27077 1.17439 0.81386 0.73469 0.50160 0.85340 0.87091 0.83432 0.02358 -0.02100 0.01160 1.17434 0.81402 0.74131 0.42086 0.88025 0.82213 0.87623 -0.01991 -0.02540 -0.03725 1.17425 0.81409 0.73126 0.64841 0.95319 0.79829 0.91592 0.20390 0.05597 0.16037 1.17440 0.81403 0.77897 0.26251 0.81050 0.93216 0.82497 0.09982 -0.03822 0.11044 1.17417 0.81406 0.72472 0.64102 0.90229 0.90076 0.91709 0.10833 0.16690 0.15607 1.17434 0.81409 0.74345 0.64352 0.84498 0.86507 0.91032 0.12166 0.15560 0.15563 1.17425 0.81419 0.72972 0.68255 0.89879 0.90948 0.91125 0.19010 0.21440 0.22836 1.17424 0.81419 0.72941 0.68356 0.90505 0.90509 0.90986 0.21484 0.20660 0.21093 1.17420 0.81419 0.72508 0.71965 0.90713 0.93142 0.89346 0.18999 0.22350 0.19872 1.17421 0.81420 0.72507 0.71335 0.89825 0.91670 0.91730 0.16916 0.22665 0.21362 1.17425 0.81414 0.72310 0.63885 0.85001 0.93404 0.89096 0.05759 0.18270 0.16109 1.17425 0.81417 0.72443 0.61096 0.87016 0.92556 0.88205 0.05557 0.18570 0.13916 1.17426 0.81418 0.72500 0.60716 0.87225 0.92043 0.88188 0.05822 0.21031 0.13085 1.17427 0.81418 0.72504 0.60269 0.86963 0.91938 0.88395 0.05835 0.20499 0.14264 1.17427 0.81419 0.72526 0.60112 0.86974 0.91974 0.88299 0.05378 0.20179 0.13826 1.17427 0.81421 0.72643 0.59572 0.86777 0.92018 0.88381 0.04177 0.19890 0.13885 1.17426 0.81426 0.72652 0.58741 0.86561 0.92377 0.88535 0.06483 0.20613 0.11980 1.17422 0.81433 0.72690 0.66844 0.90534 0.92232 0.89416 0.19280 0.23295 0.17081 0.52126 0.24607 0.52357 0.25481 0.52736 0.25674 0.51532 0.25747 0.52968 0.22576 0.52352 0.28245 0.51538 0.26864 0.51571 0.28534 0.51318 0.25303 0.51551 0.28891 0.51426 0.24771 0.51327 0.25364 0.51542 0.25732 0.51480 0.25875 0.51161 0.23031 0.51890 0.26083 0.51437 0.26176 0.51161 0.24307 0.52032 0.28799 0.51457 0.25153 0.51762 0.24453 0.52066 0.30468 0.51854 0.27278 0.51983 0.29161 0.51959 0.29267 0.51927 0.27921 0.51927 0.29377 0.51929 0.28447 0.49935 0.15022 0.51903 0.29300 0.51905 0.28824 0.51942 0.27930 0.51954 0.28105 0.51575 0.27324 0.51640 0.26701 0.51564 0.27213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.432106 -0.189446 -0.142964 0.202669 0.353429 -0.455654 0.230435 -0.505416 -0.428655 -0.753097 -0.753780 -0.777344 -0.768523 -0.426743 -0.382009 -0.394537 -0.395099 -0.381141 -0.361903 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0.84694 0.85414 0.85868 0.87381 0.89034 0.90126 0.90984 0.92701 0.94898 0.96196 0.96578 0.97675 0.98273 0.98831 0.99394 1.00087 1.00780 1.02623 1.02836 1.03620 1.05023 1.05636 1.06375 1.07544 1.07950 1.08914 1.09251 1.10796 1.10871 1.11081 1.11655 1.13229 1.14659 1.15106 1.15752 1.16521 1.16892 1.17696 1.18399 1.18650 1.19299 1.20138 1.21140 1.22225 1.24778 1.26336 1.27528 1.29063 1.29725 1.32052 1.32364 1.33414 1.37575 1.40751 1.42651 1.50158 1.50936 1.57422 1.66825 1.70967 22.46266 22.50123 22.52028 22.54482 22.57486 22.60602 22.61432 22.62803 22.63498 22.64795 22.65483 22.65772 22.66384 22.68121 22.69576 22.69943 22.71009 22.72028 31.55864 31.64530 41.48863 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 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 -18.76471 -14.00209 -13.94543 -9.95566 -9.94905 -9.94370 -9.92062 -9.91509 -9.89310 -9.89191 -9.88613 -9.87984 -9.87605 -9.87469 -9.87380 -9.87292 -9.87263 -9.87070 -9.86942 -9.86674 -9.86573 -0.93216 -0.88135 -0.78824 -0.72207 -0.71301 -0.71007 -0.69303 -0.67155 -0.64176 -0.62751 -0.62081 -0.60382 -0.60266 -0.59026 -0.55284 -0.52871 -0.50875 -0.49959 -0.49712 -0.49268 -0.46549 -0.46005 -0.43409 -0.41521 -0.41254 -0.40838 -0.39511 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13236 0.85948 0.94475 0.92296 1.28773 1.12264 1.02285 0.47755 0.41141 0.26275 1.15921 0.83101 0.81244 0.75906 1.02148 0.92719 1.11627 0.19228 0.10199 0.29433 1.15985 0.83018 0.87923 0.83139 1.03858 0.90189 0.95147 0.28989 -0.01003 0.28452 1.17444 0.81390 0.73456 0.50985 0.82144 0.85795 0.85429 0.03239 -0.01486 0.00779 1.17445 0.81404 0.73762 0.46007 0.85372 0.80848 0.86702 0.00919 0.00796 -0.02395 1.17434 0.81411 0.73034 0.67217 0.93672 0.78315 0.90727 0.17565 0.07210 0.18962 1.17451 0.81408 0.78143 0.28995 0.80247 0.91753 0.80133 0.06995 -0.02574 0.15125 1.17425 0.81411 0.72270 0.66544 0.89927 0.88060 0.90251 0.09079 0.16682 0.14922 1.17442 0.81411 0.74038 0.65712 0.91951 0.88042 0.77977 0.18724 0.15624 0.06906 1.17427 0.81424 0.72780 0.69488 0.90503 0.90415 0.89486 0.20601 0.21271 0.20473 1.17428 0.81423 0.72789 0.69338 0.91257 0.89756 0.89077 0.23394 0.20020 0.18826 1.17424 0.81424 0.72408 0.71723 0.86319 0.92038 0.92831 0.14470 0.20304 0.24740 1.17426 0.81425 0.72381 0.70820 0.90957 0.90775 0.88716 0.19437 0.21029 0.18021 1.17429 0.81416 0.72236 0.65114 0.84333 0.92934 0.88200 0.05420 0.15261 0.16362 1.17429 0.81421 0.72354 0.61863 0.85728 0.92297 0.87665 0.05325 0.21092 0.14662 1.17431 0.81421 0.72352 0.62097 0.86287 0.91233 0.87599 0.05480 0.19887 0.14168 1.17431 0.81421 0.72359 0.61842 0.86021 0.91287 0.87729 0.05338 0.20624 0.14444 1.17431 0.81422 0.72403 0.61674 0.86170 0.91245 0.87639 0.05369 0.19973 0.13973 1.17432 0.81423 0.72496 0.61106 0.85970 0.91238 0.87656 0.04249 0.19756 0.13980 1.17431 0.81428 0.72456 0.60667 0.85532 0.91498 0.87785 0.05972 0.19667 0.13267 1.17427 0.81436 0.72506 0.68369 0.89222 0.91477 0.89086 0.18481 0.23323 0.18403 0.51777 0.24947 0.51601 0.27153 0.51369 0.29584 0.51009 0.25016 0.52015 0.25727 0.51499 0.29749 0.51104 0.27087 0.51070 0.29277 0.50950 0.26142 0.51054 0.29499 0.51066 0.25442 0.50960 0.25964 0.51411 0.25395 0.51130 0.28265 0.50732 0.23141 0.51178 0.26857 0.50968 0.28101 0.51021 0.26197 0.51444 0.30848 0.51020 0.26649 0.51123 0.24137 0.51455 0.31667 0.51352 0.28812 0.51421 0.30530 0.51403 0.29948 0.51366 0.29030 0.51380 0.29959 0.51367 0.29558 0.49025 0.16392 0.51366 0.30056 0.51358 0.29813 0.51419 0.29062 0.51426 0.29194 0.51105 0.28014 0.51151 0.27470 0.51101 0.27917 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444478 -0.215278 -0.156980 0.208250 0.291414 -0.455472 0.223250 -0.465707 -0.378276 -0.738681 -0.733075 -0.736811 -0.709884 -0.387054 -0.398359 -0.379553 -0.384963 -0.372999 -0.353058 -0.357032 -0.697290 0.232758 0.212463 0.190464 0.239753 0.222585 0.187525 0.218084 0.196532 0.229076 0.194464 0.234919 0.230758 0.231937 0.206054 0.261267 0.219650 0.209306 0.227824 0.177075 0.223309 0.247402 0.168787 0.198362 0.180491 0.186486 0.196040 0.186616 0.190745 0.345830 0.185773 0.188290 0.195186 0.193802 0.208818 0.213785 0.209820 0.00000 1.09829528e+00 1.24232089e+00 4.64350806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7916 3.1577 1.1803 4.3769 -127.4602 -124.0711 -131.5345 9.6526 3.3505 -4.6426 0.2284 3.6175 -3.8459 9.6526 3.3505 -4.6426 129.1444 14.0442 -28.7617 57.6071 41.0746 -8.5348 39.2888 8.6523 -15.5036 -18.9025 -15041.5426 -2006.1452 -1060.2250 123.8540 -207.3347 23.2433 54.6775 -318.2456 55.5655 -2597.6764 -2602.7855 -495.1441 -45.7356 -129.7095 27.2035 0 -890.9965462 4.233E-9 2.756E-5 0.1697995,2.6895324,-2.859332,7.1764633,2.4909921,-3.4516363 C01 [X(C18H36N2O1)] 1.0982953 1.2423209 0.4643508 @ -0.000042637 0.000087579 0.000038990 -0.000020675 0.000090242 0.000060622 0.000002718 -0.000018789 0.000002693 0.000004412 -0.000003424 -0.000013175 -0.000049486 -0.000151106 -0.000147499 0.000021756 0.000017535 -0.000054913 0.000090368 0.000037422 0.000034048 0.000027410 -0.000022353 0.000013990 0.000046651 -0.000035774 -0.000068088 -0.000002903 -0.000018149 0.000019032 0.000005053 0.000026702 -0.000000291 0.000012941 0.000008747 -0.000014505 -0.000028618 0.000095362 0.000077908 -0.000033524 0.000009803 -0.000036525 -0.000013484 0.000012867 -0.000000461 0.000007797 0.000004084 0.000011343 0.000015506 -0.000001064 0.000001498 -0.000011204 0.000001369 -0.000003450 0.000004971 -0.000007180 0.000008396 -0.000013031 -0.000000491 0.000014843 0.000004173 -0.000008969 0.000007089 0.000003522 0.000004507 0.000006957 -0.000008854 -0.000000907 0.000014359 -0.000004510 0.000017043 0.000026995 -0.000019266 0.000018336 -0.000007714 0.000019968 -0.000012852 0.000023630 -0.000006456 -0.000009288 0.000035624 0.000009298 -0.000003933 -0.000013798 0.000004738 0.000003796 -0.000022492 0.000005396 0.000001196 -0.000013274 -0.000004851 -0.000002076 -0.000012837 -0.000003512 0.000002061 -0.000010340 0.000004884 0.000000603 -0.000010162 0.000004520 0.000000939 0.000000166 -0.000000281 0.000000021 -0.000013311 0.000000121 -0.000025049 -0.000006413 -0.000008813 -0.000003245 -0.000029745 -0.000007193 -0.000030865 -0.000011166 -0.000002530 -0.000029756 -0.000020488 -0.000002886 -0.000004079 0.000010549 0.000004417 0.000005533 0.000013687 -0.000000061 0.000001185 -0.000005351 -0.000000062 -0.000001812 0.000005129 -0.000001820 0.000004949 0.000000888 -0.000005395 -0.000000001 0.000005145 -0.000000769 -0.000002341 0.000003964 -0.000002694 -0.000002486 0.000000899 -0.000003051 -0.000004177 0.000014229 0.000001145 0.000005372 0.000006267 -0.000014904 -0.000024746 0.000013674 0.000001569 -0.000005345 0.000006232 0.000002189 -0.000003135 -0.000000911 0.000000424 -0.000001007 0.000004863 -0.000000039 -0.000003392 0.000009401 0.000000505 -0.000009405 0.000010037 0.000003484 -0.000005502 0.000010999 0.000003574 -0.000004557 0.000002768 260.2053999999998 AuxInfo=1/0/N:21,10,11,12,13,20,19,18,17,16,15,14,8,6,9,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:16.3,19.2/rA:57ONN2CCCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2s4;s2s3;s7;s1s5;s4;s4;s5;s5;s8;s14;s15;s16;s17;s18;s19;s20;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000052891 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C18H36N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,10,11,12,13,20,19,18,17,16,15,14,8,6,9,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:16.3,19.2/rA:57ONN2CCCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2s4;s2s3;s7;s1s5;s4;s4;s5;s5;s8;s14;s15;s16;s17;s18;s19;s20;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-860.inp" -scrdir="/scratch/" chk=000052891-Freq.chk nprocshared=8 mem=31GB #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 000052891 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000293 0.000068 0.063224 0.022980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.637241e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.9770709273 282 648 282 83 83 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 57 57 57 1.00e+00 60 F C18H36N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,10,11,12,13,20,19,18,17,16,15,14,8,6,9,7,4,5,3,2,1/E:(2,3)(4,5)/CRV:16.3,19.2/rA:57ONN2CCCC3CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2s4;s2s3;s7;s1s5;s4;s4;s5;s5;s8;s14;s15;s16;s17;s18;s19;s20;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5163380 0.0906613 0.0847913 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= 19701 NPrTT= 96690 LenC2= 15715 LenP2D= 47427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.25D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 266 266 266 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -890.409332017213 -890.530206585840 -0.120874568627 -890.870858562816 -0.340651976976 -889.805732157010 1.065126405806 -890.862007467835 -1.056275310825 -890.995870071054 -0.133862603219 -890.995991996298 -0.000121925244 -890.996365999365 -0.000374003067 -890.996377315147 -0.000011315782 -890.996443137238 -0.000065822091 -890.996443527815 -0.000000390577 -890.996443544233 -0.000000016418 -890.996443612971 -0.000000068738 -890.996443642366 -0.000000029395 -890.996443643223 -0.000000000857 -890.996443643217 0.000000000006 -890.996443643270 -0.000000000053 -890.996443643 17 8.861993293129e+02 -5.559063602217e+03 2.037890758334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738772. IVT= 261664 IEndB= 261664 NGot= 4160749568 MDV= 3364343249 LenX= 3364343249 LenY= 3364263284 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= 39903 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 4160748712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807493645. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 2.13D+02 6.07D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 7.96D+01 2.83D+00. 171 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 7.08D-02 1.71D-02. 170 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.64D-05 2.15D-04. 65 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 8.31D-10 2.21D-06. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 3.69D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 751 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.845 9.887 210.410 -5.236 -1.079 184.154 337.283 19.947 353.875 -17.383 -9.492 309.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4185.600S 2017-05-18T04:59:27.000+02:00 -18.76472 -14.00209 -13.94543 -9.95567 -9.94906 -9.94371 -9.92062 -9.91508 -9.89310 -9.89192 -9.88612 -9.87984 -9.87605 -9.87468 -9.87380 -9.87292 -9.87263 -9.87070 -9.86943 -9.86675 -9.86573 -0.93216 -0.88136 -0.78825 -0.72207 -0.71300 -0.71007 -0.69303 -0.67155 -0.64176 -0.62751 -0.62081 -0.60382 -0.60266 -0.59025 -0.55284 -0.52872 -0.50875 -0.49959 -0.49712 -0.49268 -0.46549 -0.46005 -0.43409 -0.41521 -0.41253 -0.40838 -0.39510 -0.39338 -0.38533 -0.37526 -0.37211 -0.36810 -0.36748 -0.35847 -0.34967 -0.34727 -0.34403 -0.33972 -0.33770 -0.33489 -0.32248 -0.31764 -0.31462 -0.31061 -0.30762 -0.29991 -0.29372 -0.28917 -0.28615 -0.28493 -0.28314 -0.27410 -0.27196 -0.26938 -0.26448 -0.26174 -0.25830 -0.25070 -0.24180 -0.22324 -0.18669 -0.15378 0.00643 0.03068 0.06504 0.08077 0.08878 0.09428 0.09801 0.10139 0.10442 0.10524 0.11189 0.11791 0.12007 0.12446 0.12670 0.13324 0.13449 0.13580 0.13768 0.14534 0.14912 0.15155 0.15518 0.15857 0.15950 0.16438 0.16747 0.17204 0.17578 0.17644 0.18010 0.18500 0.18570 0.18921 0.19158 0.19305 0.19543 0.20180 0.20284 0.20545 0.20869 0.20945 0.21451 0.22098 0.22176 0.22823 0.22925 0.23242 0.23821 0.24015 0.24371 0.24664 0.25207 0.25876 0.26434 0.26674 0.27332 0.27758 0.28423 0.28621 0.29256 0.30063 0.30721 0.31082 0.31565 0.31849 0.32315 0.32589 0.32957 0.33383 0.33552 0.34956 0.35269 0.35737 0.36955 0.37513 0.37952 0.38204 0.38504 0.39422 0.39919 0.40427 0.40822 0.41650 0.42073 0.42523 0.43521 0.44024 0.45125 0.45649 0.46094 0.46911 0.47727 0.49012 0.50126 0.50509 0.51337 0.51519 0.52060 0.52455 0.54014 0.54568 0.55570 0.56423 0.58238 0.58477 0.59571 0.61260 0.63865 0.65862 0.66902 0.72139 0.73588 0.75972 0.77259 0.79062 0.80189 0.84181 0.84693 0.85414 0.85869 0.87380 0.89033 0.90126 0.90984 0.92701 0.94900 0.96194 0.96578 0.97676 0.98274 0.98832 0.99394 1.00087 1.00781 1.02623 1.02834 1.03620 1.05023 1.05636 1.06375 1.07544 1.07950 1.08913 1.09251 1.10795 1.10871 1.11079 1.11655 1.13229 1.14659 1.15106 1.15752 1.16522 1.16891 1.17696 1.18399 1.18650 1.19300 1.20139 1.21141 1.22225 1.24778 1.26337 1.27529 1.29063 1.29728 1.32052 1.32365 1.33414 1.37575 1.40749 1.42649 1.50157 1.50936 1.57423 1.66824 1.70963 22.46265 22.50123 22.52029 22.54482 22.57486 22.60602 22.61433 22.62803 22.63498 22.64795 22.65483 22.65772 22.66384 22.68122 22.69577 22.69943 22.71010 22.72028 31.55863 31.64529 41.48863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444415 -0.215473 -0.156818 0.208142 0.292082 -0.455150 0.222812 -0.465505 -0.378758 -0.738728 -0.732987 -0.736978 -0.709976 -0.387087 -0.398378 -0.379497 -0.384923 -0.372948 -0.353004 -0.357019 -0.697277 0.232694 0.212404 0.190442 0.239752 0.222670 0.187628 0.218122 0.196551 0.229117 0.194452 0.234889 0.230760 0.231906 0.206078 0.261258 0.219654 0.209300 0.227801 0.177060 0.223322 0.247429 0.168766 0.198340 0.180469 0.186463 0.196016 0.186593 0.190720 0.345834 0.185750 0.188264 0.195171 0.193798 0.208810 0.213783 0.209819 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 O N N C C C C C C C C C C C C C C C C C C -0.098580 -0.215473 -0.156818 0.208142 0.292082 -0.010051 0.222812 -0.035311 0.031540 -0.094939 -0.072886 -0.037737 -0.053221 0.013296 0.017816 -0.000688 -0.002443 0.004364 0.021010 0.031950 -0.064865 0.00000 -1.13390993e+00 -1.12580103e+00 6.42191822e-01 2.47845151e+02 9.88696238e+00 2.10410433e+02 -5.23623256e+00 -1.07857913e+00 1.84153512e+02 -43.7878 -11.5638 -7.2437 -3.9036 -0.0015 -0.0004 0.0007 9.1255 11.5838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.9108 -4.0945 11.0039 30.8226 41.9613 45.4789 63.7253 66.2056 77.1712 91.5708 103.1914 123.2960 137.6705 143.9695 165.6944 178.4237 188.8245 195.2244 204.6453 213.5318 219.6695 227.6681 239.0816 256.0464 279.7522 289.9191 299.6186 314.3210 327.9914 345.7519 367.7542 384.1098 402.5035 418.7846 437.9196 451.5702 484.1527 524.3012 533.0287 569.5500 594.4869 602.7449 694.2567 716.2334 723.4790 743.2065 780.9058 812.5083 825.3133 845.3248 881.0050 882.8505 885.6851 889.5052 917.3627 924.9278 929.4029 950.1558 960.2716 969.5286 979.3417 995.8461 1000.6339 1007.8516 1011.1526 1016.6780 1028.4925 1049.1485 1058.2074 1076.7088 1079.3713 1083.7181 1093.3273 1115.9301 1118.9066 1147.5692 1160.8988 1171.8362 1179.7400 1185.0657 1188.4657 1197.9785 1203.4186 1220.6273 1233.1403 1247.4915 1252.6553 1262.8330 1265.7164 1274.8937 1276.2790 1280.9336 1285.8353 1287.2167 1291.7364 1298.3442 1328.8724 1334.9165 1348.2424 1350.0637 1355.8985 1367.0247 1371.1029 1378.8621 1384.6162 1384.6348 1394.2087 1413.2517 1447.7913 1450.5787 1450.9046 1457.3536 1458.4969 1462.2697 1463.2045 1464.1757 1465.3070 1467.9035 1468.5732 1475.1308 1475.5081 1478.2572 1480.8588 1481.6224 1486.2525 1486.4711 1490.3238 1497.2085 1565.5849 2922.4598 2944.3317 2945.7268 2947.8162 2950.0765 2952.5034 2957.0344 2958.9155 2965.6799 2970.0197 2972.2813 2972.6828 2976.4779 2978.0546 2981.3677 2988.7504 2992.0532 3001.3591 3014.5022 3018.3718 3027.9605 3032.9892 3039.1800 3040.3380 3059.0644 3066.9275 3068.4955 3068.7929 3072.2090 3073.7919 3082.9141 3085.2665 3085.4568 3090.7031 3109.8638 3571.2248 1.5638 3.5854 3.7999 3.8194 3.4170 3.7480 3.1181 1.9867 3.0783 3.0988 3.1129 1.7477 2.3913 3.0486 3.0815 2.1310 1.6560 1.1152 2.1087 1.2634 1.5270 1.1082 1.9994 1.2869 1.2531 2.3467 2.5306 2.3384 2.2598 2.7087 3.4375 2.4921 2.5946 2.5894 2.7694 3.1174 2.8478 3.5682 2.6172 3.7462 2.8239 4.7918 2.6041 1.0632 1.1089 1.2258 1.3229 4.2423 2.1576 1.4872 2.1387 1.9864 1.9179 1.8709 1.5124 1.6449 1.4026 1.4305 1.6409 1.7169 2.1078 4.1527 2.8451 1.4674 1.4353 1.4792 2.9952 3.0787 2.6321 2.3638 2.1670 1.8446 2.2563 1.8519 2.4773 1.4623 1.8043 1.6670 2.1182 1.8527 2.0985 1.3300 1.9798 1.4415 1.3459 2.0193 1.5694 1.5955 1.2952 1.1676 1.5853 1.5915 1.2358 1.2834 1.1677 1.2839 1.4055 1.5102 1.5577 1.7268 1.6045 1.2225 1.2101 1.4467 1.2183 1.2474 1.8035 1.3504 1.1013 1.0829 1.0518 1.0720 1.0697 1.0691 1.0561 1.0526 1.0672 1.0796 1.0612 1.0741 1.0519 1.0568 1.0593 1.0887 1.0696 1.0852 1.0813 1.0727 7.3830 1.0693 1.0601 1.0627 1.0599 1.0607 1.0639 1.0600 1.0607 1.0588 1.0364 1.0615 1.0371 1.0360 1.0359 1.0955 1.0978 1.0365 1.1009 1.0984 1.1024 1.0957 1.0995 1.0981 1.0937 1.1008 1.1005 1.0993 1.0995 1.0991 1.0989 1.0995 1.0991 1.0990 1.0993 1.1010 1.0666 0.0015 0.0000 0.0003 0.0021 0.0035 0.0046 0.0075 0.0051 0.0108 0.0153 0.0195 0.0157 0.0267 0.0372 0.0498 0.0400 0.0348 0.0250 0.0520 0.0339 0.0434 0.0338 0.0673 0.0497 0.0578 0.1162 0.1338 0.1361 0.1432 0.1908 0.2739 0.2166 0.2477 0.2676 0.3129 0.3745 0.3933 0.5779 0.4381 0.7160 0.5880 1.0257 0.7395 0.3213 0.3420 0.3989 0.4753 1.6501 0.8659 0.6261 0.9781 0.9122 0.8864 0.8722 0.7499 0.8291 0.7139 0.7609 0.8915 0.9509 1.1911 2.4264 1.6784 0.8782 0.8646 0.9008 1.8667 1.9966 1.7366 1.6146 1.4875 1.2764 1.5891 1.3587 1.8273 1.1346 1.4326 1.3487 1.7369 1.5330 1.7463 1.1246 1.6893 1.2654 1.2058 1.8515 1.4509 1.4992 1.2225 1.1182 1.5214 1.5385 1.2039 1.2529 1.1479 1.2752 1.4623 1.5856 1.6683 1.8544 1.7380 1.3460 1.3403 1.6206 1.3762 1.4091 2.0655 1.5891 1.3601 1.3426 1.3046 1.3415 1.3407 1.3469 1.3322 1.3296 1.3501 1.3706 1.3484 1.3771 1.3494 1.3607 1.3687 1.4081 1.3920 1.4127 1.4150 1.4168 10.6619 5.3809 5.4144 5.4333 5.4264 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