Gaussian 09 GINC-KIMIK2123 CBGUSER 000052925 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 413.1489999999997 0 1 AuxInfo=1/0/N:11,12,19,28,29,26,27,22,18,21,14,9,23,24,17,25,15,16,10,20,13,1,2,7,6,8,4,5,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,27.1,28.1,29.1/rA:52ClClO1O1O1NNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s9;s3s6s10;s6;s8;s4s8s14;s15;s15;s8;s5s17;s17;s18;s1s21s22;s20;s2s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s7;s14;s14;s18;s19;s19;s19;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18483.inp" -scrdir="/scratch/" chk=000052925.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052925 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 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 17 17 18 18 19 19 19 20 21 21 22 22 24 24 25 26 26 27 27 28 28 29 23 25 13 16 20 13 14 38 10 39 40 15 16 19 10 11 12 30 13 31 32 33 34 35 36 37 16 41 42 17 18 20 21 22 43 44 45 46 24 23 47 23 48 25 26 27 28 49 29 50 29 51 52 1.7209 1.7271 1.23 1.2337 1.2382 1.3872 1.4446 1.0155 1.4649 1.0193 1.0189 1.4492 1.4131 1.4713 1.547 1.5317 1.5328 1.0977 1.5281 1.097 1.0952 1.095 1.0955 1.0957 1.0947 1.0944 1.5221 1.0929 1.0924 1.3692 1.3706 1.4577 1.3948 1.3948 1.0855 1.0928 1.0937 1.0937 1.4924 1.3949 1.0874 1.395 1.087 1.3772 1.379 1.3949 1.3949 1.0861 1.3949 1.0871 1.3946 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 10 10 39 15 15 16 10 10 10 11 11 12 7 7 7 9 9 13 9 9 9 32 32 33 9 9 9 35 35 36 3 3 6 6 6 6 16 16 41 8 8 17 4 4 8 15 15 20 15 15 22 8 8 8 44 44 45 5 5 17 17 17 23 18 18 23 1 1 21 20 20 25 2 2 24 24 24 28 25 25 29 26 26 29 27 27 28 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 29 29 29 14 38 38 39 40 40 16 19 19 11 12 30 12 30 30 9 13 31 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 6 10 10 16 41 42 41 42 42 17 18 18 8 14 14 20 21 21 22 43 43 44 45 46 45 46 46 17 24 24 23 47 47 23 48 48 21 22 22 25 26 26 24 27 27 28 49 49 29 50 50 29 51 51 28 52 52 122.8414 119.5037 117.5641 109.7702 110.3357 106.3951 118.9646 118.954 122.0814 111.8291 113.9873 108.007 109.7186 106.372 106.4867 111.2611 106.9317 108.2898 113.2362 109.3263 107.6114 110.771 111.8245 110.6217 108.1873 107.6171 107.6591 110.3724 111.8842 111.4138 107.4195 107.2952 108.2586 124.6572 122.8112 112.53 110.0866 106.3011 108.5698 110.3338 110.9924 110.4341 119.1577 117.117 123.7252 124.8533 119.5701 115.5419 123.2067 118.1578 118.6355 118.1186 122.0588 119.8226 110.5722 108.7255 109.1921 109.2267 109.2793 109.8327 120.1433 117.5642 122.2925 120.0008 121.114 118.877 120.0071 119.1858 120.8071 120.0404 119.9691 119.9904 120.731 116.8039 122.4651 122.6898 118.5317 118.7784 118.7503 121.9432 119.3049 120.004 120.92 119.076 119.9949 119.9993 120.0057 120.0074 120.0043 119.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 38 38 13 13 13 38 38 38 39 39 39 40 40 40 16 16 19 19 15 15 19 19 15 15 15 16 16 16 11 11 11 12 12 12 30 30 30 10 10 10 12 12 12 30 30 30 10 10 10 11 11 11 30 30 30 7 7 9 9 31 31 6 6 41 41 42 42 8 8 18 18 8 8 17 17 15 15 21 21 15 15 20 20 15 15 43 43 5 5 17 17 17 17 47 47 18 18 48 48 20 20 26 26 20 20 25 25 2 2 24 24 24 24 49 49 25 25 50 50 26 26 51 51 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 19 19 19 19 19 19 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 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 3 10 3 10 16 41 42 16 41 42 9 13 31 9 13 31 17 18 17 18 4 14 4 14 44 45 46 44 45 46 7 13 31 7 13 31 7 13 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 6 3 6 3 6 4 8 4 8 4 8 20 21 20 21 22 43 22 43 5 24 5 24 23 47 23 47 23 48 23 48 25 26 25 26 1 22 1 22 1 21 1 21 2 27 2 27 28 49 28 49 29 50 29 50 29 51 29 51 28 52 28 52 27 52 27 52 -0.0181 -179.5623 176.4293 -3.1148 90.0102 -150.4892 -31.6747 -86.5022 32.9984 151.813 177.8091 -58.0679 57.6357 -65.2489 58.8741 174.5777 90.0028 -89.9874 -90.0051 90.0047 -179.9969 2.1625 0.0113 -177.8293 176.9991 -63.092 56.7303 -3.0091 116.8998 -123.2779 -62.9648 176.5613 56.5939 62.2087 -58.2653 -178.2327 -179.6755 59.8505 -60.1169 -54.2065 66.5563 -173.4539 178.2919 -60.9452 59.0445 63.4883 -175.7488 -55.7591 175.1275 -65.3147 56.0311 -58.5861 60.9718 -177.6825 56.1442 175.7021 -62.9522 -4.2766 175.2773 118.6262 -61.82 -120.4322 59.1216 0.0001 177.9628 -117.016 60.9466 120.2324 -61.8049 0.0203 -179.9926 -179.9901 -0.003 -179.9935 -0.0509 0.0167 179.9594 -29.9981 149.9782 150.0148 -30.0088 -0.006 178.9438 179.9817 -1.0685 -0.0215 179.9844 -179.9654 0.0404 -59.9994 119.917 120.0237 -60.0599 -179.9516 0.0008 1.0752 -178.9724 179.9656 0.0132 -0.0403 -179.9927 -0.1044 179.912 179.9841 0.0005 -179.9273 -0.3896 -0.0125 179.5252 -179.9739 0.0153 0.0104 179.9996 0.0136 179.8975 -179.5366 0.3473 -0.0091 -179.9859 -179.9985 0.0247 -0.0031 179.9737 -179.8869 0.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 312 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 52 52 52 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= 26106 NPrTT= 130981 LenC2= 20835 LenP2D= 61866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.75D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00161 0.00337 0.00346 0.00377 0.00464 0.00652 0.00716 0.00883 0.01044 0.01108 0.01334 0.01514 0.01769 0.01887 0.01987 0.02023 0.02139 0.02146 0.02156 0.02157 0.02157 0.02158 0.02159 0.02173 0.02207 0.02225 0.02273 0.02285 0.02293 0.02338 0.02401 0.02499 0.03196 0.03617 0.03713 0.04089 0.04306 0.04648 0.04769 0.04983 0.05377 0.05438 0.05467 0.05494 0.05652 0.05731 0.06292 0.06683 0.07320 0.07660 0.09501 0.13246 0.13877 0.15504 0.15797 0.15905 0.15967 0.15998 0.16000 0.16000 0.16000 0.16002 0.16004 0.16005 0.16009 0.16017 0.16035 0.16072 0.16099 0.16165 0.16266 0.16710 0.17089 0.18045 0.18616 0.20386 0.21920 0.22059 0.22559 0.22865 0.23098 0.23790 0.24348 0.24540 0.24624 0.24860 0.24972 0.24999 0.25032 0.25107 0.25248 0.25337 0.25782 0.26584 0.27707 0.28309 0.29221 0.29348 0.29484 0.30246 0.32222 0.33119 0.33133 0.33918 0.34001 0.34156 0.34207 0.34237 0.34262 0.34293 0.34339 0.34369 0.34398 0.34478 0.34494 0.34906 0.35058 0.35152 0.35159 0.35212 0.35264 0.35305 0.35346 0.35624 0.36419 0.36937 0.37766 0.38852 0.39726 0.42537 0.42862 0.43182 0.43628 0.43890 0.44438 0.44835 0.45379 0.46377 0.46440 0.46515 0.46868 0.48410 0.49159 0.49288 0.50906 0.54569 0.84052 0.87379 0.90614 RFO step: Lambda=-1.90771879D-07. 1 2 3 0.00180186 0.00000216 0.00000000 0.00000148 0.00000025 0.00000025 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 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 3.43553 3.43187 2.41014 2.40018 2.38812 2.59636 2.75818 1.94049 2.78638 1.93765 1.94652 2.72905 2.62993 2.79330 2.97178 2.91759 2.92002 2.10003 2.93607 2.09534 2.09245 2.08717 2.08983 2.08925 2.08847 2.08879 2.89759 2.09001 2.09507 2.70085 2.67153 2.85829 2.68220 2.66796 2.06941 2.08094 2.08739 2.09101 2.84590 2.65666 2.06705 2.66053 2.06655 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2.79329 2.97202 2.91759 2.91998 2.09998 2.93605 2.09536 2.09248 2.08718 2.08981 2.08925 2.08848 2.08882 2.89750 2.09013 2.09498 2.70088 2.67151 2.85832 2.68216 2.66794 2.06942 2.08095 2.08743 2.09097 2.84596 2.65663 2.06706 2.66053 2.06654 2.68632 2.69334 2.66248 2.66168 2.06969 2.66947 2.06682 2.67122 2.06815 2.06916 2.12696 2.14348 2.01244 1.97339 1.92228 1.92602 2.14589 2.05004 2.08615 1.91232 1.94507 1.87245 1.93862 1.89829 1.89526 1.94698 1.93357 1.89833 1.92176 1.86537 1.89574 1.94677 1.90657 1.93679 1.88927 1.88363 1.89962 1.92811 1.91765 1.95529 1.88507 1.88901 1.88680 2.12762 2.12630 2.02896 1.88987 1.92075 1.94485 1.95659 1.89356 1.85872 2.12930 2.06562 2.08608 2.13217 2.11606 2.03483 2.12283 2.08032 2.07605 2.11762 2.07200 2.09357 1.87726 1.92879 1.93518 1.91578 1.90024 1.90622 2.09601 2.12619 2.06098 2.09163 2.09410 2.09711 2.06594 2.11016 2.10707 2.07737 2.08145 2.12437 2.15845 2.07257 2.04971 2.12437 2.03644 2.12161 2.12254 2.07078 2.08969 2.08974 2.08677 2.10667 2.08717 2.09532 2.10070 2.09536 2.08494 2.10288 -0.01230 3.10325 -3.12577 -0.01022 -2.98513 -0.84099 1.21684 0.13032 2.27446 -1.95089 2.50882 -1.62680 0.45565 -1.61061 0.53695 2.61939 1.72858 -1.48445 -1.36217 1.70798 3.11146 -0.04728 -0.08199 3.04247 -3.06289 -0.97185 1.14443 0.12773 2.21878 -1.94813 -1.14222 2.98669 0.93072 1.01049 -1.14378 3.08343 3.08300 0.92872 -1.12725 -1.08833 0.99950 3.09395 3.03835 -1.15700 0.93744 0.95345 3.04129 -1.14745 3.10730 -1.09780 0.99977 -1.03822 1.03987 3.13743 1.04848 3.12657 -1.05905 -0.35110 2.81652 1.81098 -1.30459 -2.43510 0.73251 -0.07048 3.08809 -2.19270 0.96587 2.04280 -1.08182 -0.16592 3.07251 3.04793 0.00318 -3.09745 0.04418 -0.02548 3.11615 -0.62017 2.51789 2.42481 -0.72031 0.01774 3.13118 -3.02963 0.08381 0.02608 -3.12099 -3.11555 0.02056 -0.61307 2.45114 2.53212 -0.68686 3.12560 -0.01728 0.01221 -3.13067 3.13577 -0.00454 -0.00035 -3.14066 -0.12456 3.06038 3.09348 -0.00477 -3.04883 0.07254 0.02021 3.14157 -3.11318 0.02620 -0.01285 3.12653 -0.01780 3.12475 -3.13895 0.00360 0.01554 -3.13179 -3.12382 0.01204 -0.00049 -3.13629 3.14014 0.00434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.009063 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.975319e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 17 17 18 18 19 19 19 20 21 21 22 22 24 24 25 26 26 27 27 28 28 29 23 25 13 16 20 13 14 38 10 39 40 15 16 19 10 11 12 30 13 31 32 33 34 35 36 37 16 41 42 17 18 20 21 22 43 44 45 46 24 23 47 23 48 25 26 27 28 49 29 50 29 51 52 1.818 1.8161 1.2754 1.2701 1.2637 1.3739 1.4596 1.0269 1.4745 1.0254 1.0301 1.4442 1.3917 1.4781 1.5726 1.5439 1.5452 1.1113 1.5537 1.1088 1.1073 1.1045 1.1059 1.1056 1.1052 1.1053 1.5333 1.106 1.1087 1.4292 1.4137 1.5125 1.4194 1.4118 1.0951 1.1012 1.1046 1.1065 1.506 1.4058 1.0938 1.4079 1.0936 1.4216 1.4253 1.4089 1.4085 1.0952 1.4126 1.0937 1.4135 1.0944 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 10 10 39 15 15 16 10 10 10 11 11 12 7 7 7 9 9 13 9 9 9 32 32 33 9 9 9 35 35 36 3 3 6 6 6 6 16 16 41 8 8 17 4 4 8 15 15 20 15 15 22 8 8 8 44 44 45 5 5 17 17 17 23 18 18 23 1 1 21 20 20 25 2 2 24 24 24 28 25 25 29 26 26 29 27 27 28 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 29 29 29 14 38 38 39 40 40 16 19 19 11 12 30 12 30 30 9 13 31 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 6 10 10 16 41 42 41 42 42 17 18 18 8 14 14 20 21 21 22 43 43 44 45 46 45 46 46 17 24 24 23 47 47 23 48 48 21 22 22 25 26 26 24 27 27 28 49 49 29 50 50 29 51 51 28 52 52 121.8541 122.8131 115.3137 113.0617 110.1422 110.3609 122.9508 117.4628 119.5211 109.564 111.4584 107.2702 111.0793 108.7642 108.5877 111.5544 110.7888 108.7551 110.1166 106.8795 108.6147 111.5367 109.2368 110.9737 108.2528 107.924 108.8377 110.4724 109.8805 112.026 108.0051 108.2368 108.0998 121.9047 121.837 116.2414 108.279 110.0506 111.4428 112.1197 108.4646 106.5022 121.9919 118.3603 119.5226 122.1673 121.2464 116.5793 121.6301 119.1951 118.9426 121.3298 118.7197 119.9505 107.561 110.5051 110.887 109.7722 108.8636 109.2188 120.0836 121.8236 118.0926 119.8411 119.9847 120.1541 118.3723 120.9022 120.7247 119.025 119.26 121.715 123.6718 118.7466 117.4407 121.7211 116.6795 121.5557 121.6134 118.6449 119.7315 119.735 119.5619 120.703 119.5847 120.0543 120.3609 120.0565 119.4577 120.4851 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 38 38 13 13 13 38 38 38 39 39 39 40 40 40 16 16 19 19 15 15 19 19 15 15 15 16 16 16 11 11 11 12 12 12 30 30 30 10 10 10 12 12 12 30 30 30 10 10 10 11 11 11 30 30 30 7 7 9 9 31 31 6 6 41 41 42 42 8 8 18 18 8 8 17 17 15 15 21 21 15 15 20 20 15 15 43 43 5 5 17 17 17 17 47 47 18 18 48 48 20 20 26 26 20 20 25 25 2 2 24 24 24 24 49 49 25 25 50 50 26 26 51 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 19 19 19 19 19 19 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 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 3 10 3 10 16 41 42 16 41 42 9 13 31 9 13 31 17 18 17 18 4 14 4 14 44 45 46 44 45 46 7 13 31 7 13 31 7 13 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 6 3 6 3 6 4 8 4 8 4 8 20 21 20 21 22 43 22 43 5 24 5 24 23 47 23 47 23 48 23 48 25 26 25 26 1 22 1 22 1 21 1 21 2 27 2 27 28 49 28 49 29 50 29 50 29 51 29 51 28 52 28 52 27 52 27 -0.7411 177.7925 -179.0784 -0.5448 -170.9241 -48.057 69.8611 7.5301 130.3972 -111.6847 143.8882 -93.0527 26.2541 -92.129 30.9301 150.2369 99.0513 -85.038 -77.992 97.9187 178.2225 -2.732 -4.7925 174.253 -175.3618 -55.5486 65.7084 7.4894 127.3026 -111.4405 -65.5626 170.9959 53.196 57.7915 -65.65 176.5501 176.5338 53.0923 -64.7076 -62.3666 57.2601 177.2612 174.056 -66.3173 53.6838 54.6009 174.2276 -65.7712 177.9673 -62.9645 57.2117 -59.5454 59.5228 179.6991 60.0151 179.0833 -60.7404 -20.2159 161.2494 103.6708 -74.8639 -139.6072 41.8582 -4.0205 176.9246 -125.6223 55.3228 117.0564 -61.9985 -9.5657 176.0306 174.5698 0.1661 -177.4667 2.5231 -1.4523 178.5375 -35.547 144.2649 138.8704 -41.3176 1.0277 179.4039 -173.5278 4.8485 1.4997 -178.8207 -178.49 1.1897 -35.1133 140.4552 145.0782 -39.3533 179.0785 -0.9879 0.705 -179.3614 179.6631 -0.2704 -0.0172 -179.9506 -7.1309 175.352 177.2469 -0.2702 -174.6915 4.1446 1.1535 179.9896 -178.3724 1.5034 -0.736 179.1399 -1.0172 179.0397 -179.8409 0.216 0.8881 -179.4389 -178.9863 0.6867 -0.0274 -179.697 179.9155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 413.1489999999997 AuxInfo=1/0/N:11,12,19,28,29,26,27,22,18,21,14,9,23,24,17,25,15,16,10,20,13,1,2,7,6,8,4,5,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,27.1,28.1,29.1/rA:52ClClO1O1O1NNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s9;s3s6s10;s6;s8;s4s8s14;s15;s15;s8;s5s17;s17;s18;s1s21s22;s20;s2s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s7;s14;s14;s18;s19;s19;s19;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1853466 0.0856045 0.0744673 -14.03189 -14.01080 -13.94762 -10.00291 -9.99328 -9.98915 -9.97585 -9.97447 -9.97231 -9.94681 -9.94630 -9.94528 -9.94129 -9.93506 -9.93405 -9.92926 -9.92846 -9.92697 -9.92652 -9.92321 -9.91557 -9.89764 -9.87128 -9.86353 -9.21161 -9.19308 -7.03704 -7.02349 -7.02279 -7.01871 -7.00508 -7.00399 -0.98573 -0.96017 -0.95024 -0.87997 -0.85448 -0.84428 -0.84037 -0.80166 -0.79747 -0.78860 -0.74575 -0.71750 -0.71048 -0.70014 -0.68682 -0.68368 -0.64038 -0.62639 -0.60707 -0.60257 -0.59467 -0.58159 -0.56979 -0.54259 -0.52946 -0.51363 -0.50048 -0.49284 -0.47745 -0.47665 -0.45675 -0.45226 -0.44901 -0.44295 -0.44107 -0.43423 -0.42581 -0.41742 -0.40944 -0.40591 -0.40236 -0.39467 -0.38978 -0.38714 -0.38281 -0.37797 -0.37101 -0.36847 -0.36386 -0.36153 -0.35831 -0.35571 -0.34577 -0.34244 -0.33817 -0.33471 -0.32667 -0.32358 -0.32142 -0.31744 -0.31295 -0.30821 -0.29546 -0.28669 -0.27830 -0.27782 -0.27530 -0.27252 -0.25519 -0.25033 -0.23257 -0.22355 -0.21131 -0.20171 -0.19719 -0.19209 -0.16278 -0.11628 -0.07695 -0.06439 -0.05725 -0.02326 -0.01132 -0.00201 0.00082 0.01188 0.05024 0.06659 0.07513 0.07918 0.08031 0.08648 0.09277 0.10085 0.10952 0.11265 0.12021 0.12237 0.12661 0.12841 0.13108 0.13353 0.13957 0.14239 0.14321 0.14975 0.15280 0.15994 0.16373 0.16894 0.17251 0.17282 0.17678 0.18205 0.18477 0.19052 0.19386 0.20119 0.20592 0.21019 0.21270 0.21876 0.22121 0.22934 0.23264 0.23496 0.23992 0.24879 0.25078 0.25532 0.25823 0.26304 0.26661 0.27535 0.27820 0.28108 0.28429 0.28889 0.29590 0.30289 0.30624 0.31570 0.32057 0.32483 0.32713 0.33232 0.34070 0.34470 0.34757 0.35073 0.35471 0.35802 0.36815 0.36873 0.37036 0.37139 0.37957 0.38296 0.38785 0.39191 0.39501 0.39967 0.40527 0.40829 0.41247 0.41732 0.41852 0.41938 0.42854 0.43350 0.44519 0.45307 0.46223 0.46803 0.47098 0.47602 0.48056 0.48379 0.49294 0.49805 0.50775 0.51367 0.52353 0.52546 0.52904 0.54076 0.54214 0.54854 0.55487 0.56416 0.56875 0.58109 0.58866 0.60031 0.60850 0.61912 0.62366 0.63272 0.64321 0.64834 0.65341 0.66220 0.66838 0.67001 0.68110 0.68845 0.69654 0.70169 0.71270 0.72608 0.73569 0.73953 0.75215 0.75953 0.77070 0.77895 0.79782 0.81159 0.82418 0.83246 0.83558 0.85815 0.86758 0.88385 0.88819 0.89958 0.90865 0.91701 0.92030 0.92314 0.92861 0.93775 0.95830 0.96443 0.97215 0.97719 0.99325 1.00065 1.01143 1.01899 1.02943 1.03256 1.03967 1.05052 1.06968 1.08405 1.08578 1.09917 1.10049 1.10836 1.11820 1.13339 1.14420 1.14755 1.15384 1.16431 1.17070 1.18081 1.18556 1.19959 1.20300 1.22360 1.23589 1.24558 1.27241 1.28810 1.29945 1.34377 1.35924 1.42264 1.45644 1.47199 1.49008 1.53853 1.56526 1.69239 1.75322 1.78789 5.84982 5.88086 5.88293 5.88509 5.90358 5.92769 8.85120 8.91374 22.24773 22.38855 22.45495 22.46492 22.49804 22.53237 22.55981 22.56546 22.57449 22.57815 22.61499 22.63004 22.65807 22.65924 22.66257 22.67549 22.68021 22.69440 22.69567 22.79278 22.80017 31.51440 31.52799 31.57620 41.55148 41.57768 41.59242 217.77051 217.83929 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 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0.00270 0.05064 -0.02550 0.00236 -0.01205 -0.02371 -0.00091 0.00028 -0.01800 -0.00914 -0.01607 -0.03493 -0.03563 -0.02045 0.04335 -0.02493 -0.03428 0.03139 0.02413 0.02122 0.00261 0.03679 -0.01337 -0.01001 -0.00703 -0.05945 -0.02996 -0.02064 -0.06075 0.10825 -0.05465 -0.03078 -0.05693 0.09243 -0.02490 0.09826 -0.06310 -0.12328 -0.01384 -0.09777 0.01084 0.05803 -0.04466 0.02321 0.14105 -0.02628 -0.09138 0.02261 -0.03428 -0.06482 0.18373 0.08306 0.44777 -0.28314 0.70850 -0.05423 0.20156 0.26692 0.30370 0.00540 -0.14187 -0.17950 0.07647 -0.05227 -0.11057 -0.66802 -0.20905 -0.16722 -0.08172 0.16342 -0.35023 0.16494 0.18642 0.01314 -0.07771 0.74591 0.02409 0.03776 0.03680 0.01466 0.00295 0.01302 0.00025 -0.00017 0.00080 -0.00023 0.00668 -0.00712 0.00207 0.00009 0.01436 -0.01194 -0.00068 -0.00084 0.00777 -0.01035 0.00676 -0.00514 -0.00132 -0.00030 0.00582 -0.00337 -0.00064 0.00068 -0.00020 0.00241 -0.00218 -0.00001 -0.00028 0.01244 -0.00213 0.00070 -0.00045 0.00155 0.00041 0.00013 -0.00015 0.00043 0.00018 -0.00001 0.00007 0.00011 0.00001 -0.00001 0.00006 0.00006 0.00001 0.00122 0.00004 -0.00035 0.00002 -0.00068 0.00014 -0.00010 0.00022 0.00022 0.00008 -0.00121 -0.00014 -0.00050 0.00008 0.00298 0.00091 0.00192 0.00000 -0.00002 -0.00001 0.00000 -0.00015 0.00203 0.00006 0.00004 -0.00004 0.00056 0.00001 -0.00018 -0.00404 -0.00024 0.00007 0.00016 0.00172 0.00202 -0.00033 0.00278 0.00005 0.00838 -0.00331 0.00643 -0.00020 -0.00092 0.00337 0.00139 -0.00278 -0.00423 0.00046 -0.00603 0.00376 0.00382 -0.00051 -0.00082 0.00156 0.01314 0.00689 0.01958 -0.03900 0.02331 0.04576 -0.00679 0.02855 -0.05673 0.03832 0.01060 -0.00553 0.05200 -0.05084 -0.02252 0.01369 -0.00440 -0.00424 0.03754 0.01947 -0.03014 0.05615 0.01514 0.00024 0.00081 0.01081 -0.03578 0.03526 -0.12931 -0.03776 0.06691 0.01015 0.00305 -0.00150 0.00049 0.00029 0.01045 -0.00272 0.00014 0.01238 -0.04603 0.00328 0.02113 -0.00518 0.00435 -0.00200 -0.01812 0.00141 0.00311 -0.01349 0.00381 0.00024 -0.01715 -0.00383 -0.01082 0.00022 0.00944 0.00396 0.00178 -0.00778 -0.18451 -0.00308 -0.00723 -0.04580 -0.10278 0.13044 0.00089 0.20896 0.39744 0.65948 0.46809 0.34359 -0.19205 -0.19346 0.19149 0.07633 0.07847 -0.17404 -0.02491 -0.06755 -0.10819 0.21842 -0.06736 -0.11914 0.17760 -0.10809 -0.13902 0.04176 0.02640 -0.01839 -0.83846 0.16122 0.17418 0.58044 0.35691 -0.09781 -0.04163 -0.06698 -0.20303 0.33334 0.17979 -0.00284 0.11956 -0.09973 -0.00127 -0.29567 -0.00338 0.22419 -0.02663 -0.04120 0.71398 0.12170 0.27618 -0.12640 0.08428 -0.03588 -0.32115 0.26056 0.50743 -0.21052 0.52464 -0.25473 -0.80857 -0.98164 1.69892 0.90982 0.95317 -0.32151 0.07599 0.30310 -0.35238 -0.63132 0.55578 -0.74195 0.76119 -0.48798 0.29322 0.13176 -0.31207 0.24052 0.26912 0.07860 -0.33444 0.27449 0.29603 0.23836 0.11096 0.00288 -0.19799 0.10948 0.45549 -0.44926 -0.29225 -0.07657 -0.00787 -0.06458 -0.42890 -0.56426 0.13993 -0.72350 0.27957 -0.14777 0.73444 -0.18591 0.74059 0.05014 -0.34669 -0.39104 2.28322 -2.38032 -0.63694 0.60073 -0.77371 0.15971 0.16620 -0.16713 -0.03793 -0.28134 0.25552 -0.50665 -0.09251 -0.06580 -0.39487 -0.34079 -0.36113 0.49523 -0.61261 -0.48121 -0.06735 0.24226 0.15941 -0.10939 0.16849 0.08198 -0.05250 -0.08001 0.15872 0.11136 0.21104 -0.29958 -0.50072 0.03141 0.73119 -0.07179 -0.19302 0.87493 -0.18860 -0.25349 -0.08868 -0.10143 0.04549 -0.23377 -0.34392 0.43938 0.24197 -0.09602 -0.02318 0.19716 -0.01764 0.22736 0.14578 -0.67437 -0.07583 -0.95494 0.97289 -1.98152 -0.24280 -0.59270 -0.74337 -0.66716 -0.20165 0.61686 0.69011 -0.22744 0.28695 0.54055 2.51587 0.93513 0.59309 0.13261 -0.48649 1.16836 -0.86634 -0.95595 -0.02399 0.53003 -2.31904 0.05628 -0.08053 -0.04031 -0.09761 -0.06066 -0.19012 -0.00556 0.00591 -0.00118 0.00467 -0.08533 -0.03944 0.01551 -0.12582 -0.05856 0.07973 0.00485 0.00992 -0.05917 0.09709 -0.06646 0.04297 0.02160 0.00253 -0.04552 0.02210 0.01857 -0.01412 0.00156 -0.05756 0.05872 -0.00151 0.00610 -0.02174 0.00694 -0.00375 0.00218 -0.00259 -0.00630 -0.00705 0.00249 0.00287 -0.02889 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 N 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 1 -5.7613 -5.6274 1.7245 8.2361 -172.5450 -170.5443 -189.0504 -19.1691 11.3850 6.8776 4.8349 6.8356 -11.6705 -19.1691 11.3850 6.8776 -171.7739 -36.0775 -97.8985 -30.4409 -5.0530 -28.8937 -2.0480 2.1811 -24.2126 -19.7757 -13427.6412 -4276.0529 -2555.8966 -928.5332 303.4121 -299.9299 140.8201 212.0829 115.1621 -2942.5605 -2659.0431 -1190.4534 117.9500 14.1404 -3.0294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1489999999997 AuxInfo=1/0/N:11,12,19,28,29,26,27,22,18,21,14,9,23,24,17,25,15,16,10,20,13,1,2,7,6,8,4,5,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,27.1,28.1,29.1/rA:52ClClO1O1O1NNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s9;s3s6s10;s6;s8;s4s8s14;s15;s15;s8;s5s17;s17;s18;s1s21s22;s20;s2s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s7;s14;s14;s18;s19;s19;s19;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1952113 0.0695689 0.0613741 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= 330 330 330 330 330 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 26106 NPrTT= 130981 LenC2= 19986 LenP2D= 59235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.61D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 324 324 325 325 325 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2121.66799338231 -2120.25602179497 1.411971587335 -2121.48849097196 -1.232469176990 -2120.73442671882 0.754064253148 -2122.25832379650 -1.523897077685 -2122.30135400319 -0.043030206690 -2122.31135260572 -0.009998602534 -2122.31764873974 -0.006296134015 -2122.31862663347 -0.000977893732 -2122.31899074107 -0.000364107604 -2122.31909188256 -0.000101141482 -2122.31913532986 -0.000043447304 -2122.31915126847 -0.000015938606 -2122.31915495897 -0.000003690506 -2122.31913983148 0.000015127493 -2122.31914025875 -0.000000427266 -2122.31914012317 0.000000135577 -2122.31914061100 -0.000000487827 -2122.31914065621 -0.000000045217 -2122.31914065787 -0.000000001653 -2122.31914065810 -0.000000000236 -2122.31914065825 -0.000000000152 -2122.31914065819 0.000000000060 -2122.31914066 23 2.115884435226e+03 -1.120631386399e+04 3.860103434562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1952363862. IVT= 395294 IEndB= 395294 NGot= 4160749568 MDV= 2230379019 LenX= 2230379019 LenY= 2230254674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26667154e+00 -2.21398164e+00 6.78460965e-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 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021992153 -0.010830764 0.036712529 0.034173946 0.012054208 0.016309575 -0.036204369 0.030876509 0.006907211 0.012624506 0.005459352 -0.037593579 0.031638257 0.018436239 -0.020081232 -0.001563873 0.006300779 0.009694360 0.018231644 0.004888336 -0.003305794 0.021557708 -0.000839022 0.000467566 0.005861277 -0.001757263 0.003097596 0.001721701 0.015834607 0.004621013 0.002750573 0.000231072 -0.002662874 -0.004994394 0.000606931 -0.000112787 0.022633740 -0.050757486 -0.005326669 0.008589318 -0.001478209 0.004295806 0.035779529 0.004127787 -0.055506990 -0.029403219 -0.009390309 0.013104631 -0.030273433 0.007786617 0.023478752 -0.005163313 -0.021620519 0.013372199 0.002512366 -0.000248723 0.009502390 -0.004374324 0.014701078 -0.002154985 -0.011335580 0.001711667 0.014636020 0.002194274 -0.018525908 0.004655054 0.014562680 0.008563112 -0.022818870 0.026428593 -0.034673628 0.002387863 -0.026821726 0.013753299 -0.001339437 -0.024919155 -0.002881868 -0.005331826 -0.003799209 0.013614824 0.005911881 -0.013555899 -0.005889193 -0.008716492 -0.007810388 0.004629754 0.001135780 -0.003506004 -0.008533365 -0.002328987 0.004558544 -0.003568667 -0.005000778 0.003533836 -0.001036736 -0.006660265 -0.000613536 0.005788750 -0.001729721 0.002717446 -0.004474269 0.005559213 0.003684535 -0.002977321 0.003950037 0.001854709 0.006716078 0.000628101 -0.007854835 0.000183976 0.001587250 0.003698569 0.000189205 -0.002716818 -0.000819164 0.004550087 -0.007664045 -0.002232580 0.003554599 0.007798148 -0.007177755 -0.006595926 0.005810357 -0.005166859 0.003511917 0.003686472 0.003285488 -0.001403677 -0.004686667 0.005916365 0.003009344 -0.000711264 -0.004514638 -0.007457663 -0.004620110 -0.007363636 0.003813024 -0.003321491 -0.003055405 0.004515743 0.000543417 -0.001292424 -0.004539920 0.003974245 0.002572417 -0.006118002 -0.001219212 0.002726930 0.004054509 0.003065750 -0.005534877 -0.001643500 -0.002612673 -0.004466202 0.003778535 0.001330348 0.055506990 0.013557139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2122.37126969381 -2122.37133651012 -0.000066816315 -2122.37133395586 0.000002554265 -2122.37128621743 0.000047738430 -2122.37128600963 0.000000207794 -2122.37128661528 -0.000000605649 -2122.37128741596 -0.000000800681 -2122.37128743819 -0.000000022233 -2122.37128743896 -0.000000000764 -2122.37128743941 -0.000000000448 -2122.37128743930 0.000000000109 -2122.37128743931 -0.000000000015 -2122.37128744 12 2.113872343385e+03 -1.095334460887e+04 3.734421643712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1952363862. IVT= 395294 IEndB= 395294 NGot= 4160749568 MDV= 2230379019 LenX= 2230379019 LenY= 2230254674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727123 -100.717419 -18.783883 -18.749253 -18.720456 -14.054699 -14.015626 -13.956825 -10.022800 -10.015298 -9.999485 -9.996372 -9.988495 -9.982378 -9.962977 -9.959086 -9.955873 -9.955446 -9.951460 -9.949132 -9.947382 -9.945200 -9.941938 -9.941602 -9.938997 -9.924170 -9.890954 -9.862044 -9.861849 -9.206085 -9.196363 -7.031995 -7.022440 -7.018097 -7.017620 -7.008584 -7.007489 -0.980796 -0.964827 -0.932107 -0.885533 -0.839039 -0.834663 -0.834296 -0.791144 -0.789291 -0.782511 -0.744840 -0.719712 -0.702711 -0.700064 -0.695065 -0.687947 -0.643131 -0.629929 -0.601291 -0.596783 -0.594586 -0.587293 -0.574978 -0.546174 -0.527984 -0.521304 -0.497789 -0.490649 -0.479168 -0.474281 -0.461179 -0.453141 -0.448216 -0.442811 -0.433226 -0.430991 -0.427419 -0.423726 -0.422097 -0.409825 -0.403670 -0.399942 -0.394718 -0.387414 -0.380856 -0.379013 -0.376226 -0.370041 -0.364593 -0.361907 -0.357061 -0.354413 -0.354266 -0.346360 -0.342274 -0.337965 -0.332332 -0.316293 -0.313317 -0.310813 -0.310231 -0.306198 -0.292442 -0.283274 -0.279015 -0.275209 -0.270688 -0.267265 -0.264308 -0.255195 -0.244160 -0.236564 -0.224716 -0.219663 -0.207338 -0.192218 -0.166501 -0.130867 -0.087815 -0.083667 -0.071466 -0.041792 -0.034296 -0.033018 -0.025959 -0.010469 0.042852 0.064684 0.072128 0.076475 0.078425 0.081606 0.084710 0.087432 0.099870 0.105065 0.112416 0.115059 0.119696 0.121362 0.125230 0.130233 0.132263 0.139345 0.142675 0.143257 0.149664 0.155103 0.159581 0.163171 0.165633 0.171910 0.175673 0.178825 0.180018 0.185466 0.189417 0.195012 0.197726 0.200857 0.207621 0.210220 0.212162 0.217102 0.220014 0.224415 0.230136 0.233681 0.237660 0.243846 0.248437 0.257142 0.258310 0.263259 0.268075 0.275349 0.278795 0.287216 0.290066 0.298452 0.300047 0.308539 0.310252 0.312495 0.319695 0.321755 0.327773 0.331550 0.334698 0.338307 0.341353 0.343918 0.351580 0.352486 0.356837 0.363831 0.367471 0.371226 0.373013 0.376444 0.382411 0.385851 0.387531 0.391767 0.393455 0.402825 0.407351 0.408902 0.413270 0.427843 0.430967 0.434160 0.444097 0.450057 0.454661 0.459257 0.466674 0.472311 0.480026 0.484434 0.485434 0.490411 0.501307 0.507151 0.515153 0.518148 0.528468 0.530997 0.535983 0.542783 0.558234 0.560366 0.573682 0.583199 0.588283 0.591845 0.598569 0.606103 0.610902 0.624426 0.634750 0.643501 0.651922 0.662522 0.671613 0.675345 0.683310 0.695612 0.708769 0.719130 0.722268 0.731611 0.733717 0.749899 0.757262 0.766334 0.778281 0.792131 0.811720 0.822113 0.834493 0.854322 0.858798 0.860273 0.875931 0.877253 0.896985 0.900330 0.908105 0.911614 0.915469 0.921926 0.938676 0.940181 0.948897 0.971700 0.974796 0.987034 0.995686 1.000462 1.008985 1.024077 1.033432 1.039943 1.055161 1.062367 1.077075 1.080491 1.088863 1.095191 1.100479 1.116286 1.120714 1.127406 1.140287 1.155418 1.163448 1.167879 1.174738 1.198421 1.200847 1.211686 1.217573 1.243004 1.254634 1.286605 1.312642 1.316085 1.323672 1.399092 1.433755 1.455052 1.457815 1.504213 1.537418 1.648587 1.730749 1.744472 5.852880 5.870846 5.885315 5.888368 5.897743 5.919811 8.796554 8.842635 22.233374 22.368716 22.435644 22.453585 22.482887 22.514103 22.536141 22.550866 22.559012 22.579974 22.582566 22.616365 22.630606 22.647865 22.655013 22.659810 22.664287 22.668630 22.686600 22.742124 22.753699 31.505019 31.521147 31.557662 41.525343 41.546104 41.585795 217.700383 217.752397 137.016864 137.016816 29.116300 29.117742 29.117768 22.045147 22.044689 22.049306 15.954662 15.957489 15.956010 15.955527 15.955150 15.956699 15.952533 15.953155 15.953089 15.954526 15.953817 15.954243 15.955748 15.954477 15.955451 15.955923 15.957091 15.958748 15.959661 15.956794 15.956977 21.398177 21.398247 20.478963 20.478797 20.497653 20.497832 20.497362 20.498372 2.595514 2.408209 2.426009 2.038689 1.906764 2.070452 1.934254 1.771830 2.330446 2.303378 1.648950 1.659966 1.942574 1.600453 2.041237 1.581910 1.621967 1.689768 1.521934 1.619851 1.360469 1.581981 1.656690 1.530278 1.600118 1.537782 1.438812 1.454637 1.420326 1.320067 1.585617 1.430072 1.360818 1.406166 1.447195 1.245643 1.428709 1.451083 1.326014 1.592340 1.259086 1.437660 1.850602 1.314374 1.407764 1.207298 1.733065 1.384212 1.420170 1.274818 1.558562 1.546494 1.461155 1.866625 1.599090 1.784041 1.592015 1.718936 1.035731 1.557245 1.633127 1.457710 2.399225 2.278393 1.330126 1.225074 1.277234 1.250797 1.463695 1.834514 1.777067 2.187645 2.294651 2.239282 1.963348 2.337804 1.750762 1.850799 1.406955 1.610551 1.520784 2.403508 2.150579 2.496952 2.307899 2.134984 1.714951 1.778579 1.544316 1.320953 1.330821 1.632129 1.457207 1.198573 1.194174 1.190428 1.246238 1.323110 1.353745 1.327735 1.105085 1.369139 1.314276 1.300156 1.185057 1.283711 1.381446 1.930835 1.388192 1.360121 1.263652 1.509344 1.243082 1.526856 1.377705 1.370953 1.229197 1.176615 1.532879 1.257804 1.438384 1.453170 1.560433 1.234244 1.483655 1.596301 1.408343 1.292085 1.484375 1.665967 1.505195 1.698112 1.551031 1.648950 1.461150 1.585735 1.643674 1.472962 1.985717 1.624955 1.845018 1.640457 1.594480 1.691727 1.530995 1.782644 2.093871 1.664554 1.689419 1.747944 1.745308 1.795029 1.444974 1.704150 2.093930 1.806062 1.866012 1.830544 2.093941 2.015891 1.806955 1.834671 2.063705 2.025711 2.146742 1.968623 2.151264 2.186706 2.057802 2.105963 2.002875 2.037009 1.825467 2.254696 2.078207 2.014987 2.375769 2.163915 2.087749 2.539734 2.233203 3.058041 2.449569 2.265997 2.149747 2.690799 2.624876 2.503299 2.356693 2.223579 1.875816 2.148680 2.491576 2.666195 2.521491 2.290682 2.183674 2.465662 2.313729 2.304618 2.374812 2.567518 2.522879 2.652357 2.843080 2.502680 2.607303 2.760656 2.373308 2.521277 2.440531 2.487032 2.549623 2.350647 2.678993 2.648026 2.597374 2.625131 2.572790 2.574753 2.708468 2.753416 2.871231 2.672686 2.854375 2.794040 2.882805 2.960479 2.909934 2.831430 2.937684 2.815642 2.796401 2.864981 2.890781 3.040080 2.972119 2.814152 2.888218 3.002988 2.962170 2.916377 2.949403 3.096727 2.969518 3.053687 2.849165 2.688673 2.820431 2.889363 2.977013 2.901029 2.721748 2.972405 2.750645 2.833398 2.684606 2.719599 2.905973 2.885304 2.851361 2.977536 2.872511 2.978764 2.844733 2.862028 2.765080 2.783026 2.876518 2.954408 3.009290 3.282598 3.254225 3.934820 4.184583 5.055319 5.197110 5.182605 16.517808 16.516623 16.521860 16.570367 16.578548 16.511234 34.868277 34.890360 57.409587 57.404736 57.407916 57.409070 57.410117 57.407052 57.405154 57.397503 57.400900 57.404081 57.402148 57.392728 57.393302 57.397221 57.395943 57.400267 57.398884 57.397280 57.374058 57.382175 57.386811 80.072547 80.073493 80.071600 105.844886 105.843138 105.843286 561.936687 561.983524 2.113872343385D+03 PT19222.100S 2017-05-18T04:26:57.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 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 0.74382 1.22404 0.97450 1.00963 1.09032 0.92098 1.79748 1.80245 1.78891 0.22760 0.22685 0.22801 0.85811 0.92524 0.75225 0.84190 0.91634 0.64942 0.74383 1.22402 0.97484 1.00897 1.09417 0.92083 1.78846 1.80057 1.79946 0.22778 0.22711 0.22731 0.74940 0.89998 0.88460 0.62322 0.88322 0.87474 1.13245 0.85923 0.97136 0.83708 1.21875 1.15574 1.03126 0.32954 0.30353 0.37910 1.13247 0.85922 0.97161 0.84826 1.18514 1.04031 1.17343 0.34828 0.36582 0.30430 1.13253 0.85907 0.97702 0.88833 1.13031 1.27579 0.96512 0.25231 0.36719 0.28369 1.15912 0.83116 0.82138 0.69810 0.95570 0.97718 1.19482 0.11578 0.10951 0.48082 1.15934 0.83104 0.83884 0.78086 1.21486 0.90390 0.95780 0.53511 0.16503 0.15259 1.15913 0.83106 0.80317 0.78722 0.96905 1.19360 0.92896 0.12952 0.40354 0.05366 1.17433 0.81413 0.72924 0.52538 0.86971 0.89715 0.85209 0.03568 0.11499 0.00661 1.17431 0.81401 0.72795 0.61967 0.87720 0.81821 0.92349 0.07004 0.06841 0.20438 1.17423 0.81429 0.72671 0.68247 0.86324 0.93692 0.91981 0.13336 0.24581 0.20723 1.17421 0.81430 0.72420 0.69518 0.92607 0.92147 0.87899 0.22151 0.22417 0.15519 1.17451 0.81394 0.79058 0.23251 0.93481 0.84045 0.72549 0.08532 0.10507 0.14616 1.17420 0.81409 0.73262 0.66457 0.81646 0.95500 0.92044 0.07891 0.18114 0.15118 1.17430 0.81370 0.76064 0.35923 0.83074 0.94916 0.83334 0.07151 -0.00855 -0.06937 1.17454 0.81404 0.79245 0.21698 0.83076 0.74151 0.91135 0.08517 0.14524 0.08563 1.17423 0.81365 0.75714 0.37986 0.85265 0.92454 0.89325 0.08017 -0.08938 -0.11118 1.17433 0.81391 0.75438 0.52691 0.83242 0.93583 0.88120 0.21462 0.11414 0.12491 1.17423 0.81431 0.73435 0.71268 0.92993 0.95547 0.81501 0.19367 0.18959 0.13300 1.17447 0.81357 0.78541 0.38434 0.86776 0.91075 0.74800 0.04580 0.08597 0.20259 1.17433 0.81384 0.75153 0.56714 0.82817 0.91830 0.89081 0.19514 0.04029 0.11156 1.17436 0.81401 0.75475 0.52896 0.81282 0.93830 0.87748 0.10982 0.13532 0.05678 1.17435 0.81393 0.74961 0.64773 0.84120 0.95218 0.81393 0.14968 0.06281 0.02672 1.17422 0.81374 0.75279 0.35648 0.92226 0.89837 0.84165 -0.12656 -0.17571 0.04573 1.17431 0.81378 0.73888 0.72177 0.84777 0.91827 0.84995 0.03627 0.12205 0.20079 1.17433 0.81395 0.75338 0.52574 0.91418 0.91183 0.81785 0.02371 0.21734 0.23042 1.17435 0.81401 0.75366 0.50805 0.90555 0.90632 0.81992 -0.03312 0.17878 0.20230 1.17437 0.81410 0.75502 0.51393 0.93634 0.88589 0.80635 0.13264 0.03452 0.18827 1.17439 0.81411 0.75730 0.52337 0.93322 0.89159 0.79786 0.10163 0.08078 0.15422 0.52444 0.30166 0.51900 0.22557 0.51640 0.27540 0.51104 0.24241 0.51584 0.28316 0.51481 0.27153 0.51455 0.26523 0.51607 0.24893 0.50048 0.20047 0.50714 0.21220 0.50683 0.22589 0.51823 0.24061 0.50927 0.19887 0.51527 0.20192 0.50702 0.21175 0.51730 0.25826 0.51711 0.25163 0.51321 0.20037 0.51493 0.22005 0.51896 0.22289 0.51525 0.22338 0.51944 0.23852 0.51857 0.23801 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.022138 0.047507 -0.218058 -0.228844 -0.131352 -0.343568 -0.539365 -0.258924 -0.019302 -0.297655 -0.704066 -0.735284 0.151160 -0.488621 0.285303 0.202326 0.325053 -0.372644 -0.652233 -0.018658 -0.291109 -0.202598 -0.232120 0.497040 -0.423841 -0.382730 -0.229809 -0.241437 -0.228477 0.173904 0.255438 0.208207 0.246556 0.201000 0.213656 0.220221 0.235001 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0.51515 0.51815 0.52847 0.53100 0.53598 0.54278 0.55823 0.56037 0.57368 0.58320 0.58828 0.59184 0.59857 0.60610 0.61090 0.62443 0.63475 0.64350 0.65192 0.66252 0.67161 0.67535 0.68331 0.69561 0.70877 0.71913 0.72227 0.73161 0.73372 0.74990 0.75726 0.76633 0.77828 0.79213 0.81172 0.82211 0.83449 0.85432 0.85880 0.86027 0.87593 0.87725 0.89698 0.90033 0.90810 0.91161 0.91547 0.92193 0.93868 0.94018 0.94890 0.97170 0.97480 0.98703 0.99569 1.00046 1.00899 1.02408 1.03343 1.03994 1.05516 1.06237 1.07707 1.08049 1.08886 1.09519 1.10048 1.11629 1.12071 1.12741 1.14029 1.15542 1.16345 1.16788 1.17474 1.19842 1.20085 1.21169 1.21757 1.24300 1.25463 1.28661 1.31264 1.31608 1.32367 1.39909 1.43375 1.45505 1.45782 1.50421 1.53742 1.64859 1.73075 1.74447 5.85288 5.87085 5.88531 5.88837 5.89774 5.91981 8.79655 8.84263 22.23337 22.36872 22.43564 22.45358 22.48289 22.51410 22.53614 22.55087 22.55901 22.57997 22.58257 22.61637 22.63061 22.64786 22.65501 22.65981 22.66429 22.66863 22.68660 22.74212 22.75370 31.50502 31.52115 31.55766 41.52534 41.54610 41.58579 217.70038 217.75240 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 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 0.74384 1.22401 0.97478 1.01005 1.09134 0.92666 1.79620 1.80224 1.78893 0.22793 0.22732 0.22849 0.83879 0.91713 0.74632 0.83988 0.94468 0.69890 0.74385 1.22400 0.97499 1.00954 1.09467 0.92531 1.79526 1.79165 1.80030 0.22762 0.22809 0.22775 0.83088 0.78327 0.88936 0.79392 0.73749 0.92431 1.13251 0.85921 0.96982 0.86102 1.25041 1.06947 1.05976 0.42937 0.40325 0.25262 1.13251 0.85922 0.97018 0.86703 1.16850 1.08874 1.12301 0.37741 0.40619 0.29656 1.13257 0.85907 0.97839 0.88870 1.16619 1.19247 0.99519 0.28412 0.34537 0.32850 1.15914 0.83114 0.82383 0.70878 0.97135 1.14875 1.00189 0.15297 0.43264 0.13815 1.15933 0.83112 0.83294 0.78678 1.20724 0.94057 0.92376 0.56311 0.17078 0.17454 1.15912 0.83104 0.80655 0.77838 0.98864 1.16657 0.94115 0.13610 0.36996 0.06626 1.17440 0.81413 0.72858 0.53748 0.86166 0.85105 0.87791 0.05307 0.02941 0.08199 1.17438 0.81404 0.72558 0.63703 0.84749 0.88135 0.85576 0.09025 0.13239 0.09811 1.17426 0.81431 0.72535 0.69374 0.87372 0.91265 0.91591 0.16190 0.21379 0.22949 1.17424 0.81432 0.72323 0.70159 0.92150 0.89496 0.89151 0.23683 0.20094 0.17383 1.17457 0.81397 0.78756 0.28126 0.89291 0.73974 0.83709 0.07839 0.17022 0.05114 1.17422 0.81416 0.73100 0.66338 0.81960 0.94276 0.91180 0.06162 0.18850 0.10926 1.17436 0.81386 0.75500 0.41286 0.83813 0.90660 0.82386 0.03122 0.02894 -0.02340 1.17456 0.81406 0.78963 0.25369 0.82369 0.74847 0.89895 0.09597 0.15850 0.07718 1.17436 0.81373 0.75132 0.47202 0.86388 0.87244 0.86557 0.00305 -0.03683 -0.03496 1.17440 0.81396 0.75502 0.55154 0.86400 0.88510 0.86244 0.21113 0.12978 0.08010 1.17425 0.81433 0.73221 0.72473 0.94289 0.94139 0.80396 0.19727 0.19478 0.12097 1.17458 0.81367 0.78410 0.39655 0.88940 0.86098 0.72925 0.02977 0.11280 0.17942 1.17436 0.81390 0.75157 0.56942 0.87501 0.88148 0.86331 0.20978 0.09817 0.05812 1.17439 0.81405 0.75548 0.54723 0.83852 0.90005 0.87283 0.05931 0.14000 0.11559 1.17449 0.81394 0.74811 0.67845 0.84021 0.91291 0.78364 0.08253 0.06124 0.04629 1.17433 0.81384 0.74913 0.43544 0.90073 0.89966 0.81168 -0.09886 -0.33600 0.20817 1.17449 0.81379 0.74009 0.76389 0.86808 0.85486 0.80500 0.07927 0.01811 0.22865 1.17440 0.81395 0.75559 0.55940 0.90445 0.93922 0.76069 0.02649 0.20392 0.20719 1.17439 0.81405 0.75473 0.52757 0.88773 0.95175 0.77488 -0.01579 0.15384 0.20348 1.17440 0.81414 0.75455 0.52880 0.91632 0.92376 0.77159 0.08547 0.04129 0.23067 1.17444 0.81412 0.75935 0.54302 0.93200 0.91299 0.74979 0.13801 -0.02296 0.21783 0.51736 0.28778 0.51586 0.25951 0.51223 0.29077 0.50578 0.24311 0.51112 0.28199 0.51139 0.28465 0.50838 0.25841 0.51148 0.25620 0.48026 0.17479 0.50393 0.22659 0.49232 0.21102 0.50718 0.22713 0.50338 0.20494 0.51084 0.21802 0.50234 0.21269 0.51165 0.25875 0.51094 0.25112 0.50905 0.19786 0.50953 0.22274 0.51423 0.22107 0.51037 0.22534 0.51402 0.24334 0.51379 0.24209 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.027496 -0.002268 -0.287421 -0.289341 -0.170579 -0.368631 -0.590168 -0.243782 -0.009681 -0.256361 -0.715117 -0.732957 0.173140 -0.416296 0.238576 0.165303 0.255422 -0.327456 -0.646780 0.029475 -0.295123 -0.217461 -0.141819 0.441883 -0.346228 -0.345300 -0.226627 -0.240978 -0.218591 0.194861 0.224628 0.197000 0.251106 0.206893 0.203961 0.233204 0.232325 0.344951 0.269482 0.296660 0.265694 0.291682 0.271134 0.284972 0.229602 0.237942 0.293088 0.267723 0.264698 0.264294 0.242639 0.244120 0.00000 -3.16904936e+00 -1.09745585e+00 -9.23696481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0549 -2.7895 -2.3478 8.8417 -171.1980 -171.8183 -198.2374 -4.8708 3.2710 1.3484 9.2199 8.5996 -17.8195 -4.8708 3.2710 1.3484 -245.5497 -75.4251 -138.5940 30.8321 45.0199 -145.1316 4.9809 -27.6547 -33.3289 -8.4360 -16916.2505 -3765.4555 -2899.4394 -216.7762 -290.5434 351.4507 470.0549 -389.9651 541.4307 -3272.4724 -3493.4836 -1111.9598 105.8563 -58.6491 157.4431 0 -2122.3712874 3.655E-9 3.385E-5 6.8547686,6.3935913,-13.2483599,-3.6212868,2.4319042,1.0025145 C01 [X(C21H23Cl2N3O3)] -3.1690494 -1.0974558 -0.9236965 @ -0.000004891 -0.000015974 0.000004566 0.000006923 0.000013707 0.000018128 -0.000009722 -0.000022430 0.000066234 0.000043438 0.000045898 -0.000096953 -0.000034220 -0.000021757 0.000037910 -0.000014025 0.000019594 0.000119087 0.000034507 -0.000060391 -0.000063025 0.000074446 0.000013760 -0.000034920 0.000034767 -0.000042797 -0.000053582 -0.000019172 0.000079484 0.000098081 -0.000047445 0.000019730 -0.000004475 0.000009969 0.000030894 0.000024695 0.000023588 0.000045008 -0.000091422 -0.000081033 0.000071667 -0.000082369 -0.000055711 0.000011525 0.000045939 -0.000064732 -0.000074622 0.000126283 -0.000000015 -0.000010465 0.000062852 0.000012654 -0.000003858 -0.000051687 -0.000012418 -0.000027715 -0.000018861 0.000034310 0.000048793 -0.000054898 0.000013561 0.000015650 -0.000024290 -0.000003708 -0.000016836 -0.000003420 0.000018121 0.000002237 -0.000019938 -0.000025750 0.000004084 -0.000003436 -0.000015573 -0.000059438 -0.000005386 0.000017983 -0.000006092 0.000014530 0.000006793 0.000010749 0.000007703 0.000001373 -0.000004790 0.000005389 -0.000013437 0.000004439 0.000008353 0.000024172 0.000003252 -0.000007050 -0.000016379 0.000005298 -0.000004524 0.000017228 0.000005790 -0.000008091 0.000017666 0.000011533 0.000014220 0.000017654 -0.000001714 -0.000002810 -0.000008413 0.000001182 -0.000019130 0.000000078 0.000019210 -0.000013746 -0.000021813 -0.000017927 -0.000006699 0.000024521 -0.000029225 -0.000039395 0.000000847 0.000013088 0.000005229 -0.000042753 0.000014475 0.000018400 0.000011054 -0.000049358 0.000007022 0.000042967 -0.000025943 0.000017057 0.000010286 0.000002901 -0.000001339 0.000012135 0.000006890 -0.000005260 0.000001937 0.000003112 -0.000001124 -0.000004150 0.000007665 0.000001387 -0.000009694 -0.000000736 0.000004934 0.000009340 -0.000007019 -0.000004641 -0.000004044 -0.000012826 0.000001427 -0.000008463 -0.000002140 0.000007375 -0.000002164 -0.000013076 0.000003158 -0.000002590 -0.000004487 0.000002513 413.1489999999997 AuxInfo=1/0/N:11,12,19,28,29,26,27,22,18,21,14,9,23,24,17,25,15,16,10,20,13,1,2,7,6,8,4,5,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,27.1,28.1,29.1/rA:52ClClO1O1O1NNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s9;s3s6s10;s6;s8;s4s8s14;s15;s15;s8;s5s17;s17;s18;s1s21s22;s20;s2s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s7;s14;s14;s18;s19;s19;s19;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000052925 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H23Cl2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 413.1489999999997 0 1 AuxInfo=1/0/N:11,12,19,28,29,26,27,22,18,21,14,9,23,24,17,25,15,16,10,20,13,1,2,7,6,8,4,5,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,27.1,28.1,29.1/rA:52ClClO1O1O1NNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s9;s3s6s10;s6;s8;s4s8s14;s15;s15;s8;s5s17;s17;s18;s1s21s22;s20;s2s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s7;s14;s14;s18;s19;s19;s19;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20535.inp" -scrdir="/scratch/" chk=000052925-Freq.chk nprocshared=8 mem=31GB #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 000052925 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 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000235 0.000052 0.097004 0.023914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.608958e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2982.6793627719 352 812 352 114 114 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H23Cl2N3O3 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 0 413.1489999999997 AuxInfo=1/0/N:11,12,19,28,29,26,27,22,18,21,14,9,23,24,17,25,15,16,10,20,13,1,2,7,6,8,4,5,3/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,27.1,28.1,29.1/rA:52ClClO1O1O1NNNCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s9;s9;s3s6s10;s6;s8;s4s8s14;s15;s15;s8;s5s17;s17;s18;s1s21s22;s20;s2s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s6;s7;s7;s14;s14;s18;s19;s19;s19;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1952113 0.0695689 0.0613741 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= 26106 NPrTT= 130981 LenC2= 19986 LenP2D= 59235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.61D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 324 325 325 325 325 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2121.76197153650 -2120.08490191452 1.677069621976 -2121.42127203571 -1.336370121187 -2120.83456699092 0.586705044791 -2122.29247376649 -1.457906775575 -2122.34130164387 -0.048827877380 -2122.36106933354 -0.019767689671 -2122.36763342115 -0.006564087606 -2122.37049336363 -0.002859942479 -2122.37082216099 -0.000328797361 -2122.37091729691 -0.000095135919 -2122.37096781038 -0.000050513473 -2122.37099118948 -0.000023379094 -2122.37100106059 -0.000009871110 -2122.37124855374 -0.000247493152 -2122.37124852600 0.000000027741 -2122.37124887428 -0.000000348286 -2122.37124927720 -0.000000402920 -2122.37124933243 -0.000000055229 -2122.37124933559 -0.000000003159 -2122.37124933603 -0.000000000438 -2122.37124933611 -0.000000000080 -2122.37124933605 0.000000000054 -2122.37124934 23 2.113872647751e+03 -1.095334493690e+04 3.734421677039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1952364442. IVT= 395874 IEndB= 395874 NGot= 4160749568 MDV= 2230378439 LenX= 2230378439 LenY= 2230254094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 4160748692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1951984168. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.71D-14 1.00D-09 XBig12= 5.96D+02 9.29D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 2.33D+02 3.12D+00. 156 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 7.43D-01 8.79D-02. 156 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 8.66D-04 2.27D-03. 115 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 1.90D-07 2.17D-05. 15 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 1.77D-11 2.36D-07. 3 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 4.28D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 757 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.885 -6.031 279.458 11.469 0.847 223.469 570.913 -46.012 533.474 36.584 -3.909 422.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6282.500S 2017-05-18T04:40:26.000+02:00 -100.72712 -100.71741 -18.78388 -18.74925 -18.72047 -14.05469 -14.01564 -13.95683 -10.02280 -10.01529 -9.99948 -9.99637 -9.98848 -9.98239 -9.96297 -9.95910 -9.95586 -9.95544 -9.95145 -9.94914 -9.94739 -9.94520 -9.94194 -9.94161 -9.93899 -9.92417 -9.89095 -9.86204 -9.86184 -9.20608 -9.19636 -7.03199 -7.02244 -7.01810 -7.01762 -7.00858 -7.00748 -0.98080 -0.96483 -0.93212 -0.88553 -0.83903 -0.83467 -0.83430 -0.79114 -0.78928 -0.78251 -0.74484 -0.71971 -0.70271 -0.70006 -0.69507 -0.68795 -0.64313 -0.62993 -0.60129 -0.59678 -0.59458 -0.58729 -0.57498 -0.54617 -0.52799 -0.52130 -0.49779 -0.49065 -0.47917 -0.47428 -0.46118 -0.45314 -0.44822 -0.44281 -0.43323 -0.43099 -0.42742 -0.42373 -0.42210 -0.40983 -0.40367 -0.39995 -0.39472 -0.38741 -0.38086 -0.37901 -0.37622 -0.37004 -0.36459 -0.36191 -0.35706 -0.35441 -0.35426 -0.34636 -0.34228 -0.33797 -0.33233 -0.31629 -0.31332 -0.31082 -0.31023 -0.30620 -0.29243 -0.28327 -0.27901 -0.27521 -0.27069 -0.26727 -0.26431 -0.25519 -0.24416 -0.23657 -0.22472 -0.21966 -0.20735 -0.19223 -0.16650 -0.13087 -0.08781 -0.08366 -0.07147 -0.04179 -0.03429 -0.03302 -0.02596 -0.01048 0.04286 0.06468 0.07214 0.07647 0.07843 0.08161 0.08471 0.08743 0.09988 0.10507 0.11241 0.11506 0.11970 0.12136 0.12523 0.13023 0.13225 0.13935 0.14268 0.14325 0.14965 0.15510 0.15957 0.16317 0.16563 0.17191 0.17568 0.17882 0.18001 0.18546 0.18941 0.19500 0.19773 0.20085 0.20760 0.21018 0.21217 0.21710 0.22002 0.22440 0.23012 0.23368 0.23766 0.24385 0.24840 0.25714 0.25831 0.26324 0.26806 0.27534 0.27879 0.28719 0.29007 0.29844 0.30004 0.30855 0.31023 0.31251 0.31968 0.32177 0.32778 0.33155 0.33471 0.33830 0.34134 0.34394 0.35158 0.35247 0.35685 0.36381 0.36748 0.37125 0.37302 0.37644 0.38239 0.38587 0.38752 0.39177 0.39344 0.40282 0.40733 0.40887 0.41329 0.42782 0.43099 0.43415 0.44413 0.45004 0.45466 0.45925 0.46666 0.47231 0.48006 0.48443 0.48541 0.49042 0.50131 0.50715 0.51515 0.51813 0.52846 0.53100 0.53597 0.54279 0.55827 0.56038 0.57367 0.58319 0.58829 0.59185 0.59864 0.60610 0.61091 0.62442 0.63475 0.64351 0.65193 0.66252 0.67161 0.67532 0.68331 0.69560 0.70878 0.71913 0.72225 0.73159 0.73370 0.74989 0.75728 0.76633 0.77827 0.79213 0.81174 0.82211 0.83449 0.85431 0.85881 0.86023 0.87593 0.87724 0.89697 0.90032 0.90811 0.91159 0.91546 0.92192 0.93866 0.94017 0.94888 0.97169 0.97477 0.98704 0.99568 1.00046 1.00900 1.02407 1.03342 1.03997 1.05515 1.06237 1.07708 1.08048 1.08885 1.09519 1.10045 1.11627 1.12070 1.12738 1.14027 1.15543 1.16345 1.16788 1.17473 1.19844 1.20083 1.21170 1.21758 1.24303 1.25465 1.28659 1.31265 1.31608 1.32362 1.39905 1.43375 1.45504 1.45781 1.50417 1.53741 1.64859 1.73077 1.74444 5.85291 5.87081 5.88536 5.88841 5.89772 5.91977 8.79657 8.84263 22.23338 22.36872 22.43565 22.45358 22.48289 22.51411 22.53614 22.55088 22.55902 22.57997 22.58257 22.61636 22.63060 22.64787 22.65501 22.65981 22.66430 22.66864 22.68661 22.74212 22.75371 31.50502 31.52113 31.55767 41.52534 41.54610 41.58579 217.70039 217.75240 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 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.027549 -0.002261 -0.287319 -0.289316 -0.170549 -0.368527 -0.590148 -0.243799 -0.009617 -0.256183 -0.715044 -0.733007 0.172783 -0.416386 0.238615 0.165332 0.255211 -0.327442 -0.646790 0.029578 -0.294959 -0.217601 -0.141680 0.441688 -0.346191 -0.345144 -0.226675 -0.240939 -0.218569 0.194808 0.224569 0.196970 0.251088 0.206878 0.203964 0.233191 0.232356 0.344947 0.269469 0.296654 0.265709 0.291697 0.271100 0.285018 0.229578 0.237921 0.293093 0.267732 0.264710 0.264312 0.242615 0.244107 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 O O N N N C C C C C C C C C C C C C C C C C C C C C -0.027549 -0.002261 -0.287319 -0.289316 -0.170549 -0.023580 -0.024025 -0.243799 0.185191 -0.031615 -0.060108 -0.063494 0.172783 0.141021 0.238615 0.165332 0.255211 -0.056341 0.105727 0.029578 -0.001866 0.050131 -0.141680 0.441688 -0.346191 -0.080434 0.037637 0.001676 0.025537 0.00000 -3.14874160e+00 7.68243756e-01 1.26332319e+00 3.48885246e+02 -6.03067206e+00 2.79457949e+02 1.14689458e+01 8.46926549e-01 2.23469153e+02 -7.7376 -6.0755 -0.0020 0.0002 0.0013 3.1834 9.6478 10.0454 19.4588 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9976 9.4321 19.2798 24.4438 30.1535 33.5835 47.7990 59.9163 63.2807 76.6130 92.3694 100.7924 110.3830 123.7541 138.9575 146.5613 152.8420 167.3576 173.1373 199.7018 207.7558 215.8741 230.9697 231.7225 238.5416 243.7196 259.3937 283.5061 288.4005 320.4928 333.5865 336.3896 347.3170 369.5908 379.3738 390.9573 401.5419 419.2129 457.2509 462.6309 481.5110 496.2784 511.8371 547.4666 561.4559 587.0339 597.5830 634.6169 636.4473 656.2790 670.3112 677.0275 696.1749 702.0982 730.4044 745.4941 761.5917 770.6326 787.2224 794.2661 815.7758 840.4444 876.9155 890.6495 900.4216 913.3913 923.2147 930.2721 954.4044 961.9618 966.2396 967.7260 983.3429 994.5937 1022.2803 1027.6645 1041.7388 1050.0179 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