Gaussian 09 GINC-KIMIK2019 CBGUSER 000249149 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 407.1675999999997 0 1 AuxInfo=1/0/N:19,20,17,18,27,28,10,22,23,13,24,25,14,15,29,12,26,8,16,9,11,21,1,2,5,7,6,4,3/E:(5,6)(8,9)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2,29.1/rA:53ClClO1NNNN2C3C3CC3C3CCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s5s9;s5s8;s10;s4;s4;s4;s9;s11;s17;s18s19;s3s6s13;s16;s16;s1s14;s2s15;;s22s26;s23s26;s7s26;s10;s10;s12;s13;s13;s5;s14;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s27;s28;s6;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20319.inp" -scrdir="/scratch/" chk=000249149.chk nprocshared=4 mem=7GB #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 000249149 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 35 35 16 14 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 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 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 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 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 R54 R55 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 22 22 23 23 24 24 25 25 26 26 26 27 28 29 24 25 21 14 15 16 11 12 35 7 21 52 29 9 10 12 11 17 13 30 31 18 32 21 33 34 24 36 37 25 38 39 22 23 19 40 20 41 20 42 43 27 44 28 45 46 47 48 49 27 28 29 50 51 53 1.792 1.7872 1.2079 1.4886 1.4833 1.4227 1.403 1.4102 1.0008 1.371 1.4249 1.0316 1.3074 1.4448 1.4862 1.3886 1.4358 1.4094 1.5355 1.1125 1.1122 1.4115 1.0757 1.5222 1.1079 1.1131 1.5326 1.1135 1.1156 1.533 1.115 1.1181 1.4135 1.4148 1.3826 1.0895 1.382 1.0846 1.4217 1.089 1.09 1.3925 1.0875 1.3904 1.0887 1.1069 1.1058 1.108 1.1049 1.405 1.4078 1.472 1.0905 1.0958 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 11 11 12 7 7 21 6 9 9 10 8 8 11 8 8 8 13 13 30 5 5 9 5 5 8 10 10 10 21 21 33 4 4 4 24 24 36 4 4 4 25 25 38 4 4 22 9 9 19 11 11 20 17 17 20 18 18 19 3 3 6 16 16 27 16 16 28 1 1 1 14 14 46 2 2 2 15 15 48 27 27 28 22 22 26 23 23 26 7 7 26 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 16 16 12 35 35 21 52 52 29 10 12 12 11 17 17 13 30 31 30 31 31 9 18 18 8 32 32 21 33 34 33 34 34 24 36 37 36 37 37 25 38 39 38 39 39 22 23 23 19 40 40 20 41 41 20 42 42 19 43 43 6 13 13 27 44 44 28 45 45 14 46 47 46 47 47 15 48 49 48 49 49 28 29 29 26 50 50 26 51 51 26 53 53 114.3659 118.945 118.9329 108.3976 126.035 125.5379 118.6043 121.2646 119.5531 118.9382 126.2615 107.4237 126.313 107.0296 133.9973 118.9731 112.9211 109.6199 110.3236 108.8375 110.0246 104.7853 107.6729 130.2904 122.0352 109.4746 121.4639 129.0614 112.7072 110.9163 109.5349 110.8664 107.1501 105.3222 107.6087 111.1792 112.1273 109.9533 110.4184 105.573 112.9421 108.666 108.7644 110.5387 110.1326 105.5079 120.7301 120.2587 118.8449 118.8 119.8879 121.3119 117.128 120.9617 121.9096 121.4415 120.0627 118.4953 121.621 119.9384 118.4404 123.8862 123.3064 112.7912 120.2215 120.9009 118.8768 120.3474 120.7154 118.9282 107.9216 108.2015 108.1764 112.2845 112.1594 107.9537 108.0369 108.0627 107.9462 112.0664 112.6022 107.9584 118.7751 119.1698 122.0551 120.9663 119.0497 119.9838 120.8436 119.7406 119.4157 118.9999 125.689 115.3108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 12 12 35 35 11 11 35 35 21 52 7 7 52 52 6 6 10 10 12 12 9 9 9 12 12 12 9 9 10 10 8 8 17 17 8 8 11 11 8 8 8 30 30 30 31 31 31 5 5 9 9 10 10 33 33 34 34 4 4 4 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 4 4 23 23 4 4 22 22 9 9 40 40 11 11 41 41 17 17 42 42 16 16 44 44 16 16 45 45 28 28 29 29 27 27 29 29 27 27 28 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 7 7 21 21 21 21 29 29 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 20 20 20 20 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29 29 24 36 37 24 36 37 25 38 39 25 38 39 22 23 22 23 9 18 9 18 8 32 8 32 29 29 3 13 3 13 26 53 11 17 11 17 13 30 31 13 30 31 5 32 5 32 5 18 5 18 19 40 19 40 21 33 34 21 33 34 21 33 34 20 41 20 41 3 6 3 6 3 6 1 46 47 1 46 47 1 46 47 2 48 49 2 48 49 2 48 49 27 44 27 44 28 45 28 45 20 42 20 42 19 43 19 43 18 43 18 43 26 50 26 50 26 51 26 51 22 50 22 50 23 51 23 51 7 53 7 53 114.0318 -6.4282 -124.3553 -96.9443 142.5956 24.6686 78.4647 -44.5682 -158.9509 -70.5632 166.4039 52.0213 16.2267 -168.5144 163.8352 -20.9059 0.3349 179.88 178.4405 -2.0145 -0.4184 179.5097 -178.5358 1.3923 -173.1308 -1.8891 -2.0453 179.3802 -173.4404 7.9851 -178.7856 1.3858 -179.6508 0.3211 -0.1182 179.8537 -101.5568 136.9156 22.0214 78.9966 -42.531 -157.4252 0.3283 -179.5927 179.8606 -0.0604 -0.1345 -179.7252 179.8886 0.2979 179.6195 -0.2125 -0.4112 179.7568 87.128 -37.8518 -153.6859 -150.9033 84.1169 -31.7173 -36.6151 -161.5949 82.5709 -179.5849 0.7009 -0.0963 -179.8105 110.1946 -71.2213 -124.7984 53.7857 -10.368 168.2161 178.7701 59.6052 -62.1708 -59.9997 -179.1645 59.0594 56.0982 -63.0666 175.1573 -178.2889 62.7735 -59.1736 -56.3025 -175.2401 62.8128 59.8938 -59.0438 179.0091 175.0048 -4.6826 -0.3202 179.9924 -175.0155 3.8799 0.3321 179.2275 0.3413 -179.9149 -179.8291 -0.0853 0.0147 -179.8033 179.726 -0.092 -0.1418 179.6787 -179.8895 -0.0689 0.2651 -179.857 179.9588 -0.1633 -0.2879 179.8517 -179.2029 0.9367 -0.2116 179.9117 179.8324 -0.0443 0.2229 -179.9163 -179.8224 0.0384 -176.0937 3.7523 3.9518 -176.2022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 318 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 53 53 53 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= 26565 NPrTT= 133034 LenC2= 19502 LenP2D= 58040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 4.87D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00170 0.00317 0.00328 0.00429 0.00529 0.00766 0.00806 0.00947 0.01392 0.01519 0.01554 0.01593 0.01608 0.01745 0.01770 0.01813 0.01863 0.01928 0.01957 0.01971 0.02003 0.02012 0.02042 0.02064 0.02084 0.02110 0.02122 0.02135 0.02165 0.02206 0.02219 0.02389 0.02550 0.02716 0.03125 0.03391 0.03558 0.03842 0.04397 0.04448 0.04757 0.04901 0.05330 0.05402 0.05434 0.05479 0.05531 0.05737 0.05748 0.09065 0.09106 0.09994 0.10184 0.12777 0.12851 0.13229 0.14012 0.15359 0.15739 0.15946 0.15990 0.15998 0.16000 0.16000 0.16001 0.16011 0.16022 0.16032 0.16070 0.16097 0.16138 0.16182 0.16295 0.20340 0.20467 0.21577 0.21898 0.22005 0.22022 0.22082 0.22398 0.22508 0.22569 0.22922 0.23013 0.23118 0.23453 0.24211 0.24396 0.24615 0.24851 0.25000 0.25133 0.25823 0.26399 0.26922 0.27374 0.28689 0.29318 0.29459 0.29861 0.31818 0.31924 0.32192 0.32243 0.32333 0.32377 0.32515 0.32708 0.32844 0.32946 0.33042 0.33093 0.33128 0.33622 0.33796 0.33810 0.34155 0.34537 0.34766 0.34829 0.34934 0.34969 0.35145 0.35313 0.35437 0.35535 0.36073 0.36562 0.37467 0.40410 0.40881 0.41125 0.41268 0.41828 0.42000 0.42573 0.43317 0.43497 0.43813 0.44380 0.45458 0.45762 0.46408 0.46709 0.47326 0.47541 0.47956 0.50209 0.53601 0.66646 0.93444 RFO step: Lambda=-1.98602786D-08. 1 2 3 0.00308482 0.00000272 0.00000000 0.00000123 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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 3.57488 3.57313 2.38047 2.78274 2.78441 2.67053 2.64329 2.64868 1.92301 2.62316 2.64663 1.95378 2.49517 2.75546 2.86766 2.64237 2.72503 2.68864 2.94535 2.09340 2.09053 2.66968 2.05751 2.91348 2.09481 2.08655 2.91180 2.08675 2.08684 2.91181 2.08695 2.08625 2.70035 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1.86693 2.27753 2.13872 1.91714 2.10779 2.25824 2.06052 1.91544 1.91157 1.88094 1.83013 1.85330 1.93452 1.90715 1.93639 1.90405 1.91980 1.86018 1.93692 1.90508 1.93708 1.90260 1.91996 1.86028 2.11802 2.11478 2.05039 2.07613 2.10814 2.09892 2.04859 2.12428 2.11032 2.11546 2.08831 2.07941 2.11491 2.08501 2.08325 2.16454 2.12301 1.99555 2.10836 2.10996 2.06486 2.11544 2.10535 2.06239 1.90810 1.84968 1.84707 1.96251 1.96046 1.92888 1.90634 1.84995 1.84729 1.96458 1.95960 1.92883 2.05327 2.09629 2.13362 2.12282 2.07601 2.08435 2.11608 2.10142 2.06567 2.11363 2.13480 2.03472 1.67098 -0.42792 -2.47393 -1.47003 2.71427 0.66825 1.66548 -0.43178 -2.47707 -1.47670 2.70922 0.66393 0.04697 -3.09447 -3.09400 0.04774 -0.00502 3.13444 -3.13127 0.00819 0.00293 3.13815 3.12921 -0.01875 -3.10809 0.05174 -0.02870 3.12668 3.09506 -0.03274 -3.14102 0.00982 -3.12947 0.02194 -0.00345 -3.13523 -2.15718 2.01642 0.00266 1.00306 -1.10652 -3.12028 0.00040 -3.13411 3.12649 -0.00802 0.00519 -3.13447 3.13869 -0.00097 3.12869 -0.01523 -0.00224 3.13702 1.29372 -0.87001 -2.89813 -2.85934 1.26011 -0.76802 -0.87003 -3.03377 1.22130 -3.13630 0.00597 0.00287 -3.13804 2.59614 -0.55888 -1.50624 1.62193 0.46289 -2.69212 3.11153 1.06218 -1.12680 -1.07092 -3.12026 0.97394 0.96364 -1.08571 3.00849 -3.13889 1.09450 -1.09539 -1.04015 -3.08995 1.00335 0.99378 -1.05602 3.03728 -3.13857 0.00671 0.00288 -3.13503 -3.14052 0.00571 0.00121 -3.13574 0.00351 3.14009 -3.13577 0.00081 -0.00160 -3.13906 3.13932 0.00186 -0.00158 3.13589 -3.13818 -0.00072 -0.00430 3.14002 3.13370 -0.00516 -0.00402 -3.13962 3.13305 -0.00256 0.00151 3.14036 3.14064 -0.00369 0.00263 3.13835 -3.13645 -0.00072 -3.11377 0.01907 0.02524 -3.12509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.014499 0.003085 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.560742e-08 Optimization completed on the basis of negligible forces. -- 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 R54 R55 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 22 22 23 23 24 24 25 25 26 26 26 27 28 29 24 25 21 14 15 16 11 12 35 7 21 52 29 9 10 12 11 17 13 30 31 18 32 21 33 34 24 36 37 25 38 39 22 23 19 40 20 41 20 42 43 27 44 28 45 46 47 48 49 27 28 29 50 51 53 1.8917 1.8908 1.2597 1.4726 1.4734 1.4132 1.3988 1.4016 1.0176 1.3881 1.4005 1.0339 1.3204 1.4581 1.5175 1.3983 1.442 1.4228 1.5586 1.1078 1.1063 1.4127 1.0888 1.5417 1.1085 1.1042 1.5409 1.1043 1.1043 1.5409 1.1044 1.104 1.429 1.4332 1.4079 1.0959 1.4092 1.0957 1.4278 1.0954 1.0955 1.4058 1.0939 1.4011 1.094 1.0992 1.1001 1.0992 1.1003 1.4204 1.4245 1.4629 1.0976 1.0949 1.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 11 11 12 7 7 21 6 9 9 10 8 8 11 8 8 8 13 13 30 5 5 9 5 5 8 10 10 10 21 21 33 4 4 4 24 24 36 4 4 4 25 25 38 4 4 22 9 9 19 11 11 20 17 17 20 18 18 19 3 3 6 16 16 27 16 16 28 1 1 1 14 14 46 2 2 2 15 15 48 27 27 28 22 22 26 23 23 26 7 7 26 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 16 16 12 35 35 21 52 52 29 10 12 12 11 17 17 13 30 31 30 31 31 9 18 18 8 32 32 21 33 34 33 34 34 24 36 37 36 37 37 25 38 39 38 39 39 22 23 23 19 40 40 20 41 41 20 42 42 19 43 43 6 13 13 27 44 44 28 45 45 14 46 47 46 47 47 15 48 49 48 49 49 28 29 29 26 50 50 26 51 51 26 53 53 117.1466 121.3213 121.5321 109.3655 125.4103 125.2179 121.2778 120.5208 118.1938 116.3384 127.0504 106.2385 126.7041 107.5843 133.6643 118.7493 115.7809 109.2321 109.4842 107.0419 109.0542 105.7624 106.9677 130.4924 122.5399 109.8432 120.7677 129.388 118.0404 109.7479 109.5255 107.7837 104.8611 106.1898 110.8418 109.2705 110.9489 109.0934 109.9956 106.5787 110.975 109.1525 110.9878 109.0129 110.0052 106.5864 121.3546 121.1661 117.4794 118.9531 120.7853 120.2614 117.3744 121.7123 120.9133 121.2069 119.6523 119.1403 121.1761 119.4629 119.3605 124.0209 121.6483 114.3259 120.7996 120.8923 118.3078 121.2054 120.6274 118.1666 109.326 105.9806 105.8302 112.4432 112.3257 110.5149 109.2264 105.9958 105.8434 112.5601 112.2762 110.5134 117.6438 120.1087 122.2474 121.6287 118.9463 119.4248 121.2424 120.4026 118.3542 121.1039 122.3139 116.5802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 12 12 35 35 11 11 35 35 21 52 7 7 52 52 6 6 10 10 12 12 9 9 9 12 12 12 9 9 10 10 8 8 17 17 8 8 11 11 8 8 8 30 30 30 31 31 31 5 5 9 9 10 10 33 33 34 34 4 4 4 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 4 4 23 23 4 4 22 22 9 9 40 40 11 11 41 41 17 17 42 42 16 16 44 44 16 16 45 45 28 28 29 29 27 27 29 29 27 27 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 7 7 21 21 21 21 29 29 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 20 20 20 20 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29 24 36 37 24 36 37 25 38 39 25 38 39 22 23 22 23 9 18 9 18 8 32 8 32 29 29 3 13 3 13 26 53 11 17 11 17 13 30 31 13 30 31 5 32 5 32 5 18 5 18 19 40 19 40 21 33 34 21 33 34 21 33 34 20 41 20 41 3 6 3 6 3 6 1 46 47 1 46 47 1 46 47 2 48 49 2 48 49 2 48 49 27 44 27 44 28 45 28 45 20 42 20 42 19 43 19 43 18 43 18 43 26 50 26 50 26 51 26 51 22 50 22 50 23 51 23 51 7 53 7 95.7417 -24.5158 -141.7423 -84.2335 155.5091 38.2825 95.4205 -24.7443 -141.9311 -84.6044 155.2308 38.044 2.6914 -177.2951 -177.2827 2.7308 -0.2736 179.6071 -179.3981 0.4827 0.1471 179.8005 179.2737 -1.073 -178.0849 2.938 -1.6554 179.1361 177.3448 -1.8637 -179.9724 0.5587 -179.2875 1.2721 -0.2071 -179.6474 -123.6847 115.4375 0.0579 57.4165 -63.4613 -178.8409 0.0411 -179.5735 179.1257 -0.4889 0.2951 -179.5973 179.8333 -0.0591 179.2678 -0.8635 -0.1237 179.745 74.1424 -49.8355 -166.0431 -163.8073 72.2148 -43.9929 -49.8243 -173.8022 69.9901 -179.7004 0.3379 0.1643 -179.7974 148.6343 -32.1363 -86.4154 92.814 26.4182 -154.3524 178.2818 60.8611 -64.5554 -61.3554 -178.7761 55.8073 55.2134 -62.2073 172.3761 -179.8539 62.7 -62.7683 -59.6061 -177.0522 57.4795 56.9306 -60.5155 174.0162 -179.8164 0.3943 0.1706 -179.6186 -179.946 0.3226 0.067 -179.6644 0.1986 179.9142 -179.6709 0.0447 -0.0895 -179.8553 179.8726 0.1068 -0.0915 179.6746 -179.8085 -0.0425 -0.2501 179.9061 179.5444 -0.2993 -0.2325 -179.8862 179.5053 -0.1484 0.0852 179.9282 179.9411 -0.2159 0.1548 179.8154 -179.6978 -0.0372 -178.4265 1.0717 1.4226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.1675999999997 AuxInfo=1/0/N:19,20,17,18,27,28,10,22,23,13,24,25,14,15,29,12,26,8,16,9,11,21,1,2,5,7,6,4,3/E:(5,6)(8,9)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2,29.1/rA:53ClClO1NNNN2C3C3CC3C3CCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s5s9;s5s8;s10;s4;s4;s4;s9;s11;s17;s18s19;s3s6s13;s16;s16;s1s14;s2s15;;s22s26;s23s26;s7s26;s10;s10;s12;s13;s13;s5;s14;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s27;s28;s6;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2183578 0.0500894 0.0438719 -14.03577 -14.02552 -9.99396 -9.95778 -9.95693 -9.95413 -9.95390 -9.95098 -9.94692 -9.94033 -9.92941 -9.91267 -9.91117 -9.91034 -9.90857 -9.90654 -9.90559 -9.90550 -9.90522 -9.90391 -9.90269 -9.90145 -9.90142 -9.89847 -9.17752 -9.17543 -7.00301 -7.00076 -6.98940 -6.98914 -6.98740 -6.98717 -0.97530 -0.91926 -0.90758 -0.88349 -0.80398 -0.79909 -0.78673 -0.77893 -0.76551 -0.74554 -0.70503 -0.69795 -0.69074 -0.67980 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-0.19212 0.66557 -0.16513 -0.12760 -0.05559 0.47846 0.26656 0.12466 -0.19400 -0.19417 -0.27054 0.18441 -0.27565 -0.30708 0.24830 -0.41852 -0.93822 0.35684 0.11167 -0.20950 -0.23855 0.42745 -0.15878 -0.13107 -0.26968 0.01953 -0.09244 0.89008 0.67575 -0.47244 0.20608 -0.03421 1.01633 -0.69749 -0.34521 -0.50618 0.32440 0.28195 -0.15126 1.06786 -0.68322 -0.37761 -1.33189 0.87004 0.11192 0.18887 0.95879 -0.13138 -0.00655 0.89823 -0.14328 0.65718 -0.09637 -0.93873 0.07034 1.06150 0.35736 0.36869 0.29844 0.30046 -0.05251 -0.57218 0.07350 0.27205 -0.34514 0.68509 0.33958 0.27386 0.70276 -1.33791 0.57004 0.09147 0.38272 -0.52836 -0.11425 0.52236 -0.20286 -0.00523 0.59680 -0.23207 -0.47631 0.16393 -0.07776 -0.39672 -0.29821 0.18745 0.10896 0.30814 0.54800 0.07319 0.34062 0.41166 0.01677 -1.58850 -0.01545 0.07508 0.47249 0.17308 -1.16013 -0.35532 -1.11898 -0.74929 -0.73321 -0.47985 0.14553 0.17997 0.26327 0.72992 0.07717 0.55244 -0.48988 0.38209 0.14128 0.08309 0.43263 -0.95536 -1.58554 0.17754 0.10037 0.23210 -0.61006 -1.32624 -0.18134 1.72001 0.38160 0.85026 -0.88093 -0.30172 0.81767 0.11874 -0.09171 1.47058 -2.08593 0.21025 0.00074 -0.00006 -0.00181 -0.01367 0.00058 -0.00729 -0.02475 -0.01955 -0.04495 -0.10405 -0.02516 0.00087 0.00678 -0.04017 -0.04076 0.01048 -0.02226 0.05292 0.01055 -0.04368 -0.00975 0.02270 0.01146 0.02885 0.01328 0.01145 -0.00317 0.10804 -0.01215 -0.02567 -0.11055 0.00564 0.03684 -0.11261 -0.00401 -0.00494 -0.00372 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 52 H 1S 2S 53 H 1S 2S 1 -3.6409 5.6460 -1.3639 6.8552 -158.3120 -198.7516 -184.8807 -18.6700 12.5382 -2.5118 22.3361 -18.1035 -4.2326 -18.6700 12.5382 -2.5118 -645.5917 118.0008 -16.0510 -219.9130 19.4461 -131.0294 -125.3416 11.7280 -16.7471 70.3782 -24311.5707 -4951.3472 -1411.8452 -60.2412 -12.2719 149.6855 69.2914 -444.2099 57.4947 -5293.4586 -4353.3412 -1064.1168 77.5194 -173.7337 263.1413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.1675999999997 AuxInfo=1/0/N:19,20,17,18,27,28,10,22,23,13,24,25,14,15,29,12,26,8,16,9,11,21,1,2,5,7,6,4,3/E:(5,6)(8,9)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2,29.1/rA:53ClClO1NNNN2C3C3CC3C3CCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s5s9;s5s8;s10;s4;s4;s4;s9;s11;s17;s18s19;s3s6s13;s16;s16;s1s14;s2s15;;s22s26;s23s26;s7s26;s10;s10;s12;s13;s13;s5;s14;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s27;s28;s6;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1964570 0.0504216 0.0420641 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= 326 326 326 326 326 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 26565 NPrTT= 133034 LenC2= 19333 LenP2D= 57186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.14D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 326 326 326 326 326 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2064.92203265035 -2064.90031047534 0.021722175015 -2065.21975903600 -0.319448560667 -2065.19648013238 0.023278903627 -2065.35749021005 -0.161010077673 -2065.37028534520 -0.012795135151 -2065.37287183040 -0.002586485201 -2065.37319633710 -0.000324506695 -2065.37325648497 -0.000060147876 -2065.37334334214 -0.000086857165 -2065.37335102033 -0.000007678194 -2065.37334795546 0.000003064870 -2065.37335216636 -0.000004210897 -2065.37335230704 -0.000000140677 -2065.37335231210 -0.000000005060 -2065.37335231258 -0.000000000487 -2065.37335231270 -0.000000000118 -2065.37335231269 0.000000000011 -2065.37335231 18 2.058154475680e+03 -1.043193955920e+04 3.518312351397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 939524096 MDV= 939267555 LenX= 939267555 LenY= 939141798 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. -1.43242480e+00 2.22131537e+00 -5.36601763e-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 51 52 53 17 17 8 7 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 1 1 0.018861251 0.033014680 0.006478000 0.017857704 -0.032017680 0.010222650 0.030887830 -0.064733733 0.013406005 0.003530943 0.000042648 0.019920225 0.008012897 -0.018348867 0.009460868 -0.007220080 -0.007096506 0.001522441 -0.000642829 -0.004272858 -0.000309698 -0.000966302 0.004209621 0.005258115 -0.008084799 0.007683851 -0.006887546 -0.012243666 -0.007032640 0.010542277 -0.002801786 0.004107135 -0.004347683 0.005460677 0.011035766 0.002838824 -0.006743551 -0.014570774 -0.011601312 -0.005010036 -0.005108519 -0.002878677 -0.000603301 0.000451610 -0.018187963 0.018087223 0.001530656 -0.004104724 -0.004387756 -0.014389230 -0.001196939 -0.014945313 -0.000511866 -0.012558758 0.010166318 0.009510052 0.008348688 0.014637481 0.001086394 0.012391884 -0.022407807 0.063633875 -0.018936091 0.003376869 0.004647877 0.000664562 -0.000707890 -0.004934939 -0.000452149 -0.012332010 -0.021100172 -0.011329021 -0.019286558 0.024907085 -0.000201310 -0.018995038 0.003731913 -0.002296832 -0.001250668 0.005555169 0.000670915 -0.002553381 -0.012861863 -0.000184854 0.015885381 0.000127688 0.001370762 0.003149529 0.000709764 -0.001564572 -0.000600073 0.000468708 -0.003754727 -0.007406245 -0.001539551 -0.005678221 0.000411348 0.002540573 0.002248625 0.005936722 0.003012570 0.002497568 -0.006082730 0.012266965 -0.006654380 -0.003426461 -0.001107303 -0.005206827 0.003044573 -0.003561546 -0.003824131 -0.005912277 0.000195750 0.003346197 0.004914231 0.004704833 0.006625433 0.002275626 -0.003433997 0.001941940 -0.000693424 0.007564279 -0.001559574 0.003163055 -0.001129292 0.002829514 0.001795999 0.003472152 0.001153996 0.001520572 0.003444617 -0.000735622 0.000166813 -0.002722514 0.000087234 0.001548264 -0.001557197 0.004075374 -0.001927740 0.000245036 0.003665255 0.003993790 0.000784752 -0.002877884 0.000645650 -0.000412150 -0.002903967 -0.002826926 0.003583525 -0.000056425 -0.001465766 0.001930624 0.000019390 -0.001366193 -0.000437589 -0.000658651 -0.006440140 0.002680621 -0.000638207 0.064733733 0.011444734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2065.39537712871 -2065.39550191675 -0.000124788038 -2065.39550142802 0.000000488727 -2065.39572817428 -0.000226746253 -2065.39573732227 -0.000009147996 -2065.39573224690 0.000005075371 -2065.39573795910 -0.000005712200 -2065.39573818841 -0.000000229311 -2065.39573818983 -0.000000001415 -2065.39573818999 -0.000000000160 -2065.39573818999 -0.000000000002 -2065.39573819010 -0.000000000109 -2065.39573819 12 2.057108834925e+03 -1.033974622143e+04 3.472623498040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 939524096 MDV= 939267555 LenX= 939267555 LenY= 939141798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 -100.696305 -100.694074 -18.724060 -14.060152 -14.048176 -14.046033 -14.029188 -9.992763 -9.967204 -9.965324 -9.961528 -9.961412 -9.960485 -9.953377 -9.947723 -9.934108 -9.920434 -9.919657 -9.917868 -9.917480 -9.915250 -9.914635 -9.912547 -9.912038 -9.910622 -9.909909 -9.909267 -9.908775 -9.905211 -9.174905 -9.172669 -7.000587 -6.998384 -6.987129 -6.986870 -6.984883 -6.984608 -0.950318 -0.913818 -0.904781 -0.892102 -0.789082 -0.783508 -0.777761 -0.775425 -0.764026 -0.743246 -0.705782 -0.703931 -0.693464 -0.681830 -0.678308 -0.662971 -0.647755 -0.611992 -0.595265 -0.591386 -0.578670 -0.561484 -0.556627 -0.548165 -0.529657 -0.523860 -0.514838 -0.501095 -0.497097 -0.479668 -0.459571 -0.452614 -0.439094 -0.437196 -0.435847 -0.430810 -0.418606 -0.416825 -0.408750 -0.398858 -0.398328 -0.394571 -0.390665 -0.388910 -0.383519 -0.378545 -0.377104 -0.372014 -0.367446 -0.365060 -0.358351 -0.351854 -0.345379 -0.339224 -0.336553 -0.333053 -0.330642 -0.328288 -0.318166 -0.309465 -0.304154 -0.302221 -0.295844 -0.272256 -0.264322 -0.261769 -0.260542 -0.259784 -0.258666 -0.231796 -0.224200 -0.216638 -0.213078 -0.197123 -0.187543 -0.170934 -0.073486 -0.060863 -0.045783 -0.039473 -0.029109 -0.026572 -0.010209 0.003642 0.016537 0.036136 0.061058 0.063984 0.074579 0.078010 0.081982 0.086935 0.088104 0.092727 0.100311 0.101850 0.106064 0.106944 0.110967 0.112991 0.114844 0.116870 0.121752 0.126783 0.134694 0.141729 0.144030 0.148334 0.151622 0.157216 0.160367 0.164768 0.169690 0.172641 0.175404 0.177506 0.181412 0.188479 0.193747 0.200258 0.200559 0.210347 0.213835 0.224002 0.224641 0.229223 0.231040 0.236784 0.239301 0.246890 0.250187 0.257698 0.261917 0.270651 0.274832 0.275657 0.279181 0.286192 0.288092 0.294620 0.296251 0.297896 0.309128 0.317403 0.320818 0.323491 0.326633 0.329459 0.331998 0.339822 0.343121 0.346505 0.349577 0.353035 0.354027 0.358667 0.360460 0.364637 0.368336 0.368897 0.376466 0.377215 0.387056 0.391618 0.396413 0.397699 0.400262 0.404529 0.407302 0.412086 0.417684 0.421234 0.427327 0.431596 0.437203 0.445968 0.447351 0.453664 0.455439 0.465299 0.467170 0.469012 0.484491 0.492542 0.497067 0.506524 0.516499 0.518299 0.523097 0.535970 0.544464 0.546373 0.557969 0.565048 0.586103 0.587280 0.605378 0.608632 0.617054 0.619361 0.624004 0.630940 0.636860 0.642708 0.652374 0.655401 0.673129 0.677841 0.683146 0.691332 0.698018 0.700883 0.706820 0.709415 0.719813 0.736890 0.749712 0.753052 0.759430 0.786074 0.805410 0.815360 0.817515 0.820914 0.828877 0.863774 0.866781 0.871646 0.885114 0.899328 0.900170 0.903832 0.908592 0.927708 0.940240 0.945897 0.952377 0.955188 0.959220 0.971664 0.984640 0.986042 1.001271 1.016856 1.026705 1.028252 1.038960 1.043511 1.070794 1.078120 1.085543 1.098956 1.108877 1.120967 1.126454 1.132708 1.142235 1.154127 1.156188 1.169270 1.200913 1.203855 1.213860 1.242861 1.253341 1.261157 1.278760 1.300070 1.305431 1.327906 1.358184 1.405609 1.423252 1.442788 1.454762 1.471688 1.492417 1.533961 1.559952 1.692788 5.896509 5.897736 5.899987 5.902751 5.916135 5.918506 8.651316 8.667284 22.292840 22.305529 22.434071 22.470157 22.481265 22.503537 22.539617 22.561390 22.568458 22.570282 22.572884 22.603336 22.606623 22.608726 22.644265 22.661785 22.670514 22.682861 22.736379 22.748178 22.780967 22.790071 31.446938 31.482553 31.534934 31.550521 41.566397 217.524769 217.542867 137.017152 137.017150 29.117471 22.045192 22.044695 22.047141 22.046762 15.958035 15.957660 15.957658 15.958041 15.957363 15.958063 15.954184 15.955510 15.953446 15.955253 15.952690 15.954324 15.957322 15.954996 15.956622 15.954349 15.954337 15.956299 15.954355 15.956205 15.954228 15.954139 21.398422 21.398432 20.479941 20.479919 20.497433 20.497788 20.497448 20.497824 2.248621 1.823931 2.398144 1.789727 1.703162 2.227059 1.740841 2.090563 1.908758 1.640619 1.673384 2.029583 1.710276 1.676730 1.702655 1.682364 1.961215 1.631940 1.644907 1.661526 1.512703 1.610854 1.413603 1.565751 1.553310 1.559483 1.418367 1.332715 1.126151 1.363370 1.423310 1.458134 1.133682 1.208146 1.124085 1.378599 1.358075 1.262188 1.280022 1.161219 1.250723 1.356278 1.423239 1.440273 1.346017 1.302993 1.262819 1.437397 1.857108 1.355138 1.634430 1.285445 1.331260 1.299856 1.604480 1.718771 1.462893 1.520331 1.384831 1.118460 1.436201 1.429345 1.420786 1.832750 2.311538 2.261278 1.380742 2.041084 2.229103 1.145169 1.799024 1.345854 1.712612 1.633549 2.136393 1.748630 1.739516 1.435760 2.005594 1.854355 2.462027 1.576699 2.018225 1.583399 1.821407 1.244622 1.166268 1.090413 1.265041 1.424152 1.513335 1.333669 1.206241 1.269557 1.322524 1.605150 1.388694 1.499444 1.605438 1.637901 1.388481 1.291706 1.271210 1.218835 1.763605 1.245783 1.184828 1.286600 1.353675 1.289437 1.468263 1.336511 1.395804 1.506821 1.307564 1.323500 1.442355 1.225611 1.494036 1.421803 1.470437 1.278609 1.269157 1.307344 1.665779 1.605324 1.448814 1.381010 1.161349 1.588217 1.460614 1.382558 1.524615 1.606209 1.455902 1.719925 1.403801 1.452538 1.660470 1.620603 1.589359 1.463408 1.566937 1.740233 1.540413 1.629464 1.640915 1.673672 1.461419 2.153161 1.580668 1.915321 1.683103 1.742667 1.709038 2.185725 1.736734 1.776144 2.109910 1.778503 2.128836 2.149442 1.926707 1.827312 2.249570 1.756933 2.038418 2.261378 1.878915 2.005938 2.069108 1.807187 2.164353 2.180970 1.868672 1.892267 2.153463 2.260940 2.257162 2.462240 1.979678 1.935416 1.826694 2.284358 2.166424 2.236519 2.388446 2.332632 2.056335 2.358161 1.999298 2.097014 2.019003 1.938927 1.939782 2.493772 2.425351 3.051040 2.815588 2.853468 2.653239 2.343038 2.774699 2.376663 2.195855 2.253575 2.589127 2.783400 2.682500 2.195119 2.608226 2.595281 3.044059 3.096652 3.188767 2.310993 2.244312 2.477303 2.888834 2.417236 2.734892 2.944822 2.566188 2.564594 2.566993 2.813624 2.811203 2.745954 2.578486 2.958769 2.895139 3.000630 3.024054 2.930384 2.818885 2.976150 2.991416 2.977372 3.017315 2.839811 3.102133 3.038730 2.845565 2.927893 2.931124 2.866641 2.767381 3.028583 2.735586 2.706212 2.777054 2.809100 2.800193 2.772397 2.621214 2.771310 2.849435 2.688455 2.711308 2.775388 2.858141 2.605261 2.816270 2.669585 2.874975 3.169222 2.757880 2.843718 2.822992 2.879887 3.232540 2.836621 3.158026 3.192550 2.882547 3.430708 3.098314 4.092412 3.934151 5.128425 16.529317 16.523359 16.521312 16.527644 16.559811 16.561995 34.760596 34.768681 57.411792 57.408955 57.406997 57.408858 57.407360 57.407384 57.413532 57.410096 57.403200 57.378726 57.406322 57.400525 57.402640 57.386800 57.401226 57.380216 57.397690 57.392734 57.393194 57.401289 57.381350 57.381989 80.092781 80.072517 80.069530 80.047397 105.844987 561.709105 561.728650 2.057108834925D+03 PT32453.600S Sun Feb 4 02:24:43 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S 0.74381 1.22407 0.97365 1.01218 1.08026 0.92173 1.79857 1.78912 1.80098 0.22780 0.22838 0.22761 0.86886 0.75065 0.89931 0.87027 0.66915 0.93181 0.74381 1.22406 0.97374 1.01203 1.08173 0.92234 1.79792 1.78835 1.80232 0.22776 0.22838 0.22746 0.86173 0.74167 0.91660 0.84890 0.64484 0.96031 1.13245 0.85923 0.97632 0.82053 1.29507 1.10712 1.00903 0.38718 0.23479 0.35081 1.15922 0.83102 0.81369 0.76841 0.94549 0.91956 1.19143 0.05453 0.05678 0.42991 1.15912 0.83117 0.82616 0.72159 1.05358 0.99127 1.08059 0.27746 0.13634 0.32712 1.15923 0.83104 0.83496 0.73540 0.90812 1.00030 1.17450 0.10051 0.17627 0.46966 1.15983 0.83015 0.89580 0.76750 0.85994 1.15880 0.86959 -0.02961 0.18264 0.26436 1.17427 0.81393 0.74593 0.35993 0.86222 0.91283 0.85548 0.02231 -0.18727 0.06500 1.17428 0.81381 0.74823 0.46422 0.88143 0.89361 0.86461 0.09632 -0.12295 0.11660 1.17421 0.81419 0.71811 0.68932 0.92335 0.87570 0.89506 0.24235 0.10838 0.14414 1.17433 0.81394 0.75873 0.31647 0.81975 0.95564 0.81805 0.07054 -0.05801 0.11797 1.17433 0.81415 0.75082 0.52218 0.90903 0.79758 0.89860 0.22919 0.09308 0.23326 1.17425 0.81412 0.72536 0.66067 0.86572 0.93722 0.88521 0.10622 0.21141 0.14154 1.17434 0.81421 0.73308 0.64758 0.91053 0.82926 0.88844 0.17086 0.09712 0.11564 1.17435 0.81421 0.73323 0.64219 0.91986 0.83068 0.87404 0.21277 0.13720 0.07656 1.17440 0.81406 0.76797 0.30556 0.82330 0.95629 0.79767 -0.10958 -0.19977 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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 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52 H 1S|2S|53 H 1S|2S 0.74383 1.22404 0.97398 1.01233 1.08160 0.92860 1.79875 1.78840 1.80023 0.22809 0.22887 0.22796 0.86753 0.73597 0.88627 0.89568 0.70324 0.93428 0.74383 1.22404 0.97399 1.01231 1.08198 0.92833 1.79599 1.79026 1.80111 0.22828 0.22871 0.22788 0.83267 0.75979 0.89761 0.84015 0.73795 0.95128 1.13253 0.85917 0.97714 0.84989 1.29391 1.06519 1.01391 0.41746 0.25713 0.36685 1.15910 0.83118 0.80555 0.73338 0.94067 0.95285 1.19448 0.04146 0.11297 0.39738 1.15912 0.83116 0.82625 0.72712 1.10953 0.99774 1.01532 0.37880 0.15314 0.20132 1.15923 0.83103 0.83540 0.72776 0.90547 1.01576 1.16356 0.10014 0.17709 0.45589 1.15990 0.83010 0.89947 0.78866 0.84684 1.13214 0.88252 -0.01450 0.18597 0.26032 1.17429 0.81394 0.74026 0.41438 0.83999 0.89831 0.87571 0.16386 -0.14604 -0.08901 1.17431 0.81382 0.74645 0.47903 0.83687 0.88309 0.90480 0.18661 -0.12067 -0.00802 1.17423 0.81420 0.71676 0.68357 0.92536 0.85102 0.90337 0.21718 0.08266 0.17640 1.17433 0.81396 0.75942 0.31663 0.83197 0.94857 0.81226 0.13544 -0.06811 0.04705 1.17434 0.81415 0.75009 0.53531 0.85226 0.79670 0.94852 0.23696 0.10910 0.19036 1.17428 0.81415 0.72531 0.65769 0.85970 0.91506 0.89902 0.11985 0.16749 0.17063 1.17432 0.81424 0.73465 0.63346 0.92619 0.81644 0.89718 0.19467 0.07160 0.12819 1.17432 0.81424 0.73469 0.63348 0.90434 0.83028 0.90482 0.18133 0.08172 0.13090 1.17441 0.81411 0.76686 0.31103 0.82228 0.93913 0.80334 -0.09232 -0.16297 0.16923 1.17437 0.81403 0.74903 0.55644 0.80174 0.92580 0.88818 0.20853 0.18299 0.11762 1.17433 0.81415 0.74639 0.53300 0.81904 0.90937 0.90189 0.20394 0.13158 0.11020 1.17440 0.81416 0.75218 0.52611 0.80849 0.89258 0.90544 0.22537 -0.01968 0.17278 1.17442 0.81418 0.75375 0.53351 0.80334 0.91684 0.88076 0.21286 0.09967 0.03130 1.17457 0.81416 0.79362 0.24246 0.90076 0.83358 0.73867 0.10732 0.04575 0.15433 1.17430 0.81410 0.74398 0.53676 0.91860 0.90529 0.81774 0.05203 0.13553 0.26884 1.17431 0.81406 0.74492 0.54262 0.92802 0.90124 0.80883 0.05987 0.11847 0.26033 1.17449 0.81407 0.73688 0.77069 0.92256 0.74747 0.90704 0.25889 0.10503 0.14709 1.17449 0.81407 0.73669 0.77107 0.88634 0.77552 0.91602 0.23431 0.12238 0.15278 1.17432 0.81398 0.75481 0.40934 0.90020 0.90978 0.80951 -0.12541 -0.29373 0.17298 1.17439 0.81398 0.74959 0.58235 0.92574 0.91725 0.76496 0.13704 0.12187 0.23951 1.17439 0.81395 0.75157 0.59535 0.92352 0.93181 0.75151 0.09846 0.15555 0.21314 1.17436 0.81404 0.76450 0.53315 0.92550 0.88603 0.79130 0.08007 0.19116 0.23818 0.51034 0.26064 0.51269 0.25978 0.51413 0.21398 0.50924 0.25629 0.50838 0.24781 0.49314 0.19789 0.51366 0.23781 0.51235 0.23749 0.51361 0.23909 0.51236 0.23500 0.51494 0.24410 0.51433 0.25360 0.51554 0.25707 0.51556 0.25779 0.51804 0.25090 0.51773 0.24907 0.51091 0.19531 0.51067 0.22026 0.51066 0.19376 0.51071 0.22213 0.51534 0.25811 0.51039 0.20769 0.48659 0.18580 0.51208 0.27162 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 52 53 Cl Cl O N 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 H H -0.059635 -0.056156 -0.233187 -0.169014 -0.399494 -0.371331 0.028585 0.314301 0.103714 -0.544747 0.228477 -0.407792 -0.503177 -0.390940 -0.390122 0.454893 -0.418734 -0.343904 -0.251834 -0.220628 0.194794 -0.367165 -0.352650 -0.584209 -0.583662 0.474213 -0.426661 -0.409249 -0.398290 0.229015 0.227530 0.271886 0.234468 0.243807 0.308972 0.248535 0.250158 0.247303 0.252638 0.240952 0.232065 0.227389 0.226650 0.231069 0.233204 0.293779 0.269072 0.295577 0.267164 0.226546 0.281916 0.327611 0.216298 0.00000 -1.13468045e+00 2.51159766e+00 -1.93333134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8841 6.3838 -0.4914 7.0223 -169.0593 -210.1920 -177.3592 -13.0057 11.6752 -11.9473 16.4775 -24.6552 8.1776 -13.0057 11.6752 -11.9473 -578.0758 150.9844 18.5734 -225.5246 13.4662 -94.2019 -139.5456 28.7273 15.0643 63.0829 -25655.5654 -6199.3246 -1003.6151 1006.5980 168.0640 459.1034 -402.7739 -221.2080 -306.8782 -6018.8147 -4052.1215 -1121.9411 -300.6274 -84.0124 174.2323 0 -2065.3957382 4.101E-9 6.263E-6 12.2506547,-18.3305303,6.0798756,-9.6694496,8.6802582,-8.882532 C01 [X(C22H24Cl2N4O1)] -1.1346805 2.5115977 -0.1933331 @ 0.000003367 0.000008160 0.000001930 0.000001616 -0.000003256 -0.000006359 0.000006201 -0.000018196 -0.000004192 0.000006175 -0.000003813 -0.000009028 0.000005528 -0.000001720 0.000012799 -0.000021852 0.000005419 -0.000003951 0.000014587 -0.000000371 -0.000003068 -0.000024032 -0.000002902 0.000006589 0.000002025 0.000005018 0.000001903 -0.000000566 0.000013502 0.000002869 -0.000008112 0.000009154 -0.000007013 0.000024110 -0.000008390 -0.000004485 -0.000003197 -0.000011866 0.000007690 0.000011928 0.000010915 0.000004444 -0.000004406 0.000010110 -0.000010961 -0.000003933 0.000001510 0.000005121 -0.000000652 -0.000009085 -0.000000260 0.000004922 -0.000006125 -0.000002938 0.000004038 0.000000866 0.000004813 0.000002332 -0.000003520 0.000006836 -0.000008575 0.000017137 -0.000001554 -0.000004852 -0.000002241 -0.000004975 -0.000008331 -0.000001757 -0.000005420 -0.000010361 -0.000015527 -0.000003280 0.000003838 -0.000005263 0.000004253 -0.000003788 0.000003785 0.000004303 0.000001924 -0.000003574 -0.000001821 0.000003809 -0.000002821 -0.000000437 0.000002374 0.000000081 -0.000008141 0.000005248 -0.000004643 0.000001024 -0.000000445 0.000002059 0.000002147 -0.000004612 0.000007028 0.000002356 0.000006539 0.000000149 -0.000005198 0.000003080 0.000004159 -0.000002531 -0.000009838 0.000005909 0.000003606 0.000000729 0.000001239 -0.000001381 -0.000001904 -0.000005750 -0.000003286 0.000000631 -0.000002969 -0.000001474 -0.000004209 0.000002594 -0.000004040 0.000000138 -0.000001818 0.000002465 -0.000001367 0.000003133 0.000005319 0.000001288 -0.000001928 0.000001359 0.000000029 0.000001016 0.000002167 0.000001403 0.000000340 0.000002164 -0.000000862 0.000001538 -0.000002529 0.000001085 0.000003500 0.000001828 0.000001307 0.000001381 0.000000728 0.000003356 -0.000002803 -0.000001913 -0.000000589 -0.000001227 -0.000002741 -0.000001247 0.000000599 0.000002217 -0.000001367 0.000000648 -0.000001788 0.000005440 0.000000138 0.000009771 0.000000048 0.000000481 0.000004063 407.1675999999997 AuxInfo=1/0/N:19,20,17,18,27,28,10,22,23,13,24,25,14,15,29,12,26,8,16,9,11,21,1,2,5,7,6,4,3/E:(5,6)(8,9)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2,29.1/rA:53ClClO1NNNN2C3C3CC3C3CCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s5s9;s5s8;s10;s4;s4;s4;s9;s11;s17;s18s19;s3s6s13;s16;s16;s1s14;s2s15;;s22s26;s23s26;s7s26;s10;s10;s12;s13;s13;s5;s14;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s27;s28;s6;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000249149 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H24Cl2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.1675999999997 0 1 AuxInfo=1/0/N:19,20,17,18,27,28,10,22,23,13,24,25,14,15,29,12,26,8,16,9,11,21,1,2,5,7,6,4,3/E:(5,6)(8,9)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2,29.1/rA:53ClClO1NNNN2C3C3CC3C3CCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s5s9;s5s8;s10;s4;s4;s4;s9;s11;s17;s18s19;s3s6s13;s16;s16;s1s14;s2s15;;s22s26;s23s26;s7s26;s10;s10;s12;s13;s13;s5;s14;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s27;s28;s6;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22128.inp" -scrdir="/scratch/" chk=000249149-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 000249149 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 35 35 16 14 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 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 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 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 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| 0.000188 0.000047 0.086127 0.023670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.093820e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2744.6181393942 354 816 354 113 113 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 53 53 53 1.00e+00 60 F C22H24Cl2N4O 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 0 0 407.1675999999997 AuxInfo=1/0/N:19,20,17,18,27,28,10,22,23,13,24,25,14,15,29,12,26,8,16,9,11,21,1,2,5,7,6,4,3/E:(5,6)(8,9)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2,29.1/rA:53ClClO1NNNN2C3C3CC3C3CCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s5s9;s5s8;s10;s4;s4;s4;s9;s11;s17;s18s19;s3s6s13;s16;s16;s1s14;s2s15;;s22s26;s23s26;s7s26;s10;s10;s12;s13;s13;s5;s14;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s27;s28;s6;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1964570 0.0504216 0.0420641 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= 26565 NPrTT= 133034 LenC2= 19333 LenP2D= 57186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.14D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 326 326 326 326 326 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2064.95900540769 -2064.35357198280 0.605433424888 -2064.71010150750 -0.356529524692 -2065.13562683534 -0.425525327842 -2065.34386384457 -0.208237009235 -2065.38181782244 -0.037953977872 -2065.39372163888 -0.011903816433 -2065.39537341390 -0.001651775020 -2065.39552602758 -0.000152613680 -2065.39556513579 -0.000039108216 -2065.39565931546 -0.000094179662 -2065.39566851372 -0.000009198261 -2065.39566367454 0.000004839178 -2065.39567193363 -0.000008259090 -2065.39567216824 -0.000000234613 -2065.39567217900 -0.000000010755 -2065.39567217961 -0.000000000618 -2065.39567217963 -0.000000000013 -2065.39567217969 -0.000000000062 -2065.39567218 19 2.057109034147e+03 -1.033974662839e+04 3.472623782672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399436 IEndB= 399436 NGot= 939524096 MDV= 939266971 LenX= 939266971 LenY= 939141214 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523208 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.72D-14 1.00D-09 XBig12= 1.17D+03 2.90D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.72D-14 1.00D-09 XBig12= 3.48D+02 4.91D+00. 159 vectors produced by pass 2 Test12= 2.72D-14 1.00D-09 XBig12= 1.19D+00 6.58D-02. 159 vectors produced by pass 3 Test12= 2.72D-14 1.00D-09 XBig12= 9.53D-04 2.04D-03. 113 vectors produced by pass 4 Test12= 2.72D-14 1.00D-09 XBig12= 1.14D-07 2.73D-05. 11 vectors produced by pass 5 Test12= 2.72D-14 1.00D-09 XBig12= 9.68D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 2.72D-14 1.00D-09 XBig12= 2.84D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 763 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.502 57.677 343.391 33.010 14.934 196.434 741.250 155.165 691.758 94.574 46.481 387.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9478.100S Sun Feb 4 03:04:37 2018 -100.69631 -100.69408 -18.72406 -14.06016 -14.04816 -14.04600 -14.02918 -9.99276 -9.96720 -9.96532 -9.96153 -9.96140 -9.96048 -9.95337 -9.94773 -9.93410 -9.92044 -9.91965 -9.91787 -9.91748 -9.91525 -9.91465 -9.91254 -9.91203 -9.91063 -9.90990 -9.90927 -9.90877 -9.90521 -9.17491 -9.17267 -7.00059 -6.99839 -6.98713 -6.98687 -6.98489 -6.98461 -0.95031 -0.91382 -0.90478 -0.89209 -0.78908 -0.78351 -0.77776 -0.77542 -0.76402 -0.74325 -0.70578 -0.70393 -0.69346 -0.68183 -0.67830 -0.66297 -0.64775 -0.61199 -0.59526 -0.59139 -0.57867 -0.56148 -0.55662 -0.54817 -0.52965 -0.52386 -0.51484 -0.50110 -0.49709 -0.47966 -0.45957 -0.45262 -0.43909 -0.43720 -0.43585 -0.43081 -0.41860 -0.41682 -0.40875 -0.39886 -0.39833 -0.39457 -0.39066 -0.38891 -0.38352 -0.37854 -0.37710 -0.37201 -0.36745 -0.36506 -0.35835 -0.35185 -0.34538 -0.33922 -0.33655 -0.33305 -0.33064 -0.32829 -0.31817 -0.30947 -0.30415 -0.30222 -0.29584 -0.27225 -0.26432 -0.26177 -0.26054 -0.25978 -0.25866 -0.23179 -0.22419 -0.21664 -0.21307 -0.19713 -0.18754 -0.17092 -0.07348 -0.06086 -0.04578 -0.03947 -0.02910 -0.02657 -0.01020 0.00364 0.01654 0.03613 0.06106 0.06399 0.07458 0.07801 0.08199 0.08693 0.08814 0.09272 0.10032 0.10185 0.10606 0.10695 0.11097 0.11299 0.11484 0.11687 0.12175 0.12679 0.13469 0.14173 0.14402 0.14833 0.15164 0.15722 0.16036 0.16476 0.16969 0.17264 0.17541 0.17752 0.18141 0.18850 0.19375 0.20026 0.20056 0.21035 0.21383 0.22403 0.22464 0.22923 0.23105 0.23678 0.23931 0.24688 0.25018 0.25771 0.26195 0.27065 0.27483 0.27566 0.27917 0.28618 0.28808 0.29462 0.29626 0.29790 0.30913 0.31743 0.32082 0.32350 0.32667 0.32947 0.33201 0.33983 0.34312 0.34650 0.34958 0.35304 0.35403 0.35868 0.36045 0.36464 0.36833 0.36889 0.37646 0.37722 0.38706 0.39160 0.39643 0.39770 0.40027 0.40452 0.40731 0.41206 0.41769 0.42124 0.42736 0.43162 0.43721 0.44597 0.44736 0.45366 0.45545 0.46531 0.46715 0.46901 0.48450 0.49254 0.49706 0.50655 0.51652 0.51833 0.52313 0.53597 0.54447 0.54639 0.55796 0.56507 0.58610 0.58728 0.60540 0.60863 0.61705 0.61937 0.62400 0.63094 0.63687 0.64270 0.65237 0.65541 0.67313 0.67787 0.68314 0.69133 0.69801 0.70089 0.70679 0.70939 0.71980 0.73690 0.74973 0.75305 0.75945 0.78609 0.80542 0.81535 0.81753 0.82093 0.82889 0.86378 0.86679 0.87167 0.88512 0.89933 0.90017 0.90384 0.90861 0.92772 0.94024 0.94590 0.95239 0.95519 0.95923 0.97167 0.98463 0.98604 1.00130 1.01685 1.02672 1.02824 1.03897 1.04356 1.07079 1.07811 1.08554 1.09896 1.10888 1.12096 1.12646 1.13272 1.14222 1.15413 1.15620 1.16927 1.20093 1.20388 1.21385 1.24285 1.25332 1.26120 1.27876 1.30010 1.30547 1.32792 1.35819 1.40560 1.42326 1.44280 1.45478 1.47170 1.49245 1.53398 1.55998 1.69276 5.89653 5.89773 5.90002 5.90273 5.91612 5.91851 8.65131 8.66727 22.29285 22.30553 22.43407 22.47016 22.48127 22.50353 22.53962 22.56138 22.56845 22.57028 22.57289 22.60334 22.60662 22.60873 22.64426 22.66178 22.67052 22.68287 22.73638 22.74818 22.78097 22.79008 31.44695 31.48255 31.53497 31.55053 41.56640 217.52476 217.54286 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 52 53 Cl Cl O N 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 H H -0.059637 -0.056155 -0.233205 -0.169103 -0.399582 -0.371340 0.028618 0.314441 0.103547 -0.544694 0.228766 -0.407840 -0.503261 -0.391051 -0.389953 0.454934 -0.418739 -0.344065 -0.251827 -0.220663 0.194861 -0.367119 -0.352651 -0.584149 -0.583644 0.474177 -0.426681 -0.409239 -0.398309 0.229001 0.227532 0.271882 0.234497 0.243817 0.308980 0.248560 0.250191 0.247263 0.252605 0.240966 0.232080 0.227400 0.226665 0.231062 0.233169 0.293775 0.269052 0.295571 0.267139 0.226550 0.281906 0.327585 0.216314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O N 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 -0.059637 -0.056155 -0.233205 -0.169103 -0.090602 -0.043755 0.028618 0.314441 0.103547 -0.088161 0.228766 -0.135958 -0.024948 0.107700 0.109915 0.454934 -0.177773 -0.111986 -0.024427 0.006002 0.194861 -0.136057 -0.119482 -0.021321 -0.020935 0.474177 -0.200131 -0.127332 -0.181996 0.00000 -1.32444116e+00 2.38597489e+00 -4.30581985e-01 4.54502230e+02 5.76774349e+01 3.43391222e+02 3.30100479e+01 1.49342796e+01 1.96434429e+02 -8.5496 -3.6644 -1.8503 -0.0010 -0.0008 0.0016 7.5835 14.2087 15.2821 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4816 14.1202 15.2458 22.7522 27.4251 28.8142 38.5106 50.7610 59.2862 65.3754 89.9260 97.5500 121.1993 129.1909 148.2301 180.1433 186.8250 199.9130 207.6721 214.8924 225.2649 234.6677 239.7508 262.3547 292.0894 298.6834 342.0001 347.6957 401.6730 408.8013 422.2664 426.0393 440.7446 456.4194 489.6458 522.9485 527.2918 539.4062 543.0094 550.4935 561.7224 575.4080 592.3383 624.6225 636.2245 652.0317 668.2277 692.6508 694.4580 695.3801 735.2818 737.2415 752.6581 753.3882 762.7163 782.2017 789.0324 801.8002 808.5847 833.3481 835.0597 854.6519 865.2255 874.8927 926.1721 929.0052 937.4689 951.6229 958.4471 976.5294 978.0981 987.2951 997.2982 998.4912 1000.4537 1012.0576 1034.1693 1035.1518 1040.8170 1066.4720 1075.5404 1099.1611 1118.7789 1134.0961 1137.1359 1157.5612 1171.9943 1179.7227 1186.4661 1200.7578 1220.0885 1235.9147 1251.4176 1254.1981 1255.6960 1257.0748 1264.4109 1275.8954 1291.1244 1295.3621 1307.1647 1320.0244 1333.6232 1343.6004 1350.6830 1351.6595 1354.0160 1377.0546 1388.5023 1392.6800 1422.4201 1438.4128 1446.3257 1457.7049 1458.8354 1459.1948 1472.3772 1481.4068 1482.7439 1501.1683 1506.7665 1523.2450 1550.9715 1551.4278 1582.4402 1585.5047 1625.9100 1629.4854 1633.5436 2969.0420 2984.2508 2989.9558 3013.5372 3018.9567 3041.0471 3062.5038 3063.5733 3069.3066 3069.8490 3075.6011 3116.8582 3126.6919 3133.3698 3144.4833 3147.3982 3147.7561 3148.5971 3158.0101 3165.3305 3166.1580 3220.5045 3333.6363 3608.4890 7.9264 5.6454 7.2887 6.6998 12.4763 9.2379 7.5226 5.9497 6.2013 4.0720 4.5697 3.4768 3.8419 2.6261 3.3818 5.1026 6.3210 4.5251 4.6559 4.0303 5.6415 2.7220 4.4598 3.2897 4.1153 4.9113 5.4076 5.0359 3.5365 4.0715 2.8625 3.1487 3.6446 4.0018 3.2459 3.0951 1.5890 2.8777 2.8994 5.2477 4.8112 2.8181 4.0432 3.6864 5.4462 4.6743 6.1700 1.3813 2.7934 5.0491 3.9681 3.7343 2.9701 1.6260 3.7326 1.1266 1.1847 1.4039 1.3527 1.5366 4.7400 1.4381 4.5963 2.5004 3.0379 1.4022 1.3758 2.7742 1.5222 1.3105 2.5839 1.3505 2.7942 1.4603 3.2646 2.1695 4.1725 2.3245 2.0324 5.3685 3.8082 1.6385 1.5201 1.4387 1.3858 1.1879 1.1006 1.6286 1.9557 1.1491 2.1378 2.4824 1.5474 1.4404 1.2123 1.1938 1.6405 1.3307 1.1895 2.2838 1.4570 1.5251 1.4270 1.6689 1.3118 1.4075 1.7171 3.5769 1.8831 5.0983 2.2698 3.6185 1.0865 3.8101 1.1021 1.0975 1.1415 2.8703 1.0914 1.2183 1.6008 2.5998 5.7425 6.1639 5.9522 5.1732 6.5307 6.8671 6.9787 1.0870 1.0630 1.0662 1.0601 1.0609 1.0975 1.0575 1.0590 1.0956 1.1017 1.1035 1.0890 1.0852 1.0892 1.0893 1.0952 1.1097 1.1117 1.0934 1.1001 1.0963 1.0981 1.0773 1.0810 0.0002 0.0007 0.0010 0.0020 0.0055 0.0045 0.0066 0.0090 0.0128 0.0103 0.0218 0.0195 0.0333 0.0258 0.0438 0.0976 0.1300 0.1066 0.1183 0.1097 0.1687 0.0883 0.1510 0.1334 0.2069 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