Gaussian 09 GINC-KIMIK2072 CBGUSER 000013999 EM64L-G09RevD.01 20-Apr-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 361.6965999999997 0 1 AuxInfo=1/0/N:27,25,26,23,24,21,18,7,10,8,9,11,12,19,16,20,22,14,13,15,17,1,6,4,5,3,2/E:(2,3)(4,5)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:49ClOO1NNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s2s8;s2s9;s5;s13;s3s5;s6s15;s6s14;s13;s14;s17;s18;s1s19s21;s20;s20;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16252.inp" -scrdir="/scratch/" chk=000013999.chk nprocshared=4 mem=3GB #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 000013999 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 35 16 16 14 14 14 12 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 22 11 12 15 7 8 9 10 13 15 16 17 10 28 29 11 30 31 12 32 33 34 35 36 37 38 39 14 18 17 19 16 40 41 20 21 42 22 43 23 24 22 44 25 45 26 46 27 47 27 48 49 1.7203 1.428 1.4281 1.2338 1.4614 1.4695 1.4695 1.4629 1.4378 1.3998 1.4476 1.2902 1.5233 1.0944 1.0986 1.526 1.0977 1.0926 1.5259 1.096 1.0979 1.0966 1.0926 1.0969 1.0948 1.0947 1.0969 1.4104 1.4091 1.4934 1.407 1.5079 1.0956 1.0956 1.4916 1.3972 1.0863 1.3914 1.0885 1.3895 1.3895 1.3878 1.0872 1.395 1.086 1.395 1.0865 1.3947 1.0862 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 7 7 8 10 10 13 16 4 4 4 10 10 28 4 4 4 11 11 30 4 4 4 12 12 32 5 5 5 7 7 34 2 2 2 8 8 36 2 2 2 9 9 38 5 5 14 13 13 17 3 3 5 6 6 6 15 15 40 6 6 14 13 13 21 14 14 22 17 17 23 18 18 22 1 1 19 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 2 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 8 9 9 13 15 15 17 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 9 38 39 38 39 39 14 18 18 17 19 19 5 16 16 15 40 41 40 41 41 14 20 20 21 42 42 22 43 43 23 24 24 22 44 44 19 21 21 25 45 45 26 46 46 27 47 47 27 48 48 26 49 49 110.8149 110.7939 110.7977 110.0365 118.0415 117.9432 123.9478 117.7092 110.3724 109.6741 109.1115 113.3789 108.054 106.0788 109.8177 110.4796 112.4574 109.5447 105.9731 108.4415 109.8479 110.3403 110.315 108.9036 109.3331 108.062 109.6252 110.1884 106.8488 109.0489 115.4434 105.5639 110.3732 109.4916 107.6279 111.703 109.9344 107.5865 110.3887 107.6859 109.4926 109.9021 111.6579 107.5929 123.1159 119.3486 117.5322 122.5625 120.4683 116.8966 124.3359 119.3493 116.2652 106.6085 114.0115 109.0534 112.1715 108.5545 106.3252 124.0261 117.0577 118.9119 121.5802 122.1144 116.2429 120.5895 120.3885 119.0218 119.6031 119.6172 120.7797 120.0768 119.0789 120.8386 120.1987 120.1433 119.6556 119.6095 122.4109 117.9439 119.6044 121.7128 118.6805 120.0015 120.014 119.9828 120.0008 120.0124 119.9868 120.0041 120.0039 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 15 15 15 10 10 15 15 10 10 13 13 17 17 17 16 16 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 18 18 5 5 14 14 13 13 19 19 13 13 17 17 3 3 3 5 5 5 6 6 14 14 13 13 42 42 14 14 43 43 17 17 24 24 17 17 23 23 18 18 44 44 20 20 45 45 20 20 46 46 23 23 47 47 24 24 48 48 2 2 2 2 2 2 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 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 8 36 37 9 38 39 10 28 29 10 28 29 11 30 31 11 30 31 12 32 33 12 32 33 7 34 35 7 34 35 14 18 14 18 3 16 3 16 15 40 41 14 20 5 34 35 5 34 35 5 34 35 2 36 37 2 36 37 2 36 37 2 38 39 2 38 39 2 38 39 17 19 17 19 21 42 21 42 6 20 6 20 22 43 22 43 6 40 41 6 40 41 23 24 23 24 22 44 22 44 1 21 1 21 25 45 25 45 26 46 26 46 1 19 1 19 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 49 59.7776 -63.5825 179.7523 -59.7299 -179.7099 63.5845 61.6317 -63.981 -179.7776 -175.9384 58.449 -57.3476 179.5269 58.5839 -62.7324 56.6548 -64.2883 174.3954 -179.4872 60.4362 -58.8937 -56.6173 -176.6939 63.9762 58.6781 178.6978 -67.094 -124.1907 -4.171 110.0372 -151.5121 27.806 31.5431 -149.1388 8.3803 -169.0346 -174.6722 7.9129 73.9421 -50.39 -169.0366 0.7511 -178.4826 178.8343 58.1214 -60.4737 -57.6757 -178.3887 63.0162 59.5998 -61.1131 -179.7082 -58.0353 64.0307 -176.6109 63.4694 -174.4645 -55.1061 -179.7374 -57.6714 61.6871 57.945 176.5813 -64.1023 178.8908 -62.4729 56.8435 -63.2403 55.3961 174.7124 6.2639 -176.9297 -173.0658 3.7406 177.8707 0.8531 -2.7733 -179.791 -46.6463 132.5741 136.4401 -44.3395 -2.3366 177.5305 174.6454 -5.4874 104.6345 -129.9085 -12.7176 -77.8144 47.6426 164.8335 149.2736 -30.7482 -30.0009 149.9774 0.3298 -178.8074 177.5136 -1.6236 -179.6339 -0.2033 0.4971 179.9277 179.9973 -2.2228 0.0193 177.7992 -179.9853 -0.5506 -0.0073 179.4274 -179.3682 1.2008 -0.2464 -179.6774 -0.0209 179.5042 -177.8992 1.6259 -0.0032 179.8957 -179.4551 0.4438 0.0106 179.9249 -179.5147 0.3996 0.0015 -179.9128 -179.8974 0.1883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 294 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 18447 LenP2D= 56658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.98D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00219 0.00384 0.00725 0.00794 0.01006 0.01015 0.01272 0.01334 0.01556 0.01752 0.01802 0.01900 0.01912 0.02003 0.02070 0.02093 0.02146 0.02156 0.02157 0.02159 0.02161 0.02171 0.02184 0.02194 0.02199 0.02225 0.02241 0.02415 0.02699 0.03198 0.03323 0.03817 0.04542 0.04618 0.05043 0.05162 0.05361 0.05597 0.05613 0.05737 0.05834 0.06349 0.06390 0.07247 0.08433 0.08701 0.08798 0.08974 0.09126 0.09214 0.09475 0.10777 0.11019 0.11587 0.11642 0.11862 0.12563 0.12686 0.13299 0.15522 0.15808 0.15975 0.16000 0.16002 0.16009 0.16017 0.16051 0.16142 0.16697 0.18282 0.18488 0.20250 0.21346 0.21655 0.21956 0.22008 0.22015 0.22837 0.23766 0.24174 0.24440 0.24666 0.24970 0.24992 0.25018 0.26646 0.28471 0.28497 0.29800 0.30369 0.30888 0.31097 0.31478 0.33320 0.33664 0.33907 0.34007 0.34041 0.34058 0.34083 0.34129 0.34166 0.34208 0.34276 0.34309 0.34400 0.34456 0.34591 0.34795 0.34969 0.35106 0.35172 0.35236 0.35263 0.35272 0.35336 0.35408 0.35753 0.36368 0.36736 0.37626 0.39002 0.39867 0.40219 0.40966 0.41088 0.42360 0.43148 0.43537 0.45072 0.45639 0.46308 0.46521 0.46712 0.47183 0.47333 0.48205 0.49885 0.67205 0.88875 RFO step: Lambda=-3.88648978D-08. 1 2 3 0.00160623 0.00000148 0.00000000 0.00000079 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.44221 2.78071 2.78558 2.38461 2.79232 2.80493 2.80706 2.82008 2.71087 2.66356 2.79900 2.49494 2.92950 2.11125 2.08540 2.90719 2.11540 2.09174 2.90602 2.08948 2.11378 2.08295 2.08062 2.10056 2.08378 2.08322 2.10009 2.70846 2.68843 2.83255 2.68995 2.90127 2.10154 2.07736 2.82840 2.65676 2.06804 2.64720 2.06626 2.68653 2.68701 2.66502 2.06661 2.66876 2.06979 2.66182 2.06777 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1.89782 1.91013 1.87394 1.91137 2.15034 2.04776 2.08462 2.12114 2.08414 2.07742 2.10078 2.08297 2.09942 2.12476 2.08313 2.07459 2.06936 2.10689 2.10679 2.08356 2.07941 2.12020 2.10314 2.09376 2.08611 2.10398 2.06282 2.11635 2.09777 2.09011 2.09530 2.09863 2.09119 2.09336 2.08821 2.09707 2.09790 1.01281 -1.10156 3.11854 -1.01793 -3.12475 1.09624 1.50910 -0.62708 -2.70593 -2.54043 1.60657 -0.47228 -3.01737 1.15519 -0.92211 1.00030 -1.11033 3.09556 3.02180 0.93269 -1.15121 -1.00118 -3.09029 1.10899 1.85093 -2.34224 -0.26471 -1.34431 0.74571 2.82324 -2.33290 0.77873 0.86609 -2.30547 -0.04628 3.06110 3.04006 -0.13575 1.26797 -0.85583 -2.97518 0.02439 3.13311 -3.05268 1.13349 -0.94647 -0.88670 -2.98371 1.21951 1.15006 -0.94696 -3.02692 -1.00948 1.10809 -3.05511 1.12258 -3.04303 -0.92305 -3.10994 -0.99237 1.12761 1.01444 3.06088 -1.10152 3.09805 -1.13870 0.98210 -1.12519 0.92125 3.04204 -0.06888 3.11716 3.10282 0.00568 -3.11381 0.06157 -0.00127 -3.10907 -0.74837 2.42676 2.34879 -0.75926 -0.00540 3.13091 -3.10406 0.03226 1.89915 -2.22920 -0.15596 -1.20757 0.94727 3.02051 2.70801 -0.39279 -0.46517 2.71721 -0.00348 -3.12666 3.10444 -0.01873 3.13529 0.00062 -0.00098 -3.13565 -3.10598 0.01477 -0.00498 3.11577 3.11158 -0.02121 0.00959 -3.12320 -3.13085 0.00384 -0.00767 3.12701 -0.00348 3.13353 -3.12432 0.01269 -0.00576 3.13450 3.12676 -0.01617 0.00740 -3.13605 -3.12959 0.01014 -0.00281 3.14065 3.14012 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.008025 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.564262e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 22 11 12 15 7 8 9 10 13 15 16 17 10 28 29 11 30 31 12 32 33 34 35 36 37 38 39 14 18 17 19 16 40 41 20 21 42 22 43 23 24 22 44 25 45 26 46 27 47 27 48 49 1.8215 1.4715 1.4741 1.2619 1.4776 1.4843 1.4854 1.4923 1.4345 1.4095 1.4812 1.3203 1.5502 1.1172 1.1035 1.5384 1.1194 1.1069 1.5378 1.1057 1.1186 1.1023 1.101 1.1116 1.1027 1.1024 1.1113 1.4333 1.4227 1.4989 1.4235 1.5353 1.1121 1.0993 1.4967 1.4059 1.0944 1.4008 1.0934 1.4217 1.4219 1.4103 1.0936 1.4122 1.0953 1.4086 1.0942 1.4135 1.0956 1.4164 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 7 8 10 10 13 16 4 4 4 10 10 28 4 4 4 11 11 30 4 4 4 12 12 32 5 5 5 7 7 34 2 2 2 8 8 36 2 2 2 9 9 38 5 5 14 13 13 17 3 3 5 6 6 6 15 15 40 6 6 14 13 13 21 14 14 22 17 17 23 18 18 22 1 1 19 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 2 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 8 9 9 13 15 15 17 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 9 38 39 38 39 39 14 18 18 17 19 19 5 16 16 15 40 41 40 41 41 14 20 20 21 42 42 22 43 43 23 24 24 22 44 44 19 21 21 25 45 45 26 46 46 27 47 47 27 48 48 26 49 49 109.6102 113.5799 114.1468 110.5594 120.4162 116.3718 123.1357 118.4357 110.2805 112.3737 109.1528 109.438 107.9974 107.4638 109.9355 111.1704 109.6727 109.1134 109.1763 107.7227 109.6316 108.9137 111.7629 109.4228 108.9441 108.1281 111.0105 109.2685 109.0087 108.59 109.9193 109.0136 111.0805 109.7482 105.5077 109.4247 111.2374 109.7775 111.1757 105.4875 109.618 111.2537 109.4391 109.7982 122.1573 118.6579 119.1629 122.226 118.8897 118.8366 121.6079 123.3353 115.0261 109.2412 112.415 108.7413 109.4373 107.3615 109.5125 123.204 117.3316 119.4384 121.5358 119.4179 119.0186 120.3697 119.3425 120.2871 121.7423 119.3536 118.8638 118.569 120.7115 120.7111 119.381 119.1459 121.4719 120.5012 119.9616 119.5265 120.5501 118.1886 121.2593 120.194 119.7536 120.052 120.2429 119.8152 119.9418 119.6453 120.1526 120.2021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 15 15 15 10 10 15 15 10 10 13 13 17 17 17 16 16 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 18 18 5 5 14 14 13 13 19 19 13 13 17 17 3 3 3 5 5 5 6 6 14 14 13 13 42 42 14 14 43 43 17 17 24 24 17 17 23 23 18 18 44 44 20 20 45 45 20 20 46 46 23 23 47 47 24 24 48 2 2 2 2 2 2 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 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 8 36 37 9 38 39 10 28 29 10 28 29 11 30 31 11 30 31 12 32 33 12 32 33 7 34 35 7 34 35 14 18 14 18 3 16 3 16 15 40 41 14 20 5 34 35 5 34 35 5 34 35 2 36 37 2 36 37 2 36 37 2 38 39 2 38 39 2 38 39 17 19 17 19 21 42 21 42 6 20 6 20 22 43 22 43 6 40 41 6 40 41 23 24 23 24 22 44 22 44 1 21 1 21 25 45 25 45 26 46 26 46 1 19 1 19 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 58.023 -63.1137 178.6762 -58.3125 -179.0254 62.8171 86.4387 -35.9575 -155.0693 -145.5668 92.0371 -27.0748 -172.86 66.2104 -52.8109 57.3173 -63.6123 177.3665 173.1123 53.414 -65.988 -57.3675 -177.0658 63.5323 106.019 -134.2434 -15.2008 -77.0597 42.6778 161.7205 -133.6818 44.5989 49.6125 -132.1068 -2.6558 175.3906 174.1735 -7.7801 72.6456 -49.0389 -170.471 1.3986 179.5292 -174.9769 64.8815 -54.2937 -50.8702 -171.0117 69.813 65.8261 -54.3154 -173.4907 -57.8374 63.4891 -175.0459 64.3213 -174.3522 -52.8872 -178.1873 -56.8608 64.6042 58.1176 175.3717 -63.1169 177.5037 -65.2422 56.2691 -64.4726 52.7816 174.2929 -3.9368 178.6033 177.791 0.331 -178.4139 3.5209 -0.0808 -178.146 -42.884 139.023 134.5773 -43.5158 -0.3079 179.3913 -177.855 1.8442 108.8231 -127.71 -8.9308 -69.1854 54.2815 173.0607 155.1652 -22.4989 -26.6308 155.7051 -0.1965 -179.1461 177.8762 -1.0734 179.6307 0.0288 -0.0657 -179.6675 -177.9599 0.8456 -0.2847 178.5208 178.2813 -1.2139 0.5495 -178.9457 -179.3784 0.2243 -0.4288 179.1739 -0.2 179.536 -179.0107 0.7253 -0.3303 179.5937 179.1491 -0.9268 0.4245 -179.6822 -179.3107 0.5827 -0.1606 179.946 179.9155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.6965999999997 AuxInfo=1/0/N:27,25,26,23,24,21,18,7,10,8,9,11,12,19,16,20,22,14,13,15,17,1,6,4,5,3,2/E:(2,3)(4,5)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:49ClOO1NNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s2s8;s2s9;s5;s13;s3s5;s6s15;s6s14;s13;s14;s17;s18;s1s19s21;s20;s20;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.440303 0.000000 8.096956 7.575641 0.000000 7.831976 2.846247 4.827636 0.000000 5.987237 6.444159 2.330223 3.730727 0.000000 6.258348 9.199862 3.196523 6.403606 3.036861 0.000000 6.724339 4.196820 3.891539 1.461450 2.440821 5.004309 0.000000 7.785402 2.425954 5.535435 1.469527 4.232052 7.169501 2.412509 0.000000 8.216514 2.426227 5.990548 1.469505 4.851666 7.221582 2.412546 2.408051 0.000000 6.782263 5.118429 2.799684 2.450770 1.462943 4.410941 1.523302 2.894765 3.762691 0.000000 9.144644 1.428031 6.729777 2.451274 5.688884 8.610921 3.758857 1.526004 2.826657 4.286221 0.000000 9.505300 1.428149 7.100764 2.451658 6.153249 8.653611 3.759118 2.826834 1.525942 4.900728 2.351237 0.000000 4.550876 6.821199 3.644502 4.332683 1.437802 3.107800 2.966670 4.667563 5.240696 2.486998 6.192249 6.624882 0.000000 4.014462 7.982467 4.255705 5.483230 2.504453 2.459875 4.048204 5.963429 6.198059 3.759160 7.480481 7.664428 1.410396 0.000000 6.879520 7.515579 1.233796 4.727427 1.399792 2.370112 3.535748 5.347876 5.860257 2.453327 6.709568 7.115619 2.504904 3.057146 0.000000 6.537583 8.880442 2.370641 6.105148 2.470121 1.447628 4.802916 6.671103 7.164323 3.808840 8.092250 8.494326 2.879790 2.799329 1.507946 0.000000 5.164430 8.786099 3.963597 6.108482 3.003200 1.290152 4.652136 6.845183 6.770560 4.353291 8.323604 8.263930 2.546906 1.493396 2.936465 2.344565 0.000000 3.998220 6.318414 4.756431 4.264455 2.457429 4.480558 3.162510 4.197945 5.121552 2.881173 5.688094 6.384088 1.409133 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10.317385 6.496256 5.264508 7.107723 6.522847 4.340810 7.520764 5.306691 2.844703 7.548356 6.523429 2.449544 2.449461 1.413485 1.416362 0.000000 7.153497 4.654809 3.788860 2.165265 2.689882 4.302323 1.117225 2.622219 3.050745 2.191831 4.120442 4.399429 3.317336 3.844428 3.469662 4.527468 3.950716 4.126186 4.948236 4.480086 5.166697 5.498557 4.435901 5.550659 5.468899 6.406187 6.376742 0.000000 8.407113 4.795628 2.614108 2.114523 2.780554 4.351407 1.103549 3.380984 2.529265 2.162908 4.576867 3.994295 3.993351 4.692176 2.913917 4.221130 4.539917 4.921469 6.015372 5.304501 6.189351 6.636728 5.658966 6.115022 6.707847 7.097236 7.366378 1.790534 0.000000 8.266732 2.769615 6.007568 2.157867 4.867015 6.793580 2.816374 1.119420 2.746403 3.840533 2.178905 3.308081 5.275719 5.900767 5.843802 7.005647 6.261952 5.547187 6.675494 6.546779 6.362389 6.872178 6.049720 7.661557 6.789866 8.258694 7.872738 2.532924 3.638529 0.000000 7.411394 3.429105 5.559586 2.129463 4.108875 6.626583 2.684563 1.106903 3.402161 2.934735 2.170411 3.859273 4.419259 5.368063 5.294099 6.529554 6.093306 4.319332 6.077721 6.711520 5.177105 5.986446 6.350329 7.973872 7.345831 8.786207 8.513276 2.755357 3.746782 1.797977 0.000000 10.406182 3.432833 4.368402 2.119876 4.898706 6.587819 2.687955 3.394535 1.105706 3.831688 3.859839 2.172157 6.112980 6.918745 5.028221 6.403225 6.799899 6.801815 8.182651 7.422495 8.075414 8.676687 7.613187 8.153215 8.487684 8.976623 9.136032 3.429926 2.291977 3.758871 4.229872 0.000000 10.056830 2.770698 5.386812 2.165592 5.308714 6.783514 2.833791 2.754443 1.118564 4.310067 3.314713 2.175516 6.236407 6.828496 5.712763 6.947755 6.704038 6.914027 7.942429 7.010850 8.007728 8.456486 6.892186 7.786364 7.567307 8.391665 8.295795 3.008145 2.821756 2.586172 3.771623 1.800949 0.000000 7.741019 5.446306 2.485349 2.758545 2.127820 4.901089 2.169706 3.754660 3.845689 1.102252 4.732842 4.799197 3.328318 4.591762 2.628007 4.121507 5.056607 3.700916 5.775777 6.254746 5.095876 5.968079 6.667985 7.273330 7.953558 8.466039 8.773184 3.089365 2.437824 4.524751 3.552998 3.702725 4.610979 0.000000 6.439060 5.183861 3.791524 2.694316 2.123583 5.055553 2.185967 2.951889 4.144717 1.101017 4.114240 5.023260 2.602034 3.889498 3.363096 4.601193 4.734218 2.574541 4.801572 5.777153 3.820814 4.763278 5.852164 7.020455 7.124393 8.109386 8.160748 2.589523 3.077028 3.628064 2.301033 4.457784 4.709995 1.793867 0.000000 9.728187 2.122781 6.667845 2.751072 5.888726 8.570996 4.085257 2.177096 3.287188 4.432586 1.111570 2.681932 6.531486 7.640740 6.818496 8.259050 8.271427 6.369723 8.456119 8.966126 7.326945 8.308489 8.699440 10.134008 9.645078 10.956038 10.738393 4.608177 4.823674 3.098139 2.480771 4.076973 4.002584 4.465347 4.006085 0.000000 9.589818 2.061277 7.666490 3.440041 6.573078 8.978843 4.656029 2.193547 3.855241 5.269914 1.102691 3.334585 6.968669 7.848095 7.632628 8.944823 8.463235 6.815189 8.491969 8.886464 7.547085 8.348356 8.347082 10.072293 9.094872 10.699975 10.257361 4.767086 5.495320 2.484644 2.554285 4.892702 4.100563 5.631091 4.748471 1.811354 0.000000 11.998173 2.063001 6.880951 3.437285 7.084720 8.957086 4.662420 3.851924 2.192976 5.807077 3.333570 1.102390 8.123254 8.956242 7.461139 8.861340 8.977147 8.565258 10.069976 9.426074 9.715280 10.399416 9.323185 10.217071 10.020159 10.858594 10.771379 5.179842 4.658654 4.096984 4.892874 2.561077 2.480421 5.727950 6.063389 3.666858 4.113046 0.000000 11.214088 2.123187 6.125279 2.742627 6.228791 8.550588 4.082979 3.276105 2.176550 4.812986 2.678049 1.111320 7.282953 8.334485 6.697140 8.198361 8.584113 7.527609 9.433432 9.284627 8.722487 9.593077 9.269519 10.213948 10.174774 11.042741 11.030196 4.861945 4.255066 3.992127 4.072170 2.479747 3.095238 4.533194 4.953519 2.470633 3.665917 1.811134 0.000000 5.925208 9.347136 3.212102 6.458846 2.724915 2.164896 5.081270 7.206154 7.435479 4.162810 8.586305 8.773594 2.661677 2.671660 2.174897 1.112088 2.694538 3.618601 3.629084 4.127852 4.378718 4.361061 5.201295 4.761558 6.512419 6.163442 6.924397 5.105584 4.996356 7.473476 6.777577 7.183996 7.715507 4.432111 4.706364 8.581641 9.279930 9.578182 8.770089 0.000000 7.602593 9.409207 2.562009 6.541839 3.382582 2.109164 5.163265 7.565303 7.200488 4.602912 8.907509 8.600796 3.926204 3.922066 2.138404 1.099291 3.298778 5.093002 5.085132 4.512612 6.032383 6.007027 5.773386 4.749007 6.944275 6.117345 7.095753 5.309807 4.692331 7.803536 7.388698 6.717026 7.436938 4.672169 5.451777 8.938463 9.729322 9.249612 8.620718 1.806059 0.000000 4.954423 7.201787 4.657386 4.845496 2.666567 5.190814 4.159496 4.912160 6.293116 2.789511 5.980186 7.139137 2.179677 3.453716 3.848633 4.564581 4.741448 1.094361 3.908204 5.932378 2.160291 3.411304 6.079157 7.218802 7.435962 8.389686 8.490020 4.315171 4.901606 5.481282 4.011199 6.540474 6.819795 3.224776 2.151959 5.757459 6.415553 8.195709 6.979132 4.149864 5.490055 0.000000 2.917713 9.980752 6.461058 7.569585 4.681994 3.849382 6.328823 7.570292 8.674430 5.841072 9.038691 9.967586 3.450630 2.178811 5.223757 4.554634 2.706498 3.907616 1.093420 2.786517 3.440626 2.168617 2.827781 3.804097 3.851353 4.610586 4.634397 5.633779 6.722762 7.368850 6.956177 8.910203 8.569059 6.732052 5.809653 9.375074 9.298800 10.804159 10.293004 4.180159 5.488597 5.001495 0.000000 2.929136 8.936889 6.815931 6.871735 4.634534 6.269052 6.180684 6.553425 8.334504 5.057115 7.597600 9.155298 3.459798 3.950434 5.773110 5.976622 5.447910 2.177833 3.442198 6.317030 1.093605 2.181775 6.173925 7.631910 7.372520 8.625443 8.516799 5.972531 6.996403 6.864916 5.521021 8.735464 8.677878 5.675517 4.333947 7.508511 7.726882 10.214642 9.116510 5.296341 6.978978 2.495403 4.341782 0.000000 4.689247 8.056742 6.167008 6.013461 4.432766 4.022043 4.947491 5.849152 6.894774 5.116061 7.316834 8.164883 3.663978 2.720627 5.157510 5.047362 2.775106 4.395363 2.742463 2.185417 4.413907 3.667344 1.095284 3.444259 2.172258 3.919479 3.438067 3.949036 5.394233 5.336229 5.497520 7.300119 6.533878 6.178184 5.128193 7.912611 7.509793 8.883594 8.719659 5.216442 6.008564 5.324973 2.694815 5.336461 0.000000 7.211267 10.449386 5.655806 7.929333 5.400245 2.506207 6.511843 8.530729 8.430285 6.614908 10.043860 9.958601 5.234671 4.122664 4.916522 3.868332 2.694140 6.525906 4.708092 2.165418 6.907581 6.101767 3.431083 1.094215 3.918943 2.186545 3.449003 5.928292 6.196392 8.214928 8.436886 8.256337 8.113061 7.264336 7.254317 10.496802 10.606052 10.473275 10.409583 4.373213 4.087709 7.404185 4.307614 7.985532 4.337322 0.000000 6.276688 9.393046 8.243282 7.814787 6.799008 5.797782 6.903016 7.530673 8.396151 7.397431 8.877380 9.613107 6.142592 5.086864 7.348824 7.092041 4.721855 6.870022 4.895916 3.450242 6.730964 5.791411 2.174935 3.920513 1.095557 3.440773 2.179259 5.810562 7.219811 6.737304 7.376707 8.850634 7.752580 8.453859 7.452296 9.665069 8.921622 10.146530 10.359665 7.371674 7.901454 7.795835 4.392696 7.558875 2.495754 5.014391 0.000000 8.340160 11.533576 7.891330 9.392640 7.488111 4.887738 8.121088 9.782838 9.719778 8.526663 11.254233 11.200081 7.210750 5.972493 7.203980 6.327048 4.690904 8.413920 6.226864 3.448526 8.592172 7.584520 3.919955 2.172338 3.439639 1.095605 2.180705 7.323059 7.860553 9.207465 9.787881 9.677995 9.144680 9.301638 9.070763 11.897425 11.669956 11.586635 11.841722 6.819500 6.579351 9.361430 5.539148 9.630588 5.015080 2.521210 4.347228 0.000000 7.952101 11.068210 8.961384 9.344125 8.039041 6.132436 8.281447 9.361815 9.704858 8.842879 10.750802 11.047384 7.561273 6.334636 8.176637 7.599586 5.436494 8.549738 6.299412 3.940427 8.521154 7.461402 3.442624 3.442198 2.180480 2.183603 1.095728 7.275770 8.287032 8.584711 9.348125 9.937829 8.986675 9.792198 9.150400 11.537961 10.939957 11.439732 11.819282 8.010397 8.137662 9.518893 5.573340 9.455719 4.342036 4.357449 2.512531 2.514409 0.000000 0.1999011 0.0997641 0.0889158 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= 304 305 305 305 305 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 18349 LenP2D= 56028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.60D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 301 301 301 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1586.15631462019 -1586.04828715829 0.108027461898 -1586.33507537541 -0.286788217116 -1586.49718141693 -0.162106041517 -1586.56335681168 -0.066175394756 -1586.56886855359 -0.005511741907 -1586.57011867194 -0.001250118356 -1586.57032558691 -0.000206914970 -1586.57034351798 -0.000017931063 -1586.57025550327 0.000088014703 -1586.57026345829 -0.000007955017 -1586.57025759335 0.000005864940 -1586.57026536523 -0.000007771881 -1586.57026565342 -0.000000288188 -1586.57026566045 -0.000000007030 -1586.57026566092 -0.000000000473 -1586.57026566095 -0.000000000024 -1586.57026566106 -0.000000000109 -1586.57026566 18 1.581488109163e+03 -8.851869049952e+03 3.115994845165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 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. 6.51298536e-03 1.14677391e+00 -4.00769540e-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 17 8 8 7 7 7 6 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 0.019659843 0.040301772 -0.009979507 -0.021384497 0.020272760 -0.015007891 -0.027564021 -0.031991770 0.002698684 -0.000366668 -0.008466102 0.005840844 0.012423752 0.006338607 -0.006445142 0.014505830 -0.019464609 0.007834163 -0.007171026 -0.011296723 -0.000252514 -0.013965132 -0.007544633 0.003574343 -0.006150908 -0.010345172 0.000138824 0.002463604 -0.000939779 -0.000318266 0.001300357 0.006321347 0.010743553 0.008112099 -0.006689653 -0.011667671 -0.010483408 -0.008633987 0.011935372 0.014975248 -0.009911410 -0.005253323 0.012882840 0.018163086 0.010866466 0.007407412 -0.002857301 0.011594910 0.001061524 0.011488963 -0.015267473 -0.006125405 0.008436939 0.004100297 0.003731703 0.003357218 -0.001003918 -0.017821472 0.009119749 0.025137696 -0.016384570 0.001258452 0.002592989 -0.004357349 -0.026121549 0.005956976 -0.006044977 0.006397053 -0.017691505 0.017883693 -0.010255607 0.003593716 -0.003609018 0.003738121 -0.010105251 0.007944447 -0.005763847 0.002366731 0.007951193 -0.000795857 -0.011973858 0.007101627 0.014168850 -0.001101124 0.001974134 -0.005207558 -0.001262072 0.002391898 0.014273640 -0.003437077 0.004820121 -0.002423600 0.006622743 0.004981362 -0.005094537 -0.000891423 0.003032622 0.011780768 -0.007366018 0.004612208 -0.005028739 0.000446382 -0.007460257 0.007294695 -0.000302463 0.001116010 -0.009753641 0.005632247 -0.003757195 0.005572751 -0.000331268 -0.002509793 0.003117221 -0.005267971 0.001073334 -0.010158415 0.004204414 -0.001369914 0.012328504 0.000677498 -0.002483282 -0.004950654 0.000375717 -0.004341734 -0.003511697 0.001097450 0.003251754 -0.002752962 -0.002107601 -0.002101409 0.004655757 -0.000599097 -0.005197351 0.003378289 0.003688845 -0.003853665 -0.000672689 0.006484903 -0.001863592 0.002402206 -0.005709482 0.005661256 -0.003111868 0.000594613 0.004046771 -0.000422391 -0.005458462 0.040301772 0.009807676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1586.59914965568 -1586.59942950311 -0.000279847439 -1586.59943048790 -0.000000984784 -1586.59989298450 -0.000462496599 -1586.59989502335 -0.000002038850 -1586.59988652169 0.000008501655 -1586.59990092982 -0.000014408133 -1586.59990115625 -0.000000226425 -1586.59990116087 -0.000000004621 -1586.59990116170 -0.000000000827 -1586.59990116177 -0.000000000075 -1586.59990116177 0.000000000002 -1586.59990116 12 1.579752795475e+03 -8.750660336424e+03 3.066646691782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.074498 0.079613 0.086934 0.090412 0.098386 0.099765 0.103400 0.108529 0.118044 0.120848 0.122628 0.125887 0.129173 0.130390 0.131701 0.136506 0.141333 0.143293 0.147314 0.151143 0.156094 0.157012 0.163627 0.164819 0.168967 0.173986 0.179462 0.182711 0.190948 0.193985 0.199532 0.202043 0.205463 0.209594 0.212413 0.214237 0.220004 0.228524 0.231775 0.238969 0.245336 0.251389 0.257374 0.265685 0.266336 0.272593 0.278117 0.281966 0.284607 0.290446 0.299868 0.302748 0.308192 0.313998 0.321428 0.322660 0.327836 0.332163 0.335670 0.337902 0.339042 0.343096 0.350362 0.351225 0.357816 0.361132 0.361654 0.371508 0.373324 0.375688 0.379588 0.382372 0.387112 0.390422 0.394610 0.395248 0.397854 0.404880 0.415549 0.417404 0.423137 0.428635 0.431299 0.441627 0.447812 0.450614 0.458040 0.469732 0.471616 0.481813 0.486179 0.488822 0.495437 0.511986 0.515637 0.522753 0.527565 0.534945 0.555345 0.565830 0.574081 0.592581 0.594830 0.597090 0.609116 0.619478 0.628249 0.634465 0.649350 0.656652 0.665854 0.671248 0.678276 0.684330 0.688971 0.699675 0.720019 0.734262 0.744849 0.753139 0.770153 0.788488 0.803681 0.826157 0.836360 0.848099 0.862343 0.869516 0.878067 0.890737 0.897332 0.900960 0.909943 0.917012 0.918193 0.921920 0.934498 0.936699 0.952230 0.960489 0.967483 0.977973 0.987181 0.994683 1.004105 1.024552 1.038020 1.050360 1.066131 1.072402 1.088302 1.099313 1.104017 1.117299 1.119282 1.124428 1.136528 1.146389 1.149304 1.158502 1.168767 1.184395 1.189324 1.211268 1.232472 1.264374 1.268478 1.285100 1.300671 1.334295 1.339113 1.395464 1.430268 1.479796 1.483067 1.490616 1.528692 1.551220 1.690443 1.706088 5.862517 5.895024 5.897326 8.805840 22.249797 22.393831 22.439813 22.464643 22.509277 22.536643 22.546187 22.549082 22.549427 22.572375 22.593518 22.602607 22.620506 22.646388 22.648631 22.665152 22.676784 22.680357 22.700414 22.759853 22.769049 31.523591 31.528432 31.549662 41.522177 41.548463 217.709876 137.016878 29.118347 29.117162 22.045366 22.046205 22.049419 15.956802 15.955975 15.955424 15.953438 15.952990 15.954458 15.957193 15.953010 15.954106 15.958535 15.958483 15.955199 15.953706 15.957454 15.957624 15.957648 15.954235 15.955959 15.955793 15.955625 15.954248 21.398159 20.479041 20.497622 20.497700 2.409562 2.388423 2.008069 1.897993 1.844204 1.930520 1.552420 2.267026 1.617399 1.581439 1.677249 1.665577 1.746423 1.713091 1.700927 1.626076 1.735890 1.540939 1.581363 1.593269 1.575427 1.489509 1.399975 1.494046 1.404148 1.178091 1.434075 1.232048 1.401087 1.370640 1.340108 1.260536 1.519531 1.456599 1.212194 1.236925 1.225108 1.386370 1.249281 1.298160 1.323250 1.223444 1.693847 1.550522 1.549127 1.448267 1.461400 1.402015 1.565514 1.452853 1.198438 1.442817 1.404549 1.499971 1.216308 1.591669 1.386061 1.379950 1.368674 2.388724 1.837212 1.390907 1.986531 1.178381 1.629328 1.874552 2.002261 1.975761 2.179992 1.698553 1.625670 1.602362 1.547389 1.429431 2.088640 2.632288 1.747307 1.943337 1.725466 1.190048 1.651355 1.316084 1.397779 1.314192 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2.450911 2.640542 2.401235 2.461372 2.541803 2.435753 2.726140 2.283033 2.599156 2.484563 2.571862 2.683252 2.623425 2.593253 2.800107 2.896687 2.834275 2.809341 2.871501 2.925016 2.820476 2.832204 2.908380 2.918185 2.823890 2.755609 2.872567 2.987615 2.967496 2.975169 2.918213 2.906713 2.956021 2.901571 2.993895 2.891612 2.838888 2.798207 2.702115 2.980095 2.616736 2.830475 2.747105 2.859048 2.899131 2.737752 2.629131 2.718720 2.834963 2.689751 2.945033 2.802207 2.878556 2.878363 2.816666 2.926801 3.283603 3.036975 3.638336 3.251716 2.971059 4.185935 3.670207 5.109892 5.178352 16.518416 16.519995 16.573316 34.868673 57.410724 57.405293 57.406342 57.402895 57.410715 57.408970 57.408941 57.411862 57.406219 57.403175 57.375985 57.392296 57.401635 57.387637 57.390444 57.399286 57.397199 57.402900 57.389289 57.384585 57.381153 80.071688 80.071881 80.068237 105.847454 105.844514 561.936747 1.579752795475D+03 PT28414.200S 2017-04-20T14:31:26.000+02:00 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 Cl O O N N N C 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 0.007619 -0.221703 -0.209296 -0.053718 -0.201689 0.000427 -0.385719 -0.351907 -0.366594 -0.476959 -0.346318 -0.336123 0.308198 0.202815 0.122570 -0.627094 -0.049846 -0.350468 -0.341540 0.363278 -0.233767 -0.203422 -0.380834 -0.398815 -0.243486 -0.235376 -0.244706 0.227488 0.252866 0.194095 0.212378 0.222708 0.194811 0.299531 0.233164 0.199625 0.218257 0.219642 0.200199 0.238516 0.276455 0.264285 0.298071 0.260612 0.259494 0.275504 0.234579 0.235773 0.236423 0.00000 -13.99926 -10.01424 -9.98578 -9.98363 -9.96739 -9.95197 -9.94471 -9.94325 -9.94197 -9.94179 -9.94161 -9.93905 -9.93904 -9.92814 -9.92758 -9.92714 -9.92384 -9.91882 -9.91829 -9.91710 -9.91528 -9.91199 -9.19640 -7.02224 -7.00840 -7.00802 -0.96725 -0.93269 -0.89034 -0.86081 -0.84409 -0.82701 -0.78679 -0.77746 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0.26634 0.27259 0.27812 0.28197 0.28461 0.29045 0.29987 0.30275 0.30819 0.31400 0.32143 0.32266 0.32784 0.33216 0.33567 0.33790 0.33904 0.34310 0.35036 0.35123 0.35782 0.36113 0.36165 0.37151 0.37332 0.37569 0.37959 0.38237 0.38711 0.39042 0.39461 0.39525 0.39785 0.40488 0.41555 0.41740 0.42314 0.42863 0.43130 0.44163 0.44781 0.45061 0.45804 0.46973 0.47162 0.48181 0.48618 0.48882 0.49544 0.51199 0.51564 0.52275 0.52757 0.53494 0.55535 0.56583 0.57408 0.59258 0.59483 0.59709 0.60912 0.61948 0.62825 0.63447 0.64935 0.65665 0.66585 0.67125 0.67828 0.68433 0.68897 0.69968 0.72002 0.73426 0.74485 0.75314 0.77015 0.78849 0.80368 0.82616 0.83636 0.84810 0.86234 0.86952 0.87807 0.89074 0.89733 0.90096 0.90994 0.91701 0.91819 0.92192 0.93450 0.93670 0.95223 0.96049 0.96748 0.97797 0.98718 0.99468 1.00411 1.02455 1.03802 1.05036 1.06613 1.07240 1.08830 1.09931 1.10402 1.11730 1.11928 1.12443 1.13653 1.14639 1.14930 1.15850 1.16877 1.18439 1.18932 1.21127 1.23247 1.26437 1.26848 1.28510 1.30067 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74384 1.22402 0.97470 1.01016 1.08958 0.92743 1.79724 1.78757 1.80264 0.22774 0.22847 0.22772 0.85317 0.73044 0.91765 0.85541 0.67070 0.97555 1.13243 0.85935 0.95024 0.90157 1.29715 0.93997 1.16292 0.46909 0.15048 0.38379 1.13252 0.85917 0.97444 0.86139 1.20655 1.11237 1.05674 0.35133 0.29191 0.38824 1.15936 0.83095 0.82688 0.74549 0.99274 0.89971 1.12601 0.17757 0.03514 0.30096 1.15919 0.83100 0.81498 0.75795 0.97281 0.96910 1.13728 0.12227 0.06717 0.40047 1.15986 0.83018 0.88807 0.80196 0.89114 1.07876 0.90924 0.25745 0.18232 0.03393 1.17433 0.81418 0.73342 0.63726 0.80701 0.95382 0.87322 0.06467 0.18895 0.10303 1.17433 0.81419 0.73451 0.60895 0.89584 0.83541 0.90434 0.08761 0.10827 0.17657 1.17433 0.81421 0.73492 0.61028 0.88112 0.84726 0.90648 0.08088 0.12592 0.17766 1.17435 0.81408 0.73735 0.64889 0.75520 0.96010 0.91096 0.08167 0.18523 0.13373 1.17441 0.81415 0.74442 0.61347 0.87344 0.80959 0.90345 0.10002 0.11313 0.17105 1.17441 0.81414 0.74490 0.61096 0.89797 0.77890 0.90863 0.11168 0.09748 0.17487 1.17437 0.81387 0.75681 0.38823 0.88923 0.85258 0.82898 -0.11223 -0.03432 0.13935 1.17433 0.81377 0.74725 0.47516 0.89318 0.90641 0.80837 -0.13826 -0.08222 0.19246 1.17458 0.81402 0.79243 0.27025 0.90012 0.82260 0.74893 0.05371 0.08339 0.17448 1.17426 0.81411 0.73106 0.71154 0.84310 0.98083 0.84589 0.11323 0.29957 0.09939 1.17443 0.81373 0.76727 0.41625 0.80923 0.87213 0.87646 0.19618 0.10310 -0.00950 1.17435 0.81402 0.75096 0.54977 0.92010 0.90367 0.79968 0.19029 0.03061 0.22015 1.17436 0.81390 0.75100 0.56478 0.92946 0.89105 0.80099 0.22705 -0.02149 0.19917 1.17436 0.81383 0.75176 0.46714 0.85195 0.87349 0.87613 0.00365 -0.03391 -0.09583 1.17438 0.81405 0.75305 0.55000 0.87981 0.94027 0.79561 -0.00702 0.14070 0.19337 1.17448 0.81396 0.74560 0.67472 0.87740 0.80674 0.85720 0.01659 -0.02487 0.20093 1.17439 0.81397 0.75245 0.56428 0.85687 0.86034 0.89299 0.22608 0.19508 0.03187 1.17440 0.81398 0.75441 0.56693 0.83338 0.85758 0.91473 0.13511 0.19173 0.13673 1.17441 0.81413 0.75474 0.52558 0.84191 0.86198 0.90277 0.09324 0.15296 0.11443 1.17441 0.81412 0.75490 0.53261 0.85603 0.86121 0.88826 0.19400 0.15098 0.00229 1.17444 0.81414 0.75724 0.53774 0.84289 0.84587 0.90731 0.13272 0.08323 0.14171 0.51154 0.29571 0.51299 0.22796 0.50916 0.29137 0.51538 0.28566 0.51336 0.26426 0.51001 0.29636 0.50849 0.23251 0.51797 0.25997 0.51202 0.29636 0.51573 0.27036 0.51562 0.26891 0.51192 0.29452 0.50583 0.25680 0.51140 0.21763 0.51363 0.23170 0.50944 0.19240 0.51066 0.22660 0.51592 0.23072 0.51090 0.21383 0.51569 0.25392 0.51553 0.25361 0.51548 0.25193 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 Cl O O N N N C 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 -0.044009 -0.246995 -0.234662 -0.094809 -0.232239 -0.032916 -0.349896 -0.340017 -0.353065 -0.401569 -0.317118 -0.313944 0.303122 0.209570 0.165486 -0.612978 -0.019270 -0.353595 -0.330267 0.317451 -0.234219 -0.142762 -0.368306 -0.378971 -0.236157 -0.228829 -0.237290 0.192753 0.259051 0.199471 0.198965 0.222373 0.193633 0.258997 0.222059 0.191619 0.213915 0.215468 0.193566 0.237373 0.270968 0.254673 0.298153 0.262740 0.253359 0.275275 0.230391 0.230857 0.232595 0.00000 3.25194987e-01 1.07783027e+00 -7.05580208e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8266 2.7396 -0.1793 2.8672 -171.5427 -172.7294 -163.5370 -9.4090 -13.7562 6.3033 -2.2730 -3.4597 5.7327 -9.4090 -13.7562 6.3033 116.1065 -120.8803 -40.6212 -48.5177 -71.7332 17.0544 65.6453 -16.2565 -41.4992 -21.9456 -10779.0183 -4270.8980 -3169.7575 -950.2279 -912.7410 -914.5050 -386.6979 -496.0000 -494.0646 -2218.9422 -2332.4702 -1225.8887 -119.5821 -60.6756 -354.0506 0 -1586.5999012 6.049E-9 1.415E-5 -1.6899348,-2.5722048,4.2621396,-6.9953386,-10.2273904,4.6863384 C01 [X(C21H22Cl1N3O2)] 0.325195 1.0778303 -0.070558 @ 0.000013086 0.000024003 -0.000008624 0.000005078 0.000005423 -0.000014560 -0.000009387 0.000010381 -0.000007567 -0.000007406 0.000015252 0.000005103 -0.000000996 -0.000043371 0.000027661 0.000013417 -0.000011769 -0.000038734 0.000004821 0.000001425 0.000008544 0.000013640 -0.000001925 -0.000022676 -0.000002516 -0.000008279 -0.000016102 0.000012116 -0.000009108 -0.000007724 0.000003836 0.000005121 0.000015436 0.000010778 0.000001657 0.000020194 0.000044597 0.000041409 -0.000020991 -0.000007326 -0.000018201 -0.000005992 -0.000008379 0.000022372 -0.000029240 -0.000031508 0.000013031 0.000065907 -0.000040942 0.000010452 0.000012326 -0.000007386 0.000003242 0.000002092 0.000013783 0.000015891 -0.000004214 0.000032805 -0.000012038 -0.000019216 -0.000006347 0.000011729 -0.000003207 -0.000012941 -0.000042714 -0.000004356 -0.000010310 -0.000010182 0.000021601 -0.000017354 0.000005597 0.000019807 0.000003493 -0.000005313 -0.000011463 0.000005191 -0.000009500 -0.000003277 -0.000002614 -0.000003223 -0.000000369 -0.000007065 -0.000000759 -0.000002868 -0.000002727 -0.000007555 0.000000350 0.000000061 -0.000006033 0.000007715 -0.000002250 -0.000003400 0.000001570 0.000000633 0.000004488 0.000007965 -0.000000049 0.000002095 0.000006422 -0.000005656 0.000005017 0.000009905 -0.000000745 0.000015498 0.000001229 -0.000007699 0.000000900 -0.000006000 -0.000000004 0.000003974 -0.000000828 -0.000002487 0.000002226 0.000004109 -0.000010760 0.000003177 0.000001954 0.000005099 0.000001007 -0.000005128 0.000007241 0.000003048 0.000001293 -0.000002494 -0.000008107 0.000000450 0.000001434 -0.000000060 0.000001702 0.000008029 0.000003127 -0.000003097 0.000003120 -0.000003030 -0.000006116 0.000001883 -0.000003700 -0.000001170 0.000002374 -0.000006479 -0.000001256 -0.000000591 -0.000006663 0.000001058 0.000001422 -0.000010132 0.000000386 361.6965999999997 AuxInfo=1/0/N:27,25,26,23,24,21,18,7,10,8,9,11,12,19,16,20,22,14,13,15,17,1,6,4,5,3,2/E:(2,3)(4,5)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:49ClOO1NNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s2s8;s2s9;s5;s13;s3s5;s6s15;s6s14;s13;s14;s17;s18;s1s19s21;s20;s20;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000013999 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H22ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.6965999999997 0 1 AuxInfo=1/0/N:27,25,26,23,24,21,18,7,10,8,9,11,12,19,16,20,22,14,13,15,17,1,6,4,5,3,2/E:(2,3)(4,5)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:49ClOO1NNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s2s8;s2s9;s5;s13;s3s5;s6s15;s6s14;s13;s14;s17;s18;s1s19s21;s20;s20;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17801.inp" -scrdir="/scratch/" chk=000013999-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 000013999 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 35 16 16 14 14 14 12 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 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000062 0.086921 0.024597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.488611e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2517.6609785601 322 748 322 101 101 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 49 49 49 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 0 361.6965999999997 AuxInfo=1/0/N:27,25,26,23,24,21,18,7,10,8,9,11,12,19,16,20,22,14,13,15,17,1,6,4,5,3,2/E:(2,3)(4,5)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:49ClOO1NNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s2s8;s2s9;s5;s13;s3s5;s6s15;s6s14;s13;s14;s17;s18;s1s19s21;s20;s20;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.770918 0.000000 8.213596 7.133560 0.000000 8.662782 2.901174 4.336220 0.000000 6.079448 6.660767 2.333103 3.802044 0.000000 6.373704 8.859323 3.376342 6.084471 3.029855 0.000000 7.720872 4.319848 3.192106 1.477635 2.507816 4.607157 0.000000 8.313085 2.482028 5.568067 1.484306 4.498567 6.824296 2.478165 0.000000 9.997849 2.485030 4.924326 1.485431 4.939957 6.806628 2.487105 2.440953 0.000000 6.918114 5.297066 2.746850 2.484867 1.492324 4.356577 1.550224 3.244197 3.752489 0.000000 9.551128 1.471486 6.730527 2.475291 5.861404 8.311296 3.817339 1.538419 2.873516 4.482139 0.000000 11.027433 1.474067 6.211853 2.471082 6.198293 8.294595 3.819391 2.868038 1.537798 4.853318 2.407095 0.000000 4.646028 7.418919 3.649321 4.723906 1.434532 3.105661 3.508577 5.041992 5.981272 2.540192 6.446788 7.192138 0.000000 4.124514 8.292192 4.364316 5.659050 2.510131 2.481396 4.340595 5.912725 6.782850 3.742343 7.400105 8.100418 1.433258 0.000000 6.983115 7.407113 1.261882 4.510049 1.409493 2.459619 3.165749 5.495969 5.356312 2.466243 6.812540 6.698186 2.501011 3.133290 0.000000 6.615987 8.804022 2.465508 5.916387 2.484878 1.481165 4.493032 6.795836 6.731550 3.852180 8.191239 8.135468 2.854842 2.846979 1.535284 0.000000 5.297378 8.601685 4.142975 5.939989 2.997787 1.320268 4.506464 6.402751 6.804225 4.275224 7.931912 8.252927 2.567535 1.498919 3.047523 2.408173 0.000000 4.099181 7.593878 4.667744 5.135897 2.457501 4.473939 4.223066 5.181402 6.545635 3.029367 6.420452 7.546460 1.422654 2.462801 3.641941 4.072950 3.854847 0.000000 2.790010 9.203399 5.748625 6.745383 3.791411 3.628800 5.540842 6.755720 7.938068 4.901602 8.198628 9.182169 2.460041 1.423462 4.501040 4.060550 2.516184 2.814230 0.000000 5.608176 9.034035 5.370154 6.621385 4.293533 2.407879 5.274364 6.927613 7.336028 5.378353 8.460636 8.792446 3.814251 2.586932 4.398224 3.779805 1.496725 4.983799 3.070725 0.000000 2.794481 8.574302 5.977832 6.308529 3.759714 5.197469 5.445222 6.124086 7.728874 4.382306 7.324445 8.690309 2.468343 2.856897 4.867551 4.997303 4.354667 1.405896 2.452349 5.251547 0.000000 1.821540 9.319801 6.411431 7.012046 4.258015 4.832597 5.990284 6.838050 8.341518 5.144154 8.155668 9.432803 2.824524 2.450487 5.193202 4.969346 3.808620 2.421099 1.400840 4.435367 1.410270 0.000000 5.286660 8.699189 6.248656 6.583499 4.827119 3.679458 5.414183 6.592163 7.324198 5.662842 8.083991 8.682585 4.185128 3.038525 5.274428 4.931141 2.549545 5.119419 3.158175 1.421653 5.193187 4.322508 0.000000 6.711099 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4.368402 2.119876 4.898706 6.587818 2.687955 3.394535 1.105706 3.831688 3.859839 2.172157 6.112980 6.918745 5.028221 6.403224 6.799900 6.801814 8.182651 7.422495 8.075415 8.676687 7.613187 8.153214 8.487683 8.976623 9.136031 3.429926 2.291977 3.758870 4.229872 0.000000 10.056829 2.770697 5.386811 2.165592 5.308714 6.783514 2.833791 2.754442 1.118564 4.310066 3.314712 2.175516 6.236406 6.828496 5.712763 6.947754 6.704038 6.914026 7.942429 7.010850 8.007727 8.456486 6.892186 7.786363 7.567306 8.391665 8.295794 3.008144 2.821756 2.586172 3.771622 1.800949 0.000000 7.741019 5.446306 2.485349 2.758545 2.127820 4.901089 2.169705 3.754660 3.845688 1.102251 4.732842 4.799196 3.328318 4.591762 2.628007 4.121506 5.056607 3.700916 5.775777 6.254746 5.095876 5.968079 6.667985 7.273329 7.953557 8.466039 8.773183 3.089365 2.437824 4.524750 3.552998 3.702724 4.610979 0.000000 6.439060 5.183861 3.791524 2.694316 2.123583 5.055553 2.185966 2.951888 4.144716 1.101017 4.114239 5.023259 2.602034 3.889499 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8.977148 8.565258 10.069975 9.426074 9.715280 10.399417 9.323185 10.217071 10.020159 10.858593 10.771379 5.179841 4.658654 4.096984 4.892874 2.561076 2.480421 5.727950 6.063388 3.666858 4.113046 0.000000 11.214088 2.123187 6.125279 2.742627 6.228791 8.550588 4.082979 3.276105 2.176550 4.812986 2.678050 1.111320 7.282953 8.334485 6.697141 8.198360 8.584113 7.527609 9.433432 9.284627 8.722487 9.593077 9.269520 10.213948 10.174774 11.042741 11.030196 4.861945 4.255067 3.992127 4.072170 2.479746 3.095238 4.533194 4.953519 2.470634 3.665918 1.811134 0.000000 5.925208 9.347136 3.212102 6.458846 2.724915 2.164897 5.081269 7.206154 7.435479 4.162810 8.586305 8.773593 2.661677 2.671661 2.174897 1.112089 2.694538 3.618601 3.629083 4.127852 4.378718 4.361062 5.201295 4.761558 6.512420 6.163442 6.924397 5.105584 4.996356 7.473476 6.777578 7.183996 7.715507 4.432110 4.706364 8.581640 9.279930 9.578181 8.770089 0.000000 7.602593 9.409207 2.562009 6.541839 3.382582 2.109165 5.163265 7.565303 7.200487 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3.868332 2.694140 6.525906 4.708092 2.165418 6.907582 6.101767 3.431083 1.094215 3.918943 2.186545 3.449003 5.928292 6.196392 8.214928 8.436886 8.256337 8.113061 7.264335 7.254317 10.496802 10.606052 10.473275 10.409583 4.373213 4.087709 7.404186 4.307615 7.985532 4.337322 0.000000 6.276689 9.393046 8.243282 7.814788 6.799008 5.797782 6.903017 7.530674 8.396151 7.397431 8.877380 9.613107 6.142592 5.086864 7.348824 7.092041 4.721855 6.870022 4.895917 3.450242 6.730964 5.791411 2.174935 3.920513 1.095556 3.440772 2.179259 5.810563 7.219811 6.737304 7.376707 8.850633 7.752580 8.453859 7.452296 9.665069 8.921622 10.146531 10.359665 7.371674 7.901454 7.795835 4.392696 7.558875 2.495754 5.014391 0.000000 8.340160 11.533576 7.891330 9.392640 7.488111 4.887738 8.121087 9.782838 9.719778 8.526664 11.254232 11.200081 7.210750 5.972493 7.203980 6.327048 4.690904 8.413920 6.226864 3.448525 8.592172 7.584520 3.919954 2.172338 3.439639 1.095605 2.180705 7.323059 7.860553 9.207466 9.787882 9.677995 9.144680 9.301638 9.070763 11.897424 11.669956 11.586635 11.841722 6.819500 6.579351 9.361430 5.539148 9.630587 5.015080 2.521210 4.347228 0.000000 7.952101 11.068210 8.961383 9.344126 8.039041 6.132436 8.281447 9.361815 9.704858 8.842879 10.750802 11.047384 7.561273 6.334635 8.176636 7.599585 5.436494 8.549738 6.299412 3.940427 8.521154 7.461402 3.442623 3.442198 2.180480 2.183602 1.095728 7.275771 8.287032 8.584711 9.348125 9.937829 8.986676 9.792197 9.150400 11.537961 10.939957 11.439732 11.819282 8.010397 8.137662 9.518893 5.573340 9.455718 4.342036 4.357449 2.512530 2.514409 0.000000 C21H22ClN3O2 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 0 361.6965999999997 AuxInfo=1/0/N:27,25,26,23,24,21,18,7,10,8,9,11,12,19,16,20,22,14,13,15,17,1,6,4,5,3,2/E:(2,3)(4,5)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:49ClOO1NNN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s2s8;s2s9;s5;s13;s3s5;s6s15;s6s14;s13;s14;s17;s18;s1s19s21;s20;s20;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s18;s19;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1999011 0.0997641 0.0889158 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= 22155 NPrTT= 112260 LenC2= 18349 LenP2D= 56028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.60D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 301 301 301 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1586.21841526336 -1585.90855072297 0.309864540386 -1586.26837182705 -0.359821104080 -1586.56786561268 -0.299493785627 -1586.58529114914 -0.017425536462 -1586.59830021684 -0.013009067692 -1586.59930108083 -0.001000863996 -1586.59956865962 -0.000267578785 -1586.59961172791 -0.000043068294 -1586.59961894157 -0.000007213657 -1586.59987968856 -0.000260746993 -1586.59988495760 -0.000005269038 -1586.59987977441 0.000005183186 -1586.59988845284 -0.000008678427 -1586.59988889245 -0.000000439606 -1586.59988889934 -0.000000006899 -1586.59988890045 -0.000000001101 -1586.59988890054 -0.000000000098 -1586.59988890060 -0.000000000054 -1586.59988890 19 1.579752954238e+03 -8.750660780557e+03 3.066646958858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 402653184 MDV= 402439735 LenX= 402439735 LenY= 402335610 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 5.12D+02 8.30D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.22D+02 1.45D+00. 147 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 5.92D-01 9.64D-02. 147 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 7.32D-04 2.02D-03. 108 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 1.43D-07 2.29D-05. 13 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.07D-11 2.15D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 3.74D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 712 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.391 -11.999 279.161 -45.685 -15.700 248.638 458.812 -22.418 512.832 -125.087 -74.459 518.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10990.100S 2017-04-20T15:17:29.000+02:00 -100.71741 -18.75928 -18.75109 -14.05864 -14.00993 -13.99926 -10.01423 -9.98578 -9.98361 -9.96738 -9.95195 -9.94471 -9.94325 -9.94197 -9.94179 -9.94162 -9.93905 -9.93904 -9.92815 -9.92759 -9.92714 -9.92384 -9.91883 -9.91829 -9.91710 -9.91528 -9.91199 -9.19639 -7.02223 -7.00840 -7.00802 -0.96725 -0.93270 -0.89034 -0.86081 -0.84409 -0.82700 -0.78678 -0.77746 -0.72854 -0.71202 -0.70123 -0.70066 -0.68526 -0.68388 -0.65870 -0.62794 -0.60947 -0.58924 -0.58430 -0.56626 -0.56335 -0.55305 -0.53095 -0.50946 -0.50554 -0.48506 -0.46846 -0.46098 -0.45626 -0.45043 -0.44417 -0.43101 -0.42958 -0.42268 -0.42167 -0.41712 -0.41526 -0.40371 -0.39916 -0.38820 -0.38644 -0.38273 -0.37596 -0.37061 -0.36986 -0.36315 -0.35687 -0.35529 -0.35160 -0.34627 -0.34105 -0.33571 -0.32220 -0.31816 -0.31615 -0.31180 -0.30903 -0.30131 -0.29690 -0.28334 -0.26127 -0.25975 -0.25732 -0.23670 -0.23392 -0.22031 -0.21346 -0.20933 -0.20329 -0.17363 -0.09986 -0.07479 -0.06692 -0.04577 -0.03782 -0.02999 -0.00332 0.04635 0.05838 0.07199 0.07451 0.07961 0.08693 0.09041 0.09839 0.09976 0.10340 0.10853 0.11805 0.12084 0.12262 0.12589 0.12917 0.13039 0.13170 0.13651 0.14134 0.14329 0.14732 0.15114 0.15610 0.15701 0.16362 0.16482 0.16896 0.17399 0.17947 0.18272 0.19095 0.19398 0.19955 0.20203 0.20545 0.20959 0.21242 0.21422 0.22001 0.22852 0.23178 0.23898 0.24534 0.25138 0.25738 0.26567 0.26635 0.27262 0.27813 0.28196 0.28460 0.29047 0.29987 0.30273 0.30820 0.31401 0.32145 0.32267 0.32784 0.33217 0.33570 0.33792 0.33904 0.34310 0.35042 0.35122 0.35784 0.36114 0.36166 0.37151 0.37333 0.37568 0.37960 0.38238 0.38712 0.39043 0.39462 0.39525 0.39788 0.40491 0.41552 0.41743 0.42312 0.42862 0.43129 0.44165 0.44781 0.45059 0.45807 0.46976 0.47162 0.48182 0.48617 0.48882 0.49545 0.51197 0.51564 0.52279 0.52757 0.53497 0.55536 0.56583 0.57410 0.59259 0.59484 0.59713 0.60914 0.61949 0.62827 0.63451 0.64936 0.65666 0.66587 0.67129 0.67831 0.68434 0.68900 0.69968 0.72004 0.73427 0.74488 0.75314 0.77019 0.78852 0.80369 0.82616 0.83638 0.84810 0.86234 0.86955 0.87811 0.89075 0.89733 0.90094 0.90993 0.91702 0.91819 0.92192 0.93450 0.93671 0.95223 0.96049 0.96748 0.97798 0.98720 0.99468 1.00409 1.02455 1.03803 1.05037 1.06614 1.07243 1.08829 1.09931 1.10401 1.11729 1.11928 1.12442 1.13652 1.14638 1.14929 1.15849 1.16876 1.18439 1.18932 1.21126 1.23247 1.26439 1.26846 1.28509 1.30064 1.33430 1.33911 1.39547 1.43027 1.47981 1.48308 1.49062 1.52872 1.55123 1.69045 1.70607 5.86249 5.89505 5.89733 8.80584 22.24980 22.39383 22.43982 22.46464 22.50928 22.53664 22.54619 22.54908 22.54943 22.57238 22.59351 22.60261 22.62051 22.64638 22.64863 22.66516 22.67679 22.68036 22.70042 22.75986 22.76905 31.52360 31.52844 31.54967 41.52217 41.54847 217.70988 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 Cl O O N N N C 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 -0.044004 -0.246971 -0.234713 -0.094800 -0.232373 -0.032993 -0.350040 -0.340043 -0.353139 -0.401613 -0.317197 -0.313957 0.303352 0.209357 0.165712 -0.613153 -0.019124 -0.353833 -0.330094 0.317509 -0.234202 -0.142834 -0.368297 -0.378926 -0.236177 -0.228836 -0.237248 0.192767 0.259124 0.199497 0.198989 0.222417 0.193643 0.259004 0.222103 0.191650 0.213929 0.215470 0.193580 0.237412 0.270989 0.254718 0.298145 0.262743 0.253374 0.275267 0.230406 0.230843 0.232567 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C -0.044004 -0.246971 -0.234713 -0.094800 -0.232373 -0.032993 0.101851 0.058443 0.062921 0.079494 0.088382 0.095093 0.303352 0.209357 0.165712 -0.104752 -0.019124 -0.099114 -0.031949 0.317509 0.028541 -0.142834 -0.114924 -0.103659 -0.005771 0.002007 -0.004681 0.00000 5.91608279e-01 7.13731947e-01 -6.42736978e-01 2.80390598e+02 -1.19989794e+01 2.79160803e+02 -4.56852108e+01 -1.57003063e+01 2.48637549e+02 -15.4818 -5.1587 -0.0016 -0.0005 0.0005 1.6308 5.1308 17.0471 23.4510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.9438 16.9873 23.1699 48.0474 53.1068 58.9358 74.3725 83.7075 99.0387 116.2683 127.2916 169.7781 199.8303 206.2440 234.5513 237.4536 259.3248 279.5963 286.6477 316.4205 322.0247 329.1233 361.3476 375.5712 388.9952 402.4917 405.7621 428.3935 438.0444 454.6606 469.2069 482.0765 493.5238 516.2090 542.1375 571.8806 593.2942 615.3235 643.8999 652.3994 673.2510 690.2778 701.0103 721.5957 753.1950 762.8703 779.9625 786.9995 787.5466 808.5575 823.0149 839.8945 859.9362 892.4048 900.0591 917.1988 928.5357 940.3435 951.9077 970.2994 984.8255 988.2665 989.8571 997.7022 1003.5462 1026.0880 1027.4224 1041.1225 1051.5286 1058.1559 1067.0827 1084.4569 1087.9044 1090.7438 1104.8276 1130.0940 1138.3569 1151.9955 1161.7177 1173.6369 1189.0096 1190.0108 1191.4497 1216.4273 1247.3506 1260.5726 1272.2167 1276.9814 1294.6849 1295.0259 1296.6765 1311.0335 1314.5751 1318.9236 1334.4567 1339.3628 1349.6241 1361.9752 1370.3637 1370.8833 1382.3687 1388.1437 1389.7241 1434.4833 1441.6550 1445.1396 1447.8143 1450.3552 1457.9062 1462.6469 1464.6060 1481.3233 1481.6790 1540.3635 1566.7809 1587.1935 1591.3330 1609.4257 1614.4477 2865.1142 2873.8413 2889.7518 2945.1735 2954.4267 2959.8875 3021.9237 3037.4966 3043.7117 3061.0038 3080.1860 3085.2146 3109.5417 3115.2368 3127.5141 3136.4495 3148.5871 3151.0194 3160.5805 3168.5431 3171.0971 3175.5783 2.9884 5.7054 7.1367 5.0371 3.9514 5.5229 5.3020 6.4157 3.8816 7.4502 5.5085 5.5484 5.2871 3.7997 2.4556 3.2604 3.4343 5.4621 4.1204 3.1129 4.4362 5.8597 3.4223 4.2595 2.3137 3.5208 2.8699 4.5773 5.6669 5.0366 2.7904 6.1606 3.4439 4.6247 3.7168 4.8082 2.1284 6.4113 5.2420 4.6300 6.7238 5.2027 1.8523 3.6865 3.8016 2.0390 2.4118 3.4722 2.5779 3.4191 1.4993 1.5981 1.2489 2.4800 1.5343 2.6148 3.9257 1.4768 1.3388 3.7326 4.1938 1.3977 5.8984 2.7604 1.3369 2.2579 2.2048 3.8021 2.2280 2.5293 2.6928 1.6423 2.9125 2.2496 2.3280 2.3071 2.4540 1.9734 1.8102 1.0592 1.1821 1.1669 1.2865 1.3263 1.8022 1.9655 1.3929 1.5969 2.1927 1.3476 1.6876 1.3236 1.3204 1.3496 1.2335 1.7099 1.3669 1.4385 2.9946 1.7683 7.7594 2.6405 1.6412 2.2648 1.0828 1.1128 1.0838 1.1057 1.1118 1.2470 1.9465 2.3617 1.0936 7.2964 7.9997 6.5646 6.9674 6.1773 8.3639 1.0701 1.0696 1.0701 1.0682 1.0663 1.0664 1.0892 1.0908 1.0590 1.0890 1.0966 1.0979 1.0936 1.1057 1.0849 1.0883 1.0933 1.0887 1.0963 1.0923 1.0998 1.0969 0.0003 0.0010 0.0023 0.0069 0.0066 0.0113 0.0173 0.0265 0.0224 0.0593 0.0526 0.0942 0.1244 0.0952 0.0796 0.1083 0.1361 0.2516 0.1995 0.1836 0.2710 0.3740 0.2633 0.3540 0.2063 0.3361 0.2784 0.4949 0.6407 0.6134 0.3619 0.8435 0.4942 0.7261 0.6436 0.9265 0.4414 1.4302 1.2805 1.1611 1.7956 1.4606 0.5363 1.1310 1.2707 0.6991 0.8645 1.2671 0.9420 1.3170 0.5983 0.6642 0.5441 1.1637 0.7323 1.2961 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