Gaussian 09 GINC-KIMIK2068 CBGUSER 000275905 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 416.7520031999997 0 1 AuxInfo=1/0/N:13,14,20,25,26,17,22,19,28,29,18,24,16,12,27,21,23,15,11,1,3,10,9,8,7,6,4,5,2/E:(1,2)(4,5)(9,10)(27,28)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1/rA:50ClSFO1O1NN2N2NNCC3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s6s7;s6;s11;s11;s6s8s9;;s16;s12;s12;s17;s1s16s18;s16s19;s7s8s10;s20;s24;s24;s2;s25s27;s26s27;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s20;s20;s22;s9;s9;s25;s26;s28;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7512.inp" -scrdir="/scratch/" chk=000275905.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000275905 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 35 32 19 16 16 14 14 14 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 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 20 20 20 22 24 24 25 25 26 26 27 27 28 29 21 3 4 5 27 11 12 15 11 23 15 23 15 43 44 23 49 50 13 14 18 19 30 31 32 33 34 35 17 21 22 20 36 37 21 38 22 39 24 40 41 42 25 26 28 45 29 46 28 29 47 48 1.7266 1.5839 1.4325 1.4321 1.7138 1.5585 1.4392 1.4139 1.4659 1.3216 1.3373 1.4307 1.4079 1.0179 1.0107 1.401 1.0112 1.011 1.5316 1.5376 1.407 1.4075 1.1017 1.093 1.0978 1.0995 1.0962 1.0958 1.5007 1.4037 1.4043 1.5391 1.1104 1.1126 1.3931 1.0936 1.3938 1.0942 1.5024 1.1094 1.1125 1.0912 1.4052 1.4059 1.3947 1.0891 1.3939 1.0904 1.4005 1.4012 1.097 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 11 11 12 11 15 15 15 43 23 23 49 6 6 6 7 7 13 6 6 18 11 11 11 30 30 31 11 11 11 33 33 34 6 6 8 17 17 21 16 16 16 20 20 36 12 12 21 12 12 22 17 17 17 24 24 40 1 1 16 16 16 19 7 7 8 20 20 25 24 24 28 24 24 29 2 2 28 25 25 27 26 26 27 2 2 2 2 2 2 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 4 5 27 5 27 27 12 15 15 23 23 43 44 44 49 50 50 7 13 14 13 14 14 18 19 19 30 31 32 31 32 32 33 34 35 34 35 35 8 9 9 21 22 22 20 36 37 36 37 37 21 38 38 22 39 39 24 40 41 40 41 41 16 18 18 19 42 42 8 10 10 25 26 26 28 45 45 29 46 46 28 29 29 27 47 47 27 48 48 103.2713 103.3212 102.0263 122.9239 111.1386 111.2621 119.2103 118.5398 121.1741 121.2849 116.5482 115.4143 118.1662 113.9303 116.7996 116.942 115.3176 112.0954 108.7285 106.5171 108.1323 108.9631 112.4586 120.6914 119.383 119.9253 109.5796 113.0349 111.8027 107.7695 105.9851 108.3523 109.7048 111.7814 112.3193 106.7325 108.0651 108.0136 123.6282 118.8405 117.5292 121.7311 120.6158 117.6531 111.0296 110.6798 110.4225 109.6825 110.0356 104.8163 118.6984 120.6293 120.6721 119.9752 119.7059 120.317 110.6144 109.7795 109.809 111.2037 110.2661 105.0258 119.5566 117.8931 122.5499 121.1951 119.4873 119.3175 125.327 120.4266 114.1942 120.3841 120.0126 119.6025 120.0719 120.1226 119.8054 120.1133 119.9125 119.9742 120.0459 120.111 119.8416 120.2048 119.7214 120.0724 120.1642 119.7566 120.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 12 12 12 15 15 15 11 11 15 15 11 11 12 12 23 23 23 11 11 23 23 15 15 43 43 44 44 49 49 50 50 6 6 6 7 7 7 14 14 14 6 6 6 7 7 7 13 13 13 6 6 19 19 6 6 18 18 21 21 21 22 22 22 17 17 22 22 17 17 21 21 16 16 16 36 36 36 37 37 37 12 12 38 38 12 12 39 39 17 17 40 40 41 41 20 20 26 26 20 20 25 25 24 24 45 45 24 24 46 46 2 2 29 29 2 2 28 28 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 11 11 11 11 11 11 12 12 12 12 15 15 15 15 11 11 11 23 23 15 15 23 23 15 15 15 15 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 28 29 28 29 28 29 7 13 14 7 13 14 18 19 18 19 8 9 8 9 6 13 14 8 10 6 9 7 10 6 8 6 8 7 8 7 8 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 21 38 21 38 22 39 22 39 20 36 37 20 36 37 1 18 1 18 19 42 19 42 24 40 41 24 40 41 24 40 41 1 16 1 16 16 42 16 42 25 26 25 26 25 26 28 45 28 45 29 46 29 46 27 47 27 47 27 48 27 48 25 47 25 47 26 48 26 48 -90.2374 90.2121 19.2752 -160.2753 160.1484 -19.4021 -153.6657 -34.1741 87.2435 14.6189 134.1105 -104.4719 119.1616 -60.6479 -48.805 131.3856 -4.009 176.527 164.0361 -15.4279 -12.0709 -131.9112 105.5705 -1.2812 175.9351 -9.7265 169.7441 13.1903 -164.1783 -170.7757 9.7275 -30.9741 149.5292 20.6803 -161.8094 163.2558 -19.2338 -171.3225 68.4644 -54.1231 -49.3873 -169.6004 67.8121 70.9686 -49.2446 -171.832 177.7369 59.5444 -62.0586 56.6226 -61.5699 176.8271 -63.2527 178.5548 56.9518 179.946 -0.2087 -0.2455 179.5998 179.5903 0.0884 -0.2206 -179.7226 80.0973 -157.8424 -42.2344 -99.9871 22.0732 137.6812 -0.3312 179.4347 179.7507 -0.4833 -179.9246 0.208 -0.0057 -179.873 -178.4855 58.4263 -56.5581 58.8755 -64.2128 -179.1971 -55.9295 -179.0177 65.9979 -179.6211 0.6092 0.5336 -179.2361 0.349 -179.7834 179.8479 -0.2845 -98.4603 81.2169 23.798 -156.5248 139.8813 -40.4416 -179.9797 0.0696 0.3418 -179.6089 -179.9973 -0.0509 -0.3176 179.6288 -0.0211 -179.5886 179.9297 0.3623 -0.0276 179.5687 -179.9739 -0.3777 -179.8768 -0.3109 -0.3251 179.2408 179.9009 0.306 0.3495 -179.2454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 300 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= 25200 NPrTT= 126923 LenC2= 17867 LenP2D= 54042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.41D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00259 0.00294 0.00379 0.00510 0.00751 0.00782 0.00904 0.01186 0.01393 0.01504 0.01512 0.01537 0.01609 0.01703 0.01737 0.01831 0.01873 0.01933 0.02010 0.02034 0.02065 0.02079 0.02083 0.02087 0.02098 0.02103 0.02109 0.02111 0.02124 0.02127 0.02132 0.02244 0.03718 0.04174 0.04208 0.04714 0.05341 0.05394 0.05474 0.05502 0.05757 0.05931 0.05957 0.06829 0.08503 0.09154 0.09286 0.10334 0.12723 0.12834 0.14035 0.14701 0.15593 0.15760 0.15893 0.15942 0.15978 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16035 0.16045 0.16056 0.16131 0.16197 0.17698 0.21659 0.21778 0.22000 0.22191 0.22326 0.23012 0.23310 0.23740 0.24286 0.24621 0.24830 0.24862 0.24982 0.24993 0.24999 0.25001 0.25044 0.25135 0.25380 0.25977 0.27534 0.28072 0.28785 0.28930 0.29613 0.30204 0.31993 0.32280 0.32336 0.32423 0.32564 0.32671 0.32931 0.33520 0.33768 0.33946 0.34009 0.34016 0.34155 0.34231 0.34341 0.34551 0.34635 0.34696 0.34767 0.34912 0.35023 0.37976 0.39717 0.40349 0.41364 0.41491 0.41757 0.41875 0.42435 0.44494 0.44731 0.44868 0.45020 0.45238 0.45323 0.45652 0.45774 0.45790 0.45915 0.46171 0.46636 0.47236 0.52741 0.56242 0.58019 0.79732 1.04312 RFO step: Lambda=-4.70830983D-08. 1 2 0.00073874 0.00000029 0.00000023 0.00000017 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 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 3.47373 3.51492 3.03719 3.03663 3.52856 2.93603 2.70848 2.64105 2.78236 2.50712 2.52405 2.67406 2.60946 1.92196 1.92028 2.61277 1.91943 1.91873 2.91006 2.93605 2.68818 2.68230 2.08253 2.08364 2.08463 2.08567 2.08729 2.08933 2.86560 2.67804 2.68339 2.96051 2.08870 2.08882 2.65197 2.06640 2.66391 2.06669 2.86803 2.08892 2.08861 2.07195 2.68264 2.68698 2.66735 2.07058 2.66408 2.07111 2.65274 2.65533 2.06805 2.06807 1.84529 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2.07196 2.68264 2.68702 2.66733 2.07059 2.66405 2.07112 2.65277 2.65538 2.06806 2.06808 1.84538 1.84542 1.70744 2.13677 1.93525 1.93706 2.14296 2.02103 2.11918 2.03883 2.00728 2.03650 2.13231 2.10750 2.08137 2.07595 2.12479 1.92288 1.91315 1.89611 1.87764 1.90618 1.94798 2.08432 2.12746 2.07125 1.87260 1.97076 1.92551 1.90098 1.88279 1.90877 1.89855 1.92510 1.95416 1.88784 1.89317 1.90360 2.16046 2.06246 2.06026 2.14617 2.11442 2.02241 1.95852 1.91869 1.92095 1.90066 1.89067 1.87206 2.08413 2.08913 2.10983 2.09906 2.08660 2.09752 1.94867 1.89927 1.88810 1.93134 1.91925 1.87518 2.08343 2.04476 2.15479 2.13448 2.06539 2.08330 2.21596 2.09487 1.97220 2.11259 2.09332 2.07684 2.11548 2.08798 2.07970 2.11480 2.08578 2.08255 2.05692 2.05920 2.16706 2.04578 2.12531 2.11208 2.04637 2.12487 2.11192 -1.58305 1.56068 0.34041 -2.79904 2.77612 -0.36333 -2.51586 -0.45288 1.67987 0.63286 2.69584 -1.45460 2.05664 -1.06603 -1.09247 2.06804 -0.28650 2.85887 2.86211 -0.27570 -0.56212 -2.64682 1.51921 0.15072 -3.01171 -0.15662 2.98120 0.24900 -2.87300 3.08229 -0.05574 -0.18423 2.96092 0.03418 -3.12550 -3.05838 0.06513 -3.04487 1.14361 -0.99818 -0.95398 -3.04869 1.09271 1.13682 -0.95788 -3.09967 3.05345 0.98557 -1.13769 0.95560 -1.11228 3.04764 -1.11829 3.09702 0.97375 -3.13268 -0.00578 -0.00940 3.11750 3.11306 -0.03252 -0.00975 3.12785 1.39218 -2.77303 -0.71468 -1.72737 0.39061 2.44896 0.03088 -3.13328 -3.13168 -0.01266 3.11356 -0.02139 -0.00748 3.14076 -3.05690 1.08946 -0.94273 1.09799 -1.03883 -3.07102 -0.93265 -3.06948 1.18152 3.14074 0.02125 0.01402 -3.10547 0.01863 -3.12967 -3.11894 0.01594 -1.74810 1.36149 0.37024 -2.80335 2.43912 -0.73447 3.11589 -0.03391 0.00600 3.13938 -3.11725 0.03516 -0.00701 -3.13778 -0.00499 -3.14033 -3.13842 0.00943 0.00694 3.14069 3.13773 -0.01170 -3.13410 0.00129 0.00521 3.14060 3.13314 -0.00068 -0.00617 -3.13999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.002856 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.060754e-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 2 2 2 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 20 20 20 22 24 24 25 25 26 26 27 27 28 29 21 3 4 5 27 11 12 15 11 23 15 23 15 43 44 23 49 50 13 14 18 19 30 31 32 33 34 35 17 21 22 20 36 37 21 38 22 39 24 40 41 42 25 26 28 45 29 46 28 29 47 48 1.8382 1.86 1.6072 1.6069 1.8672 1.5537 1.4333 1.3976 1.4724 1.3267 1.3357 1.4151 1.3809 1.0171 1.0162 1.3826 1.0157 1.0153 1.5399 1.5537 1.4225 1.4194 1.102 1.1026 1.1031 1.1037 1.1045 1.1056 1.5164 1.4172 1.42 1.5666 1.1053 1.1054 1.4034 1.0935 1.4097 1.0936 1.5177 1.1054 1.1052 1.0964 1.4196 1.4219 1.4115 1.0957 1.4098 1.096 1.4038 1.4051 1.0944 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 11 11 12 11 15 15 15 43 23 23 49 6 6 6 7 7 13 6 6 18 11 11 11 30 30 31 11 11 11 33 33 34 6 6 8 17 17 21 16 16 16 20 20 36 12 12 21 12 12 22 17 17 17 24 24 40 1 1 16 16 16 19 7 7 8 20 20 25 24 24 28 24 24 29 2 2 28 25 25 27 26 26 27 2 2 2 2 2 2 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 4 5 27 5 27 27 12 15 15 23 23 43 44 44 49 50 50 7 13 14 13 14 14 18 19 19 30 31 32 31 32 32 33 34 35 34 35 35 8 9 9 21 22 22 20 36 37 36 37 37 21 38 38 22 39 39 24 40 41 40 41 41 16 18 18 19 42 42 8 10 10 25 26 26 28 45 45 29 46 46 28 29 29 27 47 47 27 48 48 105.7275 105.7324 97.8237 122.4315 110.8857 110.9873 122.7723 115.8015 121.4251 116.8045 115.0084 116.6781 122.1686 120.7458 119.2454 118.9485 121.7397 110.1716 109.6156 108.6296 107.586 109.2227 111.6104 119.4266 121.8857 118.679 107.2895 112.9146 110.3297 108.9212 107.8726 109.3629 108.7852 110.3015 111.9622 108.1618 108.4698 109.0676 123.7839 118.1713 118.0444 122.968 121.1479 115.8729 112.2125 109.9334 110.0634 108.9005 108.3276 107.2614 119.4031 119.7017 120.8899 120.268 119.5499 120.1818 111.6451 108.8199 108.1813 110.659 109.9703 107.4378 119.3676 117.1518 123.4689 122.2939 118.3409 119.3642 126.966 120.0176 113.007 121.0397 119.9381 118.9971 121.2066 119.6323 119.1595 121.1676 119.5063 119.3233 117.8511 117.9805 124.1683 117.2121 121.7709 121.016 117.2465 121.7458 121.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 5 12 12 12 15 15 15 11 11 15 15 11 11 12 12 23 23 23 11 11 23 23 15 15 43 43 44 44 49 49 50 50 6 6 6 7 7 7 14 14 14 6 6 6 7 7 7 13 13 13 6 6 19 19 6 6 18 18 21 21 21 22 22 22 17 17 22 22 17 17 21 21 16 16 16 36 36 36 37 37 37 12 12 38 38 12 12 39 39 17 17 40 40 41 41 20 20 26 26 20 20 25 25 24 24 45 45 24 24 46 46 2 2 29 29 2 2 28 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 11 11 11 11 11 11 12 12 12 12 15 15 15 15 11 11 11 23 23 15 15 23 23 15 15 15 15 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 28 29 28 29 28 29 7 13 14 7 13 14 18 19 18 19 8 9 8 9 6 13 14 8 10 6 9 7 10 6 8 6 8 7 8 7 8 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 21 38 21 38 22 39 22 39 20 36 37 20 36 37 1 18 1 18 19 42 19 42 24 40 41 24 40 41 24 40 41 1 16 1 16 16 42 16 42 25 26 25 26 25 26 28 45 28 45 29 46 29 46 27 47 27 47 27 48 27 48 25 47 25 47 26 48 26 -90.6839 89.4412 19.5151 -160.3597 159.0825 -20.7924 -144.1233 -25.9178 96.2734 36.2618 154.4674 -83.3415 117.7719 -61.1419 -62.6345 118.4518 -16.3813 163.8448 163.9982 -15.7757 -32.2392 -151.686 87.0035 8.6753 -172.5248 -9.0066 170.7675 14.2591 -164.612 176.6301 -3.157 -10.6517 169.5613 1.9318 -179.1099 -175.1564 3.8019 -174.4669 65.5142 -57.2023 -54.6663 -174.6852 62.5983 65.1387 -54.8802 -177.5967 174.9558 56.4741 -65.1779 54.7617 -63.72 174.628 -64.0736 177.4447 55.7927 -179.481 -0.315 -0.5323 178.6337 178.3615 -1.8641 -0.5602 179.2143 79.7658 -158.8832 -40.9472 -98.966 22.3849 140.3209 1.7617 -179.5203 -179.4445 -0.7264 178.3948 -1.2287 -0.4228 179.9537 -175.1623 62.4084 -54.0255 62.8959 -59.5334 -175.9673 -53.4518 -175.8811 67.685 179.9575 1.2131 0.8017 -177.9427 1.0632 -179.317 -178.7098 0.91 -100.1193 78.0407 21.2497 -160.5903 139.7895 -42.0505 178.5195 -1.9515 0.3425 179.8714 -178.5971 2.0182 -0.3995 -179.7842 -0.2857 -179.9287 -179.8168 0.5402 0.3952 179.9475 179.781 -0.6667 -179.5688 0.0771 0.2977 179.9436 179.5143 -0.0416 -0.3521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 416.7520031999997 AuxInfo=1/0/N:13,14,20,25,26,17,22,19,28,29,18,24,16,12,27,21,23,15,11,1,3,10,9,8,7,6,4,5,2/E:(1,2)(4,5)(9,10)(27,28)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1/rA:50ClSFO1O1NN2N2NNCC3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s6s7;s6;s11;s11;s6s8s9;;s16;s12;s12;s17;s1s16s18;s16s19;s7s8s10;s20;s24;s24;s2;s25s27;s26s27;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s20;s20;s22;s9;s9;s25;s26;s28;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.412506 0.000000 8.962781 1.583889 0.000000 9.358723 1.432470 2.366931 0.000000 8.565904 1.432058 2.367432 2.516487 0.000000 5.149333 12.416288 13.016689 12.980611 12.914764 0.000000 7.192370 14.686191 15.381587 15.226185 15.109525 2.509258 0.000000 6.674980 14.417708 14.876781 15.075887 14.882202 2.425207 2.445524 0.000000 5.083585 12.492502 12.812587 13.200177 13.008914 2.429307 4.212455 2.347521 0.000000 8.416819 16.380608 16.947708 17.034105 16.756867 4.153299 2.363221 2.377518 4.690511 0.000000 6.261258 13.365633 14.091525 13.851850 13.837843 1.558457 1.465916 2.911583 3.849385 3.720913 0.000000 3.986616 10.985813 11.615779 11.554972 11.484075 1.439217 3.793392 3.714790 2.857211 5.518830 2.586375 0.000000 5.902154 12.874902 13.736048 13.363990 13.237839 2.511469 2.427396 4.140037 4.839873 4.642073 1.531619 2.871200 0.000000 7.223051 13.628745 14.357930 13.971532 14.229776 2.481013 2.444977 3.776040 4.590445 4.567682 1.537571 3.294225 2.551324 0.000000 5.541947 13.101001 13.564800 13.746007 13.593683 1.413879 2.807313 1.337293 1.407870 3.574804 2.556040 2.485371 3.685714 3.430114 0.000000 2.709739 8.190573 8.909208 8.765789 8.692351 4.263570 6.502090 6.441787 4.981226 8.278086 5.196611 2.824492 4.898232 5.647080 5.148926 0.000000 3.053023 6.716826 7.509352 7.295192 7.220969 5.764199 7.972902 7.919777 6.339290 9.759573 6.653406 4.325170 6.230370 7.037302 6.620019 1.500691 0.000000 2.678182 10.322839 10.915129 11.039286 10.699003 2.473504 4.651820 4.260477 3.011352 6.070187 3.665047 1.407017 3.647220 4.627613 3.057309 2.452630 3.829354 0.000000 4.504683 10.394810 11.089058 10.811583 11.007449 2.457716 4.586592 4.819597 3.939856 6.559144 3.173843 1.407540 3.321777 3.285817 3.621983 2.437707 3.811061 2.436559 0.000000 3.447294 6.019618 6.537558 6.671253 6.672893 6.483919 8.871345 8.436839 6.537709 10.482436 7.589748 5.088084 7.400189 7.919096 7.108839 2.505679 1.539063 4.525197 4.636126 0.000000 1.726630 8.945293 9.572964 9.681958 9.308412 3.734852 5.940649 5.633952 4.148333 7.455300 4.829056 2.408944 4.578753 5.619492 4.392165 1.403689 2.537356 1.393123 2.778179 3.269570 0.000000 3.998896 9.031639 9.773719 9.429433 9.659863 3.735669 5.895511 6.070391 4.867829 7.857936 4.479779 2.425756 4.331577 4.601869 4.807538 1.404299 2.524016 2.805877 1.393820 3.433535 2.402526 0.000000 7.322127 15.093556 15.674792 15.708351 15.516293 2.769508 1.321649 1.430735 3.639381 1.400952 2.430607 4.161645 3.535791 3.362204 2.354924 6.953635 8.445933 4.839095 5.164768 9.173857 6.216814 6.476125 0.000000 4.451434 4.517180 5.090179 5.207146 5.210408 7.952570 10.301066 9.925663 8.015291 11.943861 9.001701 6.539636 8.699987 9.307288 8.601206 3.830396 2.500861 5.931943 6.025535 1.502444 4.606319 4.734446 10.641356 0.000000 5.783812 3.999114 4.586917 4.348679 5.005147 8.781152 11.125490 10.828775 8.936881 12.871217 9.762057 7.386334 9.497187 9.870489 9.492066 4.721367 3.412991 6.981147 6.653964 2.523390 5.713800 5.324230 11.527542 1.405170 0.000000 4.436248 3.999214 4.586718 5.003315 4.352651 8.682365 10.966927 10.562248 8.656543 12.510748 9.738911 7.274083 9.321583 10.216676 9.272991 4.583129 3.251255 6.444311 6.952666 2.519352 5.073770 5.704610 11.269343 1.405935 2.429599 0.000000 6.828700 1.713816 2.564577 2.599962 2.601533 10.717707 13.012199 12.711324 10.789711 14.691663 11.696700 9.291130 11.260470 11.972729 11.392164 6.511539 5.056887 8.641713 8.719836 4.305804 7.273700 7.370916 13.399441 2.803365 2.423186 2.422661 0.000000 6.839362 2.702249 3.379414 2.965023 3.860679 10.138552 12.458630 12.191259 10.286731 14.215097 11.092754 8.730752 10.752677 11.209528 10.856085 6.007033 4.610613 8.268892 8.002800 3.803593 6.957313 6.650580 12.878847 2.425609 1.394663 2.798573 1.400511 0.000000 5.747027 2.703735 3.380527 3.861105 2.969751 10.052635 12.316816 11.955008 10.044110 13.889542 11.071720 8.635557 10.597486 11.514188 10.664850 5.898667 4.491976 7.821320 8.251678 3.800653 6.442600 6.957606 12.648060 2.426110 2.799446 1.393889 1.401246 2.424453 0.000000 6.896413 13.730013 14.653141 14.177870 14.065735 3.471355 2.586719 4.743773 5.786027 4.722537 2.165729 3.961971 1.101651 2.885410 4.533859 5.895274 7.164016 4.732080 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2.466018 4.532088 4.291406 3.177756 5.961191 3.686448 1.422525 3.743026 4.781072 3.127842 2.484216 3.881435 0.000000 4.630468 10.643485 11.368661 11.146623 11.288106 2.493637 4.664677 4.794413 3.769615 6.553194 3.283936 1.419411 3.347447 3.609752 3.566859 2.478396 3.865583 2.444645 0.000000 3.582887 6.173647 6.701238 6.909579 6.907594 6.578095 8.919871 8.478981 6.569292 10.453036 7.748828 5.187559 7.557920 8.303300 7.164918 2.559307 1.566635 4.609195 4.711568 0.000000 1.838219 9.116141 9.761095 9.963409 9.496176 3.746135 5.851185 5.663828 4.277222 7.360790 4.886340 2.439917 4.687674 5.855408 4.450267 1.417156 2.578112 1.403364 2.792801 3.346329 0.000000 4.114085 9.269466 10.056448 9.749059 9.934469 3.776319 5.957277 6.061080 4.747232 7.847744 4.600678 2.453369 4.381081 4.969239 4.779738 1.419987 2.558012 2.812816 1.409678 3.494765 2.404365 0.000000 7.279807 15.227463 15.786761 15.973262 15.644000 2.720477 1.326709 1.415051 3.589915 1.382616 2.385321 4.108265 3.612293 3.168675 2.320433 6.947902 8.455624 4.754320 5.174809 9.184224 6.149582 6.483288 0.000000 4.537211 4.656387 5.248401 5.438718 5.442364 8.061446 10.361730 9.978972 8.063438 11.921546 9.186186 6.655244 8.882731 9.741844 8.670729 3.898214 2.551823 6.016267 6.133537 1.517699 4.680238 4.833484 10.661974 0.000000 5.904313 4.120856 4.745753 4.538166 5.245669 8.958050 11.287304 10.928829 8.978974 12.927586 10.024410 7.560367 9.725313 10.403720 9.599527 4.837906 3.495320 7.114533 6.826735 2.557442 5.830016 5.486882 11.626258 1.419590 0.000000 4.445069 4.121696 4.736711 5.246925 4.545285 8.743502 10.941109 10.591859 8.744323 12.424854 9.869318 7.350753 9.476455 10.595600 9.329599 4.615164 3.280865 6.485963 7.027785 2.545416 5.107300 5.771904 11.229466 1.421891 2.448267 0.000000 6.826309 1.867235 2.809229 2.865217 2.866716 10.801334 13.039094 12.742042 10.830149 14.635130 11.862825 9.381758 11.417167 12.421091 11.442142 6.548021 5.076224 8.685979 8.817890 4.306527 7.304945 7.459820 13.389627 2.789164 2.403132 2.403267 0.000000 6.947416 2.811801 3.563441 3.141227 4.107483 10.323170 12.621862 12.304208 10.355198 14.276586 11.365317 8.913420 10.991246 11.764660 10.978535 6.129343 4.702452 8.407037 8.187674 3.859095 7.078316 6.823851 12.983612 2.466566 1.411498 2.840450 1.403769 0.000000 5.739297 2.814773 3.552095 4.112320 3.151560 10.133487 12.307561 12.000078 10.147799 13.815096 11.225537 8.732421 10.767506 11.935688 10.738383 5.951383 4.541998 7.873253 8.357025 3.849513 6.486169 7.056987 12.623058 2.466596 2.839910 1.409771 1.405142 2.482055 0.000000 7.118214 14.075512 15.056072 14.607011 14.414422 3.467301 2.591467 4.805020 5.811468 4.839937 2.143504 4.005801 1.102028 2.804943 4.573251 6.031915 7.340010 4.829436 4.343376 8.585939 5.755965 5.356771 3.908689 9.876352 10.682483 10.460462 12.354256 11.924190 11.721918 0.000000 5.915362 12.401885 13.375520 12.889689 12.826041 2.854032 3.415838 4.935554 5.176535 5.739313 2.215717 2.778447 1.102615 2.808754 4.224506 4.384180 5.658095 3.686053 2.740384 6.908764 4.365322 3.612244 4.520821 8.184899 8.929335 8.857050 10.669015 10.178431 10.113179 1.793953 0.000000 5.455667 12.868391 13.781420 13.548618 13.121927 2.747501 2.703933 4.367460 4.966719 4.792550 2.183735 2.962710 1.103137 3.517013 3.890144 4.836514 6.155752 3.358637 3.671195 7.370689 4.285490 4.526465 3.751816 8.653670 9.616012 9.093816 11.137673 10.843009 10.375121 1.782574 1.799784 0.000000 8.389956 15.090810 15.902314 15.508297 15.668242 3.479986 2.660620 4.172336 5.325033 4.458316 2.176346 4.434080 2.822278 1.103690 4.151531 6.886911 8.288159 5.697760 4.549826 9.258009 6.764727 5.851338 3.527383 10.665704 11.307126 11.501252 13.298903 12.645465 12.820485 2.618622 3.167479 3.830667 0.000000 7.897427 14.673479 15.292890 15.144202 15.340565 2.734350 2.755942 3.028799 3.910466 4.061577 2.196548 3.828979 3.515197 1.104546 2.943776 6.466258 7.917222 5.127346 4.069094 8.624831 6.266336 5.460839 2.986642 10.102201 10.754136 10.993492 12.833941 12.143513 12.357445 3.809133 3.820684 4.355295 1.788331 0.000000 7.366459 13.532846 14.308061 13.897281 14.208027 2.832028 3.440196 4.284750 4.586235 5.390486 2.218390 3.335424 2.805959 1.105625 3.724820 5.482843 6.828612 4.734297 3.040248 7.711243 5.601443 4.300024 4.162208 9.107211 9.658677 10.047206 11.738204 11.006345 11.352232 3.167544 2.603683 3.815876 1.792682 1.800091 0.000000 4.209597 6.763267 7.775001 7.208923 7.404764 6.296049 8.395102 8.547492 7.043701 10.289563 7.098418 4.886023 6.563264 7.559916 7.251408 2.159634 1.105295 4.626545 4.069306 2.190397 3.449245 2.669508 8.962801 2.812824 3.339252 3.702388 5.038533 4.485614 4.765054 7.457409 5.714433 6.478700 8.356959 8.117879 6.839123 0.000000 2.796334 6.624348 7.572538 7.428843 6.943866 6.305978 8.317619 8.403574 6.934534 10.036225 7.214743 4.902363 6.633071 8.006866 7.162009 2.161332 1.105355 4.149188 4.579536 2.182937 2.781828 3.378542 8.803780 2.729269 3.840194 2.957023 4.907110 4.832062 4.153953 7.571168 5.992543 6.256786 8.820760 8.563449 7.492788 1.780040 0.000000 2.889080 11.141259 11.674488 12.072167 11.428530 2.685162 4.357309 3.959205 3.112677 5.452653 3.860771 2.181920 4.021706 5.142431 3.012739 3.469503 4.755003 1.093493 3.437522 5.390388 2.177343 3.906044 4.400966 6.742629 7.930047 7.050483 9.347566 9.182920 8.422720 5.037976 4.239269 3.443041 6.003618 5.410693 5.313828 5.582840 4.863673 0.000000 5.724014 11.365741 12.106456 11.751091 12.088033 2.729046 4.608858 4.869994 4.102368 6.550813 3.161450 2.177601 3.370393 3.004201 3.770515 3.462931 4.732919 3.437208 1.093645 5.537092 3.886325 2.175638 5.176809 6.921531 7.459597 7.916065 9.560719 8.817814 9.211178 4.205287 2.709344 3.993298 3.903743 3.457960 2.207691 4.753438 5.512451 4.344166 0.000000 4.355303 6.657326 7.076395 7.213317 7.581079 6.469617 8.887275 8.330998 6.335046 10.412531 7.653573 5.135577 7.608475 8.017631 7.002337 2.817353 2.189430 4.819483 4.485302 1.105411 3.748921 3.332850 9.113345 2.170054 2.678078 3.441281 4.819462 4.079209 4.621775 8.633737 6.920841 7.571533 8.997713 8.255347 7.355881 2.506575 3.089086 5.682041 5.159505 0.000000 2.940996 6.640422 6.969762 7.554522 7.256715 6.358758 8.699962 8.052156 6.075434 10.038010 7.651470 5.035593 7.576262 8.331676 6.778409 2.741469 2.180931 4.247485 4.852817 1.105244 3.043326 3.844624 8.833389 2.161196 3.374951 2.735208 4.803076 4.566885 4.108400 8.643868 7.069061 7.292805 9.325999 8.576935 7.866179 3.088295 2.543687 4.861107 5.770297 1.782061 0.000000 4.983672 8.987685 9.843511 9.294715 9.761807 4.659147 6.748219 6.937929 5.628171 8.715867 5.324638 3.442235 5.043579 5.443722 5.675053 2.167187 2.745191 3.909218 2.169135 3.610147 3.400888 1.096427 7.337620 4.766057 5.145119 5.853639 7.232786 6.445180 7.030362 5.915509 4.131228 5.320445 6.255906 5.952319 4.603520 2.422451 3.669768 5.002395 2.497211 3.274870 4.225724 0.000000 6.039788 13.314222 13.471041 14.129787 13.915851 3.288736 4.712870 2.480873 1.017059 4.670558 4.540729 3.822344 5.771243 5.034414 2.049951 5.902259 7.214163 4.051806 4.775529 7.273288 5.112809 5.715095 3.872403 8.736324 9.659849 9.376594 11.470050 11.019306 10.766548 6.619703 6.127163 5.803689 5.992134 4.478226 5.405590 7.930878 7.755999 3.817232 5.069921 7.025072 6.688067 6.579765 0.000000 4.913991 11.778750 12.040692 12.517309 12.438454 2.615334 4.803851 3.259720 1.016170 5.557419 4.106655 2.530514 5.072430 4.573263 2.105598 4.260951 5.559269 2.849283 3.231538 5.654016 3.699493 4.020805 4.421749 7.148125 8.015537 7.900035 9.918462 9.397528 9.296056 6.062005 5.132591 5.154159 5.652549 4.278428 4.607451 6.217376 6.202324 3.068591 3.656427 5.357452 5.201117 4.858536 1.767406 0.000000 6.316987 4.979670 5.535807 5.132831 6.215101 8.711620 11.064667 10.688669 8.733523 12.738021 9.744591 7.355198 9.522202 9.967489 9.354335 4.804703 3.645582 7.108647 6.477231 2.766150 5.931143 5.179357 11.407928 2.180351 1.095703 3.442158 3.399584 2.167952 3.935603 10.462752 8.681643 9.536349 10.866861 10.279176 9.158779 3.319693 4.254634 8.004706 6.978350 2.449368 3.683506 4.684102 9.426451 7.744416 0.000000 3.613764 4.983073 5.523654 6.219996 5.145554 8.312394 10.425959 10.064874 8.296348 11.813070 9.456450 6.964564 9.063226 10.317435 8.852679 4.395520 3.270108 5.942406 6.845637 2.743301 4.594630 5.700429 10.675604 2.181285 3.441192 1.095984 3.401210 3.936414 2.168411 10.054212 8.546862 8.576108 11.220208 10.716448 9.870566 3.943240 2.725706 6.374429 7.817916 3.777901 2.570094 5.979461 8.900389 7.527090 4.347669 0.000000 7.979579 2.928144 3.621595 2.690046 4.417562 11.083454 13.390096 13.086108 11.125479 15.088129 12.087580 9.687861 11.721647 12.378924 11.753061 6.952192 5.560627 9.287402 8.857250 4.750214 7.990895 7.498356 13.772727 3.466290 2.194675 3.934607 2.179766 1.094365 3.465866 12.628362 10.858961 11.645114 13.241431 12.748092 11.561221 5.198864 5.776190 10.110215 9.392880 4.791992 5.517432 6.992802 11.791902 10.146919 2.521735 5.030578 0.000000 6.064288 2.932433 3.601645 4.426607 2.707238 10.772287 12.866726 12.581172 10.785426 14.314710 11.856501 9.394514 11.351606 12.663458 11.357486 6.675627 5.321627 8.426737 9.131052 4.736946 7.054194 7.868356 13.171768 3.466595 3.934080 2.192858 2.180911 3.465598 1.094376 12.291749 10.751694 10.871499 13.534003 13.104447 12.134484 5.618471 4.761327 8.873147 10.034055 5.590564 4.844117 7.921190 11.375333 9.982111 5.029766 2.522470 4.356734 0.000000 8.899905 17.061177 17.666165 17.843569 17.378039 4.711167 2.556297 3.271775 5.557201 1.015719 4.009735 6.049673 4.861947 4.649863 4.367380 8.817018 10.303342 6.570833 7.109133 11.117310 7.949352 8.397553 2.077380 12.565707 13.575491 13.040311 15.247453 14.909243 14.415357 4.735358 5.913407 4.897490 4.548061 4.530114 5.737643 10.803405 10.542439 6.068541 7.070500 11.116228 10.743069 9.240415 5.659847 6.446587 13.398634 12.415835 15.722495 14.892598 0.000000 8.608267 16.792402 17.216870 17.631313 17.169293 4.606709 3.253209 2.463221 4.637518 1.015346 4.458259 5.935452 5.621064 5.070169 3.761964 8.699295 10.181788 6.351053 7.091136 10.763945 7.746155 8.363510 2.074013 12.236105 13.262202 12.721157 14.957902 14.614247 14.116585 5.801719 6.575171 5.619944 5.291544 4.637550 6.096876 10.792040 10.485194 5.761213 7.129413 10.705649 10.268050 9.258806 4.455105 5.628223 13.082113 12.087065 15.437301 14.602367 1.774168 0.000000 0.5184145 0.0373038 0.0366229 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= 302 305 306 307 308 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 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= 25200 NPrTT= 126923 LenC2= 17666 LenP2D= 53324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.08D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 302 302 303 304 305 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2115.90553169001 -2115.40577531074 0.499756379275 -2116.21999822767 -0.814222916937 -2113.38867528761 2.831322940066 -2116.63153412503 -3.242858837424 -2116.73003665432 -0.098502529289 -2116.78170271302 -0.051666058699 -2116.78804053713 -0.006337824113 -2116.78939256342 -0.001352026286 -2116.78953313227 -0.000140568855 -2116.78954489115 -0.000011758878 -2116.78955557469 -0.000010683538 -2116.78957303382 -0.000017459126 -2116.78956735839 0.000005675422 -2116.78957420998 -0.000006851588 -2116.78957441313 -0.000000203148 -2116.78957441686 -0.000000003726 -2116.78957441710 -0.000000000246 -2116.78957441725 -0.000000000151 -2116.78957441724 0.000000000012 -2116.78957442 20 2.110777030117e+03 -1.083384342476e+04 3.676855909101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 402653184 MDV= 402405139 LenX= 402405139 LenY= 402283594 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. -2.50072191e+00 1.38698556e+00 3.41446529e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 16 9 8 8 7 7 7 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 0.022349590 -0.019062205 -0.038527446 -0.096418829 0.011495552 -0.001926143 0.044371737 0.104211716 -0.086480360 0.067822202 0.044838891 0.180693247 0.049521508 -0.170783870 -0.088451051 0.000870621 0.000738493 -0.020353480 -0.006640007 -0.004160025 -0.002702436 -0.003831393 -0.005040451 -0.002898769 -0.009325472 -0.001646705 0.012771027 0.008263898 0.009770565 0.008078239 -0.004088019 0.010060805 -0.006696167 -0.015552946 0.007252376 0.000258328 -0.001642205 -0.009564556 0.003392398 -0.006851015 -0.000724900 0.009287205 -0.003695003 -0.003014624 0.003675076 0.006395855 -0.004028254 0.006196887 0.002689680 -0.010921535 0.006747525 -0.006294827 -0.001611195 -0.003791653 -0.003507378 0.004408017 0.007520193 -0.001072485 0.010047721 -0.008231384 -0.015929579 0.012320424 0.022422372 0.001615013 0.000949427 0.004931144 0.012335546 0.002134663 -0.000470881 -0.008775703 0.007374109 -0.002929831 -0.000177012 -0.000491964 0.001129930 -0.001252071 -0.002280848 -0.000723651 -0.062597914 0.009529613 -0.003264479 0.011661829 0.008830205 0.013619564 0.009341759 -0.011713540 -0.012538252 -0.002763015 0.003054513 0.001233361 0.005746026 0.001711908 0.003106053 0.000264931 0.000612437 -0.005100596 -0.001760994 -0.003055418 0.001801857 -0.001740302 0.003913154 -0.004598409 0.000986896 -0.001607904 0.003199615 -0.001719541 0.002940503 -0.001983826 -0.000282324 0.004569837 -0.001187658 -0.000329859 0.000532930 0.000752411 0.003907338 0.001037205 -0.003406750 0.001218284 -0.002865981 0.002311981 0.001192433 -0.003239563 0.003602786 0.002583771 0.000020402 0.002288774 -0.006461775 -0.004037199 -0.003129657 0.011370296 -0.000287498 0.003978674 -0.001758605 0.002809390 0.002125550 -0.001604231 -0.001041264 -0.002645970 0.000850113 -0.000900083 -0.000845501 0.000867397 0.000584062 0.000977526 -0.002017059 -0.008669951 0.005435358 0.001862844 0.005000614 -0.008652733 0.180693247 0.028272208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2116.90148529324 -2116.90150347988 -0.000018186640 -2116.90150245083 0.000001029044 -2116.90150362182 -0.000001170991 -2116.90150365373 -0.000000031909 -2116.90150367234 -0.000000018603 -2116.90150367397 -0.000000001639 -2116.90150367431 -0.000000000339 -2116.90150367445 -0.000000000134 -2116.90150367441 0.000000000035 -2116.90150367 10 2.108507185165e+03 -1.070894338907e+04 3.616327615878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 402653184 MDV= 402405139 LenX= 402405139 LenY= 402283594 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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V V V V V V V V V V V V V V V V V V -100.724545 -88.339980 -24.256245 -18.810352 -18.810311 -14.041029 -14.027929 -13.998011 -13.975977 -13.955522 -10.019274 -9.990801 -9.989778 -9.983830 -9.980170 -9.977182 -9.961454 -9.961314 -9.960861 -9.952288 -9.951148 -9.949519 -9.940123 -9.939837 -9.935523 -9.934370 -9.934214 -9.885967 -9.882810 -9.203502 -7.930682 -7.029024 -7.015698 -7.015333 -5.950564 -5.949082 -5.947777 -1.058701 -0.995899 -0.935786 -0.928765 -0.870313 -0.849319 -0.835592 -0.829407 -0.796242 -0.783052 -0.775841 -0.766680 -0.733083 -0.726845 -0.701267 -0.690331 -0.686340 -0.653822 -0.624927 -0.612356 -0.600322 -0.590376 -0.579827 -0.565618 -0.560329 -0.552428 -0.523470 -0.512576 -0.499803 -0.493880 -0.475898 -0.471450 -0.469368 -0.462878 -0.458479 -0.446636 -0.439823 -0.432408 -0.431526 -0.425910 -0.419520 -0.413035 -0.407493 -0.405802 -0.400444 -0.394287 -0.391571 -0.381532 -0.369227 -0.359683 -0.355907 -0.355767 -0.345627 -0.343270 -0.339542 -0.332960 -0.327011 -0.326401 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5.870063 5.895884 5.922379 7.255175 8.822953 22.252034 22.323815 22.417532 22.466131 22.487560 22.510754 22.528897 22.551821 22.564387 22.579934 22.617540 22.638787 22.648908 22.649769 22.667969 22.672242 22.692149 22.737243 22.765060 31.454727 31.477735 31.560942 31.567900 31.589005 41.392906 41.401264 52.851873 191.481768 217.728855 137.016869 121.098320 37.171977 29.117850 29.117855 22.045385 22.045729 22.046195 22.045946 22.046251 15.958645 15.952963 15.955085 15.958529 15.962451 15.956324 15.954405 15.955547 15.954432 15.954766 15.954637 15.954455 15.952983 15.954582 15.953890 15.956740 15.956255 15.955581 15.954921 21.398232 18.407619 20.479550 20.497362 20.497373 17.469303 17.476920 17.477217 3.335257 3.192237 1.795758 2.881923 1.883014 1.868298 1.553907 1.913229 2.016952 2.067339 2.097374 1.733326 1.732205 1.627595 1.811795 1.989823 1.728813 2.196744 1.403611 1.843499 1.465837 1.775125 1.535689 1.607276 1.597699 1.528676 1.432523 1.736269 1.489423 1.552616 1.297552 2.208348 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1.684368 1.642972 1.754586 1.939659 1.816180 1.678619 1.753446 1.914497 1.536050 1.845706 1.961996 2.102842 2.150883 2.311977 2.099869 1.723878 1.769801 2.185472 1.978156 2.110449 1.987528 1.947886 2.205398 2.150494 2.394709 2.448989 2.125537 1.939837 1.964512 2.116032 2.098847 2.005043 2.427109 2.292797 2.580669 2.222566 2.293622 2.363506 2.699096 2.346375 2.615873 2.695508 2.523127 2.526249 2.279125 2.776233 2.337574 3.156872 2.400034 2.505544 2.750898 2.520842 2.461106 2.051191 2.372229 2.093101 2.379604 2.131247 2.496274 2.517849 2.534148 2.235866 2.283089 2.560966 2.414829 2.342618 2.488142 2.415636 2.473516 2.650592 2.519339 2.568254 2.591178 2.762959 2.635932 2.594787 2.749481 2.699128 2.642493 2.717318 2.803094 2.800105 3.160458 3.170417 3.185102 3.031376 2.971918 3.147891 3.144263 3.048645 3.014412 3.075763 3.085518 2.988429 3.089588 3.135163 2.787700 3.081276 3.008485 3.135571 2.980996 2.744913 2.719217 2.604859 2.740401 2.967542 2.659352 3.040735 2.652831 2.797920 2.697801 2.785827 2.797163 2.763488 2.939507 2.916302 2.876888 2.844227 3.011983 3.185478 4.974334 3.403010 3.007765 4.767308 3.392130 2.996077 3.030763 3.965792 4.064391 4.270060 5.683663 13.792454 13.873466 13.883000 16.516428 16.576948 16.510391 29.691843 34.878230 57.408484 57.404112 57.396688 57.399680 57.412198 57.410479 57.407531 57.412797 57.410358 57.405022 57.403861 57.375869 57.378524 57.399452 57.393804 57.396979 57.399653 57.383250 57.384969 80.071349 80.073179 80.072644 80.070102 80.070616 105.854696 105.854485 135.458528 495.280515 561.965199 2.108507185165D+03 PT12402.200S 2018-03-19T22:20:04.000+01:00 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 Cl S F O O N N N 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 -0.001933 1.258751 -0.328817 -0.527959 -0.526552 -0.311895 -0.077649 -0.154779 -0.600636 -0.577920 0.199218 0.397250 -0.727537 -0.683591 0.170706 0.671258 -0.611452 -0.343067 -0.356046 -0.596196 -0.402080 -0.445236 -0.052708 0.555514 -0.408213 -0.375344 -0.202696 -0.210014 -0.217699 0.251998 0.226925 0.238370 0.237931 0.237761 0.196644 0.240339 0.255593 0.292216 0.234828 0.233653 0.250219 0.247299 0.331529 0.315609 0.256728 0.263357 0.279066 0.279374 0.307592 0.310289 0.00000 -14.04103 -14.02793 -13.99801 -13.97598 -13.95552 -10.01927 -9.99080 -9.98978 -9.98383 -9.98017 -9.97718 -9.96145 -9.96131 -9.96086 -9.95229 -9.95115 -9.94952 -9.94012 -9.93984 -9.93552 -9.93437 -9.93421 -9.88597 -9.88281 -9.20350 -7.93068 -7.02902 -7.01570 -7.01533 -5.95056 -5.94908 -5.94778 -1.05870 -0.99590 -0.93579 -0.92876 -0.87031 -0.84932 -0.83559 -0.82941 -0.79624 -0.78305 -0.77584 -0.76668 -0.73308 -0.72684 -0.70127 -0.69033 -0.68634 -0.65382 -0.62493 -0.61236 -0.60032 -0.59038 -0.57983 -0.56562 -0.56033 -0.55243 -0.52347 -0.51258 -0.49980 -0.49388 -0.47590 -0.47145 -0.46937 -0.46288 -0.45848 -0.44664 -0.43982 -0.43241 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0.16061 0.23061 1.17427 0.81423 0.72842 0.68126 0.91774 0.90287 0.88343 0.20757 0.20039 0.16558 1.17443 0.81434 0.78276 0.17314 0.89531 0.81498 0.81915 0.01683 0.12748 0.16874 1.17438 0.81391 0.75421 0.38412 0.90924 0.79813 0.87893 -0.14313 0.11253 -0.31629 1.17427 0.81412 0.72142 0.70322 0.85247 0.89335 0.92625 0.07489 0.17374 0.26088 1.17436 0.81393 0.75099 0.53976 0.90526 0.79290 0.92643 0.04481 0.20054 0.20094 1.17437 0.81398 0.75163 0.54227 0.91940 0.79170 0.90771 0.07885 0.22863 0.16584 1.17426 0.81412 0.72177 0.70844 0.85389 0.89007 0.93052 0.07474 0.16855 0.24700 1.17450 0.81375 0.73949 0.76508 0.90624 0.82072 0.80240 0.08780 0.21204 0.00494 1.17439 0.81400 0.75128 0.56341 0.92108 0.78556 0.90559 0.10485 0.22810 0.16033 1.17443 0.81436 0.78145 0.24220 0.84131 0.83062 0.85978 0.06404 0.25623 0.15290 1.17446 0.81392 0.76244 0.40194 0.91423 0.81032 0.83627 -0.15881 -0.00553 -0.07990 1.17440 0.81402 0.75338 0.56342 0.90648 0.84200 0.86162 0.06832 0.22056 0.19372 1.17439 0.81402 0.75315 0.56514 0.91385 0.83245 0.86559 0.08298 0.17689 0.18526 1.17444 0.81390 0.75197 0.61613 0.75548 0.90257 0.92065 -0.05812 0.13899 0.09278 1.17439 0.81404 0.75571 0.54875 0.93170 0.82058 0.86097 0.04495 0.12479 0.14366 1.17438 0.81403 0.75525 0.55370 0.91818 0.83986 0.85566 -0.00605 0.18051 0.14103 0.50814 0.24652 0.51320 0.27007 0.50937 0.25386 0.50749 0.25451 0.51001 0.25291 0.51325 0.29163 0.51373 0.25055 0.51006 0.23390 0.50808 0.20493 0.51402 0.23400 0.51330 0.25787 0.51021 0.24014 0.51463 0.24293 0.48641 0.17520 0.48989 0.17346 0.51357 0.23367 0.51207 0.22596 0.50628 0.20705 0.50624 0.20733 0.49083 0.18990 0.49016 0.18674 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 Cl S F O O N N N 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 -0.063218 1.092193 -0.346457 -0.480544 -0.478867 -0.312783 -0.086717 -0.164321 -0.626101 -0.612139 0.189052 0.356030 -0.722149 -0.675757 0.212839 0.633973 -0.594595 -0.349913 -0.374364 -0.583350 -0.326945 -0.408592 -0.017331 0.530644 -0.397912 -0.363731 -0.108780 -0.219540 -0.226548 0.245340 0.216729 0.236771 0.238004 0.237079 0.195115 0.235720 0.256048 0.286992 0.251973 0.228830 0.249654 0.242433 0.338388 0.336650 0.252755 0.261971 0.286672 0.286436 0.319268 0.323097 0.00000 -2.57680663e+00 1.09009604e+00 4.52704840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5496 2.7707 1.1507 7.2040 -285.8290 -185.4639 -177.8233 -0.7657 12.0850 2.2064 -69.4569 30.9082 38.5488 -0.7657 12.0850 2.2064 -1202.2912 71.4024 66.4554 -73.3397 28.8963 -9.6948 -108.0275 26.4365 19.1719 24.7239 -40791.8304 -1122.4911 -1698.8839 476.6226 1316.6551 28.9507 -96.5878 258.3338 -67.6058 -5882.4963 -5654.4634 -442.7831 103.0757 182.2575 -42.9727 0 -2116.9015037 4.47E-9 1.879E-5 -51.6395246,22.9794661,28.6600585,-0.5692809,8.9848801,1.6403826 C01 [X(C19H21Cl1F1N5O2S1)] -2.5768066 1.090096 0.4527048 @ -0.000014654 0.000008199 0.000027688 0.000001676 0.000043935 -0.000042133 -0.000010853 -0.000037041 0.000026029 -0.000005259 -0.000010702 -0.000005434 -0.000002604 0.000005774 0.000016776 0.000060034 -0.000047333 0.000021001 -0.000010902 0.000035090 -0.000007098 0.000031953 -0.000001677 -0.000010093 -0.000007598 0.000032771 0.000027746 0.000003742 -0.000019680 -0.000010379 0.000005047 0.000018513 -0.000010481 -0.000059362 0.000006725 -0.000017421 -0.000002272 -0.000020246 0.000002872 -0.000014126 0.000012908 0.000014278 -0.000039082 0.000020631 -0.000043202 -0.000029395 0.000017387 0.000025263 0.000015505 0.000008692 -0.000003604 0.000003765 0.000021938 0.000044710 0.000014173 0.000002056 0.000011418 -0.000004623 -0.000006142 0.000006015 0.000032353 -0.000028225 -0.000071092 -0.000000622 -0.000007706 -0.000006409 0.000013168 -0.000032007 0.000029787 -0.000021381 0.000006200 0.000002623 0.000022076 -0.000005597 -0.000009142 0.000024732 -0.000008205 0.000007334 0.000059201 -0.000017177 0.000008346 -0.000040120 0.000008381 0.000001166 -0.000041728 0.000007221 -0.000006653 0.000001323 0.000004001 0.000005069 -0.000003302 0.000004659 0.000003148 0.000000545 0.000007559 -0.000002303 0.000003344 -0.000003284 -0.000004166 0.000002771 0.000000683 -0.000004126 -0.000000859 0.000001976 0.000000240 -0.000000520 0.000004738 -0.000000386 -0.000001820 -0.000003473 -0.000002943 -0.000004986 -0.000008897 -0.000005711 0.000006200 0.000003176 -0.000001304 0.000003411 -0.000001342 0.000004230 0.000005009 -0.000005816 -0.000001871 0.000005054 0.000001941 -0.000001474 -0.000002454 -0.000008569 -0.000007268 -0.000003317 -0.000022637 -0.000015751 0.000000116 0.000001936 0.000001405 0.000001186 -0.000004304 -0.000003182 0.000004905 -0.000001263 -0.000001556 0.000003763 -0.000003551 0.000001937 -0.000005107 0.000006731 0.000002489 0.000001890 0.000011054 0.000003614 416.7520031999997 AuxInfo=1/0/N:13,14,20,25,26,17,22,19,28,29,18,24,16,12,27,21,23,15,11,1,3,10,9,8,7,6,4,5,2/E:(1,2)(4,5)(9,10)(27,28)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1/rA:50ClSFO1O1NN2N2NNCC3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s6s7;s6;s11;s11;s6s8s9;;s16;s12;s12;s17;s1s16s18;s16s19;s7s8s10;s20;s24;s24;s2;s25s27;s26s27;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s20;s20;s22;s9;s9;s25;s26;s28;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000275905 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H21ClFN5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 416.7520031999997 0 1 AuxInfo=1/0/N:13,14,20,25,26,17,22,19,28,29,18,24,16,12,27,21,23,15,11,1,3,10,9,8,7,6,4,5,2/E:(1,2)(4,5)(9,10)(27,28)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1/rA:50ClSFO1O1NN2N2NNCC3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s6s7;s6;s11;s11;s6s8s9;;s16;s12;s12;s17;s1s16s18;s16s19;s7s8s10;s20;s24;s24;s2;s25s27;s26s27;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s20;s20;s22;s9;s9;s25;s26;s28;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8471.inp" -scrdir="/scratch/" chk=000275905-Freq.chk nprocshared=4 mem=3GB #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 000275905 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 35 32 19 16 16 14 14 14 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 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000068 0.085013 0.024329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.742791e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2867.2070779165 348 804 348 114 114 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 0 416.7520031999997 AuxInfo=1/0/N:13,14,20,25,26,17,22,19,28,29,18,24,16,12,27,21,23,15,11,1,3,10,9,8,7,6,4,5,2/E:(1,2)(4,5)(9,10)(27,28)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1/rA:50ClSFO1O1NN2N2NNCC3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s6s7;s6;s11;s11;s6s8s9;;s16;s12;s12;s17;s1s16s18;s16s19;s7s8s10;s20;s24;s24;s2;s25s27;s26s27;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s20;s20;s22;s9;s9;s25;s26;s28;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.526996 0.000000 9.078392 1.860015 0.000000 9.614901 1.607211 2.768291 0.000000 8.665737 1.606917 2.768154 2.816987 0.000000 5.234445 12.646703 13.252919 13.320000 13.155268 0.000000 7.101344 14.853093 15.558087 15.533445 15.244121 2.481820 0.000000 6.786045 14.597323 15.016887 15.362560 15.091697 2.411073 2.453649 0.000000 5.403019 12.688512 12.960923 13.461863 13.288607 2.383748 4.175504 2.329180 0.000000 8.326460 16.465396 16.992362 17.259888 16.830871 4.086010 2.346719 2.333098 4.631180 0.000000 6.375255 13.678204 14.423302 14.275770 14.148716 1.553681 1.472360 2.853479 3.760200 3.670827 0.000000 4.112483 11.223227 11.866937 11.893561 11.741297 1.433267 3.756515 3.698187 2.816772 5.447815 2.622778 0.000000 6.105098 13.169077 14.084619 13.743179 13.536458 2.528191 2.430917 4.237726 4.904009 4.747529 1.539939 2.917934 0.000000 7.514678 14.236484 14.975082 14.690413 14.845285 2.523913 2.467414 3.488688 4.310324 4.331255 1.553690 3.463100 2.558850 0.000000 5.709862 13.301539 13.737544 14.042049 13.834158 1.397586 2.795755 1.335668 1.380864 3.522231 2.501479 2.469066 3.762720 3.223016 0.000000 2.818238 8.371288 9.129841 9.040607 8.904143 4.316925 6.511841 6.476152 5.003794 8.249008 5.316823 2.883970 5.006475 5.992675 5.188290 0.000000 3.161377 6.879696 7.727111 7.544363 7.430201 5.833261 8.001711 7.966069 6.373621 9.744952 6.798752 4.400191 6.366921 7.424834 6.671420 1.516410 0.000000 2.775421 10.507403 11.106812 11.336672 10.894860 2.466018 4.532089 4.291407 3.177757 5.961191 3.686448 1.422525 3.743025 4.781072 3.127843 2.484215 3.881435 0.000000 4.630468 10.643486 11.368661 11.146623 11.288106 2.493636 4.664677 4.794413 3.769615 6.553194 3.283936 1.419410 3.347446 3.609752 3.566860 2.478396 3.865584 2.444645 0.000000 3.582888 6.173648 6.701237 6.909579 6.907595 6.578094 8.919872 8.478981 6.569292 10.453037 7.748828 5.187559 7.557919 8.303299 7.164919 2.559306 1.566635 4.609195 4.711568 0.000000 1.838219 9.116141 9.761094 9.963409 9.496176 3.746135 5.851185 5.663828 4.277222 7.360791 4.886341 2.439917 4.687674 5.855408 4.450268 1.417156 2.578112 1.403364 2.792801 3.346329 0.000000 4.114086 9.269466 10.056447 9.749059 9.934470 3.776319 5.957277 6.061081 4.747232 7.847744 4.600678 2.453369 4.381080 4.969239 4.779739 1.419987 2.558012 2.812816 1.409679 3.494765 2.404366 0.000000 7.279807 15.227463 15.786760 15.973262 15.644000 2.720477 1.326709 1.415050 3.589915 1.382616 2.385322 4.108265 3.612293 3.168675 2.320432 6.947902 8.455624 4.754320 5.174809 9.184224 6.149583 6.483288 0.000000 4.537212 4.656388 5.248401 5.438718 5.442365 8.061445 10.361730 9.978972 8.063439 11.921546 9.186186 6.655243 8.882731 9.741844 8.670729 3.898215 2.551823 6.016267 6.133537 1.517699 4.680238 4.833484 10.661974 0.000000 5.904313 4.120856 4.745753 4.538166 5.245669 8.958049 11.287304 10.928829 8.978974 12.927586 10.024410 7.560366 9.725312 10.403719 9.599527 4.837906 3.495319 7.114533 6.826735 2.557442 5.830015 5.486882 11.626258 1.419589 0.000000 4.445068 4.121697 4.736711 5.246925 4.545286 8.743501 10.941109 10.591858 8.744323 12.424854 9.869317 7.350752 9.476454 10.595599 9.329599 4.615164 3.280864 6.485962 7.027784 2.545416 5.107299 5.771903 11.229465 1.421891 2.448267 0.000000 6.826309 1.867235 2.809228 2.865217 2.866716 10.801334 13.039094 12.742042 10.830149 14.635130 11.862825 9.381758 11.417167 12.421091 11.442143 6.548021 5.076224 8.685979 8.817890 4.306527 7.304945 7.459820 13.389627 2.789164 2.403132 2.403267 0.000000 6.947416 2.811800 3.563441 3.141226 4.107482 10.323170 12.621863 12.304208 10.355198 14.276587 11.365318 8.913420 10.991246 11.764660 10.978536 6.129344 4.702452 8.407037 8.187674 3.859095 7.078316 6.823851 12.983612 2.466566 1.411499 2.840451 1.403769 0.000000 5.739297 2.814773 3.552095 4.112319 3.151560 10.133487 12.307562 12.000078 10.147799 13.815096 11.225537 8.732421 10.767505 11.935688 10.738383 5.951383 4.541997 7.873252 8.357025 3.849513 6.486169 7.056987 12.623058 2.466597 2.839909 1.409771 1.405142 2.482055 0.000000 7.118215 14.075513 15.056072 14.607011 14.414423 3.467301 2.591467 4.805020 5.811467 4.839936 2.143503 4.005801 1.102028 2.804943 4.573250 6.031916 7.340011 4.829436 4.343376 8.585939 5.755966 5.356771 3.908689 9.876353 10.682483 10.460462 12.354257 11.924190 11.721918 0.000000 5.915363 12.401886 13.375521 12.889689 12.826042 2.854032 3.415838 4.935554 5.176535 5.739313 2.215716 2.778447 1.102614 2.808753 4.224507 4.384181 5.658096 3.686054 2.740384 6.908764 4.365323 3.612244 4.520821 8.184899 8.929335 8.857050 10.669015 10.178432 10.113180 1.793953 0.000000 5.455667 12.868391 13.781419 13.548618 13.121928 2.747502 2.703934 4.367460 4.966718 4.792551 2.183735 2.962709 1.103137 3.517013 3.890145 4.836514 6.155752 3.358636 3.671195 7.370689 4.285490 4.526465 3.751817 8.653669 9.616011 9.093815 11.137673 10.843009 10.375121 1.782574 1.799784 0.000000 8.389956 15.090810 15.902313 15.508296 15.668242 3.479986 2.660620 4.172335 5.325033 4.458316 2.176346 4.434080 2.822278 1.103690 4.151530 6.886910 8.288159 5.697760 4.549825 9.258009 6.764727 5.851338 3.527383 10.665703 11.307125 11.501251 13.298902 12.645465 12.820485 2.618622 3.167478 3.830667 0.000000 7.897427 14.673479 15.292889 15.144202 15.340565 2.734350 2.755941 3.028799 3.910465 4.061576 2.196548 3.828979 3.515197 1.104545 2.943775 6.466258 7.917222 5.127346 4.069094 8.624831 6.266336 5.460839 2.986641 10.102200 10.754136 10.993492 12.833941 12.143513 12.357445 3.809132 3.820683 4.355295 1.788331 0.000000 7.366459 13.532846 14.308061 13.897281 14.208027 2.832027 3.440196 4.284750 4.586235 5.390486 2.218390 3.335423 2.805958 1.105625 3.724820 5.482842 6.828612 4.734296 3.040247 7.711243 5.601443 4.300024 4.162208 9.107211 9.658677 10.047206 11.738204 11.006345 11.352232 3.167544 2.603682 3.815876 1.792682 1.800091 0.000000 4.209597 6.763267 7.775001 7.208923 7.404765 6.296049 8.395102 8.547491 7.043701 10.289563 7.098417 4.886022 6.563263 7.559916 7.251408 2.159634 1.105294 4.626544 4.069306 2.190397 3.449245 2.669507 8.962801 2.812825 3.339252 3.702388 5.038533 4.485615 4.765054 7.457409 5.714433 6.478699 8.356958 8.117879 6.839122 0.000000 2.796334 6.624348 7.572538 7.428844 6.943867 6.305978 8.317619 8.403574 6.934534 10.036225 7.214743 4.902362 6.633070 8.006866 7.162009 2.161333 1.105354 4.149187 4.579536 2.182937 2.781828 3.378542 8.803779 2.729269 3.840194 2.957023 4.907111 4.832063 4.153953 7.571168 5.992544 6.256785 8.820759 8.563448 7.492787 1.780040 0.000000 2.889079 11.141260 11.674487 12.072167 11.428530 2.685162 4.357309 3.959205 3.112678 5.452653 3.860771 2.181921 4.021705 5.142431 3.012739 3.469503 4.755003 1.093494 3.437522 5.390389 2.177343 3.906045 4.400966 6.742629 7.930046 7.050482 9.347567 9.182920 8.422721 5.037975 4.239269 3.443040 6.003618 5.410692 5.313827 5.582840 4.863673 0.000000 5.724014 11.365741 12.106456 11.751091 12.088033 2.729047 4.608859 4.869995 4.102369 6.550814 3.161450 2.177601 3.370393 3.004201 3.770516 3.462930 4.732920 3.437208 1.093645 5.537092 3.886325 2.175638 5.176809 6.921531 7.459597 7.916065 9.560719 8.817814 9.211178 4.205287 2.709344 3.993298 3.903743 3.457961 2.207691 4.753438 5.512451 4.344166 0.000000 4.355304 6.657326 7.076395 7.213317 7.581079 6.469616 8.887275 8.330998 6.335046 10.412531 7.653573 5.135576 7.608475 8.017631 7.002338 2.817353 2.189430 4.819482 4.485302 1.105411 3.748921 3.332850 9.113345 2.170054 2.678078 3.441282 4.819462 4.079209 4.621775 8.633737 6.920841 7.571533 8.997712 8.255347 7.355880 2.506575 3.089086 5.682042 5.159505 0.000000 2.940997 6.640423 6.969761 7.554522 7.256716 6.358757 8.699962 8.052156 6.075434 10.038010 7.651470 5.035593 7.576261 8.331676 6.778409 2.741468 2.180931 4.247485 4.852816 1.105244 3.043326 3.844624 8.833388 2.161196 3.374950 2.735208 4.803076 4.566885 4.108400 8.643868 7.069061 7.292804 9.325999 8.576934 7.866179 3.088294 2.543687 4.861107 5.770297 1.782061 0.000000 4.983673 8.987685 9.843511 9.294715 9.761808 4.659147 6.748219 6.937928 5.628172 8.715867 5.324638 3.442234 5.043579 5.443722 5.675053 2.167186 2.745191 3.909218 2.169136 3.610147 3.400888 1.096426 7.337620 4.766057 5.145119 5.853639 7.232787 6.445180 7.030362 5.915509 4.131229 5.320445 6.255905 5.952319 4.603520 2.422451 3.669767 5.002395 2.497210 3.274870 4.225723 0.000000 6.039788 13.314222 13.471041 14.129787 13.915852 3.288737 4.712871 2.480874 1.017059 4.670558 4.540729 3.822345 5.771243 5.034414 2.049951 5.902259 7.214163 4.051807 4.775530 7.273288 5.112809 5.715095 3.872403 8.736324 9.659849 9.376594 11.470050 11.019306 10.766548 6.619703 6.127164 5.803690 5.992134 4.478226 5.405590 7.930878 7.755999 3.817232 5.069921 7.025072 6.688067 6.579766 0.000000 4.913991 11.778750 12.040692 12.517309 12.438455 2.615333 4.803851 3.259720 1.016170 5.557419 4.106655 2.530514 5.072429 4.573263 2.105598 4.260950 5.559269 2.849284 3.231538 5.654016 3.699493 4.020806 4.421748 7.148125 8.015537 7.900034 9.918462 9.397528 9.296056 6.062004 5.132591 5.154158 5.652549 4.278428 4.607451 6.217375 6.202324 3.068591 3.656428 5.357452 5.201116 4.858536 1.767406 0.000000 6.316987 4.979669 5.535806 5.132830 6.215100 8.711620 11.064668 10.688669 8.733524 12.738022 9.744591 7.355198 9.522202 9.967490 9.354335 4.804703 3.645582 7.108647 6.477232 2.766150 5.931143 5.179357 11.407928 2.180351 1.095704 3.442158 3.399584 2.167952 3.935603 10.462753 8.681643 9.536349 10.866861 10.279177 9.158779 3.319694 4.254634 8.004707 6.978350 2.449368 3.683506 4.684103 9.426451 7.744416 0.000000 3.613764 4.983074 5.523653 6.219996 5.145554 8.312394 10.425959 10.064875 8.296348 11.813070 9.456450 6.964564 9.063226 10.317436 8.852679 4.395521 3.270108 5.942406 6.845637 2.743301 4.594630 5.700430 10.675604 2.181285 3.441191 1.095983 3.401209 3.936414 2.168411 10.054213 8.546862 8.576108 11.220208 10.716448 9.870566 3.943240 2.725706 6.374430 7.817916 3.777901 2.570094 5.979461 8.900390 7.527090 4.347669 0.000000 7.979580 2.928144 3.621596 2.690046 4.417563 11.083454 13.390096 13.086108 11.125479 15.088129 12.087580 9.687861 11.721646 12.378924 11.753061 6.952192 5.560626 9.287401 8.857250 4.750214 7.990895 7.498355 13.772726 3.466290 2.194675 3.934608 2.179767 1.094366 3.465867 12.628362 10.858961 11.645114 13.241431 12.748091 11.561220 5.198864 5.776190 10.110215 9.392880 4.791992 5.517432 6.992802 11.791902 10.146919 2.521734 5.030578 0.000000 6.064288 2.932434 3.601645 4.426607 2.707239 10.772287 12.866727 12.581172 10.785426 14.314710 11.856501 9.394514 11.351605 12.663458 11.357486 6.675627 5.321626 8.426736 9.131052 4.736946 7.054193 7.868356 13.171767 3.466595 3.934079 2.192858 2.180911 3.465597 1.094376 12.291750 10.751694 10.871499 13.534003 13.104447 12.134483 5.618471 4.761327 8.873147 10.034054 5.590564 4.844117 7.921190 11.375333 9.982110 5.029766 2.522469 4.356734 0.000000 8.899905 17.061177 17.666165 17.843569 17.378040 4.711168 2.556296 3.271775 5.557201 1.015719 4.009735 6.049674 4.861948 4.649863 4.367379 8.817018 10.303343 6.570834 7.109132 11.117310 7.949353 8.397553 2.077380 12.565707 13.575491 13.040310 15.247454 14.909244 14.415357 4.735358 5.913407 4.897491 4.548061 4.530114 5.737643 10.803404 10.542439 6.068541 7.070501 11.116228 10.743069 9.240415 5.659847 6.446587 13.398634 12.415835 15.722495 14.892598 0.000000 8.608267 16.792403 17.216870 17.631313 17.169293 4.606708 3.253209 2.463221 4.637518 1.015345 4.458259 5.935453 5.621064 5.070168 3.761964 8.699295 10.181788 6.351053 7.091136 10.763945 7.746155 8.363510 2.074012 12.236105 13.262202 12.721156 14.957902 14.614248 14.116585 5.801718 6.575170 5.619944 5.291543 4.637550 6.096876 10.792039 10.485193 5.761213 7.129414 10.705649 10.268049 9.258806 4.455105 5.628223 13.082113 12.087065 15.437301 14.602366 1.774167 0.000000 C19H21ClFN5O2S 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 0 416.7520031999997 AuxInfo=1/0/N:13,14,20,25,26,17,22,19,28,29,18,24,16,12,27,21,23,15,11,1,3,10,9,8,7,6,4,5,2/E:(1,2)(4,5)(9,10)(27,28)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1/rA:50ClSFO1O1NN2N2NNCC3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s6s7;s6;s11;s11;s6s8s9;;s16;s12;s12;s17;s1s16s18;s16s19;s7s8s10;s20;s24;s24;s2;s25s27;s26s27;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s20;s20;s22;s9;s9;s25;s26;s28;s29;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5184145 0.0373038 0.0366229 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= 25200 NPrTT= 126923 LenC2= 17666 LenP2D= 53324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.08D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 302 302 302 305 307 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2115.98357291052 -2114.57419554016 1.409377370359 -2109.70245410364 4.871741436513 -2116.34313429023 -6.640680186583 -2116.73310659929 -0.389972309058 -2116.69891659412 0.034190005170 -2116.82799321983 -0.129076625715 -2116.89747404508 -0.069480825254 -2116.89512745805 0.002346587035 -2116.90038880477 -0.005261346721 -2116.90116303605 -0.000774231276 -2116.90120535379 -0.000042317747 -2116.90121596477 -0.000010610980 -2116.90122214194 -0.000006177163 -2116.90147685272 -0.000254710780 -2116.90148518069 -0.000008327974 -2116.90147780904 0.000007371654 -2116.90148796413 -0.000010155093 -2116.90149055376 -0.000002589630 -2116.90149063112 -0.000000077361 -2116.90149063282 -0.000000001704 -2116.90149063294 -0.000000000114 -2116.90149063303 -0.000000000095 -2116.90149063310 -0.000000000071 -2116.90149063 24 2.108506976197e+03 -1.070894322723e+04 3.616327682481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386710 IEndB= 386710 NGot= 402653184 MDV= 402404567 LenX= 402404567 LenY= 402283022 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= 402652332 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= 590000000 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= 2.67D-14 1.00D-09 XBig12= 1.14D+03 1.37D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 3.97D+02 6.77D+00. 150 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 1.51D+00 2.66D-01. 150 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 2.12D-03 1.26D-02. 116 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 7.69D-07 1.09D-04. 19 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 9.07D-11 8.79D-07. 3 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 2.00D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 738 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 501.710 -13.478 249.534 13.088 10.429 193.811 770.105 -44.838 579.818 28.483 52.696 403.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10373.700S 2018-03-19T23:03:33.000+01:00 -100.72455 -88.33999 -24.25625 -18.81035 -18.81031 -14.04104 -14.02793 -13.99801 -13.97597 -13.95553 -10.01928 -9.99079 -9.98978 -9.98383 -9.98017 -9.97719 -9.96145 -9.96130 -9.96086 -9.95229 -9.95115 -9.94951 -9.94013 -9.93984 -9.93553 -9.93437 -9.93421 -9.88596 -9.88280 -9.20350 -7.93069 -7.02903 -7.01570 -7.01533 -5.95057 -5.94908 -5.94779 -1.05870 -0.99590 -0.93579 -0.92877 -0.87031 -0.84932 -0.83559 -0.82941 -0.79624 -0.78305 -0.77584 -0.76668 -0.73308 -0.72684 -0.70127 -0.69033 -0.68634 -0.65382 -0.62492 -0.61236 -0.60032 -0.59038 -0.57983 -0.56562 -0.56033 -0.55243 -0.52347 -0.51258 -0.49980 -0.49388 -0.47589 -0.47145 -0.46937 -0.46288 -0.45848 -0.44664 -0.43982 -0.43241 -0.43153 -0.42590 -0.41952 -0.41304 -0.40749 -0.40580 -0.40044 -0.39428 -0.39157 -0.38153 -0.36923 -0.35968 -0.35591 -0.35577 -0.34563 -0.34327 -0.33954 -0.33296 -0.32701 -0.32640 -0.32443 -0.31984 -0.31647 -0.31083 -0.30920 -0.30734 -0.29080 -0.28742 -0.28229 -0.27488 -0.27336 -0.27097 -0.26206 -0.25085 -0.24443 -0.22263 -0.20400 -0.18382 -0.17417 -0.15280 -0.10666 -0.08415 -0.07614 -0.07033 -0.05956 -0.04116 -0.02519 -0.01418 -0.00025 0.04634 0.04913 0.05222 0.05810 0.06534 0.07110 0.07408 0.08128 0.08371 0.08886 0.10422 0.10631 0.10846 0.11342 0.11551 0.12103 0.12231 0.12316 0.12695 0.13151 0.13358 0.13566 0.13787 0.14631 0.15433 0.15692 0.16826 0.17160 0.17559 0.18270 0.18505 0.18844 0.19398 0.20193 0.20433 0.20964 0.21519 0.22384 0.23412 0.23719 0.24667 0.24958 0.25303 0.26208 0.26474 0.26917 0.27150 0.27634 0.28978 0.29035 0.29567 0.30043 0.30374 0.30594 0.31148 0.31917 0.32024 0.32646 0.32802 0.33119 0.33231 0.34535 0.34856 0.35179 0.35386 0.35908 0.36155 0.36668 0.37305 0.37665 0.37878 0.38352 0.38762 0.39339 0.39545 0.39730 0.40203 0.40585 0.41117 0.41493 0.42126 0.42749 0.43058 0.43682 0.44100 0.44965 0.45635 0.46852 0.47525 0.48612 0.49424 0.49586 0.50030 0.50206 0.51193 0.51724 0.52510 0.53752 0.54476 0.55234 0.56157 0.57109 0.57478 0.58169 0.58877 0.59500 0.60133 0.60673 0.60887 0.62572 0.63536 0.64992 0.66435 0.66918 0.67470 0.68384 0.68574 0.68820 0.69585 0.70611 0.72484 0.72698 0.73048 0.73811 0.74241 0.76061 0.77147 0.77596 0.78444 0.78617 0.80266 0.82225 0.83761 0.84657 0.86189 0.87172 0.88657 0.89884 0.90233 0.90688 0.91723 0.92352 0.92651 0.93409 0.94730 0.94845 0.95295 0.95926 0.96753 0.97379 0.98352 0.99125 1.00436 1.01264 1.01684 1.04165 1.06114 1.07054 1.08357 1.09069 1.10731 1.11750 1.13223 1.14057 1.15044 1.16328 1.17823 1.18592 1.19725 1.24350 1.24929 1.26922 1.30153 1.30362 1.32930 1.33948 1.34625 1.35779 1.38590 1.39617 1.41318 1.43086 1.46393 1.49340 1.52038 1.56111 1.72719 4.97541 5.02793 5.06210 5.87004 5.89589 5.92236 7.25509 8.82296 22.25204 22.32382 22.41753 22.46613 22.48757 22.51075 22.52890 22.55182 22.56439 22.57994 22.61754 22.63879 22.64891 22.64978 22.66797 22.67224 22.69215 22.73725 22.76506 31.45472 31.47773 31.56093 31.56790 31.58900 41.39290 41.40126 52.85187 191.48175 217.72885 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 Cl S F O O N N N 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 -0.063243 1.092166 -0.346452 -0.480565 -0.478851 -0.312428 -0.086585 -0.164390 -0.626028 -0.612155 0.188592 0.355935 -0.722091 -0.675673 0.212665 0.634087 -0.594742 -0.350059 -0.374194 -0.583228 -0.326842 -0.408681 -0.017310 0.530955 -0.398016 -0.363896 -0.108705 -0.219596 -0.226555 0.245333 0.216708 0.236764 0.238007 0.237118 0.195118 0.235730 0.256035 0.287032 0.251932 0.228764 0.249589 0.242442 0.338381 0.336658 0.252755 0.262008 0.286689 0.286450 0.319273 0.323099 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 26 27 28 29 Cl S F O O N N N N N C C C C C C C C C C C C C C C C C C C -0.063243 1.092166 -0.346452 -0.480565 -0.478851 -0.312428 -0.086585 -0.164390 0.049011 0.030216 0.188592 0.355935 -0.023285 -0.005429 0.212665 0.634087 -0.102978 -0.063027 -0.122263 -0.104874 -0.326842 -0.166239 -0.017310 0.530955 -0.145261 -0.101887 -0.108705 0.067093 0.059894 0.00000 2.58241965e+00 6.13597543e-01 9.93487322e-01 5.01710411e+02 -1.34784208e+01 2.49533746e+02 1.30880471e+01 1.04285151e+01 1.93810816e+02 -9.4455 -2.2655 -0.0015 -0.0009 -0.0008 1.8067 12.0957 13.3471 15.5304 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 11.6629 13.0548 15.5032 19.9858 33.1840 40.6717 43.2867 64.3510 81.4764 91.6139 95.6637 128.0304 131.9360 146.9300 181.9717 188.1236 205.3126 209.4199 222.5708 227.6265 239.2664 246.5082 259.9969 268.2040 299.1491 306.6094 313.7246 317.3038 338.4628 362.6449 369.9915 381.8897 383.4103 387.2531 399.5993 404.2024 416.0816 436.2583 452.5093 457.8827 489.9746 504.2267 510.2482 517.6450 524.4617 533.0747 540.3879 559.5448 596.3334 605.2435 618.1713 631.5167 658.9622 672.0110 696.7525 721.2306 723.2038 727.1886 780.6520 793.0179 811.4789 821.7384 838.9167 842.8296 854.0963 861.4136 869.3370 889.9371 911.3252 944.4618 955.3110 961.0421 964.6902 982.5685 987.8213 989.3499 990.8939 996.9020 998.6015 1024.5564 1039.4657 1046.8348 1101.3901 1104.8122 1121.4573 1131.2104 1132.8596 1163.2270 1184.1619 1194.5197 1209.9273 1215.4778 1240.1887 1253.3899 1271.8168 1276.9891 1288.9601 1301.5531 1322.9287 1352.0693 1367.5929 1389.5610 1389.6755 1395.9655 1400.9798 1402.0556 1431.0289 1448.6552 1461.0757 1465.5604 1467.9056 1471.6039 1476.9901 1481.7559 1484.6805 1537.3063 1549.7649 1570.3132 1588.5220 1590.4019 1604.1475 1613.4060 1620.3854 2981.8922 2997.8652 3003.3941 3007.3699 3050.4647 3074.3622 3080.0728 3095.3198 3105.5975 3112.8520 3129.4493 3139.1364 3141.3010 3165.9680 3168.1373 3168.5725 3172.5755 3551.8972 3566.8342 3706.4367 3728.2873 8.2831 7.6876 8.5263 5.0964 4.8127 4.9392 6.9044 5.4594 7.3190 6.9121 5.9317 4.0037 5.5585 5.7619 6.5619 5.4601 2.8956 2.9791 1.9474 9.6618 4.1922 2.3200 1.2846 3.6640 6.6409 2.7947 4.6960 2.9277 4.5153 4.0285 3.6121 4.0296 1.2673 1.3093 3.7003 2.9070 4.2847 7.7682 3.4574 3.2925 2.3594 2.5886 2.4149 5.4914 1.2779 1.9375 3.3015 8.2369 4.6622 5.5746 6.9001 4.6644 5.9624 8.6038 4.6954 4.2152 6.2321 4.9991 1.3020 3.1906 3.7159 2.2661 1.4750 1.2600 15.2024 2.5926 2.6912 1.5578 1.5695 1.9808 3.0682 1.6886 1.3862 1.5492 2.8528 1.6994 3.3124 3.9676 2.6406 2.7246 3.5175 2.4253 1.3927 1.8985 2.2351 2.0026 1.3038 1.1357 1.1257 3.3036 1.9553 2.6731 4.1309 1.5055 1.2963 2.1241 1.8684 1.2699 1.3625 3.8351 1.2365 7.0267 1.3617 4.2429 3.4162 2.7084 4.9342 1.0541 1.0693 1.9608 1.0792 1.2560 1.1414 2.1967 1.1525 2.6289 5.5571 1.7608 6.0688 7.2820 3.9831 2.8756 2.2647 1.0351 1.0591 1.0356 1.0596 1.1017 1.1050 1.0996 1.0999 1.1006 1.0994 1.0897 1.0898 1.0896 1.0956 1.0943 1.0970 1.0936 1.0444 1.0438 1.1052 1.1058 0.0007 0.0008 0.0012 0.0012 0.0031 0.0048 0.0076 0.0133 0.0286 0.0342 0.0320 0.0387 0.0570 0.0733 0.1280 0.1139 0.0719 0.0770 0.0568 0.2950 0.1414 0.0831 0.0512 0.1553 0.3501 0.1548 0.2723 0.1737 0.3048 0.3121 0.2913 0.3462 0.1098 0.1157 0.3481 0.2798 0.4370 0.8711 0.4171 0.4067 0.3337 0.3878 0.3704 0.8669 0.2071 0.3244 0.5680 1.5194 0.9768 1.2032 1.5535 1.0960 1.5254 2.2892 1.3430 1.2919 1.9205 1.5575 0.4675 1.1822 1.4417 0.9015 0.6116 0.5274 6.5340 1.1335 1.1983 0.7269 0.7680 1.0410 1.6498 0.9189 0.7601 0.8812 1.6401 0.9801 1.9162 2.3232 1.5515 1.6851 2.2392 1.5659 0.9954 1.3653 1.6562 1.5099 0.9858 0.9054 0.9300 2.7773 1.6865 2.3268 3.7434 1.3935 1.2354 2.0408 1.8289 1.2674 1.4050 4.1307 1.3625 7.9939 1.5494 4.8715 3.9505 3.1369 5.9533 1.3033 1.3449 2.4813 1.3701 1.6026 1.4670 2.8416 1.4968 3.6606 7.8638 2.5582 9.0227 10.8522 6.0390 4.4102 3.5035 5.4227 5.6082 5.5036 5.6463 6.0401 6.1534 6.1459 6.2090 6.2539 6.2763 6.2875 6.3270 6.3350 6.4702 6.4713 6.4893 6.4856 7.7634 7.8243 8.9454 9.0563 1.0394 0.5961 1.0677 0.9890 0.2870 0.0719 0.6845 1.7053 0.7643 1.5271 1.4531 0.2180 1.9932 0.7617 3.1458 5.1642 2.8143 0.1750 4.8015 2.8217 5.6904 2.9787 0.1115 4.9814 3.4239 9.7113 2.7227 1.4635 6.4291 12.3809 2.6623 17.7926 16.2564 311.6930 49.2400 0.8331 25.2075 83.1248 9.1661 8.1335 65.1879 9.2583 11.4338 3.7960 13.2016 74.4300 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