Gaussian 09 GINC-KIMIK2103 CBGUSER 000027321 EM64L-G09RevD.01 30-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 333.6831999999998 0 1 AuxInfo=1/0/N:24,25,20,18,15,13,9,8,14,19,23,22,21,16,12,11,10,17,7,6,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:51ClOONCC3C3CCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s8;s6s8;s7s9;s6;s7;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s4s22;s4;s4;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11970.inp" -scrdir="/scratch/" chk=000027321.chk nprocshared=8 mem=21GB #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 000027321 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 35 16 16 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 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 20 21 21 22 22 22 23 23 24 24 24 25 25 25 17 5 16 21 22 23 24 25 6 7 26 10 12 11 13 9 10 27 28 11 29 30 14 15 17 31 18 32 19 33 20 34 21 35 36 19 20 37 38 39 40 41 23 42 43 44 45 46 47 48 49 50 51 1.7197 1.4292 1.4182 1.4224 1.4207 1.4553 1.4649 1.465 1.5164 1.5142 1.0998 1.4106 1.4144 1.405 1.4051 1.5256 1.5156 1.0988 1.099 1.5041 1.0979 1.0949 1.4144 1.4037 1.3937 1.0896 1.3948 1.0874 1.3931 1.0889 1.3937 1.0873 1.5166 1.0958 1.0945 1.385 1.3906 1.0861 1.0866 1.086 1.0956 1.0963 1.5204 1.0944 1.0969 1.0978 1.0985 1.096 1.0943 1.0971 1.0957 1.0961 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 5 21 23 23 24 2 2 2 6 6 7 5 5 10 5 5 11 9 9 9 10 10 27 8 8 8 11 11 29 6 6 8 7 7 9 6 6 17 7 7 18 10 10 19 11 11 20 2 2 2 21 21 35 1 1 12 13 13 20 14 14 17 15 15 18 3 3 3 16 16 40 3 3 3 23 23 42 4 4 4 22 22 44 4 4 4 46 46 47 4 4 4 49 49 50 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 22 24 25 25 6 7 26 7 26 26 10 12 12 11 13 13 10 27 28 27 28 28 11 29 30 29 30 30 8 14 14 9 15 15 17 31 31 18 32 32 19 33 33 20 34 34 21 35 36 35 36 36 12 19 19 20 37 37 17 38 38 18 39 39 16 40 41 40 41 41 23 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 111.2379 111.4909 110.7251 110.7183 110.1711 108.7292 111.9959 106.3292 116.2747 106.3543 106.5248 125.4148 116.0841 118.4595 121.4171 119.5776 118.9961 119.4162 106.4007 108.9261 107.4205 107.3386 106.6909 111.4829 108.2975 111.5009 109.3801 110.7486 105.1912 126.5831 118.5084 114.866 120.3215 119.6744 119.9835 121.9305 119.3537 118.7157 120.8624 120.4626 118.6744 121.9582 119.7991 118.2427 120.6426 120.4162 118.9397 109.0486 110.1554 111.0813 109.5876 107.451 109.4656 120.1256 120.2801 119.5943 119.9409 119.9848 120.0742 119.5299 119.3545 121.1155 119.8832 120.0347 120.0817 109.0431 109.9581 108.9301 109.9155 109.6404 109.336 108.7449 107.1503 109.5328 111.8922 110.4032 109.043 110.6741 110.2524 111.9385 108.2945 109.6202 105.8932 112.4891 111.9129 110.3076 109.3996 107.5828 104.7808 110.5308 112.1316 110.6182 108.3779 106.5536 108.4334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 5 5 5 22 22 22 21 21 21 24 24 24 25 25 25 23 23 23 25 25 25 23 23 23 24 24 24 2 2 7 7 26 26 2 2 6 6 26 26 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 10 10 10 27 27 27 28 28 28 9 9 27 27 28 28 8 8 29 29 30 30 6 6 8 8 7 7 9 9 6 6 31 31 7 7 32 32 10 10 33 33 11 11 34 34 2 2 2 35 35 35 36 36 36 1 1 12 12 13 13 37 37 3 3 3 42 42 42 43 43 43 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 5 5 5 16 16 16 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 6 7 26 21 35 36 16 40 41 23 42 43 22 44 45 22 44 45 46 47 48 46 47 48 49 50 51 49 50 51 10 12 10 12 10 12 11 13 11 13 11 13 8 14 8 14 17 31 17 31 9 15 9 15 18 32 18 32 11 29 30 11 29 30 11 29 30 6 14 6 14 6 14 7 15 7 15 7 15 19 33 19 33 20 34 20 34 1 19 1 19 20 37 20 37 17 38 17 38 18 39 18 39 3 40 41 3 40 41 3 40 41 14 38 14 38 15 39 15 39 4 44 45 4 44 45 4 44 45 170.1214 -60.0063 55.9699 179.0409 -60.6585 60.8037 179.0246 -60.3964 59.4019 179.9993 58.8819 -59.2688 59.2728 179.0643 -63.3362 -178.2282 -58.4367 59.1628 51.1383 -72.505 171.2586 -71.679 164.6777 48.4413 58.7909 -62.2569 176.563 -178.3878 60.5644 -60.6157 82.5601 -95.0479 -44.9162 137.4758 -163.3048 19.0872 -62.9662 115.9194 62.8809 -118.2335 -178.8238 0.0618 3.2713 -179.2309 -179.1724 -1.6746 179.0022 -0.8456 1.2195 -178.6283 -2.98 178.6716 178.1281 -0.2204 -178.7748 0.9333 0.1379 179.846 66.7697 -172.8499 -57.5791 -171.614 -51.2337 64.0372 -56.942 63.4383 178.7092 -15.9682 166.4553 -137.0757 45.3478 108.5116 -69.0649 -67.9887 110.3546 172.2692 -9.3875 56.782 -124.8746 1.2111 -178.8042 178.9966 -1.0187 0.0934 179.6434 -178.2607 1.2894 179.8759 -0.2052 -0.2754 179.6435 0.0757 179.9243 -179.6375 0.211 -0.1959 179.7317 179.8191 -0.2533 0.1216 179.9028 -179.4351 0.3462 -60.8721 178.5228 58.3095 178.4785 57.8734 -62.3399 59.6206 -60.9844 178.8023 179.6014 -0.3249 -0.3174 179.7563 -0.2055 -179.9867 179.946 0.1649 179.2673 58.3077 -56.7833 -62.5709 176.4695 61.3784 59.0731 -61.8865 -176.9776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 306 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 51 51 51 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= 21321 NPrTT= 106632 LenC2= 17642 LenP2D= 53623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.43D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00267 0.00326 0.00451 0.00592 0.00715 0.00757 0.01113 0.01181 0.01241 0.01278 0.01331 0.01428 0.01541 0.01614 0.01639 0.02015 0.02032 0.02050 0.02064 0.02098 0.02113 0.02123 0.02180 0.02184 0.02195 0.02212 0.02228 0.02249 0.03091 0.03235 0.04905 0.05160 0.05320 0.05458 0.05573 0.05638 0.05755 0.05791 0.05905 0.06010 0.06155 0.06637 0.07047 0.07258 0.07457 0.07548 0.07704 0.08642 0.09169 0.09414 0.09575 0.10376 0.10888 0.11200 0.11422 0.12186 0.12462 0.13073 0.13195 0.13900 0.14896 0.15218 0.15624 0.15754 0.15977 0.15992 0.15996 0.16001 0.16003 0.16016 0.16061 0.16089 0.16245 0.16684 0.17408 0.17567 0.18193 0.18847 0.20799 0.21511 0.21777 0.22000 0.22454 0.22551 0.22810 0.23235 0.23748 0.24335 0.24611 0.24804 0.24931 0.25148 0.25940 0.27145 0.28897 0.29541 0.30217 0.30478 0.31096 0.31378 0.32034 0.33158 0.33707 0.33765 0.33813 0.33850 0.33897 0.33953 0.34021 0.34037 0.34117 0.34141 0.34171 0.34253 0.34262 0.34307 0.34381 0.34481 0.34630 0.34802 0.34907 0.34969 0.35111 0.35146 0.35183 0.35273 0.35280 0.36209 0.36975 0.39091 0.39527 0.40512 0.41101 0.41481 0.41926 0.42032 0.42480 0.43401 0.43581 0.44914 0.45866 0.46025 0.46153 0.47040 0.47371 0.48202 RFO step: Lambda=-1.55777029D-08. 1 2 0.00106497 0.00000085 0.00000053 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 3.45459 2.81532 2.77849 2.76928 2.77472 2.80125 2.79179 2.79072 2.88653 2.88518 2.10382 2.69697 2.68511 2.69146 2.67295 2.92734 2.89751 2.09434 2.09853 2.86788 2.09024 2.08724 2.68756 2.67383 2.64908 2.06863 2.67102 2.07437 2.66209 2.07340 2.67309 2.07300 2.87538 2.10345 2.09491 2.65693 2.66910 2.07033 2.06671 2.07098 2.10494 2.10035 2.90137 2.10335 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1.91347 1.89940 2.08158 2.08470 2.11690 2.08390 2.09803 2.10124 2.05522 2.11606 2.11191 2.08954 2.09560 2.09804 1.88765 1.91927 1.93072 1.91639 1.91412 1.89577 1.86221 1.91686 1.93341 1.94772 1.91432 1.88976 1.95016 1.89612 1.96554 1.87767 1.90238 1.86813 1.97229 1.92833 1.91196 1.88350 1.88573 1.87921 1.91613 1.98197 1.91176 1.88648 1.88374 1.88099 3.01044 -1.05505 1.00854 3.06600 -1.12768 0.97458 3.03912 -1.15148 0.94254 -3.12475 1.04472 -1.04199 1.33925 -2.87512 -0.80882 -2.71318 -0.64438 1.42192 1.12441 -0.98783 -3.05530 -1.11561 3.05533 0.98786 0.98611 -1.12781 3.05165 -3.05224 1.11702 -0.98670 1.35599 -1.76276 -0.83554 2.32889 -2.92647 0.23796 -0.98326 2.14175 1.13979 -2.01839 -3.04926 0.07574 0.04383 -3.12301 -3.12140 -0.00506 3.12765 -0.00677 0.00758 -3.12684 -0.04688 3.12122 3.11137 -0.00371 -3.13070 0.01229 -0.00550 3.13750 1.11737 -3.06175 -1.01684 -3.02354 -0.91948 1.12543 -1.03114 1.07292 3.11783 -0.20594 2.96036 -2.35257 0.81373 1.94982 -1.16706 -1.19447 1.91989 3.00135 -0.16747 0.93659 -2.23223 -0.00060 3.14145 3.11862 -0.02252 0.00781 -3.13397 -3.10682 0.03458 3.13883 -0.00438 -0.00995 3.13003 0.01067 -3.13745 -3.13233 0.00273 0.00378 -3.13996 -3.13827 0.00118 -0.00269 3.14121 3.13910 -0.00019 -1.33003 2.85876 0.77693 2.86726 0.77287 -1.30896 0.77764 -1.31675 2.88460 3.13870 -0.00075 -0.00127 -3.14072 -0.00655 3.13274 3.14159 -0.00231 3.12680 1.04703 -0.97284 -1.06245 3.14097 1.12110 1.03169 -1.04807 -3.06794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.006011 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.749732e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 20 21 21 22 22 22 23 23 24 24 24 25 25 25 17 5 16 21 22 23 24 25 6 7 26 10 12 11 13 9 10 27 28 11 29 30 14 15 17 31 18 32 19 33 20 34 21 35 36 19 20 37 38 39 40 41 23 42 43 44 45 46 47 48 49 50 51 1.8281 1.4898 1.4703 1.4654 1.4683 1.4824 1.4774 1.4768 1.5275 1.5268 1.1133 1.4272 1.4209 1.4243 1.4145 1.5491 1.5333 1.1083 1.1105 1.5176 1.1061 1.1045 1.4222 1.4149 1.4018 1.0947 1.4134 1.0977 1.4087 1.0972 1.4145 1.097 1.5216 1.1131 1.1086 1.406 1.4124 1.0956 1.0937 1.0959 1.1139 1.1115 1.5353 1.113 1.1104 1.1051 1.1185 1.1206 1.1035 1.1048 1.1043 1.1202 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 5 21 23 23 24 2 2 2 6 6 7 5 5 10 5 5 11 9 9 9 10 10 27 8 8 8 11 11 29 6 6 8 7 7 9 6 6 17 7 7 18 10 10 19 11 11 20 2 2 2 21 21 35 1 1 12 13 13 20 14 14 17 15 15 18 3 3 3 16 16 40 3 3 3 23 23 42 4 4 4 22 22 44 4 4 4 46 46 47 4 4 4 49 49 50 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 22 24 25 25 6 7 26 7 26 26 10 12 12 11 13 13 10 27 28 27 28 28 11 29 30 29 30 30 8 14 14 9 15 15 17 31 31 18 32 32 19 33 33 20 34 34 21 35 36 35 36 36 12 19 19 20 37 37 17 38 38 18 39 39 16 40 41 40 41 41 23 42 43 42 43 43 22 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 113.6648 112.302 113.1748 112.6583 111.6297 105.5539 113.0009 107.5428 115.4487 107.6384 107.3053 124.8467 115.6654 119.4753 120.9253 119.313 119.7549 119.3968 107.8501 108.2183 107.3423 107.3675 105.9117 112.0886 107.8281 109.5757 109.4714 109.8933 107.8717 126.7884 117.8365 115.3609 119.785 118.7843 121.4129 120.6579 119.5628 119.7781 121.0312 119.3181 119.6507 122.9844 118.56 118.4556 121.3058 118.9306 119.7636 107.3019 109.8208 111.1019 110.1422 109.639 108.8269 119.2658 119.4445 121.2897 119.3985 120.2081 120.3924 117.7549 121.2419 121.0031 119.722 120.0685 120.2093 108.1561 109.9636 110.6249 109.7987 109.6721 108.6188 106.6972 109.825 110.7767 111.6008 109.6796 108.2761 111.7365 108.638 112.6188 107.5796 109.0019 107.0344 113.0081 110.4864 109.548 107.915 108.0397 107.6711 109.7869 113.5595 109.5371 108.0867 107.9296 107.7715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 5 5 5 22 22 22 21 21 21 24 24 24 25 25 25 23 23 23 25 25 25 23 23 23 24 24 24 2 2 7 7 26 26 2 2 6 6 26 26 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 10 10 10 27 27 27 28 28 28 9 9 27 27 28 28 8 8 29 29 30 30 6 6 8 8 7 7 9 9 6 6 31 31 7 7 32 32 10 10 33 33 11 11 34 34 2 2 2 35 35 35 36 36 36 1 1 12 12 13 13 37 37 3 3 3 42 42 42 43 43 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 5 5 5 16 16 16 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 6 7 26 21 35 36 16 40 41 23 42 43 22 44 45 22 44 45 46 47 48 46 47 48 49 50 51 49 50 51 10 12 10 12 10 12 11 13 11 13 11 13 8 14 8 14 17 31 17 31 9 15 9 15 18 32 18 32 11 29 30 11 29 30 11 29 30 6 14 6 14 6 14 7 15 7 15 7 15 19 33 19 33 20 34 20 34 1 19 1 19 20 37 20 37 17 38 17 38 18 39 18 39 3 40 41 3 40 41 3 40 41 14 38 14 38 15 39 15 39 4 44 45 4 44 45 4 44 172.4731 -60.4624 57.7737 175.6794 -64.6074 55.8424 174.1147 -65.9927 53.9849 -179.0662 59.8228 -59.736 76.7116 -164.7588 -46.3706 -155.4671 -36.9376 81.4507 64.4454 -56.5793 -175.0378 -63.91 175.0654 56.6068 56.4819 -64.6369 174.8291 -174.8882 63.993 -56.541 77.6951 -101.0 -47.8707 133.4342 -167.6715 13.6333 -56.3412 122.7085 65.301 -115.6493 -174.7157 4.3339 2.4959 -178.9382 -178.8551 -0.2892 179.2028 -0.3843 0.4329 -179.1543 -2.6796 178.8331 178.275 -0.2124 -179.3752 0.7052 -0.3142 179.7662 64.0012 -175.4413 -58.2793 -173.2562 -52.6987 64.4633 -59.1007 61.4567 178.6187 -11.7719 169.6314 -134.7638 46.6396 111.7456 -66.8511 -68.438 110.0086 171.9621 -9.5913 53.6615 -127.8919 -0.0347 179.9905 178.6944 -1.2805 0.4468 -179.5636 -178.0149 1.9747 179.8449 -0.2487 -0.5688 179.3376 0.6098 -179.7639 -179.4708 0.1554 0.2176 -179.9076 -179.8075 0.0673 -0.1539 179.9766 179.8566 -0.0129 -76.2145 163.7894 44.5106 164.2779 44.2818 -74.997 44.5521 -75.444 165.2772 179.8316 -0.0436 -0.0746 -179.9498 -0.3741 179.4952 180.0003 -0.1304 179.1102 59.9522 -55.7766 -60.917 179.925 64.1963 59.0708 -60.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.6831999999998 AuxInfo=1/0/N:24,25,20,18,15,13,9,8,14,19,23,22,21,16,12,11,10,17,7,6,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:51ClOONCC3C3CCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s8;s6s8;s7s9;s6;s7;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s4s22;s4;s4;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2350229 0.1022014 0.0856159 -9.95080 -9.93693 -9.93469 -9.92921 -9.91537 -9.91440 -9.90767 -9.90725 -9.90693 -9.90629 -9.90470 -9.90346 -9.90309 -9.90291 -9.90100 -9.90021 -9.89912 -9.89748 -9.89609 -9.88427 -9.18248 -7.00773 -6.99435 -6.99384 -0.96365 -0.94750 -0.84659 -0.82575 -0.79246 -0.77313 -0.72452 -0.72257 -0.69609 -0.68336 -0.68092 -0.65914 -0.64363 -0.63875 -0.60831 -0.58063 -0.57769 -0.55583 -0.54814 -0.54422 -0.51930 -0.51589 -0.50650 -0.46678 -0.45999 -0.45548 -0.44965 -0.43703 -0.42886 -0.42490 -0.41704 -0.41352 -0.41078 -0.40402 -0.39969 -0.39176 -0.38789 -0.38342 -0.37690 -0.36755 -0.36124 -0.35542 -0.35156 -0.34851 -0.34709 -0.34012 -0.33677 -0.32877 -0.32129 -0.31927 -0.31075 -0.30374 -0.30168 -0.29910 -0.29276 -0.28883 -0.27623 -0.26818 -0.26134 -0.25898 -0.23321 -0.22481 -0.21658 -0.20737 -0.20328 -0.19645 -0.16080 -0.04934 -0.03789 -0.03131 -0.02711 0.02988 0.05596 0.07730 0.09015 0.09229 0.09572 0.10067 0.10335 0.10712 0.10964 0.11223 0.11864 0.12189 0.12387 0.13289 0.13686 0.13998 0.14315 0.14565 0.14893 0.15421 0.15801 0.16018 0.16518 0.16584 0.16979 0.17426 0.17875 0.18165 0.18447 0.18815 0.19291 0.19687 0.19854 0.19979 0.20826 0.21117 0.21442 0.21750 0.22251 0.22792 0.23541 0.24205 0.24564 0.25073 0.25397 0.25910 0.26539 0.26933 0.27584 0.28022 0.28470 0.28792 0.29574 0.29889 0.30157 0.31402 0.31771 0.32206 0.32754 0.33462 0.33586 0.34216 0.34588 0.35118 0.35432 0.35984 0.36192 0.36684 0.37001 0.37947 0.37982 0.38058 0.38238 0.38724 0.39031 0.39310 0.39569 0.40035 0.40424 0.40859 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0.00022 0.00031 -0.00912 -0.00407 -0.00038 -0.00545 -0.00010 0.00005 -0.00026 0.00002 -0.00002 -0.00035 -0.00010 0.00006 0.00864 -0.00060 0.00040 0.00014 0.00000 0.00002 -0.00032 -0.00052 0.00000 0.00003 -0.00029 0.00021 0.00108 0.00005 0.00005 0.00042 0.00002 0.00001 0.00005 0.00005 -0.00122 0.00004 0.00316 0.00003 0.00002 0.00002 0.00001 0.00001 0.00005 0.00003 0.00000 0.00000 0.00000 -0.00135 -0.00092 0.00056 -0.00032 -0.00061 0.00004 0.00123 0.00117 -0.00557 -0.00003 -0.00013 -0.00714 0.00293 -0.00273 -0.00381 0.00835 0.01177 -0.00005 0.00174 0.00600 -0.02125 0.00637 -0.00121 -0.00251 -0.00363 -0.00451 0.00385 -0.00468 0.01102 0.02417 -0.00313 -0.02876 0.03888 0.01353 -0.01468 0.02627 0.03814 -0.00768 -0.01254 0.00075 -0.02265 0.00463 0.01092 0.03576 -0.09134 0.00496 0.01503 0.02259 0.07814 0.07459 0.07715 -0.05820 0.03430 -0.04334 0.00390 -0.01959 0.00641 0.01809 0.02273 -0.04203 0.00055 0.00138 0.00130 0.00260 0.00047 -0.00598 0.06914 0.00039 -0.00031 -0.00058 -0.00001 0.00075 0.15819 -0.26565 -0.36554 -0.06248 0.17867 0.01493 -0.03782 0.43150 -0.04836 -0.27933 0.10356 -0.03271 -0.05617 -0.09938 0.13562 -0.01566 -0.00452 -0.22887 -0.54850 -0.10190 0.43916 0.04764 0.30500 -0.79139 0.24938 -0.14985 -0.20872 0.13022 -0.03166 0.43989 -0.04421 0.22692 0.44375 -0.33916 0.28366 -0.85325 -0.48048 -0.06560 -0.54314 0.01789 0.43834 -0.18498 0.12696 -0.03700 0.00949 0.72111 0.50531 -0.20184 0.60404 0.13582 -0.03344 0.33706 -0.46558 -0.78166 -0.40485 0.08090 -0.14353 -0.08533 -0.39074 0.04241 0.15168 -0.18234 0.25129 0.07998 0.65949 0.07327 0.45428 -0.71447 0.29499 0.17344 0.34516 -0.40917 0.82494 0.30072 -0.09143 -0.13942 0.23521 -0.05881 -0.28664 0.33117 -0.19671 0.23861 -0.09180 -0.12709 0.08279 0.01990 0.04646 0.08286 0.01353 -0.12322 -0.09072 1.04508 -0.16851 0.11021 0.36824 -0.00099 -0.23879 0.23949 -0.05500 0.06628 -0.01818 -0.04331 -0.02791 -0.01646 -0.09186 -0.04442 -0.06621 0.05319 -0.00335 0.27076 0.23571 0.15896 -0.28438 0.22610 -0.00584 -0.03641 -0.24871 -0.03009 -0.02638 -0.23383 -0.23721 0.19280 0.00443 0.32844 -0.22040 -0.82454 -0.39188 0.19715 0.04213 -0.01788 0.82683 0.36101 0.67061 -0.17991 -0.41245 -0.25880 0.28990 0.05517 0.16438 -0.01311 -0.18345 -0.09193 -0.45993 -0.19065 0.29112 -0.00251 -1.08586 0.20856 0.51166 0.42257 -0.31102 -0.09761 -0.07058 1.21771 -0.98962 -0.77067 -0.26700 0.72320 -0.31869 0.08229 -0.35258 -0.16841 -0.31499 -0.10130 1.15805 0.12894 -0.24049 0.01994 0.01451 0.10156 0.00441 0.05938 -0.21347 0.05320 0.00592 -0.04788 0.06264 -0.03527 0.19792 -0.07852 -0.00028 -0.00007 -0.00008 -0.00197 -0.00590 0.00010 -0.04586 -0.03743 0.04258 -0.00201 0.02398 0.00305 -0.00127 0.13445 0.03182 0.00291 0.03737 -0.00066 -0.00080 -0.00054 -0.00193 0.00045 0.00378 0.00069 0.00099 0.04017 0.01667 -0.00314 -0.00042 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -2.2837 2.6412 -0.2190 3.4984 -153.1514 -159.1065 -138.2618 1.2970 -4.0240 5.3078 -2.9782 -8.9333 11.9114 1.2970 -4.0240 5.3078 -165.5909 138.2833 -22.6393 6.5646 51.0272 -27.2549 -10.3283 24.5834 -26.7277 24.0045 -10984.4313 -4127.4409 -1751.5441 299.8762 -181.7809 355.1737 108.6051 -173.9386 101.3648 -2789.9516 -2083.4044 -966.2752 165.5890 -78.1945 107.0989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.6831999999998 AuxInfo=1/0/N:24,25,20,18,15,13,9,8,14,19,23,22,21,16,12,11,10,17,7,6,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:51ClOONCC3C3CCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s8;s6s8;s7s9;s6;s7;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s4s22;s4;s4;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2431084 0.0976173 0.0836543 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= 288 288 288 288 288 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 106632 LenC2= 17576 LenP2D= 53292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.97D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 288 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1479.15909522980 -1479.28231280531 -0.123217575514 -1479.53761708532 -0.255304280014 -1479.54971243849 -0.012095353166 -1479.57320600521 -0.023493566718 -1479.57476490896 -0.001558903755 -1479.57482123313 -0.000056324171 -1479.57483867692 -0.000017443790 -1479.57476780470 0.000070872220 -1479.57476737691 0.000000427789 -1479.57476835101 -0.000000974098 -1479.57476850775 -0.000000156737 -1479.57476853958 -0.000000031834 -1479.57476854105 -0.000000001466 -1479.57476854117 -0.000000000118 -1479.57476854119 -0.000000000020 -1479.57476854119 -0.000000000001 -1479.57476854 17 1.474727491893e+03 -8.047174504093e+03 2.803034991562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236367. IVT= 311292 IEndB= 311292 NGot= 2818572288 MDV= 1656375882 LenX= 1656375882 LenY= 1656279341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.98457193e-01 1.03910887e+00 -8.61671727e-02 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 17 8 8 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 1 1 1 1 0.027014412 -0.028662848 0.027626498 -0.012263987 -0.026085612 -0.014236815 0.014866664 0.014157009 -0.024628859 -0.008234492 -0.007565485 0.000122660 0.021301522 0.007197182 -0.001377676 -0.000258587 -0.004703743 0.002627509 0.007920359 0.001125030 0.002720173 -0.003680749 -0.004904301 -0.002040458 -0.004979179 0.004095689 0.000399036 -0.000419295 0.002092476 -0.008397352 -0.007490806 -0.002564768 -0.009373825 -0.003273164 0.005285069 0.006767646 0.001601249 -0.004825525 0.004477933 -0.002489272 0.002300614 0.001058010 -0.001969828 -0.001176440 -0.004370892 -0.023494124 0.005890291 0.006479571 -0.021030229 0.022629232 -0.010090193 0.005449592 0.008081419 0.009967243 0.006047129 -0.007282643 -0.016907506 -0.000998414 0.012215663 -0.006011501 0.013801976 -0.004889593 0.004357714 -0.005889577 -0.002086027 -0.001899476 0.011896526 -0.005695807 0.003116996 -0.010956218 -0.010593877 0.005895569 0.000085238 -0.010585869 -0.001485665 0.007354094 0.002220727 0.008862138 0.000687421 -0.004253027 -0.005500403 0.003252159 0.004538455 -0.004188616 -0.000765074 0.003220696 -0.005305253 -0.001497187 -0.006364739 0.006013458 -0.000670312 0.001051232 0.004343319 0.002375944 -0.003695864 0.005991220 -0.001333275 0.000506154 -0.005176492 -0.003140680 -0.001330685 -0.005855634 0.004096532 0.002589514 0.011508011 0.001047129 0.010256626 -0.001424238 0.002312204 0.004871440 0.004013418 0.004095473 -0.004507241 -0.000950906 -0.000428440 0.006602869 -0.002179725 -0.004441814 0.005782935 0.010838382 0.001063467 -0.009909773 0.007043570 -0.010654035 0.002623515 0.007094876 -0.003839974 -0.010582171 0.002638086 0.002356793 -0.004632048 -0.002592355 -0.000511651 0.014912095 -0.002014230 -0.000253443 0.015056803 -0.000525084 0.003912904 0.000596591 0.004995359 -0.004640431 -0.002358410 -0.003718445 0.005273240 -0.001938049 -0.003058583 -0.002610374 0.013171224 -0.007110103 -0.005597420 -0.001876002 0.001461893 0.028662848 0.008582091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1479.59891432937 -1479.59892816975 -0.000013840380 -1479.59892804274 0.000000127016 -1479.59892827835 -0.000000235616 -1479.59892828640 -0.000000008052 -1479.59892828858 -0.000000002180 -1479.59892828870 -0.000000000115 -1479.59892828874 -0.000000000047 -1479.59892829 8 1.473090177375e+03 -7.988587910863e+03 2.774855447469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236367. IVT= 311292 IEndB= 311292 NGot= 2818572288 MDV= 1656375882 LenX= 1656375882 LenY= 1656279341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696292 -18.760015 -18.757664 -13.988997 -9.960507 -9.959415 -9.943169 -9.941024 -9.935031 -9.922465 -9.921776 -9.916165 -9.914740 -9.913950 -9.911732 -9.910781 -9.910094 -9.909407 -9.909140 -9.906775 -9.906636 -9.905625 -9.902932 -9.902871 -9.888404 -9.175315 -7.001002 -6.987358 -6.987090 -0.934890 -0.921408 -0.833231 -0.806135 -0.783792 -0.761444 -0.719141 -0.717508 -0.691428 -0.681458 -0.678136 -0.655732 -0.642185 -0.634713 -0.604998 -0.577958 -0.572663 -0.553030 -0.545589 -0.539970 -0.515705 -0.514406 -0.504648 -0.457990 -0.454232 -0.448660 -0.442644 -0.431394 -0.424875 -0.418866 -0.412765 -0.409134 -0.405366 -0.398816 -0.392341 -0.387925 -0.384431 -0.377614 -0.373399 -0.362091 -0.360960 -0.352971 -0.347353 -0.345704 -0.342484 -0.339109 -0.331780 -0.330275 -0.321893 -0.321467 -0.309120 -0.302218 -0.300629 -0.298100 -0.294556 -0.290637 -0.272884 -0.266841 -0.262861 -0.261122 -0.234164 -0.224948 -0.216232 -0.209582 -0.205454 -0.197697 -0.159037 -0.055221 -0.043232 -0.034545 -0.033053 -0.009347 0.046940 0.064855 0.079821 0.084937 0.092026 0.094264 0.097674 0.100190 0.104601 0.107450 0.109704 0.112616 0.115554 0.123763 0.126273 0.127238 0.132577 0.135087 0.143034 0.144429 0.151380 0.152993 0.158268 0.159180 0.164776 0.165349 0.173361 0.175252 0.179054 0.183586 0.185067 0.188457 0.192371 0.197547 0.199900 0.205987 0.209431 0.211025 0.211852 0.219484 0.224719 0.230308 0.231191 0.243309 0.243806 0.256111 0.257654 0.258663 0.268702 0.275751 0.283479 0.286661 0.291747 0.297782 0.302524 0.307967 0.311209 0.314146 0.320104 0.325367 0.329357 0.331338 0.336512 0.342811 0.347187 0.349865 0.352754 0.360136 0.360958 0.367805 0.370349 0.372783 0.375945 0.379107 0.380847 0.384726 0.387133 0.389717 0.391533 0.398021 0.411966 0.415673 0.416890 0.425169 0.429771 0.435802 0.445901 0.452430 0.462001 0.472271 0.476798 0.483250 0.486195 0.494244 0.505171 0.507771 0.519931 0.524665 0.536786 0.544446 0.558307 0.570949 0.574353 0.592366 0.595726 0.613394 0.622455 0.624678 0.644283 0.649282 0.653458 0.661279 0.686146 0.699959 0.709736 0.717608 0.734550 0.736343 0.753840 0.766595 0.782533 0.805090 0.809082 0.817814 0.840981 0.845602 0.867692 0.873872 0.882887 0.898636 0.908336 0.914490 0.924195 0.933216 0.938270 0.944967 0.954537 0.964394 0.977372 0.980336 0.992052 0.999564 1.010865 1.021107 1.033129 1.036435 1.049913 1.057269 1.062026 1.070529 1.094588 1.100101 1.113179 1.122667 1.126066 1.127188 1.149169 1.150948 1.165761 1.173032 1.181990 1.207390 1.219117 1.227341 1.231692 1.255033 1.261502 1.278467 1.291193 1.311068 1.330856 1.357093 1.388784 1.409941 1.458774 1.472454 1.488711 1.543305 1.783407 1.841118 5.882790 5.913591 5.918224 8.822908 22.294863 22.385215 22.487404 22.516010 22.529956 22.556494 22.559527 22.583946 22.584178 22.592099 22.602092 22.623896 22.646055 22.673377 22.692326 22.698626 22.704646 22.707552 22.729297 22.793193 22.805518 31.518816 41.541783 41.566999 217.725851 137.016896 29.117220 29.118001 22.050514 15.955989 15.957298 15.958439 15.957937 15.958771 15.953972 15.955075 15.954476 15.957790 15.953344 15.954246 15.953220 15.954238 15.957780 15.957993 15.955835 15.954401 15.955997 15.956902 15.954597 15.955536 21.398094 20.479167 20.497509 20.497456 2.399113 2.508228 1.761231 1.806400 1.587310 2.120777 1.611970 1.578721 1.606467 1.679739 1.739718 1.652517 1.745146 1.418419 1.642160 1.569211 1.615019 1.406581 1.489349 1.544039 1.407120 1.394683 1.607837 1.212742 1.207626 1.356176 1.351988 1.153742 1.233820 1.278549 1.289483 1.244135 1.334785 1.210724 1.167039 1.245235 1.255527 1.521230 1.392314 1.254368 1.306079 1.362215 1.310705 1.215153 1.094035 1.366393 1.227678 1.251186 1.296975 1.246708 1.451939 1.445796 1.285531 1.289901 1.480338 1.447656 1.802793 2.143051 2.157527 2.201435 1.237340 1.224138 1.328669 1.824127 1.790709 2.228321 1.678757 1.525395 1.457859 1.432434 1.520411 2.631409 1.756549 1.788242 1.143317 1.500641 1.386437 1.391172 1.318329 1.451292 1.316917 1.426924 1.368187 1.321871 1.368435 1.313910 1.279582 1.295323 1.233975 1.136314 1.146357 1.371303 1.200075 1.300034 1.198733 1.397721 1.581134 1.273996 1.363120 1.287295 1.418746 1.303327 1.315464 1.203113 1.316610 1.428899 1.533980 1.414012 1.290654 1.311978 1.531731 1.366031 1.431360 1.509652 1.301984 1.258028 1.377431 1.379203 1.448294 1.387595 1.539285 1.313985 1.366050 1.277971 1.279068 1.477306 1.426694 1.909919 1.459512 1.352033 1.604642 1.986478 1.550329 1.506361 1.915981 2.011115 1.686067 1.628542 1.740961 1.574720 1.781171 2.039418 1.891830 2.023732 1.633989 2.380320 1.669656 2.166908 1.890568 1.794792 1.996317 2.257608 1.728258 1.890912 1.953264 2.071906 1.992876 2.030693 1.828365 1.907020 2.223851 2.025734 2.042202 2.162358 2.034667 2.167509 2.029767 2.098604 2.017070 2.048499 2.307160 2.098323 1.995896 1.838901 2.166000 2.005572 2.180956 2.416761 2.801366 3.263011 2.132059 2.257566 2.888849 2.364482 2.453392 2.737205 2.511887 2.396213 2.276505 2.294932 2.455712 2.421360 2.644382 2.447144 2.505265 2.592298 2.739892 2.724531 2.799591 2.787126 2.840571 2.886491 2.993109 2.773825 2.839094 2.903866 2.916326 2.885081 2.775081 2.877321 2.859909 3.007822 2.909782 2.914111 2.708780 2.833949 2.562173 2.992617 2.843682 2.882470 2.721219 2.895307 2.803598 2.757151 2.857084 2.689457 2.728689 2.742210 2.833487 2.845460 2.929277 2.829455 2.651813 2.617709 2.779638 2.820795 3.129341 2.753988 2.748461 3.026682 2.877306 2.943138 2.907418 2.902414 3.262499 3.063923 3.160073 3.517351 3.053607 3.183070 5.148578 5.103951 16.519354 16.516545 16.580103 34.864576 57.410185 57.405979 57.400494 57.402832 57.410151 57.405392 57.398802 57.407092 57.405148 57.395811 57.386068 57.409934 57.385878 57.403369 57.392647 57.391506 57.402555 57.396658 57.384301 57.387939 57.389665 80.072549 105.846786 105.843912 561.931086 1.473090177375D+03 PT24964.600S 2017-04-30T05:45:46.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22406 0.97427 1.00990 1.08658 0.92095 1.79645 1.79576 1.79695 0.22774 0.22771 0.22735 0.84448 0.83662 0.85470 0.82492 0.80468 0.81673 1.13230 0.85938 0.93977 0.91886 1.01845 1.20082 1.22959 0.18940 0.37682 0.34966 1.13227 0.85946 0.93673 0.90363 1.05643 1.30596 1.09337 0.22609 0.43381 0.30174 1.15938 0.83092 0.83606 0.71765 0.90330 1.19308 0.92774 0.05527 0.36241 0.06735 1.17431 0.81374 0.73032 0.73749 0.76917 0.88763 0.94803 0.02171 0.12720 0.19365 1.17434 0.81373 0.75293 0.41440 0.84406 0.84423 0.91424 0.07045 0.01165 -0.21598 1.17432 0.81377 0.75179 0.39348 0.81144 0.90621 0.89946 0.14993 -0.10058 -0.14887 1.17422 0.81412 0.72487 0.63722 0.89426 0.90822 0.89408 0.12651 0.18151 0.19867 1.17416 0.81409 0.71673 0.72053 0.89935 0.90323 0.91256 0.15941 0.17496 0.16357 1.17438 0.81378 0.75597 0.42587 0.82909 0.84493 0.91329 0.07779 0.04364 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0.81414 0.72285 0.65706 0.88263 0.90243 0.88549 0.12849 0.17451 0.19979 1.17420 0.81409 0.71501 0.73287 0.88881 0.88621 0.91853 0.15320 0.16143 0.17446 1.17442 0.81382 0.75531 0.44371 0.83424 0.83509 0.89888 0.07268 0.04334 -0.16483 1.17441 0.81381 0.75684 0.40494 0.79386 0.91871 0.86472 0.06225 -0.10822 -0.07203 1.17436 0.81395 0.75244 0.53837 0.84679 0.83954 0.93795 0.13934 0.12092 0.23580 1.17439 0.81401 0.75244 0.55163 0.80684 0.91686 0.88885 0.23097 0.07783 0.22995 1.17438 0.81401 0.75191 0.54926 0.84289 0.84383 0.92909 0.12302 0.11135 0.19881 1.17439 0.81402 0.75189 0.55991 0.81174 0.91372 0.88800 0.24780 0.05655 0.22435 1.17439 0.81412 0.74519 0.62296 0.83773 0.90251 0.85577 0.04828 0.13965 0.11231 1.17449 0.81394 0.74667 0.66598 0.80282 0.84097 0.89285 0.10164 0.10561 -0.02718 1.17440 0.81415 0.75339 0.53327 0.80745 0.92370 0.87663 0.19652 0.09094 0.07331 1.17438 0.81406 0.75195 0.53952 0.85928 0.86323 0.89633 0.16404 0.19773 0.00263 1.17442 0.81414 0.75540 0.53372 0.79730 0.93238 0.87245 0.16521 0.12667 0.06392 1.17440 0.81415 0.74608 0.60781 0.86156 0.94336 0.78550 0.06893 0.16326 0.08461 1.17443 0.81414 0.74850 0.59535 0.76404 0.89033 0.92397 0.07061 0.15982 0.10400 1.17434 0.81417 0.73342 0.62915 0.82716 0.90064 0.90253 0.07653 0.19055 0.11544 1.17430 0.81434 0.73432 0.68737 0.85591 0.91499 0.90236 0.14635 0.20656 0.17747 1.17431 0.81435 0.73501 0.68105 0.93983 0.93250 0.79796 0.23099 0.21341 0.09360 0.51787 0.28230 0.51249 0.26199 0.51060 0.25628 0.51502 0.28415 0.50339 0.20648 0.51330 0.23323 0.51640 0.25202 0.51582 0.24677 0.51655 0.24706 0.51303 0.30830 0.50941 0.26512 0.51602 0.25639 0.51208 0.23274 0.51605 0.25802 0.51284 0.30799 0.51033 0.28442 0.51690 0.30065 0.51316 0.27711 0.51422 0.26533 0.51006 0.29439 0.50817 0.30312 0.51539 0.26399 0.51317 0.26320 0.51388 0.25816 0.50915 0.30322 0.51316 0.26609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O 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 H H H H -0.071820 -0.266756 -0.276609 -0.094880 -0.398564 0.371482 0.353774 -0.541659 -0.618817 0.293324 0.390716 -0.399471 -0.443763 -0.338554 -0.442383 -0.252913 -0.117791 -0.243772 -0.263145 -0.235618 -0.249673 -0.245209 -0.363927 -0.613977 -0.613017 0.199831 0.225515 0.233119 0.200832 0.290132 0.253476 0.231583 0.237405 0.236383 0.178662 0.225472 0.227591 0.255187 0.225925 0.179176 0.205245 0.182447 0.209726 0.220450 0.195547 0.188710 0.220621 0.223638 0.227958 0.187634 0.220757 0.00000 -1.13722287e+00 8.67627188e-01 -1.78160632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8905 2.2053 -0.4528 3.6638 -157.5479 -158.5717 -138.8544 5.8927 -2.6390 6.0016 -5.8899 -6.9137 12.8036 5.8927 -2.6390 6.0016 -209.1472 124.4360 -19.5002 -8.5819 51.9675 -27.7392 -19.6363 17.6935 -32.3129 32.7521 -11682.5184 -3954.3816 -1780.4135 537.8726 -274.3913 487.8829 91.4557 -271.9379 89.3324 -2832.1064 -2178.9223 -957.6537 174.0578 -118.4245 132.2261 0 -1479.5989283 6.82E-9 9.404E-6 -4.378998,-5.1401332,9.5191312,4.3811133,-1.9620498,4.4620131 C01 [X(C21H26Cl1N1O2)] -1.1372229 0.8676272 -0.1781606 @ -0.000008182 -0.000001575 -0.000011129 -0.000016642 -0.000019316 0.000000928 0.000010578 0.000003882 -0.000008333 0.000015937 -0.000008393 0.000018594 0.000017756 0.000014213 -0.000004891 0.000006586 0.000006546 0.000004941 0.000001818 -0.000010601 0.000008945 0.000007002 0.000012957 -0.000001884 -0.000012574 -0.000011254 -0.000001409 -0.000012773 -0.000015811 -0.000006054 0.000001112 0.000006910 0.000001406 0.000000657 -0.000007388 -0.000005373 0.000006236 -0.000005010 0.000005397 -0.000004394 0.000004066 -0.000006339 0.000006768 0.000003313 0.000007248 0.000005012 -0.000013388 0.000014957 0.000003725 -0.000012370 -0.000007964 -0.000000793 -0.000004798 0.000001944 0.000000058 -0.000000522 0.000008672 0.000007336 -0.000005480 0.000010665 0.000000858 0.000006524 0.000016872 -0.000017677 -0.000000564 -0.000000560 0.000016272 0.000008142 -0.000013480 -0.000042802 0.000019976 0.000022227 -0.000010441 0.000003949 -0.000045529 -0.000006506 -0.000005892 -0.000003118 0.000003321 0.000007485 -0.000001572 0.000001624 0.000004410 0.000003725 0.000002182 0.000003861 0.000008252 0.000002949 0.000005819 -0.000003219 -0.000000898 -0.000007644 -0.000005227 -0.000000837 -0.000005046 0.000003030 -0.000001507 0.000001628 -0.000002611 0.000002909 0.000003407 0.000008959 -0.000000227 -0.000003792 -0.000005478 -0.000001906 -0.000010855 0.000000659 0.000003649 -0.000005644 0.000007805 -0.000005011 0.000001503 -0.000006265 0.000003857 -0.000000650 0.000013228 0.000002532 -0.000007950 -0.000005827 -0.000000908 0.000005855 -0.000008185 -0.000003345 -0.000004660 -0.000016320 -0.000001250 0.000001980 -0.000002428 -0.000005466 0.000006402 0.000003078 -0.000003331 -0.000002831 0.000009083 0.000011861 0.000003893 0.000000886 -0.000000768 -0.000000257 -0.000007987 0.000009006 0.000006350 -0.000002898 -0.000004341 0.000009330 -0.000000824 0.000005125 0.000004335 0.000003553 0.000005851 0.000014953 -0.000000151 333.6831999999998 AuxInfo=1/0/N:24,25,20,18,15,13,9,8,14,19,23,22,21,16,12,11,10,17,7,6,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:51ClOONCC3C3CCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s8;s6s8;s7s9;s6;s7;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s4s22;s4;s4;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000027321 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H26ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.6831999999998 0 1 AuxInfo=1/0/N:24,25,20,18,15,13,9,8,14,19,23,22,21,16,12,11,10,17,7,6,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:51ClOONCC3C3CCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s8;s6s8;s7s9;s6;s7;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s4s22;s4;s4;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19710.inp" -scrdir="/scratch/" chk=000027321-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000027321 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 35 16 16 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 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000230 0.000054 0.095449 0.024213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.888461e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2261.0433954174 310 716 310 96 96 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 51 51 51 1.00e+00 60 F C21H26ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.6831999999998 AuxInfo=1/0/N:24,25,20,18,15,13,9,8,14,19,23,22,21,16,12,11,10,17,7,6,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:51ClOONCC3C3CCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;;s8;s6s8;s7s9;s6;s7;s10;s11;s2;s1s12;s13;s14s17;s15s18;s3s16;s3;s4s22;s4;s4;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2431084 0.0976173 0.0836543 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= 21321 NPrTT= 106632 LenC2= 17576 LenP2D= 53292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.97D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 288 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1479.22222212158 -1479.32841605429 -0.106193932711 -1479.56052120849 -0.232105154199 -1479.57381949299 -0.013298284495 -1479.59714139055 -0.023321897568 -1479.59869008490 -0.001548694348 -1479.59877733780 -0.000087252894 -1479.59879801090 -0.000020673107 -1479.59881030763 -0.000012296731 -1479.59881516171 -0.000004854072 -1479.59881254693 0.000002614779 -1479.59881667506 -0.000004128136 -1479.59881673049 -0.000000055421 -1479.59881673234 -0.000000001857 -1479.59881673254 -0.000000000199 -1479.59881673253 0.000000000011 -1479.59881673259 -0.000000000060 -1479.59881673 17 1.473090841819e+03 -7.988589498881e+03 2.774856444912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 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= 710000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 3.47D+02 6.91D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 7.75D+01 1.46D+00. 153 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 4.41D-01 8.54D-02. 153 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 3.67D-04 2.25D-03. 87 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 4.67D-08 1.94D-05. 8 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 5.09D-12 2.58D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 3.12D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 710 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.197 35.082 251.295 27.208 -5.016 230.444 396.773 66.037 429.929 77.371 -9.483 442.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8615.300S 2017-04-30T06:21:54.000+02:00 -100.69628 -18.76001 -18.75764 -13.98899 -9.96050 -9.95940 -9.94317 -9.94104 -9.93502 -9.92244 -9.92176 -9.91615 -9.91473 -9.91393 -9.91172 -9.91077 -9.91008 -9.90941 -9.90914 -9.90677 -9.90663 -9.90562 -9.90292 -9.90286 -9.88840 -9.17531 -7.00100 -6.98735 -6.98708 -0.93489 -0.92140 -0.83322 -0.80613 -0.78379 -0.76144 -0.71914 -0.71750 -0.69142 -0.68145 -0.67813 -0.65573 -0.64218 -0.63471 -0.60499 -0.57796 -0.57266 -0.55302 -0.54559 -0.53997 -0.51570 -0.51440 -0.50464 -0.45799 -0.45423 -0.44865 -0.44264 -0.43139 -0.42487 -0.41886 -0.41276 -0.40913 -0.40536 -0.39881 -0.39234 -0.38792 -0.38443 -0.37761 -0.37339 -0.36209 -0.36096 -0.35297 -0.34735 -0.34570 -0.34248 -0.33910 -0.33177 -0.33027 -0.32189 -0.32146 -0.30911 -0.30221 -0.30062 -0.29810 -0.29455 -0.29064 -0.27288 -0.26684 -0.26286 -0.26112 -0.23415 -0.22494 -0.21623 -0.20958 -0.20545 -0.19769 -0.15903 -0.05521 -0.04323 -0.03454 -0.03305 -0.00934 0.04697 0.06486 0.07983 0.08494 0.09203 0.09427 0.09768 0.10020 0.10461 0.10746 0.10970 0.11262 0.11557 0.12377 0.12628 0.12725 0.13258 0.13510 0.14304 0.14443 0.15139 0.15301 0.15828 0.15920 0.16479 0.16535 0.17337 0.17525 0.17906 0.18359 0.18507 0.18847 0.19238 0.19756 0.19991 0.20601 0.20945 0.21104 0.21186 0.21951 0.22472 0.23031 0.23121 0.24334 0.24393 0.25613 0.25767 0.25869 0.26872 0.27579 0.28351 0.28672 0.29178 0.29782 0.30255 0.30799 0.31123 0.31418 0.32014 0.32537 0.32936 0.33136 0.33654 0.34284 0.34721 0.34990 0.35276 0.36016 0.36097 0.36781 0.37036 0.37278 0.37594 0.37911 0.38088 0.38473 0.38714 0.38974 0.39156 0.39803 0.41200 0.41565 0.41692 0.42514 0.42975 0.43581 0.44592 0.45243 0.46200 0.47229 0.47681 0.48328 0.48622 0.49426 0.50519 0.50781 0.51997 0.52468 0.53683 0.54448 0.55832 0.57102 0.57440 0.59236 0.59576 0.61342 0.62247 0.62468 0.64429 0.64929 0.65348 0.66134 0.68617 0.69997 0.70976 0.71760 0.73459 0.73632 0.75382 0.76662 0.78255 0.80510 0.80911 0.81784 0.84099 0.84561 0.86771 0.87388 0.88290 0.89864 0.90834 0.91452 0.92420 0.93323 0.93828 0.94498 0.95455 0.96441 0.97740 0.98033 0.99206 0.99957 1.01088 1.02111 1.03316 1.03642 1.04991 1.05729 1.06202 1.07056 1.09460 1.10010 1.11318 1.12268 1.12608 1.12719 1.14919 1.15095 1.16579 1.17303 1.18202 1.20739 1.21913 1.22737 1.23173 1.25504 1.26151 1.27848 1.29121 1.31108 1.33091 1.35708 1.38878 1.40998 1.45880 1.47247 1.48871 1.54334 1.78343 1.84113 5.88275 5.91357 5.91821 8.82289 22.29487 22.38523 22.48741 22.51601 22.52996 22.55650 22.55953 22.58396 22.58419 22.59210 22.60209 22.62391 22.64606 22.67339 22.69234 22.69864 22.70466 22.70757 22.72931 22.79321 22.80553 31.51882 41.54180 41.56700 217.72585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O 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 H H H H -0.071758 -0.266848 -0.276709 -0.094976 -0.398455 0.371689 0.353891 -0.541639 -0.618883 0.293301 0.390661 -0.399575 -0.443809 -0.338453 -0.442420 -0.253042 -0.118014 -0.243724 -0.263041 -0.235642 -0.249594 -0.244965 -0.363839 -0.613881 -0.612971 0.199775 0.225509 0.233130 0.200851 0.290089 0.253459 0.231645 0.237416 0.236385 0.178683 0.225494 0.227574 0.255152 0.225938 0.179201 0.205209 0.182385 0.209654 0.220414 0.195508 0.188700 0.220599 0.223622 0.227949 0.187613 0.220740 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N C C C C C C C C C C C C C C C C C C C C C -0.071758 -0.266848 -0.276709 -0.094976 -0.198680 0.371689 0.353891 -0.083000 -0.127943 0.293301 0.390661 -0.146116 -0.212164 -0.101037 -0.206035 0.151135 -0.118014 -0.016150 -0.007888 -0.009704 0.134816 0.147074 0.052083 0.019040 0.023333 0.00000 1.22720652e+00 7.51717660e-01 8.24513897e-02 2.61197238e+02 3.50819146e+01 2.51295253e+02 2.72077198e+01 -5.01608651e+00 2.30444291e+02 -18.0296 -7.6287 -6.9348 -3.3817 0.0019 0.0021 0.0024 8.9565 13.9091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.1617 8.0817 13.8302 26.3182 49.4251 58.5530 70.3050 77.1411 92.5507 111.5414 120.7558 132.3441 138.6771 171.3460 196.8378 213.1389 223.6261 227.8430 244.6845 258.2108 277.1374 296.5296 313.5564 316.7043 338.2641 347.7844 353.9261 382.2557 382.9098 434.0508 446.5709 456.7186 458.8663 489.2253 526.6549 548.6291 576.7688 594.3275 607.6061 634.0412 672.4018 707.8253 716.9212 744.3660 763.5383 774.1326 798.4490 814.5645 816.7483 837.9859 843.5612 857.5931 872.7266 885.0928 894.6197 924.6302 946.0134 952.9682 959.3504 976.4488 988.3903 1000.3848 1025.3668 1034.0309 1034.7017 1041.2394 1043.7257 1065.5547 1067.5826 1088.6100 1091.0944 1093.9204 1106.2565 1112.5212 1122.5210 1139.9195 1166.3302 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