Gaussian 09 GINC-KIMIK2034 CBGUSER 000132403 EM64L-G09RevD.01 15-Jul-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 329.21130959999977 0 1 AuxInfo=1/0/N:17,12,11,15,16,10,9,20,21,22,23,13,14,19,24,8,7,18,25,1,2,3,6,5,4/E:(4,5)(8,9)(10,11)(12,13)(20,21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,18.3,25.1/rA:50FFFO1NNCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s5;s5;s13;s14s15;s6;s4s6;s18;s19;s19;s20;s21;s22s23;s1s2s3s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23051.inp" -scrdir="/scratch/" chk=000132403.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 000132403 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 19 19 19 16 14 14 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 18.9984033 18.9984033 18.9984033 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 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 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 18 7 13 14 8 17 18 8 9 26 10 27 11 28 29 12 30 31 12 32 33 34 35 15 36 37 16 38 39 16 40 41 42 43 44 45 46 19 20 21 22 47 23 48 24 49 24 50 25 1.3565 1.3565 1.3554 1.2304 1.4554 1.4627 1.4626 1.4648 1.4652 1.4033 1.5439 1.5354 1.0964 1.5355 1.0963 1.5267 1.0922 1.092 1.5267 1.0974 1.0953 1.5248 1.0971 1.0963 1.097 1.0958 1.5216 1.0914 1.0949 1.5215 1.0935 1.0908 1.5256 1.0949 1.0964 1.0965 1.095 1.0941 1.0942 1.0901 1.4715 1.3864 1.3863 1.3949 1.0865 1.3948 1.0864 1.3949 1.0864 1.3948 1.0868 1.4914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 8 8 17 5 5 5 8 8 9 6 6 6 7 7 10 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 12 12 32 10 10 10 11 11 34 5 5 5 15 15 36 5 5 5 16 16 38 13 13 13 16 16 40 14 14 14 15 15 42 6 6 6 44 44 45 4 4 6 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 13 14 14 17 18 18 8 9 26 9 26 26 7 10 27 10 27 27 11 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 16 40 41 40 41 41 15 42 43 42 43 43 44 45 46 45 46 46 6 19 19 20 21 21 22 47 47 23 48 48 24 49 49 24 50 50 23 25 25 2 3 24 3 24 24 112.4451 112.4433 105.0439 115.9874 119.686 124.3266 111.957 108.5314 108.1281 110.8905 109.8638 107.3176 111.2163 108.799 109.2826 110.8767 110.0036 106.5358 111.6169 113.3795 113.9207 104.989 104.5483 107.6323 111.627 109.6712 112.2729 109.2337 107.8046 106.0372 111.5345 109.4858 109.8442 109.4272 109.5738 106.8605 111.5537 109.4406 109.659 109.5209 109.6766 106.8754 102.9637 116.3389 111.659 106.48 111.1781 108.0213 102.9264 112.7791 116.8679 109.7036 106.029 108.072 105.1702 111.699 110.8134 111.6344 109.761 107.7804 105.1493 110.8223 111.7536 109.7215 111.6327 107.7775 108.588 108.389 114.1391 108.3489 108.6189 108.6182 125.084 116.2624 118.649 119.366 119.4094 121.2246 119.3843 121.0216 119.5941 119.3921 121.0399 119.568 120.0024 118.8129 121.1848 120.0007 119.4514 120.5479 119.996 120.0127 119.9913 106.517 107.0096 112.2137 106.9973 112.5145 111.237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 17 17 17 18 18 18 8 8 8 18 18 18 8 8 17 17 5 5 5 9 9 9 26 26 26 5 5 5 8 8 8 26 26 26 6 6 6 7 7 7 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 4 4 6 6 18 18 21 21 18 18 20 20 19 19 47 47 19 19 48 48 20 20 49 49 21 21 50 50 22 22 22 23 23 23 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 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 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 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 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 8 9 26 8 9 26 15 36 37 15 36 37 16 38 39 16 38 39 7 10 27 7 10 27 44 45 46 44 45 46 4 19 4 19 6 10 27 6 10 27 6 10 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 16 40 41 16 40 41 16 40 41 15 42 43 15 42 43 15 42 43 14 42 43 14 42 43 14 42 43 20 21 20 21 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 23 25 23 25 22 25 22 25 1 2 3 1 2 3 177.2739 -59.9992 56.1102 -64.4008 58.326 174.4355 164.7306 48.704 -75.9094 42.1323 -73.8943 161.4923 -164.8674 76.9967 -49.1544 -42.268 -160.4039 73.4451 -60.0175 62.3913 178.343 119.933 -117.6583 -1.7065 -122.4426 120.054 -1.1214 57.6095 -59.8939 178.9307 -0.0045 179.1832 179.9416 -0.8707 -62.4654 176.3347 58.753 176.1577 54.9578 -62.6239 57.6903 -63.5096 178.9087 -178.5534 63.1266 -60.4307 -55.1833 -173.5033 62.9394 64.8146 -53.5054 -177.0627 -177.7602 61.0373 -56.5731 -55.1464 -176.349 66.0407 64.5328 -56.6697 -174.2801 55.1506 -66.1092 176.8397 178.3786 57.1188 -59.9323 -68.4521 170.288 53.2369 55.1319 -66.2277 176.8368 176.5883 55.2287 -61.7068 -68.6174 170.0229 53.0874 -54.8888 66.4242 -176.5834 66.4051 -172.2819 -55.2895 -176.7343 -55.4213 61.5711 -24.8776 -146.144 93.666 98.003 -23.2634 -143.4534 -144.5706 94.1629 -26.027 25.2276 -93.2615 146.5094 145.5023 27.0132 -93.2159 -98.0283 143.4825 23.2535 -0.2145 119.0125 -121.5753 121.0942 -119.6788 -0.2666 -119.4629 -0.2359 119.1763 -90.741 89.1888 90.0002 -90.07 179.9319 -0.0871 0.0034 179.9843 -179.9274 0.0775 0.0011 -179.994 -0.0015 179.9918 -179.9827 0.0106 -0.0075 -179.9997 179.9877 -0.0045 -0.0048 179.9858 -179.998 -0.0074 0.0093 -179.9813 -179.9985 0.0109 0.0079 120.1207 -119.8404 179.9985 -59.8887 60.1502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 16658 LenP2D= 51799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.92D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00069 0.00144 0.00318 0.00496 0.00548 0.00619 0.00660 0.00915 0.01078 0.01326 0.01545 0.01685 0.01858 0.01971 0.02018 0.02061 0.02129 0.02149 0.02199 0.02238 0.02373 0.02468 0.02619 0.02806 0.03346 0.03865 0.03959 0.04108 0.04276 0.04586 0.04789 0.04843 0.04902 0.04950 0.05124 0.05213 0.05232 0.05548 0.05600 0.05685 0.05858 0.06012 0.06200 0.06247 0.06437 0.07045 0.07106 0.07197 0.07240 0.07531 0.08060 0.08081 0.08115 0.08169 0.08243 0.08347 0.09019 0.09269 0.09747 0.10081 0.10418 0.11448 0.11924 0.12060 0.13589 0.14464 0.15090 0.15651 0.15834 0.15940 0.15995 0.16093 0.16195 0.16397 0.17564 0.19856 0.20683 0.20774 0.21015 0.21488 0.22147 0.22949 0.23133 0.23480 0.24373 0.24797 0.25045 0.25981 0.26715 0.27463 0.27956 0.28468 0.28672 0.29009 0.29228 0.29659 0.29863 0.30566 0.31343 0.33214 0.33788 0.33902 0.33952 0.33982 0.34014 0.34085 0.34105 0.34147 0.34149 0.34223 0.34237 0.34257 0.34304 0.34324 0.34365 0.34537 0.34560 0.34592 0.34618 0.34703 0.34797 0.35034 0.35163 0.35226 0.35228 0.35296 0.35723 0.36230 0.36632 0.38270 0.41811 0.42731 0.43368 0.44537 0.46061 0.47066 0.48073 0.48446 0.49643 0.51477 0.52500 0.54583 0.89819 RFO step: Lambda=-6.94422272D-08. 1 2 3 0.00127045 0.00000165 0.00000000 0.00000140 0.00000059 0.00000059 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 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 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 2.67630 2.67608 2.69974 2.41803 2.79771 2.80631 2.80809 2.81116 2.78107 2.61810 2.94242 2.95188 2.10245 2.92906 2.09037 2.92361 2.09208 2.09523 2.92313 2.08952 2.09740 2.92132 2.09799 2.09196 2.09561 2.09154 2.94508 2.11245 2.09088 2.92374 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0.00328 0.00345 0.00381 0.00364 0.00354 0.00389 0.00373 -0.00053 -0.00068 -0.00058 -0.00073 -0.00020 -0.00007 -0.00005 0.00007 0.00032 0.00028 0.00018 0.00013 -0.00009 -0.00002 -0.00021 -0.00014 -0.00016 -0.00015 -0.00012 -0.00010 0.00010 0.00004 0.00003 -0.00003 0.00002 0.00009 0.00001 0.00008 0.00161 0.00159 0.00175 0.00154 0.00152 0.00168 2.67640 2.67597 2.69978 2.41804 2.79768 2.80612 2.80796 2.81124 2.78113 2.61809 2.94237 2.95192 2.10245 2.92910 2.09038 2.92359 2.09207 2.09523 2.92308 2.08952 2.09740 2.92132 2.09800 2.09196 2.09561 2.09154 2.94491 2.11249 2.09087 2.92395 2.08489 2.11303 2.95962 2.08631 2.08510 2.08638 2.08584 2.07827 2.08980 2.08843 2.85817 2.68062 2.67879 2.66249 2.06997 2.65973 2.06750 2.67246 2.06765 2.67591 2.06784 2.83513 2.03606 2.07506 1.84928 2.05036 2.05610 2.17672 1.93696 2.02152 1.85283 1.89297 1.88988 1.86416 1.95530 1.95020 1.83545 1.94322 1.90145 1.87253 1.94426 1.91245 1.90967 1.92100 1.90689 1.86797 1.93877 1.89713 1.92221 1.92768 1.90406 1.87289 1.93733 1.90848 1.92064 1.90893 1.92465 1.86221 1.93936 1.90603 1.91786 1.90729 1.92743 1.86420 1.81738 1.96457 1.92524 1.91077 1.97302 1.87456 1.78464 1.94184 1.96427 1.97045 1.91949 1.88363 1.83248 1.93168 1.94298 1.95000 1.93252 1.87535 1.82412 1.91364 1.95306 1.92575 1.96530 1.88190 1.92994 1.93308 1.91261 1.90685 1.88174 1.89862 2.13544 2.07211 2.07542 2.12687 2.06709 2.08233 2.10251 2.08909 2.09138 2.10376 2.07553 2.10376 2.08807 2.10038 2.09468 2.08750 2.10063 2.09489 2.10143 2.09217 2.08908 1.86294 1.84128 1.97167 1.84017 1.97177 1.96528 2.92572 -1.18949 0.87592 -1.10722 1.06075 3.12616 3.00597 0.93801 -1.15536 0.65159 -1.41637 2.77344 -3.09660 1.07859 -1.03797 -0.76327 -2.87127 1.29536 -0.90163 1.29272 -2.96459 2.24259 -1.84624 0.17963 -2.85022 1.31650 -0.77826 0.28854 -1.82792 2.36050 0.14217 -2.97674 -2.99658 0.16768 -0.83623 -3.03440 1.18710 -3.07558 1.00943 -1.05225 1.19083 -1.00734 -3.06903 3.08073 0.95082 -1.09218 -1.01185 3.14143 1.09842 1.02158 -1.10832 3.13186 3.08292 0.95852 -1.08872 -0.99927 -3.12367 1.11227 1.07976 -1.04465 -3.09189 1.00072 -1.10688 3.13621 3.12567 1.01807 -1.02202 -1.11118 3.06440 1.02431 0.96003 -1.14521 3.09852 3.06651 0.96127 -1.07819 -1.16214 3.01580 0.97634 -0.96096 1.14353 -3.09390 1.14637 -3.03232 -0.98657 -3.09413 -0.98964 1.05611 -0.27370 -2.38049 1.81821 1.83076 -0.27603 -2.36052 -2.36349 1.81291 -0.27159 0.56041 -1.50376 2.69216 2.64847 0.58430 -1.50296 -1.52985 2.68917 0.60190 -0.17644 1.87946 -2.30014 1.91822 -2.30907 -0.20548 -2.27529 -0.21939 1.88419 -2.20946 0.80524 0.91029 -2.35819 3.04014 -0.07985 0.02652 -3.09348 -3.06136 0.06299 -0.04334 3.08101 0.00511 -3.12505 3.12508 -0.00509 0.02825 -3.13307 -3.09582 0.02605 -0.02053 3.08662 3.10968 -0.06636 0.00393 -3.10328 -3.11800 0.05798 0.49042 2.60740 -1.59337 -2.68537 -0.56840 1.51403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.008328 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.614322e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 18 7 13 14 8 17 18 8 9 26 10 27 11 28 29 12 30 31 12 32 33 34 35 15 36 37 16 38 39 16 40 41 42 43 44 45 46 19 20 21 22 47 23 48 24 49 24 50 25 1.4162 1.4161 1.4286 1.2796 1.4805 1.485 1.486 1.4876 1.4717 1.3854 1.5571 1.5621 1.1126 1.55 1.1062 1.5471 1.1071 1.1088 1.5469 1.1057 1.1099 1.5459 1.1102 1.107 1.1089 1.1068 1.5585 1.1179 1.1064 1.5472 1.1033 1.1182 1.5661 1.104 1.1034 1.1041 1.1038 1.0998 1.1059 1.1052 1.5124 1.4185 1.4176 1.4089 1.0954 1.4075 1.0941 1.4142 1.0942 1.416 1.0943 1.5003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 8 8 17 5 5 5 8 8 9 6 6 6 7 7 10 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 12 12 32 10 10 10 11 11 34 5 5 5 15 15 36 5 5 5 16 16 38 13 13 13 16 16 40 14 14 14 15 15 42 6 6 6 44 44 45 4 4 6 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 13 14 14 17 18 18 8 9 26 9 26 26 7 10 27 10 27 27 11 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 16 40 41 40 41 41 15 42 43 42 43 43 44 45 46 45 46 46 6 19 19 20 21 21 22 47 47 23 48 48 24 49 49 24 50 50 23 25 25 2 3 24 3 24 24 116.6447 118.8869 105.962 117.4722 117.8093 124.7183 110.9782 115.8295 106.1561 108.4592 108.2786 106.811 112.0301 111.7424 105.1602 111.335 108.9501 107.2862 111.3959 109.5778 109.4137 110.065 109.258 107.0268 111.0764 108.7018 110.1386 110.4499 109.091 107.3097 111.002 109.3481 110.0422 109.3729 110.276 106.6971 111.1142 109.2073 109.8873 109.2801 110.4343 106.8113 104.1423 112.5573 110.3003 109.4776 113.0452 107.4039 102.2393 111.2571 112.5456 112.9035 109.9807 107.9308 104.9946 110.6661 111.3413 111.7114 110.7345 107.449 104.5045 109.6319 111.9152 110.3355 112.606 107.832 110.5784 110.7577 109.5846 109.2511 107.8172 108.7837 122.3545 118.7236 118.9096 121.863 118.4332 119.3094 120.4646 119.6946 119.8294 120.5361 118.9183 120.5382 119.6374 120.3435 120.0159 119.6043 120.3566 120.0294 120.4034 119.8815 119.6859 106.7381 105.5023 112.9731 105.43 112.9714 112.5997 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 17 17 17 18 18 18 8 8 8 18 18 18 8 8 17 17 5 5 5 9 9 9 26 26 26 5 5 5 8 8 8 26 26 26 6 6 6 7 7 7 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 4 4 6 6 18 18 21 21 18 18 20 20 19 19 47 47 19 19 48 48 20 20 49 49 21 21 50 50 22 22 22 23 23 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 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 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 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 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 8 9 26 8 9 26 15 36 37 15 36 37 16 38 39 16 38 39 7 10 27 7 10 27 44 45 46 44 45 46 4 19 4 19 6 10 27 6 10 27 6 10 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 16 40 41 16 40 41 16 40 41 15 42 43 15 42 43 15 42 43 14 42 43 14 42 43 14 42 43 20 21 20 21 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 23 25 23 25 22 25 22 25 1 2 3 1 2 167.6199 -68.1619 50.1816 -63.4611 60.7571 179.1006 172.1174 53.6271 -66.3062 37.2342 -81.2561 158.8106 -177.4185 61.8049 -59.4725 -43.746 -164.5226 74.2001 -51.6874 74.0385 -169.8899 128.4591 -105.8151 10.2565 -163.2971 75.4424 -44.5802 16.5453 -104.7152 135.2622 8.1202 -170.5837 -171.7218 9.5744 -47.8948 -173.8433 68.0317 -176.2054 57.8461 -60.279 68.2405 -57.7079 -175.833 176.5129 54.4778 -62.5781 -57.9729 179.992 62.9361 58.5313 -63.5038 179.4403 176.6237 54.9035 -62.4007 -57.2689 -178.9891 63.7067 61.8538 -59.8664 -177.1706 57.3342 -63.4223 179.6905 179.0871 58.3305 -58.5567 -63.6658 175.5777 58.6905 55.019 -65.601 177.5451 175.713 55.0929 -61.761 -66.5711 172.8089 55.955 -55.0648 65.5122 -177.2741 65.6771 -173.7459 -56.5322 -177.2852 -56.7082 60.5055 -15.5141 -136.2005 104.3638 105.065 -15.6215 -135.0571 -135.2498 104.0637 -15.3719 32.2299 -86.025 154.374 151.8591 33.6043 -85.9968 -87.528 154.2172 34.6161 -10.2862 107.4876 -131.9764 109.7079 -132.5182 -11.9822 -130.5671 -12.7932 107.7428 -126.5623 46.1759 52.1892 -135.0727 174.1985 -4.571 1.5222 -177.2473 -175.4217 3.5929 -2.4937 176.5209 0.2979 -179.0514 179.0657 -0.2836 1.6282 -179.5031 -177.3703 1.4983 -1.1819 176.8482 178.1695 -3.8004 0.2237 -177.8102 -178.6487 3.3174 28.0069 149.3018 -91.3933 -153.9487 -32.6539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.21130959999977 AuxInfo=1/0/N:17,12,11,15,16,10,9,20,21,22,23,13,14,19,24,8,7,18,25,1,2,3,6,5,4/E:(4,5)(8,9)(10,11)(12,13)(20,21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,18.3,25.1/rA:50FFFO1NNCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s5;s5;s13;s14s15;s6;s4s6;s18;s19;s19;s20;s21;s22s23;s1s2s3s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.174053 0.000000 2.180159 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3.629420 2.460779 4.843484 3.445295 5.423012 4.729357 5.062918 3.777645 5.489822 4.641219 2.531363 0.000000 5.066917 5.066441 5.017058 2.405186 4.586925 2.496578 4.823232 3.849798 6.180858 4.794097 6.822070 6.172415 5.788730 4.677844 5.957613 5.128245 2.964530 1.512447 0.000000 4.220562 4.834135 4.522299 3.548757 4.483981 3.117959 5.063324 4.487056 6.533923 5.617313 7.366928 6.977794 5.404291 4.641099 5.338619 4.676542 3.125325 2.562167 1.418497 0.000000 4.843327 4.230028 4.496839 2.954491 5.954091 3.650884 6.082466 4.924179 7.356845 5.623926 7.857085 7.000622 7.194836 5.941331 7.330321 6.404866 4.120765 2.517671 1.417571 2.447516 0.000000 2.825736 3.681934 3.302333 4.723654 5.782250 4.487661 6.442080 5.886867 7.925463 6.960653 8.763850 8.356050 6.556726 5.879358 6.300407 5.673656 4.326242 3.849803 2.454342 1.408933 2.827040 0.000000 3.698921 2.845740 3.260224 4.297374 6.988398 4.870175 7.270912 6.224942 8.617549 6.960450 9.177569 8.371148 8.101187 6.959807 8.066346 7.176196 5.086058 3.819846 2.453127 2.827669 1.407450 2.456018 0.000000 2.432099 2.431979 2.437039 5.023619 6.912130 5.204110 7.420692 6.626611 8.863168 7.537695 9.576623 8.968906 7.821762 6.930358 7.614967 6.858235 5.165776 4.336043 2.827461 2.440414 2.440333 1.414184 1.416046 0.000000 1.416237 1.416119 1.428639 6.493988 8.277620 6.672948 8.852825 8.109529 10.317316 9.002283 11.046065 10.451054 9.078165 8.285782 8.754158 8.054037 6.512354 5.836080 4.326716 3.813554 3.811964 2.522853 2.521953 1.500271 0.000000 9.384691 10.038540 9.381228 4.788896 2.084778 2.829985 1.112567 2.179196 2.164053 2.769722 2.757065 3.324479 2.668204 3.450335 4.107773 4.430299 2.750208 4.135981 5.165900 5.285965 6.434888 6.603657 7.552926 7.621545 9.002418 0.000000 8.809356 8.901665 8.911792 2.231939 2.812100 2.072986 2.183286 1.106177 2.750506 2.155238 3.323067 2.773014 4.250554 2.863545 5.045321 4.313977 3.408917 2.436962 3.925455 4.691697 4.885347 6.075829 6.227665 6.728603 8.226191 3.089753 0.000000 11.223563 11.887546 11.518082 5.899098 2.809813 4.702238 2.196506 3.498034 1.107080 3.986375 2.189616 3.510068 2.897700 3.469126 4.206432 4.536909 5.115500 5.718107 6.960189 7.133617 8.212032 8.486389 9.412987 9.530836 10.946291 2.513007 3.764218 0.000000 10.790293 11.176914 11.105733 4.672569 2.867002 4.142062 2.195618 2.782695 1.108750 3.363510 2.180457 2.814875 3.647471 2.924961 4.645223 4.348066 5.038628 4.839780 6.231252 6.671727 7.336948 8.060531 8.622249 8.937000 10.404920 3.086789 2.540165 1.781519 0.000000 9.571632 9.335270 9.073227 3.304607 4.667926 2.715146 3.513400 2.173517 3.966266 1.105725 3.511870 2.193298 5.972983 5.198193 7.054423 6.575426 3.532305 3.273127 4.563641 5.606465 5.137712 6.878244 6.494656 7.252769 8.702393 3.780654 2.467619 5.022312 4.168241 0.000000 9.827699 9.939640 9.312908 4.415196 4.166161 2.797710 2.844907 2.195207 3.403603 1.109894 2.839323 2.178915 5.174368 5.153527 6.484496 6.410421 2.939397 3.938399 5.088875 5.773725 5.944327 7.059132 7.191534 7.675742 9.086920 2.592077 3.084033 4.243806 4.063569 1.784597 0.000000 11.726916 12.120418 11.530627 6.092395 4.197003 4.608353 2.832576 3.395872 2.182709 2.835840 1.110210 2.181968 4.660118 5.185611 6.162912 6.435712 4.796516 5.814487 7.104372 7.548932 8.172471 8.908527 9.438880 9.763161 11.194532 2.561377 4.020293 2.510124 3.095227 3.852303 2.673843 0.000000 12.610418 12.889372 12.575635 6.318757 4.751842 5.426440 3.528988 3.979514 2.189280 3.512550 1.107020 2.191207 5.278451 5.293970 6.612031 6.660995 6.007381 6.388651 7.824893 8.391892 8.831013 9.795702 10.172935 10.602905 12.081330 3.769586 4.140534 2.520661 2.509964 4.356614 3.847738 1.778844 0.000000 11.276284 11.186767 11.133144 4.379611 4.658935 4.178813 3.438168 2.834337 2.830594 2.179722 2.179827 1.108947 5.779718 4.891116 6.897411 6.432823 5.186082 4.753794 6.253975 7.151968 6.998023 8.528824 8.398021 9.076145 10.572509 4.031939 2.598791 3.833137 2.643626 2.491817 3.090380 3.093883 2.500180 0.000000 11.918348 11.835207 11.489919 5.463090 5.452131 4.692182 4.007913 3.512402 3.512620 2.186899 2.193060 1.106795 6.415491 6.082628 7.751118 7.559482 5.286191 5.536430 6.928516 7.799056 7.642867 9.144061 9.005172 9.677318 11.139059 4.130771 3.786736 4.356345 3.830839 2.543785 2.487671 2.503448 2.541082 1.778967 0.000000 10.170507 11.214213 10.776564 6.263927 2.174527 4.938708 2.800269 4.291805 2.911015 5.317627 4.270606 5.370758 1.117860 2.837681 2.200053 3.112347 5.074302 5.844089 6.724793 6.452234 8.110129 7.640895 9.089279 8.880060 10.162451 2.972569 4.601884 2.252450 3.329894 6.301930 5.458461 4.372544 4.766492 5.683280 6.310781 0.000000 9.024281 10.204259 9.483584 6.105395 2.137679 4.337628 2.852991 4.173295 3.710219 5.216009 4.848385 5.714653 1.106444 3.327145 2.236753 3.355205 3.993828 5.347148 5.942149 5.452504 7.354118 6.534630 8.191447 7.832014 9.031599 2.545615 4.789840 3.370061 4.375873 6.145810 5.085997 4.671361 5.618273 6.236642 6.592614 1.792687 0.000000 7.905141 8.386180 8.585461 2.893904 2.148048 3.033297 2.871264 2.837803 3.604618 4.316432 4.858309 4.860584 3.345070 1.103276 3.414723 2.222522 4.106827 2.978882 3.927611 4.123781 5.077410 5.378169 6.148343 6.272107 7.667786 3.841888 2.324463 4.154261 3.206626 4.716038 5.019924 5.503019 5.565232 4.640150 5.947731 3.879557 4.178416 0.000000 9.464267 10.114533 10.226475 4.492408 2.175443 4.278420 2.881527 3.564292 2.925501 4.849896 4.397259 4.898178 2.774673 1.118162 2.941942 2.196890 5.164444 4.600736 5.645152 5.721953 6.844601 6.966713 7.923072 7.973492 9.339217 3.852304 3.152748 3.084569 2.386603 5.514053 5.513240 5.087027 4.847488 4.672907 5.992653 2.794979 3.836305 1.796414 0.000000 9.451435 10.773032 10.515392 6.905347 3.260138 5.980601 4.538667 5.742454 4.940547 7.072761 6.431270 7.334155 2.205033 3.148175 1.104029 2.225039 6.134958 6.505238 7.020875 6.408308 8.378440 7.328105 9.110764 8.642656 9.745048 4.860225 5.834758 4.447963 5.017359 7.906284 7.310742 6.643975 6.926878 7.470356 8.361127 2.338197 2.878381 4.167218 3.283955 0.000000 7.925709 9.382316 8.928878 6.387977 3.042998 5.226938 4.423613 5.418649 5.340594 6.802191 6.737292 7.423755 2.213114 3.288517 1.103384 2.212170 5.095299 5.720864 5.927604 5.076415 7.287821 5.860066 7.862208 7.236412 8.256459 4.551000 5.694164 5.079038 5.594071 7.546690 6.896921 6.812701 7.462686 7.688512 8.428592 3.023557 2.408751 4.084308 3.950619 1.779575 0.000000 6.819615 7.904345 7.948952 4.630523 2.822726 4.283697 4.216823 4.625314 5.212182 6.170950 6.623811 6.897607 3.132296 2.181867 2.207583 1.104070 4.711868 4.242302 4.426751 3.803112 5.660013 4.673114 6.289468 5.866395 7.006361 4.793123 4.516916 5.367782 5.094171 6.653510 6.574730 7.006709 7.379748 6.885605 7.971529 3.977459 3.778167 2.421673 3.073200 3.019971 2.351732 0.000000 8.439697 9.456669 9.675263 5.510894 3.318267 5.414361 4.648983 5.299350 5.139375 6.788745 6.661909 7.146248 3.329533 2.210620 2.236054 1.103775 6.037838 5.437915 5.918725 5.501935 7.101886 6.403522 7.834082 7.524237 8.662705 5.385392 4.983709 5.096446 4.785638 7.364545 7.324948 7.187313 7.187811 6.978406 8.250263 3.713047 4.276416 2.764265 2.421369 2.408284 2.900571 1.784280 0.000000 6.263844 6.673486 5.737714 3.920361 4.199310 2.124407 4.074183 3.446691 5.560278 4.026797 5.949158 5.520857 5.126569 5.060530 5.777131 5.593145 1.099768 2.667815 2.542697 2.636596 3.510402 3.619766 4.289269 4.328886 5.607492 3.840919 4.193642 6.206443 6.057736 4.114759 3.745906 5.833461 7.052023 6.047443 6.119626 6.039736 4.834541 4.759798 6.019370 6.862627 5.632378 5.125432 6.632053 0.000000 7.079600 7.872125 7.003994 4.307385 2.747514 2.131299 2.843109 2.937197 4.377697 3.850586 5.043169 5.079649 3.416262 3.900199 4.210407 4.350866 1.105878 3.162465 3.483235 3.218385 4.781814 4.371007 5.619561 5.444541 6.723040 2.477710 3.798453 4.796160 4.995994 4.388052 3.576831 4.876948 6.118574 5.666315 5.837465 4.334558 3.038993 3.975580 4.824703 5.254112 4.117156 4.115393 5.447363 1.798457 0.000000 8.024708 8.415889 7.489265 4.347736 3.795571 2.116026 3.124972 2.694661 4.414797 2.829109 4.508512 4.199984 4.661840 4.956266 5.740445 5.789825 1.105155 3.314914 3.898004 4.186443 4.901646 5.327237 5.897267 6.074538 7.384156 2.600870 3.726323 5.046051 5.122960 3.228566 2.218260 4.215197 5.608526 4.955319 4.694327 5.336265 4.295661 4.855861 5.699972 6.726732 5.808182 5.655653 6.846872 1.781753 1.797610 0.000000 4.868581 5.793323 5.351449 3.813972 3.638728 2.935995 4.403424 4.150041 5.893844 5.418053 6.854667 6.687771 4.401072 3.912837 4.307798 3.816447 2.813277 2.780949 2.179778 1.095385 3.439828 2.172629 3.922842 3.433463 4.693129 4.584850 4.445596 6.368096 6.097346 5.622439 5.533003 6.994334 7.868603 6.922047 7.571602 5.478609 4.424817 3.623598 5.026559 5.386348 4.006717 2.987564 4.726681 2.630296 2.552238 3.907373 0.000000 5.810528 4.890967 5.323152 2.754756 6.347778 3.864551 6.275627 4.939083 7.403629 5.420022 7.748369 6.718477 7.694185 6.286734 7.944642 6.952694 4.544953 2.693550 2.169434 3.433178 1.094074 3.920352 2.177786 3.436965 4.697329 6.691287 4.785988 8.347776 7.313353 4.752726 5.837228 8.132859 8.666738 6.623836 7.273799 8.521890 7.913205 5.340232 7.075336 8.969624 8.023851 6.318908 7.607989 4.053120 5.350805 5.172204 4.335503 0.000000 2.496041 4.011563 3.411028 5.642001 6.081716 5.210444 6.901364 6.561774 8.399684 7.706817 9.331490 9.072417 6.629026 6.207380 6.208168 5.743605 4.881344 4.734624 3.447072 2.177114 3.920916 1.094152 3.445977 2.178339 2.732917 6.993235 6.803053 8.841863 8.579254 7.734797 7.741764 9.419433 10.360637 9.290446 9.891480 7.737887 6.534692 5.862619 7.308673 7.181534 5.600985 4.701388 6.443116 4.224586 4.699368 5.878647 2.506556 5.013903 0.000000 4.039719 2.537019 3.334692 5.004652 8.016630 5.786062 8.230960 7.092589 9.530493 7.705516 10.010503 9.096607 9.166740 7.945002 9.136724 8.198084 6.038310 4.692145 3.445893 3.921862 2.176005 3.445949 1.094256 2.180247 2.730730 8.525120 7.043024 10.370494 9.498258 7.122622 7.952562 10.292154 10.985322 9.077516 9.662331 10.138256 9.267479 7.079746 8.869555 10.172810 8.945646 7.314931 8.810641 5.214304 6.643930 6.770957 5.016952 2.516501 4.347442 0.000000 0.4104325 0.0964419 0.0850515 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= 283 283 284 284 284 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 16724 LenP2D= 51850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.41D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 282 284 284 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1221.23529212972 -1221.10778476835 0.127507361369 -1221.46804566814 -0.360260899793 -1219.71596106614 1.752084602002 -1221.61170747716 -1.895746411015 -1221.71302941930 -0.101321942146 -1221.74004006138 -0.027010642080 -1221.74504464070 -0.005004579319 -1221.74557624564 -0.000531604939 -1221.74564233331 -0.000066087674 -1221.74535931703 0.000283016286 -1221.74536694280 -0.000007625772 -1221.74536621555 0.000000727255 -1221.74536760736 -0.000001391818 -1221.74536765672 -0.000000049360 -1221.74536765997 -0.000000003243 -1221.74536766040 -0.000000000436 -1221.74536766056 -0.000000000154 -1221.74536766 18 1.217828565706e+03 -7.464426536003e+03 2.722403528875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07480730e+00 5.50530646e-01 1.15597151e+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 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010127276 -0.045851491 0.014924840 0.031101547 0.012273668 -0.040330132 0.017815496 0.033495659 0.039837069 -0.030780110 -0.007429096 -0.058400309 0.003149265 0.002863075 -0.000421254 0.001306670 -0.004127632 -0.016193891 -0.013725391 0.004086120 -0.007758869 -0.003959989 0.007860115 0.008024543 -0.013594574 0.031007916 0.005474900 -0.004728684 0.006743914 -0.004060746 -0.001305725 0.006260570 0.002376217 -0.002247306 0.004021153 -0.000967220 0.008763475 -0.018812461 0.010306140 0.014925840 -0.018133049 -0.018537572 0.001298248 -0.018945255 0.008300880 0.006051636 -0.013469132 -0.012410390 0.021607312 -0.007431478 -0.006135366 -0.004885044 0.011906654 0.051387329 -0.013074648 0.004023755 0.013462902 0.004211406 -0.014182422 0.004970739 0.011345007 0.013391110 -0.001071401 -0.000907255 -0.013296897 0.001681787 0.005932842 0.012808910 -0.003767789 0.002057106 -0.005902413 0.000332595 -0.042575202 0.000522310 -0.009319628 0.002625512 0.002490829 0.007611284 0.002979312 -0.004817703 -0.004779467 0.000055885 -0.009766880 0.003003524 0.002605319 -0.006684153 -0.007370653 0.005243844 0.001601727 -0.004140014 0.002786582 -0.000703776 0.008267869 0.000761671 0.003015062 0.008381906 -0.007353545 0.001341641 -0.000177890 -0.002137221 -0.000899927 -0.007806320 -0.001180213 0.007537994 0.000150476 -0.011809719 0.009581001 0.000799791 0.002451978 0.003331163 0.006928628 0.004561326 0.006999265 -0.001708007 -0.011529471 0.010442210 -0.000054336 -0.004530532 -0.003900873 0.002822858 0.002312547 -0.003640687 0.002843675 0.003459603 -0.001763057 -0.002958125 -0.002578514 -0.001727843 -0.005560662 0.005330692 0.005418360 0.005993018 0.002750021 -0.004214597 0.007969653 -0.005927307 0.000992394 -0.001609177 -0.004693745 -0.003032272 0.000200524 -0.002834735 0.004451883 -0.001803611 0.004148648 -0.003652521 0.001619468 0.004592866 0.003917155 -0.000329787 0.058400309 0.012992665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1221.79390135771 -1221.79393490784 -0.000033550125 -1221.79408761598 -0.000152708139 -1221.79409059562 -0.000002979644 -1221.79409043319 0.000000162435 -1221.79409449893 -0.000004065746 -1221.79409492430 -0.000000425367 -1221.79409495840 -0.000000034096 -1221.79409495853 -0.000000000130 -1221.79409495870 -0.000000000172 -1221.79409495868 0.000000000017 -1221.79409496 11 1.215846525716e+03 -7.423604003854e+03 2.703263360549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.304219 -24.303398 -24.296385 -18.732114 -14.036629 -13.988519 -10.151573 -10.000953 -9.951324 -9.940643 -9.936857 -9.935414 -9.935390 -9.934374 -9.932561 -9.931754 -9.928773 -9.920575 -9.914527 -9.899597 -9.899115 -9.897984 -9.897598 -9.896676 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0.19148 1.17430 0.81425 0.72211 0.63395 0.90000 0.85076 0.90320 0.14538 0.06346 0.18390 1.17429 0.81425 0.72248 0.63047 0.85064 0.89905 0.90612 0.06551 0.14425 0.18751 1.17435 0.81419 0.73250 0.62715 0.90469 0.81785 0.89914 0.19570 0.05337 0.16234 1.17433 0.81417 0.73014 0.64758 0.93471 0.87844 0.81680 0.19268 0.09381 0.08624 1.17432 0.81424 0.72527 0.61947 0.90524 0.88253 0.86252 0.19282 0.14066 0.12695 1.17431 0.81421 0.72574 0.62628 0.91348 0.86462 0.87298 0.20869 0.11142 0.14997 1.17422 0.81433 0.73185 0.72975 0.95872 0.96060 0.77864 0.21822 0.21170 0.09680 1.17449 0.81396 0.78518 0.27795 0.88841 0.76825 0.84561 0.10506 0.18836 0.04855 1.17439 0.81385 0.75706 0.45962 0.90749 0.87764 0.80699 -0.06957 -0.12681 0.12681 1.17437 0.81395 0.75224 0.55819 0.93629 0.88174 0.79713 0.09300 0.10204 0.20484 1.17439 0.81398 0.75414 0.56788 0.91236 0.89611 0.80032 0.03185 0.22076 0.19831 1.17438 0.81401 0.75193 0.56651 0.91420 0.90268 0.79649 0.02932 0.19205 0.22084 1.17438 0.81402 0.75293 0.56584 0.94743 0.86837 0.79660 0.14154 0.09334 0.18569 1.17429 0.81408 0.75594 0.39907 0.86849 0.90379 0.85746 -0.12967 -0.06401 0.12059 1.17490 0.81369 0.81517 0.36251 0.88634 0.70179 0.69127 0.10891 0.09946 0.08784 0.51806 0.28482 0.50927 0.22145 0.51500 0.28200 0.51342 0.27862 0.51307 0.26025 0.51442 0.29984 0.51341 0.29694 0.51423 0.28314 0.51289 0.28184 0.51453 0.28252 0.51514 0.29942 0.51771 0.26805 0.51735 0.22496 0.51455 0.29700 0.51557 0.26946 0.51658 0.25976 0.51581 0.26129 0.51446 0.27509 0.51174 0.23697 0.50950 0.23493 0.51306 0.25383 0.51346 0.22425 0.51142 0.21777 0.51190 0.22448 0.51162 0.22486 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 F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.167108 -0.165094 -0.168242 -0.282875 -0.148058 -0.126255 -0.010000 -0.069770 -0.458918 -0.443745 -0.391305 -0.394571 -0.381279 -0.368905 -0.444020 -0.461694 -0.674827 0.104192 0.272534 -0.313797 -0.370091 -0.362401 -0.340147 0.299968 0.258136 0.197119 0.269279 0.202998 0.207959 0.226678 0.185747 0.189658 0.202628 0.205266 0.202949 0.185440 0.214240 0.257687 0.188444 0.214965 0.223660 0.222895 0.210453 0.251294 0.255564 0.233115 0.262291 0.270812 0.263616 0.263515 0.00000 -2.21771704e+00 1.28426194e-01 1.17908990e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6369 0.3264 2.9969 6.3924 -162.6856 -142.4616 -152.8542 6.7260 -5.1161 1.7661 -10.0184 10.2055 -0.1871 6.7260 -5.1161 1.7661 -115.9917 2.5547 23.6754 23.0528 46.8272 -20.6002 28.7033 -5.9606 3.6439 -15.3345 -12584.3958 -2809.9033 -886.9065 696.6883 123.9340 515.6269 65.4876 185.6869 95.2586 -2355.7994 -2089.5859 -610.3684 -12.8813 57.0161 170.8720 0 -1221.794095 5.15E-9 1.967E-5 -7.448456,7.5875495,-0.1390935,5.0006154,-3.8036984,1.3130305 C01 [X(C19H25F3N2O1)] -2.217717 0.1284262 1.1790899 @ 0.000002605 0.000015233 -0.000003765 -0.000020846 -0.000000914 -0.000001375 0.000020171 -0.000022947 0.000001965 0.000003124 0.000030148 0.000007279 -0.000023553 -0.000031573 -0.000011186 -0.000036656 0.000024052 -0.000038891 0.000040286 0.000004040 0.000022684 0.000028997 0.000001895 0.000006239 0.000010930 0.000014636 -0.000014080 -0.000015820 -0.000014671 -0.000003748 -0.000008340 0.000015271 -0.000006040 0.000014957 0.000001823 0.000001881 0.000052253 0.000032816 -0.000031553 -0.000039010 0.000028426 0.000051318 -0.000033896 0.000039187 -0.000034858 0.000025962 -0.000022211 0.000054553 0.000018600 0.000015287 0.000003064 -0.000032432 -0.000097168 -0.000007512 0.000012520 0.000021100 0.000004020 -0.000015944 -0.000004095 0.000013687 0.000005492 -0.000002927 0.000008688 -0.000006946 -0.000004023 0.000022905 0.000005281 -0.000011054 -0.000010985 -0.000021273 -0.000036137 -0.000050568 0.000031200 -0.000035786 0.000021089 -0.000006404 0.000008292 0.000004198 -0.000000124 -0.000002736 -0.000004827 0.000001253 -0.000003927 0.000004541 -0.000005858 0.000010945 0.000006415 0.000006807 0.000008408 -0.000002185 0.000014532 0.000002662 -0.000001548 -0.000000035 0.000010117 0.000004245 0.000004824 0.000016852 -0.000000391 0.000003257 0.000006935 -0.000002918 0.000007290 0.000011202 0.000001429 -0.000022089 0.000010678 0.000007142 -0.000029534 0.000003047 0.000007944 -0.000011306 0.000009468 -0.000006468 -0.000008479 0.000007470 -0.000014258 0.000008556 -0.000013158 0.000028676 -0.000004113 0.000006247 0.000006241 -0.000001691 -0.000021798 -0.000019962 -0.000002668 0.000005011 -0.000003475 0.000015962 0.000001670 0.000000840 0.000000157 -0.000002756 0.000015509 0.000011843 -0.000013847 -0.000005413 -0.000002139 0.000001851 -0.000002670 0.000007972 -0.000003273 0.000003249 -0.000010450 -0.000001503 -0.000009430 0.000004776 -0.000018264 -0.000021695 329.21130959999977 AuxInfo=1/0/N:17,12,11,15,16,10,9,20,21,22,23,13,14,19,24,8,7,18,25,1,2,3,6,5,4/E:(4,5)(8,9)(10,11)(12,13)(20,21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,18.3,25.1/rA:50FFFO1NNCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s5;s5;s13;s14s15;s6;s4s6;s18;s19;s19;s20;s21;s22s23;s1s2s3s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000132403 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H25F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.21130959999977 0 1 AuxInfo=1/0/N:17,12,11,15,16,10,9,20,21,22,23,13,14,19,24,8,7,18,25,1,2,3,6,5,4/E:(4,5)(8,9)(10,11)(12,13)(20,21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,18.3,25.1/rA:50FFFO1NNCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s5;s5;s13;s14s15;s6;s4s6;s18;s19;s19;s20;s21;s22s23;s1s2s3s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16177.inp" -scrdir="/scratch/" chk=000132403-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 000132403 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 19 19 19 16 14 14 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 18.9984033 18.9984033 18.9984033 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 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 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000701 0.000135 0.076293 0.024109 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.948468e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2282.7000318155 300 700 300 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.21130959999977 AuxInfo=1/0/N:17,12,11,15,16,10,9,20,21,22,23,13,14,19,24,8,7,18,25,1,2,3,6,5,4/E:(4,5)(8,9)(10,11)(12,13)(20,21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,18.3,25.1/rA:50FFFO1NNCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s5;s5;s13;s14s15;s6;s4s6;s18;s19;s19;s20;s21;s22s23;s1s2s3s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272952 0.000000 2.264575 2.263394 0.000000 7.219323 6.955350 7.300110 0.000000 8.458097 9.257916 8.930039 4.168331 0.000000 7.297417 7.530079 7.164404 2.335414 2.872757 0.000000 9.235748 9.792500 9.386909 4.054423 1.480487 2.524886 0.000000 8.696052 8.916233 8.645749 2.779317 2.503372 1.487603 1.557061 0.000000 10.707252 11.191395 10.895872 4.946471 2.578197 3.871027 1.562070 2.530760 0.000000 9.743902 9.758032 9.384201 3.641878 3.871929 2.514698 2.565741 1.549992 2.973916 0.000000 11.586074 11.887046 11.504400 5.490146 3.919698 4.381122 2.568437 2.976832 1.547107 2.550558 0.000000 11.151321 11.171462 10.893749 4.650825 4.414082 3.877607 3.011086 2.553359 2.549054 1.546852 1.545895 0.000000 9.072420 10.158042 9.681105 5.626744 1.485036 4.205398 2.523709 3.867347 3.215967 5.067551 4.583856 5.439015 0.000000 8.404423 9.117045 9.145044 3.892757 1.485975 3.483509 2.554504 3.116169 3.189131 4.582069 4.631204 4.980679 2.372163 0.000000 8.537780 9.802365 9.494837 5.989579 2.401063 4.966468 3.794238 4.884139 4.497608 6.269743 5.968978 6.716014 1.558468 2.461739 0.000000 7.911748 8.944985 8.966016 4.911872 2.361494 4.474288 3.778779 4.457283 4.514518 5.967704 6.009111 6.467529 2.478804 1.547176 1.566102 0.000000 7.082723 7.558585 6.756315 3.698416 3.277380 1.471679 3.002839 2.529567 4.482869 3.202369 4.904403 4.614112 4.242025 4.284114 5.085064 4.981180 0.000000 6.536453 6.518699 6.505041 1.279568 3.675234 1.385441 3.629420 2.460779 4.843484 3.445295 5.423012 4.729357 5.062918 3.777645 5.489822 4.641220 2.531363 0.000000 5.066917 5.066440 5.017058 2.405186 4.586925 2.496578 4.823232 3.849799 6.180859 4.794097 6.822070 6.172415 5.788730 4.677844 5.957614 5.128246 2.964530 1.512447 0.000000 4.220562 4.834134 4.522300 3.548756 4.483981 3.117959 5.063323 4.487055 6.533923 5.617313 7.366927 6.977793 5.404291 4.641099 5.338620 4.676542 3.125324 2.562167 1.418497 0.000000 4.843327 4.230028 4.496840 2.954490 5.954091 3.650884 6.082466 4.924179 7.356845 5.623925 7.857084 7.000621 7.194836 5.941331 7.330321 6.404866 4.120764 2.517670 1.417570 2.447515 0.000000 2.825737 3.681935 3.302333 4.723654 5.782250 4.487660 6.442079 5.886867 7.925462 6.960653 8.763849 8.356049 6.556726 5.879358 6.300407 5.673656 4.326242 3.849802 2.454341 1.408933 2.827040 0.000000 3.698921 2.845740 3.260225 4.297374 6.988399 4.870175 7.270912 6.224942 8.617549 6.960450 9.177569 8.371149 8.101187 6.959807 8.066347 7.176197 5.086058 3.819846 2.453127 2.827670 1.407451 2.456019 0.000000 2.432099 2.431978 2.437040 5.023619 6.912131 5.204110 7.420692 6.626611 8.863169 7.537696 9.576623 8.968906 7.821762 6.930358 7.614968 6.858236 5.165776 4.336043 2.827460 2.440414 2.440333 1.414185 1.416046 0.000000 1.416236 1.416119 1.428639 6.493988 8.277620 6.672947 8.852825 8.109529 10.317316 9.002283 11.046064 10.451053 9.078165 8.285782 8.754158 8.054037 6.512353 5.836080 4.326716 3.813554 3.811964 2.522853 2.521953 1.500271 0.000000 9.384691 10.038539 9.381228 4.788895 2.084778 2.829986 1.112567 2.179197 2.164053 2.769722 2.757064 3.324480 2.668204 3.450335 4.107773 4.430299 2.750208 4.135981 5.165900 5.285965 6.434888 6.603656 7.552927 7.621545 9.002417 0.000000 8.809356 8.901665 8.911793 2.231939 2.812100 2.072987 2.183286 1.106177 2.750507 2.155238 3.323067 2.773014 4.250555 2.863545 5.045322 4.313977 3.408918 2.436963 3.925455 4.691697 4.885347 6.075829 6.227665 6.728603 8.226191 3.089753 0.000000 11.223563 11.887545 11.518082 5.899098 2.809813 4.702238 2.196506 3.498034 1.107079 3.986375 2.189616 3.510068 2.897700 3.469126 4.206432 4.536909 5.115500 5.718107 6.960189 7.133617 8.212032 8.486388 9.412987 9.530836 10.946291 2.513008 3.764217 0.000000 10.790293 11.176914 11.105733 4.672569 2.867002 4.142062 2.195618 2.782694 1.108750 3.363510 2.180456 2.814874 3.647471 2.924960 4.645223 4.348066 5.038628 4.839780 6.231252 6.671726 7.336947 8.060530 8.622249 8.937000 10.404920 3.086789 2.540164 1.781518 0.000000 9.571633 9.335270 9.073228 3.304608 4.667927 2.715146 3.513400 2.173517 3.966266 1.105725 3.511870 2.193298 5.972984 5.198193 7.054424 6.575427 3.532305 3.273128 4.563641 5.606465 5.137712 6.878243 6.494656 7.252769 8.702392 3.780654 2.467620 5.022312 4.168241 0.000000 9.827698 9.939639 9.312908 4.415195 4.166161 2.797710 2.844907 2.195206 3.403603 1.109894 2.839323 2.178915 5.174368 5.153527 6.484496 6.410420 2.939397 3.938399 5.088875 5.773724 5.944326 7.059131 7.191534 7.675742 9.086919 2.592077 3.084033 4.243806 4.063568 1.784597 0.000000 11.726916 12.120417 11.530627 6.092395 4.197002 4.608353 2.832576 3.395872 2.182709 2.835840 1.110210 2.181968 4.660118 5.185610 6.162912 6.435712 4.796516 5.814487 7.104372 7.548932 8.172471 8.908526 9.438880 9.763161 11.194531 2.561377 4.020293 2.510124 3.095227 3.852303 2.673842 0.000000 12.610419 12.889372 12.575636 6.318757 4.751842 5.426441 3.528988 3.979514 2.189280 3.512550 1.107021 2.191207 5.278452 5.293970 6.612031 6.660995 6.007381 6.388651 7.824894 8.391892 8.831013 9.795702 10.172936 10.602906 12.081330 3.769586 4.140534 2.520661 2.509964 4.356615 3.847738 1.778845 0.000000 11.276284 11.186767 11.133145 4.379611 4.658935 4.178813 3.438168 2.834337 2.830595 2.179722 2.179827 1.108946 5.779718 4.891116 6.897411 6.432823 5.186082 4.753794 6.253976 7.151968 6.998023 8.528824 8.398021 9.076145 10.572509 4.031939 2.598791 3.833136 2.643626 2.491817 3.090380 3.093883 2.500180 0.000000 11.918348 11.835207 11.489919 5.463090 5.452131 4.692182 4.007912 3.512401 3.512621 2.186899 2.193061 1.106796 6.415491 6.082627 7.751118 7.559482 5.286191 5.536430 6.928516 7.799055 7.642866 9.144060 9.005172 9.677318 11.139059 4.130771 3.786735 4.356345 3.830839 2.543784 2.487671 2.503448 2.541082 1.778967 0.000000 10.170507 11.214213 10.776564 6.263926 2.174526 4.938709 2.800270 4.291806 2.911014 5.317627 4.270606 5.370758 1.117860 2.837682 2.200053 3.112347 5.074302 5.844089 6.724793 6.452233 8.110129 7.640894 9.089279 8.880060 10.162451 2.972570 4.601884 2.252450 3.329894 6.301931 5.458461 4.372544 4.766492 5.683280 6.310781 0.000000 9.024281 10.204259 9.483585 6.105394 2.137679 4.337628 2.852991 4.173296 3.710219 5.216010 4.848384 5.714652 1.106443 3.327145 2.236753 3.355205 3.993829 5.347148 5.942149 5.452505 7.354118 6.534630 8.191448 7.832015 9.031599 2.545615 4.789840 3.370061 4.375873 6.145811 5.085997 4.671360 5.618273 6.236642 6.592614 1.792687 0.000000 7.905141 8.386180 8.585461 2.893904 2.148048 3.033297 2.871263 2.837803 3.604618 4.316432 4.858309 4.860583 3.345070 1.103276 3.414723 2.222521 4.106826 2.978882 3.927611 4.123780 5.077410 5.378168 6.148343 6.272107 7.667786 3.841888 2.324463 4.154260 3.206626 4.716038 5.019924 5.503019 5.565232 4.640150 5.947731 3.879557 4.178416 0.000000 9.464268 10.114533 10.226475 4.492408 2.175442 4.278421 2.881526 3.564291 2.925501 4.849895 4.397258 4.898177 2.774673 1.118162 2.941942 2.196890 5.164444 4.600736 5.645152 5.721953 6.844600 6.966712 7.923072 7.973492 9.339217 3.852304 3.152748 3.084568 2.386603 5.514053 5.513239 5.087027 4.847488 4.672906 5.992652 2.794978 3.836304 1.796414 0.000000 9.451435 10.773031 10.515392 6.905347 3.260138 5.980601 4.538667 5.742454 4.940546 7.072761 6.431269 7.334154 2.205033 3.148175 1.104028 2.225038 6.134958 6.505238 7.020875 6.408307 8.378439 7.328105 9.110764 8.642656 9.745047 4.860225 5.834758 4.447963 5.017359 7.906284 7.310742 6.643975 6.926878 7.470355 8.361127 2.338197 2.878381 4.167217 3.283955 0.000000 7.925710 9.382316 8.928879 6.387977 3.042998 5.226939 4.423614 5.418649 5.340594 6.802192 6.737292 7.423755 2.213115 3.288518 1.103385 2.212171 5.095299 5.720865 5.927605 5.076415 7.287822 5.860066 7.862209 7.236412 8.256459 4.551000 5.694165 5.079039 5.594072 7.546691 6.896921 6.812701 7.462686 7.688512 8.428593 3.023557 2.408751 4.084309 3.950620 1.779575 0.000000 6.819615 7.904344 7.948952 4.630522 2.822726 4.283697 4.216823 4.625313 5.212182 6.170950 6.623811 6.897606 3.132296 2.181867 2.207583 1.104070 4.711868 4.242302 4.426751 3.803112 5.660013 4.673113 6.289468 5.866395 7.006360 4.793122 4.516916 5.367781 5.094170 6.653510 6.574729 7.006709 7.379748 6.885605 7.971528 3.977459 3.778167 2.421673 3.073200 3.019971 2.351732 0.000000 8.439697 9.456669 9.675263 5.510894 3.318267 5.414361 4.648984 5.299350 5.139375 6.788745 6.661909 7.146248 3.329533 2.210621 2.236054 1.103775 6.037838 5.437915 5.918725 5.501935 7.101885 6.403522 7.834082 7.524237 8.662705 5.385392 4.983709 5.096446 4.785639 7.364546 7.324948 7.187313 7.187812 6.978406 8.250263 3.713047 4.276416 2.764265 2.421370 2.408283 2.900572 1.784280 0.000000 6.263844 6.673487 5.737715 3.920360 4.199310 2.124407 4.074183 3.446691 5.560277 4.026796 5.949157 5.520857 5.126568 5.060530 5.777131 5.593145 1.099767 2.667814 2.542697 2.636596 3.510402 3.619765 4.289269 4.328886 5.607492 3.840919 4.193642 6.206443 6.057735 4.114759 3.745905 5.833460 7.052023 6.047443 6.119626 6.039736 4.834541 4.759797 6.019370 6.862626 5.632378 5.125432 6.632052 0.000000 7.079600 7.872125 7.003994 4.307385 2.747514 2.131299 2.843109 2.937197 4.377697 3.850586 5.043169 5.079649 3.416262 3.900200 4.210407 4.350867 1.105879 3.162466 3.483236 3.218385 4.781814 4.371007 5.619562 5.444542 6.723040 2.477710 3.798454 4.796160 4.995994 4.388052 3.576830 4.876947 6.118574 5.666315 5.837465 4.334558 3.038993 3.975580 4.824703 5.254112 4.117156 4.115393 5.447363 1.798456 0.000000 8.024707 8.415889 7.489265 4.347735 3.795571 2.116026 3.124972 2.694661 4.414797 2.829110 4.508512 4.199985 4.661840 4.956267 5.740445 5.789824 1.105155 3.314914 3.898004 4.186443 4.901646 5.327236 5.897268 6.074538 7.384155 2.600870 3.726324 5.046051 5.122960 3.228567 2.218260 4.215197 5.608527 4.955320 4.694328 5.336265 4.295661 4.855861 5.699972 6.726732 5.808182 5.655652 6.846871 1.781753 1.797609 0.000000 4.868581 5.793322 5.351450 3.813971 3.638728 2.935995 4.403424 4.150041 5.893844 5.418053 6.854667 6.687771 4.401072 3.912837 4.307798 3.816447 2.813277 2.780949 2.179779 1.095385 3.439828 2.172629 3.922843 3.433463 4.693129 4.584850 4.445596 6.368096 6.097346 5.622440 5.533003 6.994333 7.868604 6.922047 7.571602 5.478609 4.424818 3.623597 5.026559 5.386348 4.006717 2.987563 4.726681 2.630297 2.552239 3.907372 0.000000 5.810528 4.890966 5.323153 2.754756 6.347778 3.864551 6.275627 4.939083 7.403630 5.420022 7.748369 6.718478 7.694185 6.286734 7.944643 6.952694 4.544953 2.693550 2.169433 3.433178 1.094074 3.920351 2.177786 3.436964 4.697329 6.691287 4.785989 8.347776 7.313353 4.752726 5.837228 8.132859 8.666738 6.623837 7.273799 8.521890 7.913205 5.340232 7.075336 8.969624 8.023851 6.318908 7.607989 4.053120 5.350806 5.172204 4.335503 0.000000 2.496041 4.011563 3.411029 5.642001 6.081716 5.210444 6.901364 6.561774 8.399684 7.706817 9.331489 9.072417 6.629026 6.207380 6.208169 5.743606 4.881344 4.734624 3.447072 2.177115 3.920916 1.094152 3.445977 2.178339 2.732917 6.993235 6.803054 8.841863 8.579254 7.734798 7.741764 9.419433 10.360638 9.290446 9.891480 7.737887 6.534692 5.862619 7.308673 7.181534 5.600985 4.701388 6.443116 4.224587 4.699369 5.878647 2.506556 5.013903 0.000000 4.039719 2.537018 3.334692 5.004652 8.016631 5.786062 8.230960 7.092589 9.530494 7.705517 10.010503 9.096607 9.166740 7.945003 9.136724 8.198084 6.038309 4.692145 3.445893 3.921862 2.176006 3.445949 1.094256 2.180247 2.730730 8.525121 7.043025 10.370494 9.498258 7.122623 7.952562 10.292154 10.985322 9.077517 9.662331 10.138256 9.267479 7.079747 8.869556 10.172810 8.945646 7.314931 8.810641 5.214305 6.643930 6.770958 5.016952 2.516501 4.347442 0.000000 C19H25F3N2O 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 0 329.21130959999977 AuxInfo=1/0/N:17,12,11,15,16,10,9,20,21,22,23,13,14,19,24,8,7,18,25,1,2,3,6,5,4/E:(4,5)(8,9)(10,11)(12,13)(20,21,22)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,18.3,25.1/rA:50FFFO1NNCCCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s5;s5;s13;s14s15;s6;s4s6;s18;s19;s19;s20;s21;s22s23;s1s2s3s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4104325 0.0964419 0.0850515 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= 20100 NPrTT= 102075 LenC2= 16724 LenP2D= 51850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.41D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 284 284 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1221.30270234572 -1221.34541682895 -0.042714483233 -1221.28607319776 0.059343631189 -1220.70644055228 0.579632645484 -1220.70695771335 -0.000517161071 -1221.11323639275 -0.406278679394 -1221.31121718959 -0.197980796845 -1221.74268642282 -0.431469233230 -1221.64040677848 0.102279644340 -1221.78751939081 -0.147112612328 -1221.79307770467 -0.005558313864 -1221.79404252319 -0.000964818521 -1221.79410593295 -0.000063409760 -1221.79411024547 -0.000004312519 -1221.79411098781 -0.000000742334 -1221.79411119008 -0.000000202277 -1221.79411120384 -0.000000013762 -1221.79411120615 -0.000000002301 -1221.79411120638 -0.000000000230 -1221.79411120639 -0.000000000015 -1221.79411121 20 1.215846350585e+03 -7.423603735612e+03 2.703263242005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.81D+02 1.03D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.03D+02 2.65D+00. 150 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 3.39D-01 6.25D-02. 150 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.80D-04 2.27D-03. 89 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 3.64D-08 2.20D-05. 7 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.55D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.06D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 699 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.504 -9.694 208.624 5.754 14.417 167.257 430.957 -9.640 356.836 5.741 58.363 340.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9049.700S 2017-07-15T12:27:24.000+02:00 -24.30423 -24.30340 -24.29638 -18.73212 -14.03661 -13.98853 -10.15158 -10.00095 -9.95133 -9.94065 -9.93686 -9.93542 -9.93539 -9.93438 -9.93256 -9.93176 -9.92878 -9.92058 -9.91452 -9.89961 -9.89912 -9.89799 -9.89759 -9.89669 -9.89500 -1.18556 -1.11255 -1.10395 -0.94492 -0.86230 -0.84269 -0.81151 -0.75700 -0.73644 -0.70666 -0.70356 -0.68057 -0.65672 -0.65580 -0.65271 -0.63994 -0.58686 -0.57926 -0.56648 -0.55810 -0.52550 -0.51616 -0.51534 -0.51252 -0.51187 -0.50867 -0.49350 -0.47398 -0.45533 -0.43813 -0.43282 -0.43188 -0.42020 -0.41111 -0.40493 -0.40230 -0.39872 -0.39008 -0.38742 -0.38651 -0.38450 -0.38026 -0.36723 -0.36165 -0.35770 -0.35661 -0.35316 -0.34860 -0.34618 -0.34138 -0.34010 -0.33708 -0.33380 -0.32788 -0.32656 -0.31893 -0.30856 -0.30605 -0.30116 -0.29545 -0.28870 -0.28416 -0.27977 -0.27277 -0.25532 -0.25265 -0.20660 -0.20097 -0.16338 -0.08904 -0.06194 -0.01837 0.03283 0.04174 0.04312 0.05379 0.06493 0.07578 0.08047 0.08584 0.08747 0.09137 0.09903 0.09986 0.10495 0.10698 0.11141 0.11975 0.12315 0.13174 0.13539 0.13889 0.14030 0.14214 0.14545 0.15153 0.15502 0.15777 0.15837 0.16818 0.17036 0.17259 0.17452 0.18131 0.18717 0.19049 0.19948 0.20435 0.20890 0.21089 0.21670 0.22129 0.22540 0.23172 0.23337 0.23984 0.24429 0.25135 0.25430 0.25575 0.26191 0.26446 0.27535 0.27928 0.28257 0.28760 0.28843 0.29445 0.29962 0.30285 0.30634 0.31500 0.32101 0.33041 0.33272 0.33944 0.34121 0.34539 0.35400 0.35651 0.36182 0.36498 0.36823 0.37731 0.38280 0.39084 0.39787 0.40240 0.40277 0.41141 0.41939 0.42069 0.43095 0.43139 0.43673 0.44063 0.44838 0.45195 0.46045 0.47008 0.47727 0.47944 0.49191 0.49649 0.50243 0.50889 0.52911 0.53658 0.53816 0.55185 0.56823 0.57639 0.59356 0.60403 0.61958 0.62698 0.64937 0.65139 0.67633 0.68291 0.70042 0.72217 0.74003 0.74686 0.75442 0.76608 0.77732 0.79475 0.80475 0.81604 0.84967 0.85097 0.86555 0.87399 0.88127 0.88840 0.91824 0.92439 0.92918 0.93645 0.93744 0.95268 0.95352 0.96209 0.97760 0.97949 1.00110 1.01227 1.01398 1.02983 1.03584 1.04283 1.04958 1.05917 1.06395 1.08211 1.08419 1.09574 1.09945 1.10797 1.11795 1.12192 1.13454 1.14064 1.15750 1.16709 1.17311 1.18527 1.19791 1.20046 1.21619 1.22555 1.23997 1.24583 1.25808 1.26857 1.27929 1.33347 1.37724 1.39601 1.44297 1.45408 1.47756 1.52468 1.58346 1.63609 1.76759 1.80135 1.84649 2.17688 22.24093 22.40116 22.46466 22.50492 22.52213 22.55353 22.56300 22.58000 22.59658 22.60103 22.61280 22.63681 22.64125 22.67151 22.68241 22.68962 22.69709 22.71090 22.76627 31.53827 31.58101 41.58208 52.91073 52.93099 53.05979 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 F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.167116 -0.165080 -0.168227 -0.282888 -0.148076 -0.126192 -0.009742 -0.069993 -0.458992 -0.444022 -0.391408 -0.394349 -0.381375 -0.368805 -0.443959 -0.461694 -0.675024 0.104390 0.272233 -0.313563 -0.370038 -0.362450 -0.339942 0.299787 0.258081 0.197035 0.269360 0.203022 0.208011 0.226724 0.185814 0.189680 0.202651 0.205221 0.202905 0.185452 0.214271 0.257698 0.188410 0.214953 0.223641 0.222889 0.210433 0.251344 0.255600 0.233151 0.262248 0.270804 0.263642 0.263486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F F O N N C C C C C C C C C C C C C C C C C C C -0.167116 -0.165080 -0.168227 -0.282888 -0.148076 -0.126192 0.187293 0.199367 -0.047958 -0.031484 0.000923 0.013777 0.018348 0.077304 -0.005366 -0.028372 0.065070 0.104390 0.272233 -0.051315 -0.099234 -0.098808 -0.076456 0.299787 0.258081 0.00000 2.25226734e+00 2.40084519e-01 1.09369106e+00 2.85504310e+02 -9.69405203e+00 2.08623882e+02 5.75379013e+00 1.44171277e+01 1.67257401e+02 -22.6675 -13.7820 -5.6920 -1.0934 -0.0003 0.0003 0.0004 6.8922 17.1451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.8197 -1.6404 16.7939 22.0642 38.6538 55.7791 59.4076 76.5939 93.3473 105.5241 126.7766 147.4655 156.8100 165.0944 192.9368 220.0435 221.3142 237.3630 242.4523 287.7152 296.8946 306.7918 319.6739 359.6079 368.4214 403.9168 404.4026 420.9961 435.8491 440.4144 466.9593 481.1204 492.8280 514.7453 556.8685 609.2402 617.1921 622.7151 627.6052 679.5411 684.0380 697.1312 750.2585 755.7173 763.7076 785.5529 829.1578 841.7441 852.1155 858.2541 860.5797 870.4558 879.7684 896.5060 924.0998 956.7278 962.8691 971.7453 972.3396 981.9562 986.7835 987.3031 996.2103 1022.5922 1028.4735 1042.2988 1055.7155 1057.3488 1061.9862 1092.9087 1099.8635 1101.5318 1109.2742 1111.8273 1129.6791 1135.6212 1153.6039 1183.9597 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