Gaussian 09 GINC-KIMIK2068 CBGUSER 000211539 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 373.7072999999997 0 1 AuxInfo=1/0/N:28,25,26,24,21,22,20,27,7,10,8,9,11,12,19,16,18,17,23,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s1s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24935.inp" -scrdir="/scratch/" chk=000211539.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 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 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 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 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 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 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 23 11 12 13 7 8 9 6 10 13 15 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 16 17 16 18 41 19 20 21 22 23 42 24 43 25 44 26 45 27 27 46 28 47 28 48 49 50 1.7282 1.4421 1.4425 1.2167 1.496 1.4996 1.4991 1.3421 1.4991 1.4447 1.3321 1.5445 1.11 1.1144 1.5372 1.1115 1.1108 1.5374 1.1118 1.1111 1.1158 1.1133 1.1043 1.1038 1.1039 1.1044 1.4752 1.363 1.4751 1.4469 1.481 1.0933 1.4063 1.4058 1.4043 1.4031 1.3947 1.089 1.3973 1.0935 1.3967 1.0885 1.3978 1.09 1.3962 1.3984 1.0906 1.3993 1.0892 1.3982 1.0893 1.0893 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 5 4 4 4 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 2 2 2 8 8 37 2 2 2 9 9 39 3 3 5 13 13 16 6 6 16 14 14 15 14 14 19 15 15 21 17 17 23 17 17 24 18 18 25 18 18 26 1 1 19 20 20 27 21 21 28 22 22 28 23 23 24 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 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 28 28 28 12 8 9 9 10 13 13 15 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 5 14 14 16 17 17 16 18 18 15 41 41 19 20 20 21 22 22 23 42 42 24 43 43 25 44 44 26 45 45 19 27 27 27 46 46 28 47 47 28 48 48 24 49 49 26 50 50 112.3014 111.3188 111.566 110.1515 115.1558 125.1202 119.7105 118.9572 105.7854 113.6557 111.5912 110.6486 108.9837 106.1664 108.4243 112.9499 108.4661 109.6895 109.9725 107.312 108.4284 108.333 112.9964 109.7723 109.796 107.4762 110.1373 108.1187 109.9191 110.0484 111.049 107.487 110.5002 108.9993 102.4395 111.7823 112.2504 110.4497 110.6388 102.4186 108.9726 112.216 111.7345 110.4457 117.8273 128.0086 114.1617 119.9028 117.8985 122.1987 122.0185 117.7688 120.2127 119.8247 121.8446 118.3275 119.6429 120.6848 119.6714 119.6247 120.2607 120.1141 118.6614 120.997 120.3363 120.3496 119.7455 119.8916 119.7238 120.2634 120.0096 119.7424 119.9757 120.2809 118.6831 118.8771 122.4398 120.561 119.736 119.7026 120.2235 119.8308 119.9455 120.2091 119.7776 120.0133 118.31 120.7773 120.9119 119.985 119.9797 120.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 5 5 13 13 17 17 13 13 16 16 6 6 18 18 6 6 16 16 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 17 17 42 42 17 17 43 43 18 18 44 44 18 18 45 45 1 1 19 19 20 20 46 46 21 21 47 47 22 22 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 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 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 6 6 10 10 10 10 10 10 13 13 13 13 15 15 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 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 8 37 38 9 39 40 10 29 30 10 29 30 11 31 32 11 31 32 12 33 34 12 33 34 15 15 7 35 36 7 35 36 3 14 3 14 16 18 5 35 36 5 35 36 5 35 36 2 37 38 2 37 38 2 37 38 2 39 40 2 39 40 2 39 40 16 17 16 17 15 41 15 41 19 20 19 20 14 41 14 41 21 22 21 22 23 42 23 42 24 43 24 43 25 44 25 44 26 45 26 45 1 27 1 27 27 46 27 46 28 47 28 47 28 48 28 48 24 49 24 49 23 49 23 49 26 50 26 50 25 50 25 50 58.703 -64.5086 178.4683 -58.5993 -178.378 64.6252 100.9621 -20.6326 -140.6502 -135.5408 102.8645 -17.1531 -176.6016 61.6148 -57.2078 59.0991 -62.6844 178.493 176.9204 57.8395 -61.1276 -58.9231 -178.0039 63.029 -179.6671 -1.0175 105.5146 -134.2092 -17.1535 -73.2136 47.0625 164.1183 179.6466 0.1706 -1.7607 178.7632 0.7824 -179.2269 -174.7111 66.1837 -52.7098 -51.1983 -170.3036 70.8029 65.1798 -53.9255 -172.819 -57.948 63.633 -171.6162 65.8125 -172.6065 -47.8557 -176.3912 -54.8102 69.9406 57.6714 171.3784 -63.9395 175.8415 -70.4516 54.2305 -66.2178 47.4892 172.1713 -178.4846 1.5019 0.9273 -179.0862 -1.1633 178.1784 178.8508 -1.8075 140.6313 -39.7292 -39.3826 140.257 0.3072 -179.0575 -179.6833 0.952 -128.7419 51.5076 51.249 -128.5015 178.7924 -2.0433 -0.8508 178.3135 -178.7401 2.5887 0.8994 -177.7719 -179.2891 1.3594 0.4617 -178.8898 179.2655 -1.0853 -0.4837 179.1655 -179.8253 0.2038 1.0046 -178.9663 -0.2844 179.969 178.385 -1.3617 -0.1025 -179.9435 179.2507 -0.5903 0.1466 -179.9431 -179.5016 0.4088 -179.5681 0.091 0.4027 -179.9382 -0.3604 179.981 179.3864 -0.2722 -0.2339 179.9216 179.6069 -0.2376 0.2117 -179.9438 -179.6984 0.146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118994 LenC2= 18254 LenP2D= 54937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.72D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00208 0.00365 0.00461 0.00574 0.00748 0.00867 0.01110 0.01161 0.01367 0.01579 0.01646 0.01686 0.01757 0.01872 0.01936 0.02000 0.02042 0.02059 0.02069 0.02085 0.02091 0.02099 0.02105 0.02110 0.02110 0.02117 0.02119 0.02122 0.02127 0.02133 0.02142 0.02151 0.02429 0.03111 0.04142 0.04265 0.04342 0.04432 0.04979 0.05041 0.05270 0.05462 0.05517 0.05839 0.06210 0.06270 0.08500 0.08687 0.08852 0.08938 0.09049 0.09330 0.10814 0.11608 0.11766 0.12539 0.12822 0.13283 0.15123 0.15469 0.15715 0.15845 0.15992 0.15999 0.16000 0.16001 0.16011 0.16013 0.16063 0.16348 0.18516 0.20251 0.21375 0.21734 0.21999 0.22026 0.22062 0.22464 0.23272 0.23452 0.23589 0.24340 0.24959 0.24993 0.25009 0.25049 0.25234 0.25480 0.25729 0.27546 0.27791 0.28676 0.29087 0.31505 0.31672 0.31998 0.32144 0.32307 0.32383 0.32434 0.32464 0.32511 0.32542 0.32705 0.33102 0.33211 0.33256 0.33263 0.33472 0.33605 0.34397 0.34463 0.34740 0.34823 0.34876 0.34901 0.34906 0.34932 0.34960 0.35029 0.35106 0.35425 0.37387 0.38108 0.38221 0.39103 0.41181 0.41610 0.41637 0.41699 0.44586 0.45067 0.45464 0.45735 0.45820 0.46066 0.46230 0.47704 0.50021 0.50601 0.54584 0.57989 0.90875 RFO step: Lambda=-2.63590285D-08. 1 2 3 0.00180780 0.00000161 0.00000000 0.00000092 0.00000006 0.00000006 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.45356 2.78178 2.78430 2.40723 2.79007 2.80649 2.80748 2.58802 2.80165 2.70815 2.55761 2.93017 2.11181 2.08636 2.90605 2.11507 2.09017 2.90612 2.08982 2.11413 2.07983 2.07974 2.10038 2.08360 2.08333 2.10020 2.79132 2.63506 2.80835 2.71430 2.81359 2.06633 2.69497 2.69155 2.68604 2.68811 2.65061 2.06724 2.66565 2.06229 2.66752 2.07007 2.66214 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1.84127 1.91087 1.94073 1.91556 1.93999 1.84156 1.91403 1.94130 1.91000 1.91599 2.07554 2.21602 1.99162 2.06176 2.09886 2.12256 2.11076 2.02795 2.14438 2.13354 2.08066 2.06782 2.08735 2.12771 2.06798 2.11953 2.09496 2.06868 2.08912 2.10981 2.08352 2.10247 2.08102 2.09959 2.10657 2.10443 2.07194 2.10673 2.06996 2.10649 2.07109 2.07609 2.13595 2.11436 2.08803 2.08077 2.09963 2.08792 2.09562 2.10037 2.08904 2.09377 2.05630 2.10767 2.11916 2.08437 2.09866 2.10015 1.01330 -1.10239 3.11845 -1.01923 -3.12559 1.09509 1.46586 -0.66228 -2.74733 -2.59000 1.56505 -0.52001 -3.02902 1.14259 -0.93339 0.99712 -1.11446 3.09274 3.03182 0.94210 -1.14194 -0.99936 -3.08907 1.11007 -3.11908 -0.02439 1.70740 -2.48333 -0.41048 -1.39189 0.70056 2.77341 -3.11605 0.02362 -0.02269 3.11698 0.00029 -3.12687 -3.04204 1.14975 -0.97142 -0.88053 -2.97192 1.19009 1.16058 -0.93082 -3.05199 -1.00730 1.11083 -3.05268 1.12457 -3.04048 -0.92081 -3.10730 -0.98917 1.13050 1.01519 3.06169 -1.10150 3.09959 -1.13709 0.98290 -1.12349 0.92301 3.04301 3.14019 -0.00519 0.00071 3.13851 -0.02229 3.06671 3.12315 -0.07104 2.67794 -0.48236 -0.46758 2.65530 0.02279 -3.06658 -3.13423 0.05959 -2.83651 0.29847 0.31983 -2.82838 3.10674 -0.07632 -0.01678 3.08335 -3.10062 0.05741 0.02246 -3.10270 3.14157 0.02415 0.00649 -3.11093 -3.14016 0.00303 -0.00499 3.13820 3.13123 0.00146 0.03048 -3.09929 -0.01295 3.13481 3.11204 -0.02339 -0.00241 -3.13732 3.11545 -0.01945 -0.00060 -3.13646 3.13935 0.00349 -3.12139 0.00933 0.00834 3.13906 -0.00257 -3.13320 3.13289 0.00225 -0.00327 3.13959 3.13160 -0.00872 0.00478 -3.13809 3.14062 -0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.009214 0.001808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.347912e-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 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 23 11 12 13 7 8 9 6 10 13 15 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 16 17 16 18 41 19 20 21 22 23 42 24 43 25 44 26 45 27 27 46 28 47 28 48 49 50 1.8275 1.4721 1.4734 1.2739 1.4764 1.4851 1.4857 1.3695 1.4826 1.4331 1.3534 1.5506 1.1175 1.1041 1.5378 1.1192 1.1061 1.5379 1.1059 1.1188 1.1006 1.1006 1.1115 1.1026 1.1025 1.1114 1.4771 1.3944 1.4861 1.4363 1.4889 1.0935 1.4261 1.4243 1.4214 1.4225 1.4026 1.0939 1.4106 1.0913 1.4116 1.0954 1.4087 1.0939 1.4084 1.4135 1.095 1.4132 1.0955 1.4156 1.0956 1.0936 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 5 4 4 4 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 2 2 2 8 8 37 2 2 2 9 9 39 3 3 5 13 13 16 6 6 16 14 14 15 14 14 19 15 15 21 17 17 23 17 17 24 18 18 25 18 18 26 1 1 19 20 20 27 21 21 28 22 22 28 23 23 24 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 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 28 28 28 12 8 9 9 10 13 13 15 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 5 14 14 16 17 17 16 18 18 15 41 41 19 20 20 21 22 22 23 42 42 24 43 43 25 44 44 26 45 45 19 27 27 27 46 46 28 47 47 28 48 48 24 49 49 26 50 50 109.5935 113.3563 113.8959 110.5862 114.7465 127.209 117.9923 117.3414 110.3409 112.3392 109.0837 109.0643 108.0943 107.7969 109.9713 111.1119 109.6205 109.1684 109.2025 107.7173 109.6601 108.9311 111.7175 109.426 108.9222 108.1469 111.5248 108.6606 106.4965 108.7726 111.0864 110.2635 111.1179 109.7237 105.4996 109.4839 111.1951 109.7521 111.1546 105.5168 109.6656 111.2272 109.4328 109.7771 118.918 126.9702 114.1118 118.1254 120.2589 121.6153 120.9418 116.1924 122.8601 122.2448 119.2188 118.469 119.5982 121.9108 118.4825 121.4379 120.0322 118.5288 119.7027 120.8848 119.3704 120.4625 119.2351 120.2957 120.6963 120.572 118.7173 120.7059 118.5993 120.6947 118.6669 118.9523 122.3775 121.1458 119.634 119.2192 120.2992 119.6287 120.071 120.3414 119.6936 119.9642 117.8174 120.7593 121.4203 119.4271 120.2441 120.3288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 5 5 13 13 17 17 13 13 16 16 6 6 18 18 6 6 16 16 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 17 17 42 42 17 17 43 43 18 18 44 44 18 18 45 45 1 1 19 19 20 20 46 46 21 21 47 47 22 22 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 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 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 6 6 10 10 10 10 10 10 13 13 13 13 15 15 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 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 8 37 38 9 39 40 10 29 30 10 29 30 11 31 32 11 31 32 12 33 34 12 33 34 15 15 7 35 36 7 35 36 3 14 3 14 16 18 5 35 36 5 35 36 5 35 36 2 37 38 2 37 38 2 37 38 2 39 40 2 39 40 2 39 40 16 17 16 17 15 41 15 41 19 20 19 20 14 41 14 41 21 22 21 22 23 42 23 42 24 43 24 43 25 44 25 44 26 45 26 45 1 27 1 27 27 46 27 46 28 47 28 47 28 48 28 48 24 49 24 49 23 49 23 49 26 50 26 50 25 50 25 58.0592 -63.1597 178.677 -58.3973 -179.0845 62.7426 84.0012 -37.9339 -157.3946 -148.3925 89.6723 -29.7883 -173.5573 65.4585 -53.4864 57.1321 -63.8522 177.203 173.7203 53.9905 -65.418 -57.2588 -176.9886 63.6029 -178.7096 -1.4129 97.7741 -142.3362 -23.5684 -79.7878 40.1019 158.8697 -178.5081 1.391 -1.2885 178.6107 0.0054 -179.1456 -174.247 65.9294 -55.6117 -50.3979 -170.2215 68.2374 66.5461 -53.2774 -174.8185 -57.7191 63.6403 -174.9144 64.4255 -174.2151 -52.7698 -178.0431 -56.6837 64.7616 58.1677 175.4281 -63.1086 177.5943 -65.1454 56.3179 -64.3702 52.8902 174.3535 179.8972 -0.3237 0.0077 179.7868 -1.266 175.7022 178.9581 -4.0737 153.4813 -27.593 -26.7475 152.1782 1.3186 -175.6714 -179.5884 3.4217 -162.4033 17.2102 18.4636 -161.9228 178.0013 -4.3742 -0.9611 176.6634 -177.6488 3.2932 1.2885 -177.7695 179.9938 1.3896 0.3746 -178.2295 -179.9149 0.1779 -0.2902 179.8026 179.4049 0.0823 1.7442 -177.5784 -0.7437 179.6096 178.3043 -1.3424 -0.1371 -179.752 178.4926 -1.1223 -0.0323 -179.7018 179.8729 0.2034 -178.8413 0.5343 0.4794 179.855 -0.1467 -179.518 179.5015 0.1302 -0.1908 179.8852 179.4224 -0.5016 0.2751 -179.801 179.9437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 373.7072999999997 AuxInfo=1/0/N:28,25,26,24,21,22,20,27,7,10,8,9,11,12,19,16,18,17,23,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s1s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.033779 0.000000 6.683401 7.049353 0.000000 10.431457 2.853149 4.328348 0.000000 7.530446 6.596858 2.282247 3.765255 0.000000 7.745534 7.225473 3.532701 4.533216 1.342057 0.000000 8.978406 4.264105 3.142317 1.495999 2.495379 3.359683 0.000000 11.300930 2.448575 5.575492 1.499634 4.542481 4.938833 2.473492 0.000000 10.794276 2.451033 4.790721 1.499099 4.859832 5.798022 2.476689 2.458691 0.000000 8.830110 5.224106 2.765131 2.424981 1.499099 2.399757 1.544480 3.317901 3.632819 0.000000 12.752197 1.442150 6.771629 2.463540 5.881339 6.305200 3.811111 1.537199 2.873847 4.517444 0.000000 12.317409 1.442486 6.159816 2.463305 6.124735 6.982806 3.813344 2.871941 1.537361 4.749024 2.395706 0.000000 6.371863 7.378736 1.216738 4.544105 1.444678 2.473665 3.189235 5.561297 5.306503 2.545805 6.885379 6.687747 0.000000 5.179662 8.736110 2.422252 5.906986 2.451126 2.831485 4.482570 6.787685 6.691915 3.847531 8.184556 8.108403 1.475215 0.000000 6.873680 8.488244 4.027369 5.781566 2.303596 1.332060 4.498985 6.181535 6.969430 3.639946 7.589073 8.228428 2.818220 2.431599 0.000000 5.499829 9.206606 3.607297 6.405511 2.749491 2.431354 4.995544 7.039106 7.390872 4.247443 8.475254 8.763200 2.457380 1.362972 1.446862 0.000000 3.995623 9.731731 2.935138 6.955081 3.804298 4.306191 5.546542 7.960531 7.516440 5.069955 9.332957 8.967988 2.527536 1.475064 3.807258 2.485175 0.000000 7.576467 9.348614 5.506698 6.806964 3.648604 2.409578 5.638277 6.942587 8.092915 4.801981 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2.482545 5.594732 1.485131 4.465013 4.795602 2.474688 0.000000 11.276175 2.484209 5.020087 1.485656 4.946167 5.778042 2.482761 2.442211 0.000000 9.019824 5.294340 2.751907 2.485104 1.482571 2.402809 1.550578 3.215634 3.764632 0.000000 13.159895 1.472057 6.763669 2.476001 5.839323 6.223671 3.815411 1.537814 2.873373 4.469550 0.000000 12.766969 1.473389 6.299215 2.471741 6.206094 6.995176 3.817285 2.868654 1.537853 4.869365 2.406759 0.000000 6.589662 7.473905 1.273852 4.573821 1.433090 2.510590 3.233494 5.532537 5.447053 2.499238 6.857099 6.785531 0.000000 5.297377 8.818365 2.463277 5.927662 2.442355 2.876395 4.513340 6.773565 6.784987 3.811336 8.172183 8.178310 1.477103 0.000000 6.882147 8.469882 4.125638 5.783484 2.325941 1.353428 4.475441 6.085836 6.948803 3.649119 7.543222 8.242907 2.858557 2.478850 0.000000 5.520054 9.212984 3.669376 6.389166 2.721003 2.427743 4.973128 6.964663 7.395628 4.202623 8.424267 8.776127 2.463355 1.394415 1.436348 0.000000 4.122425 9.899425 3.003862 7.027691 3.823730 4.362343 5.641079 8.021945 7.699286 5.065103 9.380374 9.106763 2.569569 1.486117 3.846330 2.515066 0.000000 7.529194 9.254296 5.611066 6.776939 3.671866 2.414006 5.580365 6.798215 7.994601 4.812192 8.227997 9.225358 4.346597 3.851510 1.488886 2.569162 5.083642 0.000000 2.786885 11.000775 4.351552 8.160441 4.929532 5.203645 6.723517 9.082095 8.786332 6.260527 10.502105 10.248543 3.822295 2.517129 4.391450 2.975376 1.426118 5.352819 0.000000 4.628012 10.076253 2.902241 7.260492 4.443280 5.268230 6.011351 8.417649 7.809747 5.425531 9.648898 9.127311 3.042303 2.544590 4.992208 3.772548 1.424305 6.314334 2.449449 0.000000 6.992787 10.500953 6.524389 8.022864 4.848823 3.707957 6.758265 8.073465 9.154429 6.097796 9.533403 10.450300 5.257025 4.420085 2.538649 3.034524 5.367675 1.421392 5.256820 6.710864 0.000000 8.946531 8.971755 6.380610 6.759356 4.182205 2.822087 5.790587 6.495422 8.079847 4.983849 7.808903 9.149055 5.178571 4.986887 2.521948 3.831284 6.321974 1.422484 6.720742 7.457205 2.444411 0.000000 1.827544 12.106898 5.278603 9.292755 6.208664 6.577066 7.891510 10.306279 9.804571 7.471939 11.689868 11.253858 4.986873 3.801675 5.781640 4.355190 2.446129 6.705765 1.402643 2.800641 6.502751 8.081777 0.000000 4.103230 11.296890 4.196790 8.536644 5.847547 6.638624 7.315475 9.745769 8.964623 6.809371 10.951900 10.269468 4.439322 3.832834 6.254301 4.937514 2.460813 7.494420 2.819933 1.410603 7.718297 8.704339 2.416567 0.000000 8.007262 11.374183 7.900003 9.066454 6.104347 4.861799 7.890555 8.936105 10.228641 7.250143 10.346232 11.464400 6.628636 5.827428 3.832610 4.437845 6.746457 2.462004 6.541437 8.088974 1.411593 2.821612 7.716386 9.055518 0.000000 9.757366 9.977899 7.779049 7.967958 5.587133 4.222935 7.076896 7.539012 9.276898 6.339792 8.781313 10.290056 6.563979 6.265581 3.819154 5.013926 7.525259 2.460600 7.764159 8.715506 2.820948 1.408745 9.084212 9.906744 2.442735 0.000000 2.795621 12.276122 5.253329 9.494642 6.628833 7.224559 8.184686 10.638549 9.918652 7.743094 11.928415 11.297335 5.272023 4.349413 6.610620 5.197268 2.863901 7.686050 2.463075 2.459784 7.650122 9.002338 1.408405 1.413547 8.911441 10.093437 0.000000 9.346475 11.143352 8.456572 9.049881 6.420025 5.075403 8.036925 8.706756 10.291386 7.360992 10.014764 11.399191 7.195451 6.626873 4.339011 5.266429 7.715416 2.850199 7.694672 9.000864 2.450055 2.450146 8.930941 10.070579 1.413237 1.415592 10.060226 0.000000 9.202175 4.639505 3.840189 2.164024 2.685140 3.090327 1.117524 2.627596 3.026947 2.187493 4.121020 4.381193 3.532371 4.555780 4.137558 4.768959 5.753343 5.068341 6.657311 6.356439 6.166609 5.272185 7.889858 7.653936 7.226173 6.477085 8.361783 7.368604 0.000000 8.809156 4.799226 2.689927 2.112988 2.791495 3.838757 1.104056 3.385345 2.534456 2.164860 4.578013 3.995950 2.999225 4.280468 4.812445 4.998973 5.176812 6.061980 6.262696 5.402762 7.125223 6.487972 7.315943 6.618477 8.350453 7.811043 7.505351 8.659700 1.794996 0.000000 11.708017 2.771727 6.043863 2.157723 4.815249 4.980421 2.805443 1.119247 2.748789 3.796286 2.178962 3.310637 5.875807 6.988113 6.163319 7.074285 8.237312 6.755753 9.169047 8.762847 7.930072 6.468830 10.410393 10.071456 8.725138 7.420183 10.851457 8.505026 2.521378 3.649288 0.000000 11.570574 3.429025 5.550977 2.128890 4.064629 4.187856 2.684193 1.106069 3.401986 2.892501 2.169598 3.858255 5.304434 6.473100 5.498461 6.512005 7.817385 6.096546 8.878768 8.287837 7.427731 5.650272 10.157561 9.663820 8.228931 6.667092 10.543057 7.903540 2.781037 3.746834 1.797103 0.000000 10.766253 3.432249 4.487110 2.120429 4.926268 5.953145 2.687367 3.396002 1.105887 3.862714 3.860102 2.172381 5.138077 6.484328 7.043772 7.280656 7.224009 8.229593 8.339087 7.172582 9.345013 8.475687 9.249064 8.240270 10.513250 9.746087 9.238572 10.701660 3.407126 2.292992 3.761172 4.229782 0.000000 11.243604 2.768846 5.492848 2.165368 5.299990 5.993934 2.823763 2.755636 1.118751 4.306739 3.313821 2.175417 5.800863 7.010448 7.074440 7.534065 7.914822 8.034055 8.869157 8.154406 9.099308 8.151886 9.894060 9.280331 10.127398 9.282922 10.113071 10.218021 2.969540 2.836525 2.588872 3.772108 1.801461 0.000000 9.201808 5.468683 2.461307 2.769883 2.110334 3.238218 2.171176 3.735777 3.884976 1.100600 4.733752 4.845037 2.637576 4.059270 4.372247 4.698948 5.121603 5.621689 6.443438 5.192676 6.888252 5.835342 7.539255 6.529619 8.082713 7.204448 7.612281 8.227046 3.085890 2.435453 4.497286 3.507202 3.764304 4.636958 0.000000 9.773271 5.205768 3.777502 2.723142 2.082275 2.421502 2.200777 2.939464 4.177946 1.100553 4.127723 5.067787 3.360889 4.508325 3.762339 4.619095 5.864805 4.659726 7.009260 6.311934 6.039380 4.517146 8.276475 7.714209 7.047188 5.794280 8.618200 6.951025 2.590184 3.089300 3.583438 2.268127 4.509004 4.717093 1.805977 0.000000 13.342227 2.122892 6.690076 2.753810 5.882817 6.358432 4.089943 2.177256 3.288201 4.436348 1.111472 2.681688 6.864120 8.234706 7.708993 8.552339 9.418672 8.453946 10.627445 9.571423 9.815319 8.017047 11.787965 10.869860 10.661133 9.031532 11.932654 10.315781 4.619552 4.821193 3.098411 2.479949 4.078645 4.002805 4.476925 4.048789 0.000000 13.904873 2.061588 7.690278 3.440248 6.537740 6.726868 4.652202 2.192406 3.854629 5.245773 1.102594 3.334022 7.664510 8.910080 8.018001 9.022012 10.184553 8.528588 11.256369 10.545470 9.815514 7.954111 12.490735 11.874261 10.499997 8.783654 12.806977 10.039092 4.767849 5.497925 2.483461 2.554071 4.892527 4.098846 5.619240 4.742186 1.810912 0.000000 13.268894 2.062854 6.986533 3.437727 7.094928 7.920574 4.658615 3.853155 2.192737 5.824775 3.333788 1.102453 7.558219 8.923497 9.123399 9.582147 9.754759 10.127577 10.853996 9.722714 11.303098 10.108367 11.790836 10.784993 12.330460 11.243158 11.792270 12.310555 5.153852 4.662297 4.100786 4.892532 2.560274 2.480488 5.780490 6.106170 3.666562 4.113158 0.000000 12.938231 2.123244 6.200419 2.743199 6.249940 7.128319 4.085159 3.275849 2.176560 4.842546 2.677613 1.111378 6.784062 8.234448 8.406297 8.901870 9.132389 9.446285 10.363863 9.024550 10.725176 9.354453 11.337740 10.156765 11.771578 10.535882 11.278346 11.693281 4.853288 4.250117 3.993537 4.069794 2.480175 3.095272 4.590694 5.020605 2.470243 3.665556 1.810998 0.000000 4.869584 10.276578 4.592168 7.467699 3.811853 3.396707 6.042043 8.011707 8.450248 5.292915 9.483610 9.849108 3.460498 2.151421 2.180843 1.093454 2.726174 2.781309 2.678689 4.062267 2.721528 4.155624 3.969298 5.004535 4.055687 5.127070 4.990624 5.094374 5.777458 6.034822 8.070879 7.538897 8.319372 8.542206 5.769761 5.669488 9.626339 10.049797 10.637874 9.989770 0.000000 2.890210 11.088211 4.886316 8.285332 5.001826 5.009558 6.814327 9.066578 8.963136 6.402879 10.543576 10.453984 4.135638 2.745797 4.021876 2.707832 2.198210 4.756573 1.093936 3.450738 4.454090 6.169015 2.160836 3.912894 5.677427 7.100140 3.441466 6.899286 6.572980 6.465800 9.045890 8.823094 8.630865 8.946929 6.759625 7.055856 10.752632 11.217175 11.077752 10.656200 2.175719 0.000000 5.718841 9.379428 2.244832 6.610145 4.080560 5.097268 5.483281 7.821452 7.162887 4.832860 8.955830 8.390816 2.719766 2.760950 5.089695 4.083940 2.176674 6.497601 3.437977 1.091319 7.103035 7.495716 3.891679 2.175761 8.491592 8.820163 3.446534 9.268694 5.999553 4.877951 8.278825 7.707711 6.493107 7.630412 4.420208 5.736676 8.790962 9.890585 9.006616 8.192309 4.594751 4.356115 0.000000 5.943575 10.904726 6.339908 8.319376 5.002786 4.075669 6.959911 8.536728 9.349899 6.368284 10.036416 10.725352 5.116371 4.047510 2.774602 2.732188 4.747591 2.191853 4.407087 6.135615 1.095435 3.445632 5.581539 7.016948 2.162993 3.915947 6.802236 3.432628 6.395467 7.161246 8.384489 7.987565 9.428187 9.268351 7.094700 6.491119 10.327151 10.404386 11.524145 11.009329 2.119887 3.515995 6.671010 0.000000 9.502573 8.108898 6.036151 5.977213 3.744059 2.471779 5.155453 5.640708 7.362158 4.276231 6.881507 8.329393 4.933500 5.050061 2.711263 4.113666 6.476281 2.170198 7.085973 7.476694 3.430908 1.093892 8.464243 8.798644 3.915452 2.180465 9.259443 3.445290 4.746290 5.961394 5.726195 4.721908 7.809012 7.524968 5.109284 3.644798 7.025572 7.022408 9.327886 8.478272 4.666390 6.667423 7.356287 4.346223 0.000000 4.965047 11.593218 4.622385 8.919280 6.504294 7.412480 7.809693 10.201498 9.263976 7.308558 11.310285 10.480917 5.095030 4.713304 7.148375 5.890092 3.449735 8.434294 3.914881 2.171671 8.733040 9.588205 3.410731 1.094955 10.075988 10.822992 2.169824 11.050027 8.268476 7.059021 10.602337 10.163150 8.455490 9.656308 6.879965 8.234308 11.154117 12.279132 10.952067 10.282799 6.022973 5.007727 2.502659 8.068902 9.605382 0.000000 7.882519 12.350622 8.662987 10.028997 7.012744 5.828893 8.810378 9.934454 11.138965 8.219699 11.364190 12.415283 7.403581 6.459115 4.709654 5.088180 7.203426 3.450239 6.788477 8.570868 2.172933 3.917057 7.842699 9.414309 1.095476 3.437977 9.109474 2.179173 8.118181 9.200653 9.677008 9.265410 11.389443 10.988580 9.039308 8.079152 11.707320 11.520127 13.249729 12.750813 4.514751 5.847365 9.083305 2.479601 5.010873 10.461863 0.000000 10.838108 9.981316 8.468482 8.208629 6.201229 4.865974 7.485761 7.605085 9.548212 6.752767 8.717422 10.431478 7.302660 7.153238 4.691982 5.965791 8.466571 3.449723 8.787670 9.602388 3.916565 2.171197 10.119716 10.833143 3.437041 1.095626 11.088709 2.180269 6.908779 8.320444 7.501417 6.673045 10.108664 9.577282 7.606658 6.056985 8.947231 8.598605 11.406273 10.660797 6.155498 8.158319 9.625013 5.011562 2.509895 11.714640 4.346059 0.000000 2.927621 13.237584 6.250194 10.492676 7.712662 8.317556 9.207603 11.670320 10.848997 8.799101 12.939038 12.211197 6.343314 5.442808 7.683704 6.262042 3.957412 8.720135 3.450294 3.455885 8.609082 10.050229 2.180567 2.192185 9.827538 11.109102 1.093561 11.015959 9.397580 8.483640 11.880994 11.603231 10.120032 11.035161 8.628625 9.688706 12.934700 13.835895 12.658665 12.180550 5.988648 4.335371 4.357143 7.718378 10.332655 2.518238 9.952645 12.116123 0.000000 10.171441 11.972328 9.551014 10.003370 7.496753 6.143757 9.043593 9.566867 11.242857 8.392719 10.824501 12.309467 8.290655 7.707932 5.434463 6.338588 8.763026 3.945657 8.675754 10.056972 3.443116 3.443226 9.871613 11.095884 2.181016 2.184044 11.032331 1.095462 8.344620 9.696724 9.324420 8.748036 11.698598 11.139180 9.266966 7.929036 11.143954 10.766247 13.218560 12.622743 6.105000 7.843401 10.344755 4.334336 4.352648 12.083022 2.513931 2.515981 11.961381 0.000000 0.1686272 0.0815655 0.0576649 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= 301 302 303 303 303 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 23436 NPrTT= 118994 LenC2= 18188 LenP2D= 54618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.88D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 300 300 301 301 301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1624.15520996309 -1623.90368601521 0.251523947877 -1624.43220648469 -0.528520469476 -1624.55442550600 -0.122219021310 -1624.62108580771 -0.066660301716 -1624.63007567535 -0.008989867640 -1624.63140354664 -0.001327871290 -1624.63155911516 -0.000155568512 -1624.63160252254 -0.000043407378 -1624.63187466544 -0.000272142904 -1624.63188069787 -0.000006032435 -1624.63187401887 0.000006679006 -1624.63188587920 -0.000011860334 -1624.63188649305 -0.000000613853 -1624.63188650988 -0.000000016830 -1624.63188651121 -0.000000001322 -1624.63188651127 -0.000000000063 -1624.63188651142 -0.000000000151 -1624.63188651 18 1.618665737427e+03 -8.869103228561e+03 3.093782607174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 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. -3.94257566e-01 8.49938905e-01 -2.73457260e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031722327 0.006250867 0.032244028 0.014797036 -0.003218373 0.011785876 0.014755180 -0.075797870 -0.010069361 -0.003611211 -0.004380791 0.019925997 0.002444340 -0.005918599 -0.004837983 0.011389784 0.020974515 -0.003036766 0.001280944 -0.005430047 -0.010826356 -0.000610163 0.003902125 -0.012923249 -0.001001648 -0.002561917 -0.012343166 -0.009249123 -0.003759990 -0.004516297 0.003395435 0.007974528 0.006328379 -0.000294678 -0.009785469 0.005495491 -0.004037857 0.065235094 0.004570956 0.001630303 -0.022160937 -0.002518920 -0.017188488 -0.001152544 0.004358079 0.009037433 0.025020034 0.005564230 0.007756963 0.005520150 -0.000314364 0.003823493 -0.012219294 -0.001483302 -0.000548746 0.002380236 -0.000909148 0.008301223 -0.005596030 -0.009250734 -0.004538576 -0.002231862 0.002193879 0.005396539 -0.000238927 -0.005178963 0.015234673 -0.001637164 -0.015067255 0.000376823 -0.006784758 -0.006948845 -0.005630448 0.003940924 0.008918520 0.004721726 0.005634532 -0.007823797 -0.004279829 -0.006211009 -0.001722100 -0.001872306 0.010695765 0.001831017 0.002743993 0.002888323 -0.000086086 0.005274726 0.003613254 -0.003251811 -0.000632968 -0.002912699 0.002993939 0.001046405 -0.001857756 0.000461209 0.002100745 0.002541280 0.001110766 0.000841261 0.001901480 0.003487133 0.000243152 0.002428892 0.008544961 -0.009299427 -0.002730921 0.005396633 -0.002940463 0.004102960 -0.004331953 -0.003331245 0.006076117 -0.003016945 -0.005167175 -0.003995956 -0.003925682 -0.004106060 -0.001997930 -0.004751383 -0.001182639 -0.000518147 -0.001021282 0.000299200 0.002271444 0.002591789 -0.001038914 0.000531759 0.000648865 -0.001314284 -0.003591544 0.003385871 0.001218229 -0.002369811 -0.002165220 -0.000533590 -0.002268739 -0.001767768 -0.001871307 0.001677811 0.003640849 0.001265744 0.002880952 -0.003039912 -0.002665986 -0.001709767 0.001111488 -0.000705891 0.004595810 0.000538695 0.075797870 0.011094515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1624.65504540399 -1624.65507968687 -0.000034282873 -1624.65507944522 0.000000241645 -1624.65507979668 -0.000000351458 -1624.65507985831 -0.000000061627 -1624.65507987317 -0.000000014863 -1624.65507987484 -0.000000001666 -1624.65507987493 -0.000000000091 -1624.65507987492 0.000000000009 -1624.65507987 9 1.617609520160e+03 -8.825638565491e+03 3.072520611352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.017226 2.057038 2.068502 1.863779 2.390051 2.096481 2.102669 2.417574 2.428559 2.686721 2.307173 2.051570 2.299623 2.122289 3.113938 2.755733 2.319519 2.287375 2.642584 2.497650 2.332746 2.362477 2.205326 2.240723 2.889473 2.497274 2.406145 2.427925 2.522403 2.503426 2.582052 2.490166 2.831771 2.597025 2.441855 2.655278 2.561305 2.585440 2.735568 2.811249 2.800469 2.885640 2.765882 2.789250 2.812861 2.916810 2.881760 2.924392 2.828513 2.828191 2.791834 2.850770 2.940849 2.950769 2.928653 2.997585 2.998612 3.007992 2.986250 3.002498 2.784302 2.791777 2.723253 2.888366 2.666905 3.006489 2.686147 2.778001 2.657404 2.736084 2.774235 2.730793 2.833717 2.889015 3.106667 2.874490 2.665569 2.750787 2.816769 2.761420 2.780661 2.852037 3.479804 2.795699 3.006552 3.720639 2.917557 3.217251 4.108525 3.491861 5.178930 5.188506 16.519063 16.517537 16.579421 34.864013 57.411926 57.406147 57.407328 57.404955 57.411726 57.409281 57.410135 57.406445 57.412287 57.391359 57.390121 57.399142 57.399065 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97463 1.01030 1.08748 0.93093 1.79062 1.80181 1.79510 0.22837 0.22752 0.22825 0.76761 0.90974 0.82219 0.73811 0.95181 0.83435 1.13243 0.85935 0.95020 0.90153 1.17232 0.97191 1.25594 0.40267 0.17604 0.42482 1.13251 0.85919 0.96929 0.87158 1.28278 1.03996 1.05725 0.43316 0.24388 0.39458 1.15937 0.83094 0.82747 0.74716 0.89373 0.92514 1.19821 0.06253 0.06099 0.38952 1.15936 0.83083 0.83873 0.73917 1.00024 0.92303 1.09649 0.17677 0.04773 0.39413 1.15994 0.82998 0.90103 0.81213 1.10130 0.87990 0.87275 0.18796 0.03367 0.25752 1.17433 0.81420 0.73435 0.63033 0.79914 0.95422 0.88153 0.02596 0.20039 0.13525 1.17433 0.81419 0.73431 0.60983 0.86130 0.84042 0.93523 0.05223 0.11581 0.20148 1.17433 0.81421 0.73483 0.60972 0.89097 0.85218 0.89123 0.09510 0.12373 0.16637 1.17434 0.81409 0.74129 0.62920 0.74452 0.97138 0.91729 0.06620 0.17014 0.13448 1.17441 0.81415 0.74444 0.61353 0.88511 0.81618 0.88536 0.11751 0.11370 0.15381 1.17441 0.81415 0.74482 0.61117 0.83580 0.79312 0.95685 0.09031 0.10440 0.18858 1.17446 0.81384 0.77941 0.27767 0.88467 0.83984 0.78402 0.08203 0.05043 0.17195 1.17435 0.81375 0.74974 0.50313 0.89451 0.92632 0.77602 -0.08315 -0.16199 0.23371 1.17431 0.81384 0.75987 0.42600 0.86055 0.93033 0.80494 0.04897 -0.06117 0.22195 1.17434 0.81381 0.74828 0.59460 0.94180 0.92397 0.75968 0.16008 0.01344 0.22639 1.17436 0.81383 0.75231 0.47179 0.87031 0.89313 0.83675 -0.06422 -0.09803 -0.00741 1.17435 0.81386 0.75377 0.45388 0.89690 0.89158 0.81586 -0.13492 -0.10981 0.09741 1.17434 0.81395 0.74868 0.55289 0.87620 0.89900 0.85045 0.04133 0.19185 0.19488 1.17439 0.81397 0.75490 0.57801 0.92216 0.86488 0.82216 0.13150 0.09316 0.21659 1.17437 0.81401 0.75046 0.56111 0.88511 0.92804 0.80165 0.16957 0.08456 0.20767 1.17438 0.81401 0.75277 0.56087 0.89525 0.92009 0.79603 0.19272 0.03938 0.22501 1.17450 0.81392 0.74672 0.67359 0.81230 0.91460 0.80597 0.02143 0.03191 0.12291 1.17441 0.81411 0.75579 0.52901 0.88145 0.90118 0.82288 -0.00493 0.17495 0.17219 1.17441 0.81411 0.75421 0.53134 0.89366 0.91368 0.79778 0.14081 0.00789 0.21811 1.17441 0.81412 0.75473 0.53145 0.88887 0.92492 0.79091 0.11222 0.04406 0.19449 1.17439 0.81407 0.75497 0.53689 0.91453 0.87653 0.82012 0.15443 0.08246 0.11569 1.17443 0.81415 0.75671 0.53327 0.87382 0.93907 0.78624 0.03674 0.14537 0.17741 0.51104 0.28902 0.51315 0.23306 0.50920 0.29187 0.51524 0.27965 0.51350 0.26644 0.50997 0.29687 0.50723 0.23910 0.51348 0.24803 0.51200 0.29506 0.51571 0.26988 0.51566 0.26957 0.51187 0.29444 0.51489 0.24244 0.51327 0.23011 0.50818 0.19767 0.51827 0.26239 0.51297 0.22056 0.51447 0.24908 0.51577 0.25427 0.51577 0.25458 0.51117 0.22882 0.51543 0.25170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl 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 C H H H H H H H H H H H H H H H H H H H H H H -0.066675 -0.247197 -0.284187 -0.095056 -0.206470 -0.036186 -0.349708 -0.339127 -0.352676 -0.362942 -0.318200 -0.313601 0.141683 0.173605 0.020409 -0.356378 0.357176 0.347117 -0.343575 -0.371718 -0.376545 -0.370504 -0.117847 -0.221039 -0.246004 -0.230186 -0.244089 -0.237197 0.199938 0.253781 0.198931 0.205111 0.220065 0.193151 0.253664 0.238491 0.192938 0.214412 0.214767 0.193685 0.242670 0.256612 0.294156 0.219338 0.266472 0.236449 0.229957 0.229652 0.260007 0.232869 0.00000 -3.21428660e-01 8.62733055e-01 -2.46948611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8170 2.1928 -0.6277 2.4228 -189.8084 -153.1623 -173.7430 3.9763 -1.8871 3.4704 -17.5705 19.0756 -1.5051 3.9763 -1.8871 3.4704 -32.1965 57.7910 -39.3547 8.0227 33.3244 -67.4017 49.6123 -5.1163 -9.3358 -44.9491 -17462.2358 -6574.5309 -810.6735 525.6441 331.8234 88.0857 43.2872 469.8032 -75.1988 -3369.8285 -2722.9939 -1444.8157 111.3604 150.1057 -3.9612 0 -1624.6550799 7.884E-9 1.304E-5 -13.0632512,14.1822629,-1.1190116,2.9562674,-1.40301,2.5801571 C01 [X(C22H22Cl1N3O2)] -0.3214287 0.8627331 -0.2469486 @ 0.000008048 -0.000004534 -0.000008091 -0.000022401 0.000005210 -0.000004482 -0.000005626 0.000022984 0.000001763 0.000015212 0.000017548 0.000022713 -0.000016612 -0.000032876 -0.000002217 -0.000046979 0.000005283 0.000002062 0.000029922 -0.000015434 0.000023351 -0.000016883 -0.000020027 0.000014024 -0.000001294 0.000014651 -0.000009868 -0.000005347 0.000026558 0.000006278 0.000021191 -0.000002373 -0.000017971 0.000010135 -0.000011962 -0.000013112 0.000023325 -0.000002748 -0.000015341 0.000006430 0.000036015 0.000018599 0.000053834 -0.000002524 -0.000027049 -0.000018419 -0.000040455 -0.000008271 0.000010877 -0.000018584 -0.000018101 0.000000480 0.000022105 0.000015327 -0.000005125 0.000019481 0.000020245 -0.000018881 -0.000003658 0.000006053 -0.000001284 -0.000004511 0.000001609 -0.000004740 -0.000014475 0.000003176 0.000003975 -0.000008025 -0.000007280 0.000008685 -0.000003274 -0.000007195 -0.000004444 -0.000015490 -0.000000236 -0.000009984 0.000006292 0.000002587 -0.000015451 0.000000054 0.000010265 0.000009654 0.000008383 -0.000001897 -0.000001843 -0.000012520 -0.000016328 -0.000015384 0.000009640 0.000002965 0.000003728 0.000005486 -0.000009190 -0.000012682 0.000008913 -0.000004116 -0.000007340 0.000000660 0.000006084 0.000000501 -0.000007624 -0.000005074 0.000009715 -0.000006687 -0.000007327 -0.000003893 -0.000005248 0.000001479 0.000000529 0.000003535 0.000009852 0.000003171 -0.000001254 0.000010411 0.000007113 0.000008033 0.000005215 0.000003362 0.000005114 0.000005640 -0.000001165 -0.000001188 0.000004290 -0.000001760 -0.000005288 -0.000003477 0.000008443 0.000006270 -0.000004419 -0.000002542 0.000006230 -0.000003104 -0.000002046 0.000006260 0.000002020 0.000005469 -0.000000737 -0.000001878 -0.000001805 0.000000360 0.000000242 0.000000068 -0.000001055 0.000002912 0.000004376 -0.000000628 -0.000004875 -0.000004314 -0.000001885 0.000001735 373.7072999999997 AuxInfo=1/0/N:28,25,26,24,21,22,20,27,7,10,8,9,11,12,19,16,18,17,23,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s1s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000211539 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H22ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.7072999999997 0 1 AuxInfo=1/0/N:28,25,26,24,21,22,20,27,7,10,8,9,11,12,19,16,18,17,23,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s1s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25776.inp" -scrdir="/scratch/" chk=000211539-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 000211539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 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 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 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 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 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| 0.000143 0.000039 0.095878 0.024441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2510.8533702179 332 772 332 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7072999999997 AuxInfo=1/0/N:28,25,26,24,21,22,20,27,7,10,8,9,11,12,19,16,18,17,23,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s1s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.564993 0.000000 6.993020 7.199651 0.000000 10.792317 2.901628 4.386282 0.000000 7.691725 6.647892 2.332800 3.797150 0.000000 7.856642 7.187718 3.625344 4.523839 1.369524 0.000000 9.356266 4.315327 3.242937 1.476440 2.507831 3.316979 0.000000 11.723323 2.482544 5.594732 1.485131 4.465013 4.795602 2.474688 0.000000 11.276175 2.484209 5.020086 1.485656 4.946167 5.778042 2.482761 2.442211 0.000000 9.019825 5.294340 2.751907 2.485103 1.482571 2.402810 1.550577 3.215635 3.764631 0.000000 13.159895 1.472057 6.763669 2.476001 5.839323 6.223672 3.815410 1.537813 2.873373 4.469550 0.000000 12.766969 1.473388 6.299215 2.471741 6.206093 6.995176 3.817285 2.868653 1.537853 4.869364 2.406759 0.000000 6.589663 7.473904 1.273851 4.573820 1.433090 2.510590 3.233494 5.532537 5.447053 2.499238 6.857099 6.785530 0.000000 5.297377 8.818365 2.463277 5.927661 2.442356 2.876395 4.513340 6.773565 6.784987 3.811337 8.172182 8.178310 1.477104 0.000000 6.882148 8.469881 4.125638 5.783483 2.325941 1.353428 4.475441 6.085836 6.948803 3.649120 7.543222 8.242907 2.858558 2.478850 0.000000 5.520054 9.212984 3.669376 6.389166 2.721004 2.427743 4.973128 6.964663 7.395628 4.202623 8.424267 8.776126 2.463356 1.394415 1.436348 0.000000 4.122425 9.899425 3.003863 7.027691 3.823731 4.362344 5.641079 8.021945 7.699286 5.065104 9.380374 9.106763 2.569569 1.486117 3.846331 2.515066 0.000000 7.529194 9.254296 5.611066 6.776939 3.671866 2.414005 5.580365 6.798215 7.994600 4.812192 8.227996 9.225357 4.346598 3.851511 1.488886 2.569162 5.083642 0.000000 2.786885 11.000774 4.351552 8.160441 4.929533 5.203645 6.723517 9.082096 8.786332 6.260528 10.502105 10.248543 3.822295 2.517129 4.391450 2.975376 1.426117 5.352819 0.000000 4.628012 10.076253 2.902242 7.260492 4.443280 5.268230 6.011352 8.417649 7.809746 5.425531 9.648898 9.127311 3.042303 2.544590 4.992209 3.772548 1.424305 6.314334 2.449448 0.000000 6.992787 10.500952 6.524389 8.022864 4.848824 3.707956 6.758265 8.073466 9.154429 6.097797 9.533403 10.450300 5.257025 4.420085 2.538650 3.034524 5.367675 1.421393 5.256820 6.710864 0.000000 8.946532 8.971755 6.380610 6.759355 4.182205 2.822086 5.790586 6.495422 8.079846 4.983850 7.808902 9.149054 5.178572 4.986888 2.521948 3.831285 6.321974 1.422484 6.720742 7.457205 2.444412 0.000000 1.827544 12.106898 5.278604 9.292755 6.208665 6.577066 7.891511 10.306279 9.804571 7.471939 11.689869 11.253858 4.986873 3.801676 5.781641 4.355191 2.446129 6.705766 1.402643 2.800641 6.502751 8.081778 0.000000 4.103230 11.296890 4.196790 8.536644 5.847547 6.638624 7.315476 9.745769 8.964622 6.809372 10.951900 10.269468 4.439322 3.832834 6.254302 4.937514 2.460813 7.494420 2.819933 1.410603 7.718297 8.704339 2.416567 0.000000 8.007261 11.374183 7.900002 9.066453 6.104347 4.861798 7.890554 8.936105 10.228641 7.250144 10.346231 11.464400 6.628636 5.827428 3.832609 4.437844 6.746456 2.462003 6.541437 8.088974 1.411592 2.821613 7.716386 9.055518 0.000000 9.757367 9.977898 7.779048 7.967958 5.587133 4.222934 7.076896 7.539012 9.276897 6.339792 8.781313 10.290055 6.563979 6.265581 3.819154 5.013926 7.525259 2.460600 7.764159 8.715506 2.820948 1.408745 9.084212 9.906744 2.442736 0.000000 2.795621 12.276121 5.253329 9.494641 6.628833 7.224559 8.184686 10.638549 9.918651 7.743094 11.928415 11.297334 5.272023 4.349413 6.610620 5.197267 2.863900 7.686050 2.463075 2.459783 7.650122 9.002338 1.408404 1.413547 8.911440 10.093437 0.000000 9.346475 11.143352 8.456571 9.049881 6.420025 5.075403 8.036924 8.706756 10.291386 7.360992 10.014763 11.399191 7.195451 6.626873 4.339011 5.266429 7.715416 2.850199 7.694672 9.000865 2.450055 2.450146 8.930942 10.070579 1.413238 1.415592 10.060226 0.000000 9.202176 4.639504 3.840189 2.164022 2.685140 3.090328 1.117523 2.627595 3.026946 2.187493 4.121019 4.381193 3.532371 4.555781 4.137558 4.768959 5.753344 5.068341 6.657311 6.356440 6.166610 5.272185 7.889859 7.653937 7.226173 6.477085 8.361783 7.368604 0.000000 8.809156 4.799226 2.689927 2.112988 2.791496 3.838758 1.104057 3.385345 2.534456 2.164861 4.578013 3.995949 2.999226 4.280468 4.812445 4.998973 5.176813 6.061981 6.262697 5.402763 7.125223 6.487972 7.315944 6.618477 8.350454 7.811043 7.505351 8.659700 1.794996 0.000000 11.708017 2.771727 6.043863 2.157723 4.815249 4.980421 2.805443 1.119247 2.748790 3.796286 2.178962 3.310637 5.875807 6.988113 6.163319 7.074285 8.237312 6.755753 9.169047 8.762847 7.930072 6.468829 10.410394 10.071457 8.725138 7.420182 10.851457 8.505025 2.521378 3.649289 0.000000 11.570574 3.429024 5.550976 2.128889 4.064628 4.187856 2.684192 1.106069 3.401986 2.892500 2.169597 3.858254 5.304434 6.473100 5.498461 6.512005 7.817385 6.096546 8.878768 8.287837 7.427731 5.650272 10.157561 9.663820 8.228931 6.667092 10.543057 7.903539 2.781036 3.746834 1.797102 0.000000 10.766253 3.432249 4.487109 2.120429 4.926268 5.953145 2.687367 3.396002 1.105886 3.862713 3.860102 2.172381 5.138076 6.484327 7.043772 7.280655 7.224008 8.229593 8.339087 7.172582 9.345013 8.475687 9.249064 8.240270 10.513250 9.746087 9.238572 10.701659 3.407125 2.292991 3.761172 4.229781 0.000000 11.243605 2.768846 5.492849 2.165368 5.299990 5.993935 2.823764 2.755635 1.118752 4.306739 3.313820 2.175416 5.800864 7.010449 7.074440 7.534066 7.914823 8.034056 8.869158 8.154406 9.099308 8.151886 9.894061 9.280332 10.127398 9.282922 10.113072 10.218021 2.969540 2.836525 2.588873 3.772108 1.801461 0.000000 9.201808 5.468683 2.461307 2.769883 2.110334 3.238220 2.171176 3.735777 3.884975 1.100600 4.733751 4.845037 2.637576 4.059270 4.372248 4.698948 5.121604 5.621690 6.443438 5.192677 6.888253 5.835343 7.539256 6.529619 8.082713 7.204448 7.612281 8.227047 3.085890 2.435454 4.497286 3.507202 3.764304 4.636959 0.000000 9.773271 5.205769 3.777501 2.723142 2.082274 2.421502 2.200776 2.939464 4.177946 1.100554 4.127723 5.067787 3.360889 4.508325 3.762339 4.619095 5.864805 4.659725 7.009260 6.311934 6.039380 4.517146 8.276476 7.714209 7.047187 5.794279 8.618199 6.951025 2.590184 3.089300 3.583438 2.268128 4.509004 4.717094 1.805978 0.000000 13.342227 2.122893 6.690076 2.753810 5.882817 6.358433 4.089943 2.177256 3.288201 4.436347 1.111472 2.681688 6.864120 8.234706 7.708993 8.552339 9.418672 8.453946 10.627445 9.571423 9.815319 8.017047 11.787965 10.869860 10.661133 9.031532 11.932654 10.315781 4.619551 4.821194 3.098412 2.479949 4.078645 4.002805 4.476925 4.048789 0.000000 13.904873 2.061588 7.690278 3.440248 6.537740 6.726869 4.652202 2.192407 3.854630 5.245773 1.102594 3.334022 7.664510 8.910081 8.018001 9.022012 10.184554 8.528589 11.256370 10.545471 9.815514 7.954112 12.490736 11.874262 10.499998 8.783655 12.806977 10.039093 4.767849 5.497925 2.483461 2.554072 4.892527 4.098845 5.619240 4.742187 1.810913 0.000000 13.268895 2.062853 6.986533 3.437727 7.094929 7.920575 4.658615 3.853154 2.192738 5.824775 3.333787 1.102453 7.558219 8.923497 9.123399 9.582148 9.754760 10.127577 10.853996 9.722715 11.303098 10.108367 11.790837 10.784993 12.330460 11.243157 11.792270 12.310555 5.153852 4.662297 4.100787 4.892532 2.560275 2.480489 5.780490 6.106171 3.666561 4.113158 0.000000 12.938231 2.123244 6.200419 2.743200 6.249939 7.128320 4.085158 3.275849 2.176560 4.842545 2.677612 1.111378 6.784062 8.234448 8.406297 8.901869 9.132389 9.446284 10.363863 9.024550 10.725175 9.354452 11.337740 10.156765 11.771577 10.535881 11.278345 11.693280 4.853287 4.250117 3.993537 4.069793 2.480176 3.095272 4.590693 5.020605 2.470243 3.665555 1.810998 0.000000 4.869584 10.276578 4.592167 7.467698 3.811853 3.396706 6.042042 8.011707 8.450248 5.292916 9.483610 9.849107 3.460498 2.151421 2.180843 1.093454 2.726173 2.781309 2.678688 4.062267 2.721528 4.155625 3.969299 5.004535 4.055687 5.127070 4.990624 5.094374 5.777458 6.034822 8.070879 7.538897 8.319371 8.542207 5.769761 5.669488 9.626339 10.049797 10.637874 9.989769 0.000000 2.890210 11.088210 4.886316 8.285332 5.001827 5.009558 6.814327 9.066578 8.963135 6.402880 10.543575 10.453984 4.135638 2.745797 4.021876 2.707832 2.198210 4.756574 1.093936 3.450737 4.454091 6.169016 2.160836 3.912894 5.677427 7.100140 3.441465 6.899287 6.572980 6.465800 9.045890 8.823094 8.630864 8.946929 6.759625 7.055856 10.752632 11.217176 11.077752 10.656200 2.175719 0.000000 5.718841 9.379428 2.244832 6.610145 4.080561 5.097268 5.483282 7.821453 7.162887 4.832860 8.955830 8.390816 2.719766 2.760950 5.089695 4.083940 2.176674 6.497601 3.437976 1.091319 7.103035 7.495716 3.891679 2.175761 8.491591 8.820162 3.446533 9.268694 5.999553 4.877952 8.278825 7.707711 6.493107 7.630413 4.420208 5.736676 8.790962 9.890585 9.006617 8.192309 4.594751 4.356115 0.000000 5.943575 10.904726 6.339909 8.319376 5.002787 4.075669 6.959911 8.536729 9.349899 6.368285 10.036416 10.725352 5.116372 4.047511 2.774602 2.732188 4.747591 2.191854 4.407087 6.135616 1.095435 3.445633 5.581540 7.016949 2.162992 3.915947 6.802236 3.432628 6.395468 7.161247 8.384489 7.987565 9.428187 9.268351 7.094701 6.491119 10.327151 10.404387 11.524146 11.009329 2.119887 3.515995 6.671010 0.000000 9.502572 8.108899 6.036151 5.977213 3.744059 2.471779 5.155453 5.640709 7.362159 4.276232 6.881507 8.329393 4.933500 5.050060 2.711262 4.113666 6.476281 2.170197 7.085972 7.476694 3.430907 1.093891 8.464244 8.798644 3.915452 2.180465 9.259443 3.445290 4.746291 5.961395 5.726195 4.721908 7.809011 7.524969 5.109284 3.644798 7.025573 7.022409 9.327886 8.478271 4.666390 6.667422 7.356287 4.346223 0.000000 4.965047 11.593219 4.622386 8.919280 6.504295 7.412480 7.809694 10.201499 9.263976 7.308559 11.310285 10.480917 5.095030 4.713304 7.148375 5.890093 3.449736 8.434295 3.914881 2.171672 8.733041 9.588206 3.410731 1.094955 10.075987 10.822992 2.169824 11.050028 8.268477 7.059022 10.602338 10.163150 8.455490 9.656309 6.879966 8.234308 11.154118 12.279132 10.952067 10.282800 6.022973 5.007727 2.502660 8.068903 9.605382 0.000000 7.882519 12.350622 8.662986 10.028996 7.012744 5.828892 8.810378 9.934454 11.138964 8.219699 11.364190 12.415282 7.403581 6.459115 4.709654 5.088179 7.203426 3.450239 6.788477 8.570868 2.172933 3.917057 7.842699 9.414309 1.095476 3.437978 9.109474 2.179173 8.118182 9.200653 9.677008 9.265410 11.389442 10.988580 9.039308 8.079152 11.707320 11.520127 13.249730 12.750813 4.514751 5.847365 9.083305 2.479600 5.010873 10.461863 0.000000 10.838108 9.981316 8.468481 8.208628 6.201229 4.865974 7.485761 7.605086 9.548212 6.752768 8.717422 10.431478 7.302661 7.153238 4.691982 5.965791 8.466571 3.449723 8.787670 9.602388 3.916565 2.171197 10.119717 10.833143 3.437041 1.095626 11.088709 2.180269 6.908780 8.320445 7.501417 6.673045 10.108664 9.577283 7.606659 6.056985 8.947231 8.598606 11.406273 10.660797 6.155498 8.158319 9.625012 5.011562 2.509895 11.714641 4.346059 0.000000 2.927622 13.237585 6.250195 10.492676 7.712663 8.317557 9.207604 11.670320 10.848997 8.799102 12.939038 12.211198 6.343314 5.442809 7.683705 6.262043 3.957413 8.720136 3.450294 3.455885 8.609082 10.050230 2.180567 2.192186 9.827537 11.109102 1.093561 11.015959 9.397581 8.483641 11.880994 11.603231 10.120032 11.035162 8.628626 9.688707 12.934700 13.835896 12.658666 12.180550 5.988648 4.335371 4.357143 7.718379 10.332655 2.518239 9.952645 12.116123 0.000000 10.171441 11.972328 9.551014 10.003369 7.496753 6.143756 9.043593 9.566868 11.242857 8.392720 10.824501 12.309467 8.290655 7.707931 5.434463 6.338587 8.763026 3.945657 8.675754 10.056973 3.443116 3.443226 9.871614 11.095884 2.181017 2.184045 11.032331 1.095462 8.344620 9.696725 9.324420 8.748036 11.698598 11.139180 9.266967 7.929036 11.143954 10.766248 13.218560 12.622743 6.105000 7.843401 10.344754 4.334336 4.352648 12.083022 2.513931 2.515981 11.961381 0.000000 C22H22ClN3O2 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 0 373.7072999999997 AuxInfo=1/0/N:28,25,26,24,21,22,20,27,7,10,8,9,11,12,19,16,18,17,23,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50ClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s1s19;s20;s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1686272 0.0815655 0.0576649 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= 23436 NPrTT= 118994 LenC2= 18188 LenP2D= 54618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.88D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 300 301 301 301 301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1624.19003181162 -1623.53256745081 0.657464360817 -1624.12255830378 -0.589990852975 -1624.62890388535 -0.506345581572 -1624.62138534050 0.007518544854 -1624.65124675900 -0.029861418499 -1624.65470609582 -0.003459336820 -1624.65483853356 -0.000132437741 -1624.65488476263 -0.000046229074 -1624.65489204823 -0.000007285595 -1624.65506547733 -0.000173429102 -1624.65507467304 -0.000009195706 -1624.65506777723 0.000006895807 -1624.65507536386 -0.000007586634 -1624.65507567659 -0.000000312732 -1624.65507568042 -0.000000003829 -1624.65507568115 -0.000000000728 -1624.65507568118 -0.000000000027 -1624.65507568116 0.000000000015 -1624.65507568 19 1.617609611795e+03 -8.825638905249e+03 3.072520847555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 402653184 MDV= 402426527 LenX= 402426527 LenY= 402315862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652348 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= 640000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 9.59D+02 1.38D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 3.76D+02 3.22D+00. 150 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 9.78D-01 1.61D-01. 150 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 6.58D-04 2.11D-03. 112 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.41D-07 4.22D-05. 11 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.05D-11 5.03D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 4.46D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 726 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.826 21.080 382.535 -36.575 24.130 162.189 647.145 30.734 736.335 -106.651 76.555 292.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9830.500S 2017-11-19T15:32:15.000+01:00 -100.70800 -18.75826 -18.74517 -14.09684 -14.05894 -13.99912 -10.01685 -9.97618 -9.96823 -9.95503 -9.94294 -9.94283 -9.94001 -9.94000 -9.93865 -9.93370 -9.93071 -9.92960 -9.92858 -9.92525 -9.92457 -9.92395 -9.92093 -9.91871 -9.91805 -9.91705 -9.91704 -9.91419 -9.18701 -7.01276 -6.99903 -6.99874 -0.98568 -0.93671 -0.93173 -0.84560 -0.82050 -0.81277 -0.78377 -0.77690 -0.75301 -0.71100 -0.70024 -0.69889 -0.68650 -0.68166 -0.67750 -0.63939 -0.62040 -0.60305 -0.58824 -0.57416 -0.56321 -0.55384 -0.54380 -0.54335 -0.50558 -0.49429 -0.49095 -0.47186 -0.46383 -0.44780 -0.43579 -0.43200 -0.42927 -0.42331 -0.42172 -0.42049 -0.41784 -0.41274 -0.40552 -0.39562 -0.39131 -0.38568 -0.38506 -0.38306 -0.37586 -0.36297 -0.36151 -0.35488 -0.35201 -0.35021 -0.34405 -0.33491 -0.32744 -0.32606 -0.32487 -0.31897 -0.31531 -0.31278 -0.30409 -0.30079 -0.28547 -0.27456 -0.26953 -0.25797 -0.25559 -0.23814 -0.23667 -0.22797 -0.21230 -0.20498 -0.20174 -0.17335 -0.11560 -0.07756 -0.05426 -0.05215 -0.04757 -0.02174 -0.01270 0.04721 0.04886 0.06893 0.07464 0.08489 0.08859 0.09101 0.09276 0.09770 0.10093 0.10707 0.11222 0.11527 0.12110 0.12350 0.12739 0.13094 0.13146 0.13387 0.13833 0.14415 0.14695 0.15364 0.15601 0.15775 0.16168 0.16590 0.16953 0.17708 0.18375 0.18581 0.19210 0.19425 0.19761 0.20140 0.20364 0.20685 0.20809 0.21271 0.21772 0.22430 0.22837 0.23536 0.23877 0.24180 0.25008 0.25055 0.26105 0.26543 0.26862 0.27634 0.28034 0.28886 0.29217 0.29807 0.30296 0.30622 0.30994 0.31211 0.32153 0.32403 0.32706 0.32873 0.33287 0.33470 0.33946 0.34605 0.35161 0.35369 0.35516 0.35818 0.36255 0.36467 0.36866 0.37182 0.37395 0.37456 0.37843 0.38253 0.39020 0.39152 0.39522 0.39678 0.40148 0.40693 0.41099 0.41555 0.41685 0.42247 0.42787 0.43938 0.44450 0.45585 0.46095 0.46676 0.47068 0.47951 0.48407 0.48796 0.49305 0.49479 0.51563 0.51745 0.52907 0.53657 0.54600 0.55097 0.56145 0.57700 0.58759 0.59846 0.60938 0.61565 0.62148 0.62534 0.63906 0.65009 0.65109 0.65941 0.66865 0.67226 0.68425 0.69272 0.70052 0.71286 0.72711 0.73997 0.75944 0.77357 0.78389 0.80758 0.82160 0.84369 0.85570 0.86903 0.87420 0.88164 0.89043 0.89764 0.90441 0.90959 0.91645 0.92369 0.93234 0.93607 0.94106 0.94810 0.96044 0.97226 0.98795 0.99378 0.99642 1.00475 1.02322 1.03367 1.04274 1.05058 1.06095 1.08665 1.09096 1.10456 1.11644 1.11810 1.13004 1.13586 1.14354 1.14752 1.15945 1.16577 1.18214 1.19422 1.20205 1.21415 1.23331 1.25120 1.27576 1.28777 1.30194 1.31123 1.33096 1.37242 1.44731 1.46954 1.47700 1.48580 1.51776 1.56118 1.70633 1.73549 5.87072 5.90235 5.90633 8.81185 22.24914 22.38622 22.45475 22.46414 22.51290 22.53110 22.53460 22.54566 22.54961 22.59074 22.59546 22.60250 22.61960 22.64380 22.64955 22.66047 22.67127 22.67769 22.70749 22.73962 22.77068 22.77196 31.44082 31.52908 31.54387 41.52306 41.57213 217.71468 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl 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 C H H H H H H H H H H H H H H H H H H H H H H -0.066671 -0.247196 -0.284171 -0.095014 -0.206287 -0.036299 -0.349811 -0.339145 -0.352665 -0.362967 -0.318203 -0.313594 0.141478 0.173656 0.020558 -0.356359 0.357127 0.347062 -0.343556 -0.371743 -0.376555 -0.370473 -0.117890 -0.221033 -0.245992 -0.230205 -0.244044 -0.237188 0.199936 0.253811 0.198927 0.205128 0.220064 0.193164 0.253660 0.238500 0.192944 0.214402 0.214763 0.193689 0.242674 0.256644 0.294158 0.219345 0.266454 0.236453 0.229946 0.229655 0.259992 0.232870 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 C -0.066671 -0.247196 -0.284171 -0.095014 -0.206287 -0.036299 0.103936 0.064909 0.060563 0.129194 0.089143 0.094859 0.141478 0.173656 0.020558 -0.113685 0.357127 0.347062 -0.086912 -0.077585 -0.157210 -0.104019 -0.117890 0.015420 -0.016046 -0.000550 0.015948 -0.004318 0.00000 -3.29482692e-01 8.47778906e-01 -2.85282452e-01 3.71825549e+02 2.10796036e+01 3.82534798e+02 -3.65753924e+01 2.41299466e+01 1.62189236e+02 -4.1778 -3.7593 -0.0019 -0.0015 -0.0013 4.8455 14.5444 18.1325 22.2957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4963 18.0956 22.2114 34.3030 34.8779 55.2563 60.6417 75.4279 82.4688 107.6112 128.4055 137.4037 180.7234 197.7647 216.9921 234.9239 239.0508 247.6981 262.4904 291.9246 319.6031 327.6007 349.1336 369.2412 374.7695 394.3559 401.5196 404.3697 409.0691 430.3288 450.1490 469.2174 487.7315 492.1740 562.4455 569.5783 596.6962 613.9821 617.6376 628.1733 646.3766 659.0919 687.5732 695.0051 697.2969 752.6419 754.5412 771.9532 779.4521 792.2479 795.2743 809.4423 840.3608 849.9026 868.5504 880.0276 895.5375 906.0677 910.7479 919.9241 928.9043 980.2681 981.1142 984.6503 989.0890 997.8190 1000.9100 1005.5893 1026.7747 1027.7202 1040.5151 1053.0921 1067.8014 1075.8511 1084.1613 1085.4254 1094.5030 1099.0469 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