Gaussian 09 GINC-KIMIK2029 CBGUSER 000172466 EM64L-G09RevD.01 24-Sep-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 335.67919999999975 0 1 AuxInfo=1/0/N:10,22,25,8,9,18,20,24,19,6,7,11,12,17,23,21,14,13,16,15,1,4,5,3,2/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:48ClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s5;s5;s2s13;s3s14;s13;s14;s15;s16;s1s17;s18;s2s3;s19s21;s20s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s23;s23;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8275.inp" -scrdir="/scratch/" chk=000172466.chk nprocshared=4 mem=7500MB #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 000172466 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 35 16 16 14 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 34.9688527 15.9949146 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 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 21 15 23 16 23 6 7 11 12 13 14 8 26 27 9 28 29 10 30 31 10 32 33 34 35 12 36 37 38 39 15 17 16 18 19 20 21 40 22 41 24 42 25 43 24 25 46 44 45 47 48 1.7216 1.3728 1.435 1.373 1.4363 1.4698 1.4696 1.4627 1.4732 1.4209 1.4238 1.5294 1.0979 1.0922 1.5297 1.0968 1.0981 1.5245 1.0961 1.0976 1.5243 1.0975 1.0958 1.0956 1.0969 1.5232 1.099 1.0952 1.0973 1.0889 1.405 1.4094 1.4127 1.4157 1.3996 1.4062 1.3983 1.0891 1.4016 1.086 1.3906 1.0865 1.3869 1.0872 1.3914 1.3857 1.0864 1.0973 1.0979 1.0867 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 6 6 7 12 12 13 4 4 4 8 8 26 4 4 4 9 9 28 6 6 6 10 10 30 7 7 7 10 10 32 8 8 8 9 9 34 4 4 4 12 12 36 5 5 5 11 11 38 5 5 15 5 5 16 2 2 13 3 3 14 13 13 21 14 14 22 15 15 24 16 16 25 1 1 17 18 18 25 2 2 2 3 3 44 19 19 21 20 20 22 2 3 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 23 23 7 11 11 13 14 14 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 15 17 17 16 18 18 13 19 19 14 20 20 21 40 40 22 41 41 24 42 42 25 43 43 17 24 24 25 46 46 3 44 45 44 45 45 21 47 47 22 48 48 108.4489 109.8626 111.1891 110.4695 110.4756 112.8438 117.6391 129.517 111.141 111.1208 112.5381 109.7806 104.2136 107.7758 111.1519 109.8558 110.8453 108.0178 109.5704 107.2808 111.3399 109.7912 109.6261 109.6218 109.4131 106.9461 111.3164 109.5543 109.7429 109.4593 109.7108 106.9561 110.4576 110.0966 109.4989 110.0988 109.4989 107.1257 110.3715 110.7109 109.1867 109.9063 110.5975 105.9816 109.6242 111.8212 109.8851 112.4984 109.6355 103.1924 122.5123 120.6636 116.813 123.8756 121.134 114.9584 120.0175 117.9733 121.9906 122.7347 114.7524 122.4618 121.5229 120.1209 118.3211 122.7988 122.4782 114.722 119.7504 120.4745 119.7722 120.3875 120.1995 119.4111 119.9043 119.9288 120.1663 120.2311 119.7713 119.9954 114.82 108.9852 108.1277 107.66 110.6516 106.2503 119.7217 119.33 120.9479 119.1404 120.4239 120.4355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 15 15 15 23 23 16 16 16 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 13 14 14 14 12 12 14 14 12 12 13 13 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 5 5 17 17 5 5 15 15 5 5 18 18 5 5 16 16 2 2 13 13 3 3 14 14 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 1 1 17 17 18 18 46 46 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 23 23 23 16 16 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 13 19 3 44 45 14 20 2 44 45 8 26 27 8 26 27 9 28 29 9 28 29 12 36 37 12 36 37 11 38 39 11 38 39 15 17 15 17 16 18 16 18 10 30 31 10 30 31 10 30 31 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 5 38 39 5 38 39 5 38 39 2 19 2 19 21 40 21 40 3 20 3 20 22 41 22 41 24 42 24 42 25 43 25 43 1 24 1 24 25 46 25 46 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20 48 -88.9609 92.5757 46.8699 -73.9661 170.9453 -82.7384 99.8047 71.4298 -167.0095 -51.2983 58.9514 -63.6195 175.4066 -178.0129 59.4163 -61.5576 -58.9656 -178.4602 63.1508 178.0022 58.5076 -59.8814 61.632 -60.2847 -176.5948 -174.9181 63.1652 -53.1448 98.7756 -135.7473 -21.778 -81.3238 44.1533 158.1226 -129.0698 49.677 51.0443 -130.2089 -177.9078 -0.0677 1.9735 179.8136 -55.8017 -177.3857 65.4079 67.54 -54.0439 -171.2503 -177.2602 61.1559 -56.0505 55.8183 -65.3857 177.4663 176.4035 55.1995 -61.9485 -67.0351 171.7609 54.6129 52.3318 174.1375 -68.3337 174.0143 -64.18 53.3488 -69.0021 52.8035 170.3323 -52.3263 -174.1306 68.3393 68.9332 -52.8711 -170.4012 -173.9929 64.2028 -53.3273 178.8345 53.7472 -60.4605 -58.775 176.1377 61.93 57.8991 -67.1882 178.6041 -1.846 176.5539 179.3619 -2.2383 -177.633 4.5585 1.1828 -176.6256 -0.8361 176.4266 -178.7969 -1.5342 -177.6296 1.9929 0.3925 -179.9851 -179.7114 -0.3327 1.8574 -178.7638 179.2215 -1.2827 1.7568 -178.7474 179.9555 0.2474 -2.1979 178.094 0.5553 -179.9927 -179.0941 0.3579 -0.3303 179.4287 -179.7135 0.0456 -0.7225 179.4307 179.7777 -0.0691 179.598 -0.1571 -0.694 179.5509 -0.3923 179.4545 -179.8431 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 101169 LenC2= 17170 LenP2D= 53077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.97D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00111 0.00260 0.00500 0.00562 0.00693 0.00750 0.01017 0.01450 0.01484 0.01794 0.01917 0.01945 0.01973 0.02041 0.02058 0.02084 0.02124 0.02138 0.02151 0.02166 0.02174 0.02178 0.02204 0.02228 0.02242 0.02258 0.02604 0.02679 0.03152 0.04034 0.04418 0.04562 0.04621 0.04831 0.04936 0.05038 0.05433 0.05603 0.05639 0.05959 0.06130 0.06745 0.06783 0.07733 0.07897 0.07919 0.08035 0.08351 0.08708 0.08946 0.09208 0.09249 0.09624 0.09799 0.11116 0.11941 0.12000 0.12315 0.12665 0.12886 0.14766 0.15328 0.15505 0.15941 0.15987 0.15991 0.16002 0.16023 0.16190 0.17266 0.18393 0.18889 0.19290 0.20523 0.21197 0.21558 0.21782 0.22218 0.22449 0.23095 0.24243 0.24377 0.24620 0.24944 0.25348 0.26588 0.27957 0.28697 0.28768 0.29330 0.29889 0.30637 0.32964 0.33333 0.33770 0.33790 0.33901 0.33954 0.33973 0.34034 0.34064 0.34089 0.34150 0.34160 0.34210 0.34323 0.34443 0.34639 0.34780 0.35029 0.35054 0.35128 0.35213 0.35228 0.35257 0.35387 0.35556 0.36223 0.36486 0.38129 0.39334 0.40073 0.40717 0.41084 0.41340 0.42975 0.43511 0.44863 0.45264 0.45685 0.46242 0.46587 0.47326 0.47787 0.48747 0.49378 0.56963 RFO step: Lambda=-3.60445941D-08. 1 2 0.00100381 0.00000046 0.00000021 0.00000002 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 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 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1.95861 1.94448 1.88259 1.91642 1.89938 1.85881 2.16267 2.06268 2.05062 2.18231 2.09067 2.00906 2.08217 2.08180 2.11890 2.12744 2.02118 2.13431 2.09827 2.08533 2.09940 2.13731 2.09402 2.05176 2.10854 2.07005 2.10443 2.11544 2.04802 2.11972 2.06942 2.07762 2.13613 2.11111 2.07298 2.09909 1.94510 1.92683 1.82355 1.82765 1.96734 1.97639 2.05317 2.11673 2.11326 2.05823 2.10784 2.11710 -1.49363 1.62157 0.84162 -1.18175 2.97106 -1.42943 1.73638 1.22198 -2.97790 -0.82204 1.02879 -1.08964 -3.13793 -3.00793 1.15682 -0.89147 -1.02753 -3.13717 1.09254 3.01370 0.90406 -1.14942 1.43938 -0.69021 -2.74972 -2.61511 1.53848 -0.52103 1.71476 -2.41135 -0.37722 -1.34216 0.81492 2.84905 -2.02772 0.98170 1.02050 -2.25325 3.05079 -0.14480 0.00615 3.09374 -0.98574 -3.11749 1.11668 1.14804 -0.98371 -3.03273 -3.09357 1.05787 -0.99115 0.98710 -1.11271 3.12215 3.07843 0.97862 -1.06970 -1.15577 3.02760 0.97928 0.94151 3.07819 -1.15409 3.05969 -1.08682 0.96409 -1.15287 0.98380 3.03471 -0.94390 -3.08074 1.15142 1.14720 -0.98965 -3.04067 -3.06522 1.08112 -0.96990 -3.12111 0.98938 -1.03894 -0.95122 -3.12392 1.13095 1.07258 -1.10012 -3.12844 -0.18854 2.98003 3.08438 -0.03024 -2.98575 0.17655 0.03224 -3.08865 -0.07231 3.04348 3.12103 -0.04635 -3.05802 0.06823 0.03475 -3.12219 -3.11408 0.04640 0.00055 -3.12216 -3.13953 0.00560 0.02639 -3.11167 -3.13999 -0.00499 -0.01927 3.11573 -0.00274 3.13315 -3.12934 0.00655 0.02696 -3.12287 -3.13389 -0.00054 0.00820 -3.13892 -3.13708 -0.00101 3.11001 -0.02336 -0.02497 3.12485 -0.01970 3.12746 3.12768 -0.00835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.003917 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.233189e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 25 21 15 23 16 23 6 7 11 12 13 14 8 26 27 9 28 29 10 30 31 10 32 33 34 35 12 36 37 38 39 15 17 16 18 19 20 21 40 22 41 24 42 25 43 24 25 46 44 45 47 48 1.8271 1.4201 1.4776 1.4321 1.4478 1.4863 1.4865 1.4803 1.4917 1.4384 1.4188 1.5422 1.1228 1.1056 1.5429 1.1061 1.1224 1.5458 1.107 1.1071 1.5457 1.1073 1.1071 1.1063 1.11 1.5522 1.1173 1.1047 1.1035 1.1005 1.4243 1.4223 1.4331 1.4341 1.4089 1.4076 1.404 1.0938 1.4079 1.0915 1.4121 1.0949 1.4096 1.0954 1.4078 1.4115 1.0957 1.1042 1.1033 1.093 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 6 6 7 12 12 13 4 4 4 8 8 26 4 4 4 9 9 28 6 6 6 10 10 30 7 7 7 10 10 32 8 8 8 9 9 34 4 4 4 12 12 36 5 5 5 11 11 38 5 5 15 5 5 16 2 2 13 3 3 14 13 13 21 14 14 22 15 15 24 16 16 25 1 1 17 18 18 25 2 2 2 3 3 44 19 19 21 20 20 22 2 3 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 23 23 7 11 11 13 14 14 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 15 17 17 16 18 18 13 19 19 14 20 20 21 40 40 22 41 41 24 42 42 25 43 43 17 24 24 25 46 46 3 44 45 44 45 45 21 47 47 22 48 48 110.1396 114.3625 111.3625 112.8277 113.3076 114.1594 118.4935 127.1384 111.1903 110.6208 109.012 109.0851 109.8667 106.9731 110.9677 108.2697 111.214 110.0383 108.9732 107.3064 110.6171 109.3553 108.8348 110.6721 109.5976 107.6964 110.7708 108.6529 109.3847 109.494 110.7297 107.7333 110.0772 110.5664 109.2868 110.5394 109.3179 106.9878 110.7936 112.6851 108.7333 108.6878 109.1711 106.6396 112.2316 111.4162 107.864 109.8024 108.8094 106.5009 123.9169 118.1837 117.489 125.0339 119.7888 115.1118 119.3044 119.2742 121.4039 121.886 115.81 122.289 120.2249 119.4805 120.2838 122.4556 119.9832 117.5557 120.8124 118.6067 120.572 121.2038 117.348 121.4479 118.5701 119.0394 122.3895 120.9588 118.7743 120.2661 111.4384 110.4004 104.4798 104.724 112.7272 113.2324 117.6378 121.2776 121.0828 117.9284 120.771 121.2998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 15 15 15 23 23 16 16 16 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 13 13 13 14 14 14 12 12 14 14 12 12 13 13 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 5 5 17 17 5 5 15 15 5 5 18 18 5 5 16 16 2 2 13 13 3 3 14 14 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 1 1 17 17 18 18 46 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 23 23 23 16 16 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 13 19 3 44 45 14 20 2 44 45 8 26 27 8 26 27 9 28 29 9 28 29 12 36 37 12 36 37 11 38 39 11 38 39 15 17 15 17 16 18 16 18 10 30 31 10 30 31 10 30 31 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 5 38 39 5 38 39 5 38 39 2 19 2 19 21 40 21 40 3 20 3 20 22 41 22 41 24 42 24 42 25 43 25 43 1 24 1 24 25 46 25 46 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20 -85.5868 92.9152 48.2218 -67.714 170.2328 -81.9269 99.451 70.0268 -170.6066 -47.084 58.9493 -62.4212 -179.7797 -172.3241 66.3054 -51.0532 -58.8669 -179.7267 62.6156 172.6625 51.8027 -65.8549 82.4721 -39.5471 -157.5477 -149.8162 88.1646 -29.836 98.2067 -138.1897 -21.6407 -76.9181 46.6854 163.2344 -116.2051 56.2441 58.4187 -129.132 174.8163 -8.2757 0.3982 177.3062 -56.4799 -178.6157 63.9822 65.7843 -56.3515 -173.7536 -177.2492 60.615 -56.7871 56.545 -63.7679 178.873 176.3549 56.042 -61.3171 -66.2427 173.4444 56.0853 53.9472 176.3669 -66.1226 175.3078 -62.2725 55.238 -66.0587 56.361 173.8715 -54.0803 -176.516 65.9707 65.7301 -56.7055 -174.2188 -175.6204 61.9439 -55.5694 -178.8606 56.6378 -59.5654 -54.5318 -179.0334 64.7634 61.4212 -63.0804 -179.2836 -10.7806 170.7504 176.7216 -1.7473 -171.0802 10.1081 1.859 -176.9528 -4.1516 174.381 178.8118 -2.6556 -175.2129 3.9074 1.9913 -178.8884 -178.4287 2.6497 0.0407 -178.8809 -179.8728 0.328 1.5112 -178.288 -179.9139 -0.2895 -1.1118 178.5127 -0.1581 179.5131 -179.2986 0.3726 1.5441 -178.9349 -179.5555 -0.0345 0.4698 -179.8444 -179.7392 -0.0534 178.19 -1.3319 -1.4327 179.0454 -1.1276 179.1884 179.206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.67919999999975 AuxInfo=1/0/N:10,22,25,8,9,18,20,24,19,6,7,11,12,17,23,21,14,13,16,15,1,4,5,3,2/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:48ClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s5;s5;s2s13;s3s14;s13;s14;s15;s16;s1s17;s18;s2s3;s19s21;s20s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s23;s23;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.868784 0.000000 6.175450 2.419215 0.000000 7.005984 5.588147 6.550650 0.000000 5.159877 2.855737 2.948994 3.741267 0.000000 6.245631 6.081436 7.132880 1.469785 4.236159 0.000000 8.207012 6.196809 7.439597 1.469616 4.855657 2.425181 0.000000 7.324899 7.600196 8.614432 2.474023 5.687956 1.529398 2.900306 0.000000 9.106659 7.696157 8.878557 2.474276 6.178388 2.900753 1.529674 2.504387 0.000000 8.564607 8.138358 9.383136 2.922607 6.546362 2.521884 2.521656 1.524458 1.524333 0.000000 6.375509 4.161573 5.135091 1.462683 2.449067 2.409011 2.408963 3.772963 3.773266 4.291441 0.000000 5.374377 4.035254 4.415055 2.451697 1.473221 2.889865 3.759805 4.272604 4.922544 5.200676 1.523227 0.000000 4.027039 2.405896 2.897663 4.524601 1.420881 4.654238 5.609264 6.151344 6.925679 7.068977 3.283256 2.411345 0.000000 6.367076 3.097623 2.445190 4.467092 1.423771 5.278061 5.418357 6.648683 6.764465 7.384235 3.178199 2.478628 2.573040 0.000000 4.496549 1.372759 2.680787 5.378159 2.477704 5.567737 6.219466 7.090237 7.629495 7.832634 4.045313 3.581371 1.405024 3.236138 0.000000 6.780176 2.927226 1.373040 5.823845 2.503057 6.611068 6.687395 8.020707 8.086033 8.734071 4.468344 3.810207 3.116534 1.412749 3.318722 0.000000 2.705390 3.663948 3.944992 4.956940 2.459253 4.683507 6.184595 6.061959 7.321059 7.183621 4.011379 2.921581 1.409397 3.697456 2.397287 4.269354 0.000000 7.491021 4.319402 3.677261 4.288342 2.472987 5.347438 5.126101 6.528510 6.342726 7.154482 3.279648 2.840710 3.832644 1.415700 4.579444 2.384938 4.839718 0.000000 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7.909355 7.660702 9.045362 8.851501 5.667784 4.988570 2.874387 5.362110 2.453001 5.517991 2.463856 6.699138 1.412109 6.864526 1.407803 7.846072 4.455429 0.000000 9.048727 5.184431 3.721538 6.753665 4.319108 8.003002 7.161172 9.183249 8.434856 9.529595 5.595763 5.170364 5.339491 2.903645 5.778062 2.454463 6.404296 2.453405 7.095026 1.409612 7.600898 1.411499 4.545745 7.939181 0.000000 6.874756 5.770449 7.423246 2.155263 4.864032 1.122778 2.746917 2.184353 3.353589 2.824875 2.800981 3.782653 5.079073 5.888924 5.434085 7.074454 5.370065 6.128002 5.986219 8.208749 5.917602 7.405942 7.143919 6.214265 8.379018 0.000000 5.572034 5.700551 6.907506 2.121798 4.079489 1.105582 3.406641 2.181649 3.931919 3.498850 2.649764 2.846224 4.269965 5.280791 5.019107 6.552535 4.198373 5.577565 5.584156 7.752583 4.853783 6.948724 6.944155 5.515241 7.948555 1.791001 0.000000 9.075530 6.330927 7.244294 2.112789 4.883251 3.400840 1.106093 3.931797 2.184819 3.502404 2.652669 3.857853 5.971216 5.038932 6.558048 6.262881 6.746277 4.392087 7.703200 6.851670 7.852365 5.193607 7.242669 8.302060 6.410565 3.744847 4.220608 0.000000 8.867733 6.164286 7.624500 2.162602 5.305833 2.757345 1.122417 3.364805 2.183204 2.830360 2.814503 4.304937 6.042468 5.768481 6.361595 6.921963 6.777445 5.520162 7.284784 7.714201 7.637422 6.480617 7.329155 7.884317 7.543098 2.571646 3.756778 1.794967 0.000000 7.509579 7.995023 9.371591 3.448205 6.530026 2.176153 3.930400 1.107043 3.502067 2.196155 4.636988 5.190273 6.773990 7.623343 7.413061 8.942774 6.633982 7.678329 7.846648 10.063227 7.112027 8.958242 9.313562 7.704270 10.094397 2.483919 2.515301 4.973673 4.172225 0.000000 7.547328 7.910520 8.883907 2.771808 5.899855 2.169469 3.353874 1.107124 2.820942 2.182452 4.095574 4.427915 6.451557 6.834713 7.356789 8.240128 6.344073 6.643124 8.035514 9.237536 7.118013 7.848013 9.065482 7.931481 9.088266 3.093938 2.482491 4.166238 4.054832 1.787843 0.000000 9.444393 8.202869 9.049161 2.764039 6.270430 3.343931 2.167852 2.816675 1.107348 2.181195 4.093681 4.884391 7.248770 6.717934 8.079153 8.096080 7.599597 6.058092 9.066868 8.777705 8.636082 6.942623 9.208295 9.330605 8.289368 4.040923 4.163760 2.478509 3.091389 3.839978 2.652314 0.000000 10.463311 8.475345 9.637354 3.446802 7.083447 3.927843 2.177157 3.502772 1.107092 2.196836 4.643922 5.832509 7.998141 7.459896 8.569333 8.733254 8.538239 6.845860 9.524745 9.371770 9.487568 7.640364 9.551047 9.959790 8.901768 4.163459 4.974589 2.523843 2.481353 4.358086 3.842862 1.788486 0.000000 9.782848 9.279182 10.549276 3.943425 7.701388 3.504074 3.506170 2.194281 2.193849 1.106341 5.400561 6.276089 8.330663 8.463232 9.001382 9.833098 8.470093 8.103018 9.696582 10.713804 9.200652 9.150669 10.510672 9.792347 10.429142 3.840569 4.347031 4.349732 3.843817 2.560084 2.506053 2.506209 2.558350 0.000000 9.307316 8.130247 9.694648 3.375620 7.051663 2.825951 2.828299 2.180559 2.180874 1.109979 4.625004 5.779915 7.552446 7.837812 7.977954 9.107036 7.863651 7.661689 8.614875 10.043354 8.500710 8.750719 9.441124 8.863499 9.906898 2.653271 3.833880 3.841064 2.659204 2.497535 3.094158 3.093849 2.500911 1.781465 0.000000 6.311793 3.497667 5.017184 2.171497 2.730230 2.636430 3.013796 4.140980 4.397618 4.699046 1.117298 2.183775 3.157743 3.558114 3.447263 4.625458 4.013049 4.000160 4.423210 5.748841 4.860655 5.255261 4.755634 5.058462 6.039704 2.526344 2.756288 3.353299 2.942551 4.758434 4.628342 4.865600 5.142630 5.785443 4.713154 0.000000 7.428896 4.180281 5.036538 2.112352 2.786381 3.381783 2.520404 4.600459 3.988331 4.845276 1.104690 2.180753 3.874783 2.969620 4.417594 4.169362 4.859065 2.767283 5.661333 4.973194 5.997683 3.870205 5.052318 6.366608 4.876373 3.641384 3.715376 2.239943 2.824249 5.499933 4.838754 4.226821 4.607654 5.858901 5.083651 1.782011 0.000000 6.037252 4.947670 4.999465 2.724482 2.155254 3.626071 3.884271 4.617180 4.827301 5.426620 2.188051 1.103544 3.309841 2.732299 4.532472 4.142215 3.673090 2.598360 5.677812 5.066824 5.011698 3.912536 5.603548 5.896583 4.999126 4.414451 3.348086 3.799364 4.642995 5.442921 4.334487 4.562671 5.748338 6.247428 6.038222 3.100394 2.534626 0.000000 4.624799 4.416640 5.015063 2.730717 2.107935 2.904850 4.184061 4.116935 5.127609 5.253546 2.172959 1.100492 2.471994 3.381440 3.630624 4.627304 2.488562 3.888721 4.482788 5.852107 3.612801 5.290524 5.371223 4.491509 6.152128 3.522541 2.201911 4.512019 4.684683 4.654536 4.052827 5.114852 6.144127 6.134318 5.691211 2.528897 3.082115 1.766003 0.000000 2.905408 4.625554 4.524534 5.018765 2.665856 5.043766 6.460968 6.148124 7.389807 7.434179 4.267781 2.881800 2.179604 3.815929 3.429295 4.577690 1.093781 4.727542 3.909114 5.838597 2.171705 5.962701 5.191616 3.448559 6.456005 5.551557 4.118047 6.698693 6.924199 6.477635 5.960269 7.284510 8.419582 8.246574 7.869192 4.395534 4.990319 3.265901 2.289311 0.000000 7.586163 4.990834 4.679088 3.602795 2.700651 4.912069 4.172411 5.902672 5.281302 6.301939 2.828993 2.464723 4.138780 2.193736 5.087733 3.424498 4.954392 1.091469 6.440904 3.886990 6.325958 2.143678 5.315035 6.993210 3.421681 5.529150 4.944849 3.575773 4.855613 6.865840 5.709392 5.026738 5.932472 7.140419 6.841797 3.728633 2.317555 1.940665 3.497625 4.735456 0.000000 4.977970 2.642635 4.166606 7.019679 4.678190 6.909800 8.002212 8.376790 9.326259 9.291464 5.838830 5.587257 3.448998 5.387246 2.158908 5.223165 3.910413 6.750283 1.094876 6.433815 3.416204 7.722241 3.338995 2.183013 7.608789 6.533388 6.374928 8.285076 7.733946 8.519115 8.840636 9.781822 10.077675 10.330804 9.114256 4.999968 6.271683 6.604556 5.448060 5.003724 7.215329 0.000000 8.630139 4.511436 2.554018 7.864813 4.670253 8.893758 8.452991 10.252166 9.859444 10.764807 6.492131 5.950331 5.142043 3.454572 5.176928 2.144328 6.208893 3.890883 6.257114 1.095441 7.120005 3.426502 3.349627 7.180818 2.190485 9.105937 8.676981 7.875214 8.659213 11.029130 10.267162 9.851600 10.397059 11.749306 11.015847 6.609348 5.963267 6.096613 6.755869 6.518061 4.981901 6.586669 0.000000 6.587844 2.130780 2.031723 7.562483 4.346369 8.019992 8.385238 9.552274 9.870506 10.286689 6.111136 5.725238 3.705750 4.213617 2.707724 3.312054 4.698952 5.507365 3.087731 4.098220 4.907019 6.009766 1.104212 4.260329 5.436056 7.859016 7.626709 8.271683 8.253160 10.004196 9.859657 10.178330 10.525451 11.363367 10.255583 5.593068 6.073925 6.487919 6.077574 5.580431 6.342892 2.969572 3.920846 0.000000 7.703499 2.053315 2.132516 6.886892 4.087110 7.613665 7.445615 9.122440 8.978024 9.615122 5.423409 5.347377 4.036011 3.543404 3.279483 2.646603 5.345888 4.535630 4.182813 3.143435 5.921921 4.836175 1.103344 5.473958 4.268751 7.458105 7.454279 7.153699 7.283114 9.727069 9.454231 9.304075 9.496594 10.699444 9.576798 5.013525 5.078962 6.015913 5.989291 6.096542 5.405184 4.152084 3.120654 1.843317 0.000000 9.581255 6.257263 5.325074 5.835676 4.627171 7.240936 6.013263 8.151808 7.045919 8.306740 5.071720 4.840626 5.975327 3.468124 6.703934 3.895743 6.916768 2.160545 8.099787 3.418900 8.266187 1.095695 6.069885 8.820603 2.179879 7.783264 7.366911 5.114099 6.601917 9.171427 7.934074 6.729745 7.430485 9.077559 8.822815 5.835297 4.253126 4.319635 5.880753 6.734628 2.440295 8.740210 4.349880 7.086011 5.835604 0.000000 2.934605 4.627779 5.558546 7.556225 5.394234 7.100391 8.804252 8.357825 9.890007 9.576475 6.650844 6.026253 3.967219 6.446874 3.448720 6.540001 3.452802 7.790966 2.188891 7.858510 2.182949 8.926952 5.291669 1.092969 8.977864 6.902537 6.262261 9.261406 8.722966 8.279028 8.665484 10.212477 10.802444 10.487762 9.529751 5.981617 7.382834 6.934428 5.455771 4.347749 8.080553 2.536453 8.100745 4.929226 6.294474 9.908840 0.000000 10.072391 6.133913 4.587805 7.710060 5.412577 9.006701 8.007166 10.143585 9.237492 10.410306 6.605356 6.232011 6.414065 3.997650 6.801306 3.446665 7.465099 3.449829 8.091606 2.182219 8.644577 2.189508 5.371853 8.959580 1.094089 9.384676 8.994501 7.177277 8.385932 11.084333 10.028159 9.060626 9.627021 11.282067 10.794393 7.064010 5.819684 5.998041 7.223506 7.497192 4.325179 8.552356 2.540879 6.193030 4.975700 2.532183 9.981466 0.000000 0.2032741 0.1505078 0.0995889 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= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 101169 LenC2= 17081 LenP2D= 52570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.86D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 289 289 290 290 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1493.99553824424 -1494.08977614745 -0.094237903213 -1494.33448174017 -0.244705592718 -1494.31737975421 0.017101985951 -1494.40519790542 -0.087818151202 -1494.40822109162 -0.003023186201 -1494.40840504075 -0.000183949129 -1494.40849623758 -0.000091196838 -1494.40850039355 -0.000004155967 -1494.40867795023 -0.000177556674 -1494.40868750161 -0.000009551387 -1494.40868669844 0.000000803172 -1494.40868770834 -0.000001009904 -1494.40868771352 -0.000000005171 -1494.40868771411 -0.000000000597 -1494.40868771420 -0.000000000089 -1494.40868771427 -0.000000000065 -1494.40868771 17 1.489528920016e+03 -8.229777119422e+03 2.881918269877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 983040000 MDV= 982849819 LenX= 982849819 LenY= 982756962 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. -4.31744298e-01 2.95117712e-01 6.09736469e-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 17 8 8 7 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 -0.007857109 -0.033974178 -0.029744059 -0.005588710 0.026226512 0.015165215 0.013543901 -0.032862941 0.010480782 0.001290572 0.003770664 -0.005847806 -0.004076481 0.003116692 -0.010816354 -0.016172256 0.000787854 -0.011792376 -0.009115598 0.008588165 -0.005875089 -0.004647756 -0.001648025 0.001332533 -0.002147191 0.002296472 0.002061077 -0.004090530 -0.000555988 -0.000336953 -0.004909403 0.006259358 -0.005073223 0.004292754 0.005013535 -0.003026614 0.012426371 0.004246238 -0.003206005 -0.004776663 -0.012723089 0.002712040 -0.009247396 -0.025665378 0.000735486 0.000533079 0.030040494 -0.016249040 -0.004852809 -0.001060446 -0.010016877 -0.012821777 0.008374976 -0.003711536 0.001155366 0.003099160 -0.001187239 -0.000413832 -0.005185802 0.002317050 0.001143215 0.030843571 0.019419541 -0.011122958 -0.002968011 -0.002526064 0.032661139 0.005487320 0.021778170 0.006846039 -0.016747299 0.006706326 0.009978697 0.017491187 -0.000926877 0.002359653 -0.009955907 0.011035220 0.009962953 0.000762866 -0.003061022 0.005992242 0.004705004 0.000505128 0.001184741 -0.008885755 0.012200467 -0.000409148 -0.007342522 -0.002357851 0.001305409 0.004219265 -0.004742440 0.001032958 0.004283463 -0.004827681 -0.002760367 0.003247857 0.006503329 -0.007280407 -0.000192169 -0.001189696 -0.000252287 -0.005390547 0.006253068 0.005758637 -0.010277406 0.008436318 0.001677305 0.006271756 0.000220547 -0.001451876 0.008518381 -0.000544576 0.002914116 -0.007053888 0.002449279 -0.001325208 0.001864076 -0.003408655 -0.005019516 -0.005619236 0.000112823 0.001750868 0.001784826 0.005412119 0.005355909 -0.005133084 0.001252779 0.005257964 -0.007336618 -0.006965334 -0.007428172 0.005598881 0.002543011 -0.004769695 0.003647557 -0.001509826 0.000547154 -0.005828438 -0.000298976 0.003566102 0.005860596 -0.000390138 0.033974178 0.009782969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1494.43579017113 -1494.43580453621 -0.000014365083 -1494.43580402331 0.000000512901 -1494.43580466192 -0.000000638614 -1494.43580467818 -0.000000016259 -1494.43580468314 -0.000000004958 -1494.43580468357 -0.000000000433 -1494.43580468357 0.000000000000 -1494.43580468352 0.000000000049 -1494.43580468 9 1.487956751087e+03 -8.152915253012e+03 2.844577190429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 983040000 MDV= 982849819 LenX= 982849819 LenY= 982756962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74383 1.22402 0.97460 1.01034 1.08768 0.92890 1.80242 1.79305 1.79207 0.22784 0.22809 0.22821 0.91376 0.79960 0.78659 0.97810 0.77866 0.76458 1.13238 0.85932 0.94665 0.91070 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4.28003325e-01 8.23274062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3024 1.0879 2.0926 2.6942 -145.5398 -151.3794 -157.3589 0.1180 9.0564 -6.1121 5.8862 0.0467 -5.9329 0.1180 9.0564 -6.1121 12.1630 141.1872 57.8841 25.1788 37.0176 68.0330 9.9689 30.5003 46.9837 -12.5363 -7809.2482 -5335.7588 -1261.5793 218.2037 212.3607 181.7599 -511.7033 127.2961 -313.6270 -2144.5740 -1512.6894 -1183.7629 -113.4184 106.4322 41.6281 0 -1494.4358047 2.661E-9 1.227E-5 4.3762525,0.0346963,-4.4109488,0.0877594,6.7332306,-4.5441812 C01 [X(C20H23Cl1N2O2)] -0.5124139 0.4280033 0.8232741 @ -0.000001595 -0.000006115 -0.000013469 0.000016986 0.000022868 0.000002121 0.000033341 0.000014993 -0.000022943 0.000034188 -0.000023290 0.000005525 -0.000030982 -0.000003559 0.000009241 -0.000016453 -0.000010994 -0.000005457 0.000000478 0.000025394 -0.000016007 0.000002946 -0.000006463 -0.000006763 0.000014536 0.000009307 0.000006839 -0.000012437 -0.000000332 0.000004867 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-0.000003748 0.000000735 0.000015360 -0.000001403 0.000009540 0.000007533 -0.000021674 -0.000019464 -0.000005190 0.000004389 -0.000002864 -0.000008507 -0.000003794 0.000003776 -0.000000994 0.000004602 -0.000000703 0.000001104 -0.000008717 0.000000260 0.000000134 -0.000004632 -0.000013559 0.000001255 0.000003280 -0.000011889 -0.000004689 -0.000002530 0.000002942 -0.000005486 0.000000140 -0.000006232 0.000000307 -0.000002164 0.000003234 335.67919999999975 AuxInfo=1/0/N:10,22,25,8,9,18,20,24,19,6,7,11,12,17,23,21,14,13,16,15,1,4,5,3,2/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:48ClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s5;s5;s2s13;s3s14;s13;s14;s15;s16;s1s17;s18;s2s3;s19s21;s20s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s23;s23;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000172466 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H23ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.67919999999975 0 1 AuxInfo=1/0/N:10,22,25,8,9,18,20,24,19,6,7,11,12,17,23,21,14,13,16,15,1,4,5,3,2/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:48ClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s5;s5;s2s13;s3s14;s13;s14;s15;s16;s1s17;s18;s2s3;s19s21;s20s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s23;s23;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24046.inp" -scrdir="/scratch/" chk=000172466-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 000172466 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 35 16 16 14 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 34.9688527 15.9949146 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 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000043 0.086896 0.024792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.609309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2325.9454048231 304 704 304 95 95 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 48 48 48 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 0 335.67919999999975 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2.471351 2.478336 3.830401 3.833534 4.367377 0.000000 5.475759 4.034982 4.487035 2.496368 1.491696 3.203554 3.775652 4.469365 4.907296 5.345412 1.552158 0.000000 4.122121 2.454674 2.883910 4.619013 1.438441 4.900398 5.847367 6.330749 7.111327 7.343272 3.382556 2.459807 0.000000 6.424081 3.167371 2.504520 4.553069 1.418849 5.528497 5.401105 6.851020 6.744473 7.495861 3.225345 2.501534 2.558639 0.000000 4.614169 1.420113 2.725494 5.346452 2.526701 5.540456 6.409763 7.049033 7.771915 7.957656 4.035223 3.571686 1.424320 3.289841 0.000000 6.876059 3.002796 1.432050 5.902140 2.530095 6.830026 6.674716 8.210121 8.076632 8.839411 4.504334 3.857586 3.110100 1.433086 3.402830 0.000000 2.786206 3.735152 3.950955 5.092182 2.454548 5.075535 6.483395 6.344766 7.552263 7.574629 4.150985 2.988364 1.422349 3.666487 2.433509 4.257085 0.000000 7.525683 4.411174 3.761887 4.394390 2.468116 5.631976 4.991182 6.766625 6.224849 7.210756 3.332529 2.849693 3.835860 1.434113 4.646848 2.419672 4.808019 0.000000 4.100282 2.440992 3.728493 6.310211 3.804271 6.214340 7.416999 7.669788 8.702774 8.678349 5.142497 4.691713 2.470819 4.662175 1.408896 4.668448 2.815848 6.033762 0.000000 8.181987 4.159322 2.405718 6.853996 3.809794 7.934859 7.441830 9.252255 8.818795 9.747854 5.523613 4.984848 4.513176 2.488038 4.754117 1.407626 5.612936 2.796347 5.979027 0.000000 1.827095 4.206702 4.682059 6.086466 3.742428 5.795720 7.469670 7.023433 8.498975 8.321932 5.220461 4.254043 2.450454 4.921086 2.787283 5.307948 1.403976 6.146932 2.412535 6.667989 0.000000 8.739608 5.262573 4.229428 5.607178 3.771168 6.929650 5.975061 7.999002 7.159471 8.297704 4.616262 4.255527 5.042276 2.491194 5.709474 2.800331 6.045146 1.407927 7.095094 2.417256 7.356198 0.000000 6.647211 1.477645 1.447754 6.660572 3.517100 7.252447 7.422333 8.776186 8.921337 9.434890 5.188158 4.877216 3.177742 3.245383 2.375956 2.420171 4.390728 4.483821 3.234396 3.297697 4.887531 5.008365 0.000000 2.795947 3.741498 4.632046 6.649122 4.303152 6.335205 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1.107348 2.181195 4.093681 4.884392 7.248770 6.717935 8.079153 8.096081 7.599597 6.058092 9.066869 8.777706 8.636082 6.942624 9.208295 9.330606 8.289367 4.040923 4.163761 2.478509 3.091390 3.839979 2.652313 0.000000 10.463311 8.475345 9.637354 3.446803 7.083447 3.927843 2.177157 3.502773 1.107093 2.196837 4.643922 5.832509 7.998141 7.459897 8.569333 8.733254 8.538239 6.845860 9.524745 9.371770 9.487568 7.640365 9.551046 9.959791 8.901768 4.163458 4.974589 2.523843 2.481353 4.358087 3.842862 1.788486 0.000000 9.782848 9.279183 10.549276 3.943426 7.701389 3.504074 3.506170 2.194282 2.193850 1.106341 5.400562 6.276089 8.330664 8.463233 9.001382 9.833098 8.470093 8.103018 9.696582 10.713805 9.200652 9.150670 10.510672 9.792347 10.429142 3.840569 4.347032 4.349733 3.843817 2.560084 2.506053 2.506209 2.558350 0.000000 9.307316 8.130247 9.694648 3.375620 7.051662 2.825950 2.828298 2.180559 2.180875 1.109980 4.625004 5.779916 7.552446 7.837813 7.977953 9.107036 7.863651 7.661689 8.614875 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4.954392 1.091470 6.440905 3.886991 6.325958 2.143679 5.315035 6.993210 3.421681 5.529150 4.944849 3.575773 4.855613 6.865840 5.709392 5.026738 5.932472 7.140419 6.841797 3.728633 2.317555 1.940664 3.497626 4.735456 0.000000 4.977970 2.642635 4.166605 7.019678 4.678189 6.909800 8.002211 8.376790 9.326258 9.291463 5.838829 5.587256 3.448997 5.387246 2.158907 5.223164 3.910412 6.750282 1.094876 6.433814 3.416203 7.722241 3.338995 2.183013 7.608788 6.533388 6.374928 8.285076 7.733946 8.519115 8.840635 9.781822 10.077674 10.330804 9.114256 4.999968 6.271683 6.604556 5.448060 5.003724 7.215329 0.000000 8.630140 4.511436 2.554018 7.864812 4.670253 8.893759 8.452992 10.252167 9.859444 10.764807 6.492131 5.950331 5.142043 3.454572 5.176928 2.144328 6.208893 3.890883 6.257114 1.095440 7.120005 3.426502 3.349627 7.180818 2.190486 9.105938 8.676982 7.875215 8.659213 11.029130 10.267162 9.851600 10.397059 11.749307 11.015847 6.609348 5.963267 6.096614 6.755870 6.518061 4.981902 6.586668 0.000000 6.587845 2.130780 2.031723 7.562483 4.346369 8.019993 8.385238 9.552275 9.870506 10.286689 6.111136 5.725238 3.705750 4.213617 2.707724 3.312054 4.698952 5.507364 3.087731 4.098220 4.907020 6.009766 1.104212 4.260330 5.436056 7.859016 7.626710 8.271683 8.253160 10.004196 9.859657 10.178331 10.525451 11.363368 10.255583 5.593068 6.073925 6.487920 6.077575 5.580431 6.342892 2.969572 3.920847 0.000000 7.703499 2.053314 2.132516 6.886892 4.087111 7.613666 7.445616 9.122441 8.978024 9.615122 5.423410 5.347378 4.036011 3.543404 3.279483 2.646604 5.345889 4.535630 4.182813 3.143435 5.921921 4.836176 1.103343 5.473958 4.268752 7.458106 7.454280 7.153699 7.283114 9.727069 9.454231 9.304075 9.496594 10.699445 9.576798 5.013525 5.078963 6.015914 5.989292 6.096542 5.405185 4.152083 3.120655 1.843317 0.000000 9.581255 6.257263 5.325074 5.835676 4.627171 7.240936 6.013264 8.151809 7.045919 8.306740 5.071719 4.840627 5.975327 3.468123 6.703934 3.895743 6.916768 2.160545 8.099787 3.418901 8.266187 1.095695 6.069885 8.820603 2.179879 7.783265 7.366911 5.114099 6.601917 9.171427 7.934074 6.729745 7.430485 9.077560 8.822815 5.835297 4.253126 4.319635 5.880753 6.734628 2.440295 8.740209 4.349880 7.086011 5.835605 0.000000 2.934605 4.627779 5.558547 7.556225 5.394234 7.100391 8.804252 8.357825 9.890006 9.576474 6.650845 6.026253 3.967219 6.446874 3.448720 6.540002 3.452802 7.790967 2.188891 7.858510 2.182949 8.926953 5.291670 1.092969 8.977864 6.902537 6.262260 9.261407 8.722965 8.279028 8.665484 10.212478 10.802444 10.487763 9.529750 5.981616 7.382834 6.934428 5.455771 4.347749 8.080553 2.536453 8.100745 4.929226 6.294474 9.908840 0.000000 10.072391 6.133912 4.587804 7.710059 5.412577 9.006702 8.007167 10.143586 9.237492 10.410306 6.605356 6.232012 6.414065 3.997650 6.801306 3.446665 7.465099 3.449829 8.091606 2.182219 8.644577 2.189507 5.371852 8.959580 1.094089 9.384676 8.994502 7.177277 8.385932 11.084334 10.028159 9.060626 9.627021 11.282068 10.794393 7.064010 5.819683 5.998041 7.223506 7.497192 4.325179 8.552355 2.540879 6.193030 4.975700 2.532183 9.981467 0.000000 C20H23ClN2O2 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 0 335.67919999999975 AuxInfo=1/0/N:10,22,25,8,9,18,20,24,19,6,7,11,12,17,23,21,14,13,16,15,1,4,5,3,2/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:48ClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s5s11;s5;s5;s2s13;s3s14;s13;s14;s15;s16;s1s17;s18;s2s3;s19s21;s20s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s23;s23;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2032740 0.1505078 0.0995889 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= 101169 LenC2= 17081 LenP2D= 52570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.86D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 289 289 290 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1494.05932551925 -1494.13422201727 -0.074896498017 -1494.35639208905 -0.222170071777 -1494.33633496323 0.020057125815 -1494.43196347172 -0.095628508489 -1494.43541829926 -0.003454827539 -1494.43563579416 -0.000217494897 -1494.43574170528 -0.000105911117 -1494.43574780387 -0.000006098599 -1494.43583514783 -0.000087343960 -1494.43584428506 -0.000009137221 -1494.43584313039 0.000001154662 -1494.43584457970 -0.000001449305 -1494.43584459062 -0.000000010924 -1494.43584459173 -0.000000001105 -1494.43584459196 -0.000000000228 -1494.43584459195 0.000000000006 -1494.43584459 17 1.487956547205e+03 -8.152914500629e+03 2.844576704009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523308 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= 740000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 6.47D+02 1.19D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.09D+02 1.88D+00. 144 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 6.67D-01 1.16D-01. 144 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 5.23D-04 2.53D-03. 90 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.16D-07 2.24D-05. 8 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.69D-11 3.27D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 5.20D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 677 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.110 -4.900 326.249 -25.973 7.045 186.231 382.444 -19.840 579.482 -70.470 11.602 363.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8440.900S 2017-09-24T11:03:24.000+02:00 -100.70402 -18.79161 -18.79082 -14.03857 -13.98836 -10.00613 -9.97196 -9.97028 -9.96497 -9.95936 -9.95848 -9.93443 -9.92546 -9.92467 -9.92440 -9.91942 -9.91650 -9.91624 -9.90685 -9.90608 -9.90452 -9.90083 -9.89064 -9.88989 -9.88983 -9.18302 -7.00880 -6.99504 -6.99474 -0.99789 -0.94353 -0.88156 -0.84009 -0.81126 -0.77380 -0.75999 -0.72279 -0.70429 -0.69242 -0.68120 -0.67730 -0.66859 -0.65340 -0.61535 -0.59531 -0.57986 -0.56366 -0.56027 -0.54939 -0.53129 -0.51941 -0.51087 -0.49012 -0.46625 -0.45911 -0.45627 -0.45226 -0.44002 -0.42798 -0.42431 -0.41965 -0.41408 -0.40787 -0.40060 -0.39642 -0.39385 -0.38362 -0.37747 -0.37226 -0.36063 -0.35713 -0.35652 -0.34913 -0.34654 -0.34306 -0.33604 -0.33116 -0.32821 -0.31550 -0.30585 -0.30079 -0.29805 -0.28236 -0.28006 -0.27467 -0.27123 -0.27065 -0.26719 -0.25536 -0.24311 -0.23805 -0.22231 -0.21817 -0.17410 -0.16344 -0.05925 -0.04983 -0.03772 -0.02343 -0.01731 0.04784 0.05026 0.07162 0.07830 0.08753 0.09185 0.09618 0.09915 0.10377 0.10503 0.10724 0.11341 0.11466 0.12227 0.12642 0.13137 0.13381 0.13531 0.13807 0.14257 0.14444 0.15448 0.15733 0.16038 0.16119 0.16440 0.17457 0.17884 0.18621 0.18960 0.19746 0.19844 0.20169 0.20452 0.20748 0.21112 0.21472 0.21791 0.22455 0.22742 0.23553 0.23970 0.24417 0.24832 0.25867 0.26087 0.26755 0.26942 0.27551 0.28761 0.28880 0.29758 0.29807 0.30320 0.30715 0.30960 0.31600 0.32419 0.32993 0.33501 0.34682 0.34758 0.35100 0.35284 0.35829 0.36143 0.36467 0.37075 0.37307 0.37542 0.38282 0.38499 0.38893 0.39582 0.39892 0.40972 0.41155 0.41484 0.41941 0.42385 0.42825 0.43078 0.43891 0.44554 0.45771 0.46378 0.46895 0.47542 0.48148 0.48534 0.48904 0.50458 0.50978 0.51280 0.52156 0.53765 0.54467 0.54785 0.55672 0.56967 0.57325 0.59661 0.60363 0.60951 0.61854 0.62492 0.63444 0.65065 0.66447 0.68054 0.68802 0.69570 0.70227 0.71123 0.73719 0.76374 0.78380 0.79112 0.81186 0.84118 0.84588 0.85297 0.86284 0.87594 0.88555 0.89583 0.91384 0.91593 0.92937 0.93716 0.94275 0.94788 0.95666 0.96109 0.97646 0.98547 0.99982 1.00426 1.01437 1.01930 1.02735 1.04250 1.05070 1.07197 1.07729 1.09654 1.10510 1.11373 1.12029 1.13578 1.13875 1.14579 1.15118 1.16256 1.16853 1.17874 1.18111 1.19250 1.20540 1.21591 1.24620 1.25222 1.30133 1.32205 1.32685 1.35265 1.40265 1.42276 1.43914 1.46861 1.49453 1.56947 1.62589 1.72312 1.78661 5.87522 5.90710 5.91030 8.81223 22.26773 22.33823 22.48369 22.48952 22.52691 22.55835 22.55896 22.57618 22.58526 22.59109 22.60431 22.63289 22.66143 22.66710 22.67178 22.67278 22.67915 22.68768 22.76619 22.78018 31.55150 31.58274 41.54466 41.56163 217.71490 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 Cl O O N 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 -0.062307 -0.263750 -0.275726 -0.073333 -0.277590 -0.354380 -0.370230 -0.396122 -0.386944 -0.398841 -0.353956 -0.465322 0.362409 0.329935 0.178259 0.167797 -0.328189 -0.335981 -0.324534 -0.333562 -0.109559 -0.271926 -0.254309 -0.239249 -0.246995 0.178195 0.205468 0.211413 0.171322 0.193624 0.205016 0.202428 0.193095 0.215120 0.189849 0.209057 0.237885 0.234771 0.247662 0.280191 0.242739 0.250573 0.243727 0.227387 0.230753 0.225030 0.257963 0.231137 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 Cl O O N N C C C C C C C C C C C C C C C C C C C C -0.062307 -0.263750 -0.275726 -0.073333 -0.277590 0.029282 0.012505 0.002518 0.008579 0.006128 0.092986 0.017112 0.362409 0.329935 0.178259 0.167797 -0.047998 -0.093243 -0.073961 -0.089835 -0.109559 -0.046896 0.203832 0.018714 -0.015858 0.00000 5.97360959e-01 -4.66643150e-01 7.40388769e-01 2.42109844e+02 -4.89983856e+00 3.26248540e+02 -2.59731749e+01 7.04540714e+00 1.86230965e+02 -21.9125 -2.3687 -0.0015 -0.0014 0.0014 4.6209 9.0365 14.6462 23.9062 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.8843 14.4208 23.6484 48.0584 65.6493 70.6142 102.3825 105.0759 137.5720 166.7434 182.4011 203.1777 209.4811 227.3727 231.2432 283.1229 299.8868 315.0936 320.1246 338.7638 352.5523 375.6440 381.9206 394.9531 403.9076 442.1832 448.6801 461.2110 492.4424 502.7659 522.3514 550.6332 564.3542 571.3366 595.4629 611.5105 625.7192 636.1699 680.9438 722.8646 730.7348 751.1826 753.6705 761.2396 790.7884 799.4804 805.6311 817.7585 841.7268 848.7324 854.6560 862.7066 876.3675 899.7910 913.6159 932.0735 939.2714 954.8281 967.5634 971.8418 991.5310 1019.3625 1040.7442 1044.7089 1048.4492 1058.2542 1073.9230 1079.6330 1100.0139 1108.1229 1114.0017 1123.0288 1124.7627 1148.2911 1155.9398 1158.6814 1175.4647 1183.5563 1193.6517 1222.8352 1232.8502 1240.5359 1251.5240 1259.6439 1265.0292 1271.3913 1290.8482 1299.3636 1309.3212 1329.7249 1338.2221 1340.9177 1347.0089 1353.4816 1358.2580 1369.1240 1373.6630 1374.8903 1393.3428 1401.2846 1440.1772 1449.8982 1450.6526 1458.6496 1460.5586 1464.7037 1468.6029 1473.3100 1479.7208 1488.8223 1503.5618 1565.0909 1574.2161 1590.7911 1614.8999 2825.4669 2835.1397 2888.8730 2967.4027 2984.4724 2986.1646 3011.3316 3022.3617 3027.0923 3030.6008 3036.3926 3042.9728 3045.7299 3055.1670 3099.1048 3099.8815 3133.8215 3146.0110 3152.9565 3165.4289 3168.5361 3181.1343 3183.9212 2.9032 6.4393 4.6760 5.1134 6.5772 3.7386 3.6323 5.2220 4.0787 7.0940 5.2885 2.6925 4.0496 2.2671 3.4164 5.7947 3.4920 3.6157 2.6291 6.2040 3.8898 2.0940 5.2745 3.5909 3.1658 3.4278 2.8850 3.6584 3.9732 3.7056 4.3297 4.1044 2.6608 3.5316 5.8161 5.4189 6.7472 4.7931 5.8134 4.2035 3.7076 1.9188 1.7775 3.4033 1.4910 2.5830 1.7157 1.7397 1.4637 1.5094 2.5166 6.5440 1.4510 3.0452 3.0107 1.3785 1.3551 1.3091 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