Gaussian 09 GINC-KIMIK2034 CBGUSER 000133650 EM64L-G09RevD.01 8-Jul-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 254.22069999999985 0 1 AuxInfo=1/0/N:21,10,16,19,20,8,9,14,15,17,18,4,5,11,12,6,13,2,7,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,17.3/rA:52NCCCCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1;s4;s5;s8s9;s7;s7;s3;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22525.inp" -scrdir="/scratch/" chk=000133650.chk nprocshared=4 mem=7GB #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 000133650 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 6 7 41 3 4 5 22 6 13 23 8 24 25 9 26 27 28 29 11 12 30 10 31 32 10 33 34 35 36 14 37 38 15 39 40 17 18 16 42 43 16 44 45 46 47 19 48 20 49 21 50 21 51 52 1.46 1.4618 1.0195 1.5275 1.5346 1.5347 1.0998 1.5446 1.5239 1.1011 1.5269 1.0973 1.0943 1.5271 1.0935 1.0973 1.0955 1.0902 1.5326 1.5326 1.0987 1.5255 1.0959 1.0971 1.5255 1.0971 1.0959 1.0959 1.0969 1.5278 1.0979 1.0929 1.5277 1.0971 1.0982 1.3791 1.379 1.526 1.096 1.0971 1.5261 1.097 1.0958 1.0958 1.097 1.3948 1.083 1.3948 1.0857 1.3949 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 7 3 3 3 4 4 5 2 2 2 6 6 13 2 2 2 8 8 24 2 2 2 9 9 26 1 1 1 3 3 28 1 1 1 11 11 12 4 4 4 10 10 31 5 5 5 10 10 33 8 8 8 9 9 35 7 7 7 14 14 37 7 7 7 15 15 39 3 3 17 11 11 11 16 16 42 12 12 12 16 16 44 14 14 14 15 15 46 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 41 41 4 5 22 5 22 22 6 13 23 13 23 23 8 24 25 24 25 25 9 26 27 26 27 27 3 28 29 28 29 29 11 12 30 12 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 17 18 18 16 42 43 42 43 43 16 44 45 44 45 45 15 46 47 46 47 47 19 48 48 20 49 49 21 50 50 21 51 51 20 52 52 110.8174 109.8325 110.1016 110.6835 110.682 109.0443 110.8578 107.7345 107.7278 113.0467 110.9276 108.2949 110.302 106.3457 107.657 111.6658 110.2625 111.3104 109.4256 106.5352 107.4846 111.6654 111.6394 110.3808 106.059 109.1033 107.8187 112.1096 105.8421 115.3485 109.0001 108.2912 105.9007 109.8645 109.8683 109.1824 111.1481 108.9457 107.7811 111.6504 109.6676 109.4609 109.6228 109.4015 106.9203 111.6531 109.4623 109.6787 109.3914 109.6171 106.9208 111.5763 109.6793 109.416 109.6811 109.4141 106.9616 111.3631 110.4677 112.9056 109.1703 105.2226 107.484 111.3521 110.2404 110.1209 109.1707 109.0156 106.824 118.8362 118.8492 122.3146 111.6495 109.6926 109.4793 109.5698 109.3906 106.9427 111.6369 109.4198 109.6359 109.4485 109.6442 106.9398 111.659 109.6753 109.3886 109.6679 109.3854 106.9478 118.837 123.8966 117.225 118.8498 121.8908 119.255 120.0087 120.0358 119.9535 119.9979 120.0058 119.9962 119.992 120.006 120.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 7 7 7 41 41 41 6 6 6 41 41 41 4 4 4 5 5 5 22 22 22 3 3 3 5 5 5 22 22 22 3 3 3 4 4 4 22 22 22 2 2 2 13 13 13 23 23 23 2 2 6 6 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 12 12 12 30 30 30 1 1 1 11 11 11 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 3 3 18 18 3 3 17 17 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 48 48 13 13 49 49 17 17 50 50 18 18 51 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 28 29 3 28 29 11 12 30 11 12 30 6 13 23 6 13 23 6 13 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 1 28 29 1 28 29 1 28 29 17 18 17 18 17 18 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 16 42 43 16 42 43 16 42 43 16 44 45 16 44 45 16 44 45 19 48 19 48 20 49 20 49 15 46 47 15 46 47 15 46 47 14 46 47 14 46 47 14 46 47 21 50 21 50 21 51 21 51 20 52 20 52 19 52 19 52 -177.0258 64.2518 -52.4635 61.1037 -57.6186 -174.334 59.7693 -177.6529 -59.65 -178.5179 -55.9402 62.0627 53.854 178.3527 -63.7128 177.1744 -58.3269 59.6076 -64.4903 60.0083 177.9428 177.8349 55.956 -63.2389 54.6161 -67.2628 173.5422 -63.0268 175.0943 55.8994 -177.8243 63.6324 -56.2737 -54.6046 -173.1479 66.946 63.0423 -55.5009 -175.4071 -177.0246 -60.1835 54.5876 58.1365 174.9776 -70.2513 -58.321 58.5202 173.2913 -90.0293 89.9984 36.012 -143.9604 151.649 -28.3233 -54.7934 -176.5004 66.493 67.5666 -54.1404 -171.147 -176.5192 61.7738 -55.2328 54.7729 -66.5035 176.4821 176.5934 55.317 -61.6974 -67.5137 171.2098 54.1955 176.8809 55.3903 -64.9971 55.0634 -66.4272 173.1855 -63.5551 174.9543 54.567 -176.9057 61.7662 -55.8548 -55.0904 -176.4185 65.9605 64.2264 -57.1016 -174.7226 54.4711 176.2104 -66.7524 176.204 -62.0566 54.9806 -66.8498 54.8896 171.9268 -54.4613 -176.1997 66.7632 66.8562 -54.8822 -171.9193 -176.2061 62.0555 -54.9816 -54.7513 -176.4079 66.5332 67.4915 -54.1651 -171.2239 -177.4054 60.938 -56.1208 54.8028 -66.506 176.5061 176.7527 55.4439 -61.544 -66.8924 171.7987 54.8108 -179.9849 2.4211 -0.0136 -177.6075 179.9952 0.7691 0.0239 -179.2022 54.355 176.13 -66.8678 176.0824 -62.1425 54.8597 -66.9811 54.794 171.7962 -54.3811 -176.1604 66.8435 66.9111 -54.8682 -171.8643 -176.0795 62.1412 -54.8549 -0.0061 -179.4932 177.7481 -1.7391 -0.0146 -179.8669 179.2323 -0.62 0.0148 -179.9047 179.5024 -0.4172 -0.0044 179.9152 179.8479 -0.2325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88105 LenC2= 15636 LenP2D= 48638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.65D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00246 0.00304 0.00389 0.00545 0.00563 0.00583 0.00586 0.00670 0.00700 0.00988 0.01645 0.01677 0.01882 0.01885 0.01932 0.01977 0.02156 0.02158 0.02163 0.02171 0.02205 0.02240 0.02267 0.02302 0.03512 0.03678 0.03727 0.03750 0.03896 0.03961 0.04034 0.04190 0.04224 0.04421 0.04608 0.04817 0.04836 0.04877 0.04895 0.04922 0.04956 0.05147 0.05422 0.05474 0.05512 0.05567 0.05629 0.05677 0.05914 0.06021 0.06115 0.06656 0.06669 0.08020 0.08023 0.08087 0.08138 0.08148 0.08169 0.08192 0.08230 0.08252 0.08274 0.08448 0.08493 0.08768 0.08822 0.09408 0.11999 0.12044 0.12094 0.12137 0.12207 0.12820 0.14142 0.14259 0.15545 0.15834 0.15990 0.16002 0.16004 0.16052 0.16264 0.16769 0.17706 0.18132 0.20863 0.21136 0.21655 0.22010 0.22013 0.23185 0.24179 0.24722 0.25480 0.27762 0.28010 0.28114 0.28280 0.28325 0.28455 0.28652 0.29061 0.29415 0.29571 0.29643 0.29703 0.30202 0.31058 0.31293 0.33492 0.33603 0.33737 0.33799 0.33908 0.33941 0.33987 0.33996 0.34005 0.34009 0.34012 0.34016 0.34031 0.34035 0.34132 0.34135 0.34142 0.34144 0.34155 0.34171 0.34288 0.34488 0.34544 0.34814 0.35177 0.35255 0.35266 0.35281 0.35372 0.35641 0.36630 0.39768 0.42419 0.43354 0.44117 0.46423 0.46896 0.48804 0.49179 RFO step: Lambda=-1.13005145D-08. 1 2 0.00045928 0.00000019 0.00000007 0.00000005 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 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 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 2.78830 2.79524 1.94527 2.96751 2.93350 2.93510 2.10375 2.93664 2.89674 2.10433 2.92690 2.10054 2.09027 2.92213 2.08945 2.10116 2.11178 2.09654 2.92894 2.92261 2.12700 2.92067 2.09333 2.09816 2.92103 2.09777 2.09297 2.09291 2.09786 2.92411 2.09476 2.09250 2.92299 2.09803 2.09512 2.68224 2.67773 2.92374 2.09257 2.09812 2.92499 2.09746 2.09248 2.09297 2.09677 2.66596 2.07302 2.67311 2.07480 2.67495 2.07177 2.66974 2.07167 2.07105 2.02931 1.95264 1.95075 1.98030 1.93212 1.87458 1.91470 1.87834 1.87996 1.96039 1.93493 1.86764 1.94588 1.87136 1.87887 1.95640 1.90146 1.93108 1.90872 1.89978 1.86403 1.96272 1.91788 1.89393 1.92109 1.90236 1.86289 1.94826 1.94257 1.90920 1.89841 1.90372 1.85922 1.93918 1.90940 1.94187 1.92114 1.87101 1.88011 1.95339 1.91548 1.90161 1.92708 1.90149 1.86231 1.94266 1.90598 1.91803 1.90564 1.92722 1.86243 1.92948 1.92549 1.90684 1.92906 1.90616 1.86551 1.94839 1.87946 1.92349 1.92507 1.91657 1.86890 1.95144 1.91469 1.88704 1.92098 1.91948 1.86805 2.11026 2.11097 2.06174 1.94331 1.91749 1.90993 1.92506 1.90435 1.86182 1.94147 1.90927 1.91756 1.90498 1.92501 1.86384 1.93735 1.92552 1.90460 1.92345 1.90457 1.86679 2.11211 2.08801 2.08293 2.11515 2.08050 2.08753 2.09930 2.09156 2.09231 2.09532 2.09246 2.09540 2.08276 2.09984 2.10058 2.88894 0.76411 -1.28567 0.61855 -1.50627 2.72713 1.21487 -2.94363 -0.86840 -2.79703 -0.67235 1.40289 0.86570 3.05559 -1.18339 3.02721 -1.06609 0.97811 -1.20793 0.98196 3.02616 3.11627 1.00138 -1.04279 0.94530 -1.16959 3.06943 -1.09545 3.07285 1.02868 3.12785 0.98141 -1.04952 -0.95663 -3.10307 1.14919 1.08311 -1.06334 -3.09426 3.07985 -1.05320 0.96808 0.89595 3.04609 -1.21582 -1.15646 0.99368 3.01496 -1.16548 1.95326 1.03253 -2.13191 3.08040 -0.08405 -0.96752 -3.11346 1.13645 1.14317 -1.00276 -3.03604 -3.10949 1.02777 -1.00551 0.97972 -1.12553 3.12027 3.12436 1.01911 -1.01827 -1.12124 3.05669 1.01931 3.09122 0.97571 -1.05723 0.97341 -1.14210 3.10815 -1.06682 3.10085 1.06791 -3.11054 1.03638 -0.99506 -0.97503 -3.11130 1.14044 1.05952 -1.07675 -3.10819 0.96038 3.09947 -1.13778 3.09972 -1.04437 1.00156 -1.14367 0.99542 3.04135 -0.96194 -3.09894 1.13663 1.14351 -0.99350 -3.04111 -3.09720 1.04898 -0.99863 -0.97524 -3.11313 1.13142 1.11356 -1.02432 -3.06296 -3.11394 1.03136 -1.00728 0.97620 -1.12963 3.11282 3.10886 1.00303 -1.03771 -1.12039 3.05696 1.01623 3.12086 -0.03851 0.00149 3.12531 -3.12210 0.01574 -0.00274 3.13510 0.95874 3.09608 -1.14093 3.09226 -1.05358 0.99259 -1.15119 0.98615 3.03233 -0.95756 -3.09610 1.14213 1.15080 -0.98775 -3.03270 -3.08987 1.05477 -0.99018 -0.00039 3.13598 -3.12427 0.01211 0.00289 -3.13988 -3.13494 0.00547 0.00049 3.13981 -3.13588 0.00344 -0.00171 -3.14104 3.14106 0.00174 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00065 -0.00071 -0.00068 0.00002 -0.00004 -0.00001 0.00027 0.00032 0.00026 -0.00040 -0.00035 -0.00041 0.00042 0.00034 0.00038 0.00037 0.00030 0.00034 0.00044 0.00036 0.00040 -0.00008 -0.00010 -0.00006 -0.00010 -0.00012 -0.00008 -0.00012 -0.00014 -0.00010 0.00020 0.00019 0.00021 0.00011 0.00011 0.00013 0.00014 0.00014 0.00016 -0.00041 -0.00046 -0.00034 -0.00037 -0.00041 -0.00029 -0.00037 -0.00042 -0.00030 -0.00017 -0.00014 -0.00023 -0.00020 -0.00022 -0.00019 0.00004 0.00002 0.00005 0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00005 0.00008 0.00007 0.00001 0.00004 0.00003 0.00003 0.00006 0.00005 -0.00006 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00004 -0.00009 -0.00006 -0.00008 -0.00013 -0.00010 -0.00005 -0.00010 -0.00007 -0.00001 0.00001 0.00001 0.00002 0.00005 0.00004 0.00001 0.00004 0.00003 0.00007 0.00008 0.00009 0.00008 0.00010 0.00010 0.00005 0.00007 0.00007 0.00004 0.00007 0.00006 0.00002 0.00004 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00006 -0.00003 0.00003 0.00001 0.00006 0.00005 -0.00005 -0.00007 -0.00007 -0.00009 -0.00011 -0.00011 -0.00006 -0.00008 -0.00009 -0.00003 -0.00001 -0.00002 -0.00008 -0.00006 -0.00006 -0.00005 -0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00005 -0.00002 0.00005 -0.00002 0.00004 2.78847 2.79538 1.94534 2.96751 2.93352 2.93510 2.10377 2.93660 2.89670 2.10436 2.92688 2.10055 2.09028 2.92213 2.08944 2.10117 2.11174 2.09654 2.92892 2.92255 2.12703 2.92065 2.09333 2.09817 2.92101 2.09777 2.09297 2.09291 2.09786 2.92412 2.09476 2.09250 2.92302 2.09803 2.09511 2.68221 2.67774 2.92373 2.09258 2.09812 2.92499 2.09746 2.09247 2.09296 2.09678 2.66596 2.07302 2.67308 2.07481 2.67494 2.07177 2.66975 2.07167 2.07105 2.02912 1.95244 1.95055 1.98021 1.93221 1.87458 1.91466 1.87837 1.87997 1.96037 1.93494 1.86767 1.94582 1.87138 1.87888 1.95649 1.90138 1.93110 1.90874 1.89974 1.86403 1.96274 1.91789 1.89393 1.92108 1.90236 1.86287 1.94822 1.94249 1.90915 1.89851 1.90375 1.85926 1.93919 1.90941 1.94184 1.92117 1.87103 1.88007 1.95339 1.91542 1.90162 1.92712 1.90149 1.86231 1.94271 1.90599 1.91797 1.90563 1.92723 1.86242 1.92944 1.92551 1.90687 1.92904 1.90619 1.86551 1.94841 1.87949 1.92349 1.92502 1.91657 1.86890 1.95138 1.91471 1.88711 1.92096 1.91949 1.86803 2.11029 2.11093 2.06174 1.94330 1.91746 1.90993 1.92507 1.90437 1.86183 1.94148 1.90922 1.91756 1.90498 1.92501 1.86387 1.93736 1.92550 1.90460 1.92344 1.90458 1.86679 2.11211 2.08799 2.08295 2.11514 2.08050 2.08753 2.09930 2.09155 2.09233 2.09531 2.09246 2.09541 2.08276 2.09984 2.10058 2.88829 0.76341 -1.28635 0.61856 -1.50632 2.72711 1.21514 -2.94332 -0.86813 -2.79742 -0.67270 1.40248 0.86612 3.05593 -1.18301 3.02758 -1.06579 0.97845 -1.20749 0.98232 3.02657 3.11619 1.00129 -1.04284 0.94520 -1.16971 3.06935 -1.09557 3.07271 1.02858 3.12805 0.98160 -1.04931 -0.95651 -3.10296 1.14932 1.08325 -1.06320 -3.09411 3.07944 -1.05366 0.96774 0.89558 3.04567 -1.21611 -1.15683 0.99326 3.01466 -1.16565 1.95313 1.03230 -2.13211 3.08018 -0.08423 -0.96749 -3.11343 1.13650 1.14318 -1.00277 -3.03602 -3.10950 1.02774 -1.00552 0.97972 -1.12555 3.12029 3.12438 1.01911 -1.01824 -1.12125 3.05666 1.01932 3.09127 0.97579 -1.05716 0.97342 -1.14206 3.10818 -1.06679 3.10091 1.06796 -3.11060 1.03637 -0.99511 -0.97507 -3.11128 1.14043 1.05950 -1.07671 -3.10819 0.96034 3.09938 -1.13784 3.09964 -1.04450 1.00146 -1.14372 0.99532 3.04128 -0.96195 -3.09893 1.13664 1.14353 -0.99345 -3.04107 -3.09719 1.04902 -0.99860 -0.97517 -3.11305 1.13151 1.11365 -1.02423 -3.06286 -3.11389 1.03142 -1.00721 0.97624 -1.12957 3.11288 3.10888 1.00307 -1.03767 -1.12040 3.05698 1.01624 3.12084 -0.03850 0.00144 3.12529 -3.12207 0.01576 -0.00268 3.13515 0.95869 3.09601 -1.14100 3.09217 -1.05369 0.99248 -1.15126 0.98607 3.03224 -0.95758 -3.09611 1.14212 1.15072 -0.98780 -3.03277 -3.08991 1.05475 -0.99021 -0.00038 3.13600 -3.12428 0.01210 0.00287 -3.13990 -3.13494 0.00547 0.00052 3.13977 -3.13586 0.00339 -0.00173 -3.14099 3.14104 0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001927 0.000459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.981551e-08 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 6 7 41 3 4 5 22 6 13 23 8 24 25 9 26 27 28 29 11 12 30 10 31 32 10 33 34 35 36 14 37 38 15 39 40 17 18 16 42 43 16 44 45 46 47 19 48 20 49 21 50 21 51 52 1.4755 1.4792 1.0294 1.5703 1.5523 1.5532 1.1133 1.554 1.5329 1.1136 1.5488 1.1116 1.1061 1.5463 1.1057 1.1119 1.1175 1.1094 1.5499 1.5466 1.1256 1.5456 1.1077 1.1103 1.5457 1.1101 1.1076 1.1075 1.1101 1.5474 1.1085 1.1073 1.5468 1.1102 1.1087 1.4194 1.417 1.5472 1.1073 1.1103 1.5478 1.1099 1.1073 1.1076 1.1096 1.4108 1.097 1.4145 1.0979 1.4155 1.0963 1.4128 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 3 3 3 4 4 5 2 2 2 6 6 13 2 2 2 8 8 24 2 2 2 9 9 26 1 1 1 3 3 28 1 1 1 11 11 12 4 4 4 10 10 31 5 5 5 10 10 33 8 8 8 9 9 35 7 7 7 14 14 37 7 7 7 15 15 39 3 3 17 11 11 11 16 16 42 12 12 12 16 16 44 14 14 14 15 15 46 13 13 19 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 41 41 4 5 22 5 22 22 6 13 23 13 23 23 8 24 25 24 25 25 9 26 27 26 27 27 3 28 29 28 29 29 11 12 30 12 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 17 18 18 16 42 43 42 43 43 16 44 45 44 45 45 15 46 47 46 47 47 19 48 48 20 49 49 21 50 50 21 51 51 20 52 52 116.2707 111.8782 111.7698 113.463 110.7021 107.4058 109.704 107.621 107.7135 112.3221 110.8632 107.0081 111.4906 107.2208 107.6514 112.0934 108.9457 110.6425 109.3617 108.8494 106.8012 112.4554 109.8865 108.5143 110.0704 108.9972 106.7355 111.6269 111.3011 109.3891 108.7707 109.0754 106.5256 111.107 109.4003 111.2608 110.0735 107.2008 107.7221 111.9208 109.7492 108.9543 110.4135 108.9474 106.7024 111.3059 109.2048 109.895 109.1852 110.4214 106.7091 110.5513 110.3227 109.2541 110.5272 109.2148 106.8857 111.6348 107.6849 110.208 110.2983 109.8112 107.0803 111.8094 109.7035 108.1197 110.0643 109.978 107.0312 120.9088 120.9498 118.1289 111.3434 109.864 109.4308 110.2979 109.1111 106.6747 111.2378 109.3929 109.868 109.1475 110.2947 106.7901 111.0022 110.3239 109.1258 110.2056 109.1238 106.9592 121.0149 119.6341 119.3433 121.1889 119.204 119.6068 120.281 119.8376 119.8807 120.0528 119.8894 120.0578 119.3333 120.3122 120.3544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 7 7 7 41 41 41 6 6 6 41 41 41 4 4 4 5 5 5 22 22 22 3 3 3 5 5 5 22 22 22 3 3 3 4 4 4 22 22 22 2 2 2 13 13 13 23 23 23 2 2 6 6 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 12 12 12 30 30 30 1 1 1 11 11 11 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 3 3 18 18 3 3 17 17 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 48 48 13 13 49 49 17 17 50 50 18 18 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 28 29 3 28 29 11 12 30 11 12 30 6 13 23 6 13 23 6 13 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 1 28 29 1 28 29 1 28 29 17 18 17 18 17 18 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 16 42 43 16 42 43 16 42 43 16 44 45 16 44 45 16 44 45 19 48 19 48 20 49 20 49 15 46 47 15 46 47 15 46 47 14 46 47 14 46 47 14 46 47 21 50 21 50 21 51 21 51 20 52 20 52 19 52 19 165.5239 43.7804 -73.6635 35.4403 -86.3032 156.2529 69.6071 -168.6578 -49.7554 -160.2578 -38.5227 80.3797 49.6008 175.0722 -67.8034 173.4461 -61.0825 56.0418 -69.2094 56.262 173.3863 178.5489 57.3751 -59.7472 54.1615 -67.0124 175.8653 -62.7646 176.0615 58.9392 179.2128 56.2305 -60.1328 -54.8106 -177.793 65.8438 62.0574 -60.925 -177.2882 176.4622 -60.3439 55.4668 51.3341 174.528 -69.6613 -66.2602 56.9336 172.7443 -66.7769 111.9137 59.1598 -122.1497 176.494 -4.8155 -55.4351 -178.3879 65.114 65.4988 -57.454 -173.9521 -178.1605 58.8867 -57.6114 56.1336 -64.4882 178.7785 179.0127 58.3909 -58.3424 -64.2425 175.1357 58.4023 177.1141 55.9041 -60.5747 55.7725 -65.4375 178.0837 -61.1243 177.6657 61.1869 -178.2208 59.3803 -57.0129 -55.8654 -178.2643 65.3425 60.7059 -61.693 -178.0862 55.0256 177.5863 -65.1902 177.601 -59.8382 57.3852 -65.5275 57.0333 174.2567 -55.1152 -177.5564 65.1241 65.5181 -56.9232 -174.2426 -177.4566 60.1021 -57.2174 -55.877 -178.369 64.8256 63.8025 -58.6895 -175.4949 -178.4157 59.0923 -57.7131 55.932 -64.7233 178.3514 178.1245 57.4691 -59.4562 -64.1937 175.1509 58.2256 178.8121 -2.2062 0.0854 179.0672 -178.8831 0.9021 -0.157 179.6282 54.9316 177.3925 -65.3704 177.1733 -60.3658 56.8713 -65.9585 56.5024 173.7395 -54.8639 -177.3934 65.4393 65.9358 -56.5937 -173.761 -177.0364 60.4341 -56.7332 -0.0225 179.6784 -179.0072 0.6937 0.1656 -179.902 -179.6187 0.3137 0.0278 179.898 -179.673 0.1972 -0.0981 -179.9682 179.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:21,10,16,19,20,8,9,14,15,17,18,4,5,11,12,6,13,2,7,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,17.3/rA:52NCCCCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1;s4;s5;s8s9;s7;s7;s3;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117019 0.1709309 0.1335425 -9.88772 -9.88683 -9.88578 -9.88527 -9.88218 -9.88133 -9.87789 -9.87788 -9.87695 -9.87685 -9.87606 -9.87583 -9.87508 -9.87477 -9.87447 -9.87210 -0.82980 -0.77887 -0.75558 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0.01564 0.02688 -0.04741 -0.03742 0.02059 -0.00734 0.00032 0.00922 -0.02166 -0.01432 -0.02561 0.02798 -0.06147 -0.03195 -0.00624 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 -0.1280 -1.5688 -0.2789 1.5985 -129.3483 -128.6582 -124.6764 1.5561 -3.0397 1.4460 -1.7873 -1.0972 2.8846 1.5561 -3.0397 1.4460 -0.9593 54.6650 -7.6623 4.6511 9.7943 -8.8127 2.5100 11.3973 1.3612 -11.4111 -7896.7081 -2870.2889 -711.0734 22.9492 5.5663 69.3181 25.5689 2.4865 12.7699 -1826.4424 -1417.2950 -615.6687 -17.3850 -29.0834 3.7556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:21,10,16,19,20,8,9,14,15,17,18,4,5,11,12,6,13,2,7,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,17.3/rA:52NCCCCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1;s4;s5;s8s9;s7;s7;s3;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3815175 0.1613464 0.1252263 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= 264 264 264 264 264 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 17766 NPrTT= 88105 LenC2= 15434 LenP2D= 47749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -833.781771195734 -833.928807008958 -0.147035813224 -834.277353164368 -0.348546155410 -834.276974309354 0.000378855014 -834.285411370216 -0.008437060862 -834.285994605004 -0.000583234788 -834.286022556502 -0.000027951498 -834.286011804825 0.000010751677 -834.286011920993 -0.000000116168 -834.286012361524 -0.000000440531 -834.286012454150 -0.000000092626 -834.286012477544 -0.000000023394 -834.286012478292 -0.000000000748 -834.286012478366 -0.000000000074 -834.286012478328 0.000000000038 -834.286012478 15 8.311258261078e+02 -5.378900320205e+03 1.992439068430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679698. IVT= 243870 IEndB= 243870 NGot= 939524096 MDV= 250017471 LenX= 250017471 LenY= 249943046 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.03478164e-02 -6.17201814e-01 -1.09734565e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001225582 0.014570374 0.014073848 0.001623764 -0.003799696 -0.005109972 -0.016728068 0.007768821 -0.001076496 0.003923940 -0.005185311 0.007046992 0.007907044 -0.001118159 0.008153065 0.020971327 -0.007367230 -0.016857978 -0.002805853 0.013144927 0.000277416 0.003289650 -0.002841405 -0.002664968 0.003393920 -0.002786140 -0.002274060 0.005241996 -0.003087532 0.002801494 -0.009762048 -0.005194947 0.006094446 -0.002482017 0.000303330 0.001312865 -0.002292003 -0.046331938 -0.012350847 -0.004601505 0.001650683 0.000745190 -0.003067199 -0.000118667 -0.002590815 -0.004979566 -0.001512825 0.001826918 -0.005387539 0.016388613 0.020726453 0.005628041 0.018548239 -0.009785304 -0.004481251 0.003787826 0.010263757 0.006673311 0.009897041 -0.007682030 -0.000456287 0.014086504 0.002697937 -0.001632346 0.001726904 0.008154302 0.003997449 -0.000856084 -0.007303861 -0.000633479 0.000364741 -0.008313192 -0.008445951 -0.000816298 0.000174663 -0.005373188 0.007732503 -0.001248949 -0.001043160 -0.000084544 -0.008144912 0.006968946 -0.015927478 0.002200870 -0.006925354 0.005004596 0.005458745 -0.004052291 -0.017265179 0.000658769 -0.000168441 -0.008011012 -0.000724188 -0.000762135 0.000330626 0.007995774 -0.000310255 0.001127843 0.007921137 0.006693373 0.004018208 -0.001346299 0.006805226 -0.004079131 0.002254770 0.001102136 -0.001070631 -0.008191487 0.002382360 0.006989702 -0.002510120 0.009226697 -0.001869247 0.000893790 0.003129497 -0.000825008 -0.007858274 0.003644131 0.005762417 0.002116270 0.002854264 0.003035674 -0.009926164 -0.000451803 0.000021064 0.007592769 -0.000266563 -0.008085375 -0.000893485 -0.001047562 -0.008125274 -0.001780733 -0.005611979 0.002348669 -0.004579304 -0.007436256 -0.002121445 0.002279519 -0.000434677 0.007804115 0.001761497 -0.003715404 -0.008166107 -0.000374306 0.002022254 -0.004590532 -0.004884683 -0.003741465 0.002691152 0.005440707 0.003274777 0.005206421 -0.003789220 -0.000432875 0.006926206 0.001337681 0.046331938 0.007585086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.312010415060 -834.312045369773 -0.000034954713 -834.312045046137 0.000000323636 -834.312045564089 -0.000000517952 -834.312045578010 -0.000000013921 -834.312045582875 -0.000000004866 -834.312045583105 -0.000000000229 -834.312045583122 -0.000000000017 -834.312045583 8 8.296420795270e+02 -5.299194363491e+03 1.953435683608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679698. IVT= 243870 IEndB= 243870 NGot= 939524096 MDV= 250017471 LenX= 250017471 LenY= 249943046 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 -13.963902 -9.913122 -9.909223 -9.903420 -9.902060 -9.897715 -9.897103 -9.896347 -9.895318 -9.894348 -9.893031 -9.884504 -9.884330 -9.883935 -9.882491 -9.882483 -9.882015 -9.881820 -9.881782 -9.878625 -9.876326 -0.814037 -0.770131 -0.747750 -0.733062 -0.704239 -0.664413 -0.661244 -0.658763 -0.656403 -0.650903 -0.611975 -0.564583 -0.539663 -0.538931 -0.534398 -0.528010 -0.518516 -0.497943 -0.485572 -0.483075 -0.451559 -0.427488 -0.417700 -0.410473 -0.403449 -0.397609 -0.386723 -0.384898 -0.380522 -0.377657 -0.374636 -0.372042 -0.363991 -0.357978 -0.352741 -0.331748 -0.327368 -0.323480 -0.321859 -0.318901 -0.310169 -0.306544 -0.299604 -0.292756 -0.290786 -0.289421 -0.288135 -0.281837 -0.275277 -0.267619 -0.264240 -0.258925 -0.251034 -0.247347 -0.244321 -0.216045 -0.207212 -0.153340 -0.029564 -0.026074 0.073766 0.087004 0.094596 0.095894 0.098471 0.099553 0.102909 0.107773 0.110842 0.115337 0.116585 0.120992 0.124525 0.128686 0.131933 0.137673 0.144022 0.145436 0.147076 0.148351 0.155255 0.158452 0.163930 0.172889 0.175310 0.181604 0.188311 0.190086 0.191582 0.195332 0.198748 0.200160 0.202407 0.203386 0.206378 0.210561 0.211782 0.216102 0.219986 0.221253 0.224200 0.226804 0.230836 0.232834 0.237867 0.240847 0.252299 0.259109 0.261888 0.269138 0.277167 0.283795 0.291402 0.298433 0.303268 0.304997 0.307539 0.311725 0.317288 0.322967 0.326141 0.329278 0.343258 0.345132 0.351486 0.355937 0.357860 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.15934 0.83086 0.83051 0.82392 0.90846 1.20352 0.94624 0.06480 0.41329 0.08865 1.17429 0.81402 0.72377 0.55347 0.87026 0.86628 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0.22982 0.52236 0.25342 0.52218 0.25203 0.52133 0.25131 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269593 0.000851 -0.299041 -0.485431 -0.477987 -0.525339 0.007679 -0.433276 -0.433064 -0.388846 -0.441775 -0.477797 0.558179 -0.425862 -0.407871 -0.392658 -0.368440 -0.446129 -0.276474 -0.264291 -0.257123 0.232874 0.207104 0.206477 0.216544 0.240249 0.192992 0.227830 0.206508 0.184654 0.200060 0.198493 0.198665 0.200107 0.201702 0.192477 0.222404 0.202656 0.184200 0.222089 0.227167 0.200061 0.194860 0.194011 0.203493 0.199568 0.196514 0.225734 0.247419 0.224223 0.225791 0.227359 0.00000 -9.89772 -9.89710 -9.89635 -9.89532 -9.89435 -9.89303 -9.88450 -9.88433 -9.88394 -9.88249 -9.88248 -9.88202 -9.88182 -9.88178 -9.87863 -9.87633 -0.81404 -0.77013 -0.74775 -0.73306 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0.34326 0.34513 0.35149 0.35594 0.35786 0.36592 0.36706 0.36960 0.37810 0.38054 0.38788 0.38937 0.39399 0.40210 0.40909 0.41860 0.42039 0.42896 0.43043 0.43757 0.44463 0.45415 0.45819 0.46349 0.46762 0.47188 0.48111 0.48555 0.49236 0.50105 0.50708 0.51618 0.52012 0.52866 0.53877 0.54990 0.55390 0.55980 0.58546 0.61404 0.61705 0.63087 0.63960 0.64629 0.66606 0.68214 0.70400 0.70998 0.71382 0.73718 0.73753 0.76500 0.79400 0.80802 0.82608 0.84864 0.85779 0.86292 0.89141 0.90617 0.92798 0.94051 0.94263 0.95855 0.96459 0.97362 0.97520 0.98241 0.98504 0.99431 1.02272 1.03534 1.05300 1.05872 1.07444 1.09202 1.09436 1.10104 1.10404 1.11576 1.11817 1.13448 1.14376 1.14865 1.15795 1.16322 1.16560 1.17586 1.18688 1.19740 1.20576 1.21068 1.23175 1.24016 1.26307 1.26540 1.29683 1.30506 1.34478 1.35892 1.38060 1.41038 1.42879 1.47060 1.48748 1.52842 1.59090 1.66746 22.34778 22.47809 22.50312 22.55561 22.56839 22.59513 22.60903 22.61232 22.61551 22.64097 22.66465 22.67379 22.68096 22.68371 22.69289 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0.81403 0.75141 0.55175 0.77087 0.91881 0.92380 0.25857 0.08171 0.21403 1.17441 0.81412 0.75403 0.53436 0.75631 0.91764 0.93043 0.24839 -0.00153 0.12412 1.17442 0.81414 0.75450 0.52422 0.75727 0.92270 0.92331 0.24857 0.05993 0.05091 1.17442 0.81417 0.75381 0.53803 0.76288 0.93370 0.90742 0.24678 0.13383 -0.01541 0.51603 0.27957 0.51525 0.28808 0.51302 0.29364 0.51787 0.27147 0.51487 0.25443 0.51279 0.30678 0.51623 0.28042 0.51752 0.28754 0.51388 0.32054 0.51514 0.28869 0.51342 0.29538 0.51335 0.29440 0.51508 0.28887 0.51542 0.28610 0.51341 0.29970 0.51062 0.28121 0.51753 0.27963 0.51470 0.30537 0.51086 0.27536 0.50618 0.24412 0.51494 0.28881 0.51331 0.29818 0.51358 0.29610 0.51514 0.28786 0.51533 0.29001 0.51325 0.29561 0.51726 0.26309 0.51718 0.25616 0.51676 0.26412 0.51671 0.26256 0.51629 0.25951 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.331028 -0.007839 -0.312576 -0.466569 -0.448655 -0.433468 0.014633 -0.414508 -0.408424 -0.381748 -0.418028 -0.460732 0.553698 -0.397912 -0.395056 -0.384966 -0.379365 -0.459382 -0.252277 -0.229957 -0.249632 0.204404 0.196674 0.193348 0.210659 0.230702 0.180435 0.203346 0.194944 0.165580 0.196170 0.191200 0.192249 0.196053 0.198481 0.186893 0.208170 0.202836 0.179930 0.213778 0.249709 0.196255 0.188503 0.190318 0.197004 0.194660 0.191136 0.219652 0.226657 0.219121 0.220729 0.224196 0.00000 2.17088209e-02 -3.93486026e-01 -2.16075296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0552 -1.0001 -0.5492 1.1423 -131.8005 -127.6278 -123.7027 0.5294 0.0643 -0.0317 -4.0902 0.0825 4.0077 0.5294 0.0643 -0.0317 -13.6222 59.7743 -7.3665 5.4008 -1.6542 -6.2233 5.1426 20.7168 -1.8945 -2.8815 -8342.3304 -3057.5871 -742.2909 -84.8369 -59.8026 -2.5933 62.7403 -67.9563 54.2824 -1969.0546 -1515.7357 -636.6243 7.0211 -30.1367 -12.0301 0 -834.3120456 5.86E-9 8.057E-6 -3.0409457,0.0613515,2.9795941,0.3936212,0.0478036,-0.0235738 C01 [X(C20H31N1)] 0.0217088 -0.393486 -0.2160753 @ -0.000003369 0.000045501 0.000021338 0.000009561 0.000009625 -0.000001833 -0.000021468 0.000004713 0.000002376 0.000007359 -0.000002491 0.000005966 0.000004621 -0.000000734 0.000003511 0.000042918 -0.000025963 0.000000892 -0.000030401 -0.000007490 0.000002134 0.000002869 0.000003677 0.000000105 -0.000005096 -0.000006765 -0.000002783 -0.000000841 -0.000002138 0.000001753 -0.000001454 0.000000118 0.000000187 0.000020210 -0.000004233 0.000010366 -0.000000578 -0.000010566 0.000008134 -0.000002516 -0.000000120 0.000002705 -0.000007858 -0.000005815 0.000005356 0.000001060 -0.000003539 0.000002263 -0.000002737 0.000003053 -0.000010635 -0.000003248 0.000005903 -0.000004164 -0.000000815 0.000002461 -0.000009165 -0.000000685 -0.000008350 -0.000008543 0.000004659 -0.000002216 -0.000005506 -0.000001779 0.000002973 0.000001323 -0.000000567 -0.000004244 -0.000009706 -0.000002421 0.000001190 -0.000002014 0.000004350 -0.000003009 0.000004763 0.000000893 -0.000004194 -0.000004976 -0.000001191 -0.000001800 -0.000003827 -0.000012041 0.000007214 0.000003485 -0.000000964 0.000005263 0.000000440 -0.000000135 -0.000007360 -0.000002952 -0.000004356 0.000000993 0.000002182 0.000001414 0.000002598 0.000002328 0.000000687 0.000001976 -0.000001489 -0.000001535 0.000000654 -0.000004645 0.000000129 0.000002627 0.000000453 -0.000000283 -0.000002696 -0.000000158 -0.000002482 0.000001706 0.000004591 0.000000974 0.000003559 0.000001665 -0.000002995 -0.000003385 -0.000000275 -0.000003195 -0.000000063 -0.000003320 0.000004069 -0.000005793 -0.000019995 0.000002412 0.000004772 0.000006989 0.000000017 0.000002240 0.000008790 0.000002620 -0.000001447 0.000007387 0.000000118 -0.000002666 0.000005696 0.000002644 0.000002076 0.000004652 0.000000973 0.000004496 0.000005995 0.000001919 0.000002518 -0.000002060 -0.000001857 -0.000003577 -0.000005667 0.000002198 0.000002606 -0.000006907 -0.000000838 -0.000004350 -0.000008163 -0.000000966 0.000000489 -0.000009042 254.22069999999985 AuxInfo=1/0/N:21,10,16,19,20,8,9,14,15,17,18,4,5,11,12,6,13,2,7,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,17.3/rA:52NCCCCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1;s4;s5;s8s9;s7;s7;s3;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000133650 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:21,10,16,19,20,8,9,14,15,17,18,4,5,11,12,6,13,2,7,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,17.3/rA:52NCCCCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1;s4;s5;s8s9;s7;s7;s3;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3354.inp" -scrdir="/scratch/" chk=000133650-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 000133650 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000031 0.095627 0.023952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.508902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.8045363151 272 628 272 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H31N 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 0 254.22069999999985 AuxInfo=1/0/N:21,10,16,19,20,8,9,14,15,17,18,4,5,11,12,6,13,2,7,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,4.3,5.3,10.3,11.3,17.3/rA:52NCCCCCCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1;s4;s5;s8s9;s7;s7;s3;s11;s12;s14s15;s13;s13;s17;s18;s19s20;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3815175 0.1613464 0.1252263 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= 17766 NPrTT= 88105 LenC2= 15434 LenP2D= 47749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 263 263 263 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -833.853745533795 -833.986229645230 -0.132484111435 -834.305681613382 -0.319451968152 -834.306195468750 -0.000513855368 -834.311092480384 -0.004897011634 -834.311633783047 -0.000541302663 -834.311668315916 -0.000034532869 -834.312038725030 -0.000370409114 -834.312038579528 0.000000145502 -834.312039308085 -0.000000728557 -834.312039459105 -0.000000151021 -834.312039483102 -0.000000023997 -834.312039483724 -0.000000000622 -834.312039483829 -0.000000000105 -834.312039483854 -0.000000000025 -834.312039484 15 8.296420626658e+02 -5.299194305682e+03 1.953435667217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680158. IVT= 244330 IEndB= 244330 NGot= 939524096 MDV= 250017011 LenX= 250017011 LenY= 249942586 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= 37128 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699450876. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 2.98D+02 8.68D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 4.91D+01 1.64D+00. 156 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.51D-01 4.33D-02. 156 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 3.92D-05 6.70D-04. 66 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 3.93D-09 4.49D-06. 3 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.65D-13 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 693 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.474 0.072 233.211 -3.433 -1.894 188.910 284.393 6.810 395.400 -10.594 -0.301 375.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5766.100S Sat Jul 8 07:03:48 2017 -13.96390 -9.91312 -9.90922 -9.90343 -9.90206 -9.89772 -9.89711 -9.89635 -9.89531 -9.89436 -9.89304 -9.88450 -9.88433 -9.88393 -9.88249 -9.88248 -9.88201 -9.88182 -9.88178 -9.87862 -9.87632 -0.81404 -0.77014 -0.74775 -0.73306 -0.70424 -0.66441 -0.66124 -0.65876 -0.65640 -0.65090 -0.61197 -0.56458 -0.53966 -0.53893 -0.53440 -0.52801 -0.51852 -0.49795 -0.48557 -0.48307 -0.45157 -0.42749 -0.41770 -0.41047 -0.40345 -0.39761 -0.38672 -0.38490 -0.38052 -0.37765 -0.37464 -0.37204 -0.36399 -0.35798 -0.35274 -0.33175 -0.32737 -0.32348 -0.32186 -0.31890 -0.31017 -0.30655 -0.29961 -0.29276 -0.29079 -0.28942 -0.28814 -0.28184 -0.27528 -0.26762 -0.26424 -0.25892 -0.25103 -0.24735 -0.24432 -0.21605 -0.20721 -0.15334 -0.02957 -0.02608 0.07376 0.08700 0.09460 0.09589 0.09847 0.09955 0.10290 0.10778 0.11084 0.11534 0.11659 0.12099 0.12453 0.12868 0.13193 0.13767 0.14402 0.14543 0.14708 0.14835 0.15526 0.15845 0.16393 0.17289 0.17531 0.18160 0.18831 0.19009 0.19158 0.19534 0.19875 0.20016 0.20241 0.20339 0.20638 0.21056 0.21178 0.21610 0.21999 0.22125 0.22420 0.22680 0.23084 0.23284 0.23787 0.24085 0.25229 0.25910 0.26188 0.26914 0.27717 0.28379 0.29138 0.29842 0.30327 0.30500 0.30753 0.31172 0.31729 0.32297 0.32614 0.32928 0.34326 0.34513 0.35148 0.35594 0.35786 0.36592 0.36705 0.36960 0.37810 0.38054 0.38788 0.38937 0.39397 0.40207 0.40910 0.41855 0.42038 0.42896 0.43040 0.43756 0.44464 0.45415 0.45818 0.46348 0.46761 0.47188 0.48112 0.48555 0.49236 0.50105 0.50708 0.51618 0.52011 0.52866 0.53877 0.54990 0.55391 0.55980 0.58546 0.61404 0.61703 0.63087 0.63960 0.64629 0.66606 0.68215 0.70399 0.70998 0.71382 0.73718 0.73753 0.76502 0.79399 0.80803 0.82607 0.84865 0.85779 0.86292 0.89140 0.90617 0.92798 0.94051 0.94263 0.95855 0.96460 0.97362 0.97520 0.98241 0.98505 0.99430 1.02273 1.03534 1.05302 1.05873 1.07444 1.09202 1.09436 1.10104 1.10404 1.11576 1.11817 1.13448 1.14376 1.14865 1.15795 1.16322 1.16559 1.17585 1.18688 1.19740 1.20577 1.21068 1.23175 1.24016 1.26306 1.26540 1.29682 1.30506 1.34478 1.35892 1.38060 1.41038 1.42879 1.47060 1.48748 1.52842 1.59091 1.66746 22.34777 22.47809 22.50313 22.55561 22.56838 22.59513 22.60903 22.61233 22.61551 22.64098 22.66464 22.67380 22.68096 22.68372 22.69289 22.70097 22.70899 22.71225 22.73928 22.79348 31.58324 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.330962 -0.007781 -0.312464 -0.466542 -0.448677 -0.433693 0.014629 -0.414518 -0.408325 -0.381805 -0.418009 -0.460678 0.553502 -0.397835 -0.395065 -0.384969 -0.379365 -0.459355 -0.252257 -0.229963 -0.249606 0.204380 0.196664 0.193338 0.210649 0.230703 0.180426 0.203378 0.195000 0.165571 0.196168 0.191207 0.192239 0.196037 0.198485 0.186903 0.208157 0.202835 0.179926 0.213752 0.249708 0.196240 0.188469 0.190309 0.197009 0.194657 0.191123 0.219659 0.226691 0.219126 0.220741 0.224192 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 N C C C C C C C C C C C C C C C C C C C C -0.081253 0.196599 -0.115799 -0.062556 -0.037548 -0.035316 0.180200 -0.027143 -0.020050 0.003582 -0.007017 -0.067001 0.553502 -0.013126 -0.007747 0.000811 -0.159707 -0.232664 -0.033131 -0.009222 -0.025414 0.00000 1.22755386e-02 -3.84297115e-01 -2.32456250e-01 2.19473567e+02 7.24694282e-02 2.33211157e+02 -3.43258398e+00 -1.89415905e+00 1.88910438e+02 -17.3531 -7.4145 -0.0007 -0.0006 -0.0004 3.9698 10.4175 28.1804 33.3085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.7633 28.0562 33.0572 34.9658 49.9443 61.5513 80.7384 121.9396 146.7225 177.8276 196.2984 211.1062 213.8838 218.8358 242.4623 280.2865 313.8704 317.3637 355.0531 393.0784 403.9888 414.8707 425.7346 437.6374 442.8053 461.0416 485.1314 509.7451 537.2392 575.6368 583.3299 617.8057 637.8705 704.0864 760.6796 767.5382 779.1857 781.8902 787.1579 799.0479 841.7974 844.2541 850.8275 875.0684 885.0378 890.3969 892.2151 913.5288 917.3144 919.9895 953.1669 969.0402 972.7358 984.1461 990.4238 992.0010 1026.4425 1035.6372 1042.2214 1049.8965 1052.9278 1055.3486 1056.2333 1072.9419 1081.7747 1088.9303 1095.5975 1111.3292 1114.9369 1133.0314 1145.2310 1156.7455 1170.0448 1180.0286 1188.1587 1189.6660 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