Gaussian 09 GINC-KIMIK2025 CBGUSER 000278929 EM64L-G09RevD.01 21-Mar-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 367.14349999999973 0 1 AuxInfo=1/0/N:26,24,25,7,22,23,6,10,13,14,15,16,18,19,11,12,20,8,21,9,17,1,2,5,4,3/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,26.1/rA:52ClClO1NNCCC3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4;s7;s4;s4;s8;s8;s9s13;s9s14;s3s5s10;s1s11;s2s12;s5;s20;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s5;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23713.inp" -scrdir="/scratch/" chk=000278929.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 000278929 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 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 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 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 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 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 18 19 17 9 11 12 17 20 45 7 8 27 28 10 29 30 13 14 15 16 17 31 32 18 33 34 19 35 36 15 37 16 38 39 40 41 42 43 44 21 46 47 22 23 24 48 25 49 26 50 26 51 52 1.7917 1.794 1.2205 1.4175 1.4815 1.4861 1.4038 1.4825 1.0196 1.5361 1.5028 1.1117 1.1123 1.5334 1.1111 1.1078 1.4031 1.4028 1.4147 1.4154 1.5161 1.1083 1.1112 1.5304 1.1184 1.1187 1.5301 1.1168 1.1164 1.3924 1.0938 1.3925 1.0903 1.0874 1.0864 1.1082 1.1064 1.108 1.1052 1.5116 1.1125 1.1209 1.4036 1.4007 1.3959 1.0944 1.3989 1.0878 1.3998 1.0891 1.3978 1.0885 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 17 17 20 7 7 7 8 8 27 6 6 6 10 10 29 6 6 13 4 4 15 7 7 7 17 17 31 4 4 4 18 18 33 4 4 4 19 19 35 8 8 15 8 8 16 9 9 13 9 9 14 3 3 5 1 1 1 11 11 41 2 2 2 12 12 43 5 5 5 21 21 46 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 12 20 45 45 8 27 28 27 28 28 10 29 30 29 30 30 13 14 14 15 16 16 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 15 37 37 16 38 38 13 39 39 14 40 40 5 10 10 11 41 42 41 42 42 12 43 44 43 44 44 21 46 47 46 47 47 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 119.5862 119.6264 114.9511 119.719 119.9284 115.4638 114.3816 108.961 109.1276 108.8314 110.238 104.8612 113.7625 108.8216 110.0583 109.1789 108.809 105.9118 120.1153 121.2986 118.574 120.7314 120.6143 118.494 110.4221 110.2013 109.7449 112.388 108.1733 105.768 114.6967 108.0868 108.3465 109.208 110.8477 105.1937 109.5045 111.3751 110.9911 109.4481 110.2905 105.1581 121.0787 119.8604 119.0603 121.1583 119.6687 119.1729 120.3917 120.6017 119.0056 120.3003 120.7683 118.9256 120.9989 123.8135 115.1247 110.5611 107.2586 106.959 112.3081 111.3309 108.1856 109.7718 107.1913 107.1444 111.9839 111.6063 108.9314 111.0615 108.4131 108.9256 111.8381 110.0107 106.4418 119.3918 120.7137 119.8916 119.9872 119.4562 120.5563 119.8969 120.2976 119.8046 120.1196 119.9032 119.9765 120.1882 119.8512 119.9604 119.9162 120.0003 120.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 20 20 45 45 17 17 17 45 45 45 8 8 8 27 27 27 28 28 28 7 7 27 27 28 28 6 6 6 29 29 29 30 30 30 6 6 14 14 6 6 13 13 4 4 16 16 4 4 15 15 7 7 31 31 32 32 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 8 8 37 37 8 8 38 38 5 5 46 46 47 47 20 20 23 23 20 20 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 51 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 16 16 16 16 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 15 16 15 16 18 33 34 18 33 34 19 35 36 19 35 36 3 10 3 10 21 46 47 21 46 47 10 29 30 10 29 30 10 29 30 13 14 13 14 13 14 17 31 32 17 31 32 17 31 32 15 37 15 37 16 38 16 38 13 39 13 39 14 40 14 40 3 5 3 5 3 5 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 9 39 9 39 9 40 9 40 22 23 22 23 22 23 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 167.1125 -17.5582 15.358 -169.3126 -66.695 55.3874 168.8891 86.3218 -151.5957 -38.0941 -101.9011 19.2937 136.0971 105.0937 -133.7115 -16.9081 11.1446 -171.6333 165.2828 -17.4951 89.061 -147.6867 -32.2503 -66.1859 57.0664 172.5028 -54.6079 -176.5656 67.789 -176.643 61.3993 -54.2461 69.3909 -52.5668 -168.2122 131.615 -49.6663 -106.2791 72.4396 8.2118 -173.0695 -59.4266 65.3281 -178.5863 62.3331 -172.9122 -56.8265 177.4909 -57.7544 58.3313 179.3624 -0.3377 0.6091 -179.091 -179.3136 0.6011 -0.5757 179.3391 175.2751 -5.0839 -0.1514 179.4896 -175.2475 3.866 0.1846 179.2981 -75.1136 107.7523 161.3894 -15.7447 44.9951 -132.139 -84.6488 35.1138 156.6056 153.8796 -86.3578 35.1339 38.4342 158.1967 -80.3115 -80.2927 38.6427 161.0684 157.3548 -83.7099 38.7158 42.1281 161.0634 -76.5109 -0.2502 -179.8969 179.4522 -0.1945 0.1831 -178.9466 -179.7321 1.1382 -73.717 105.6689 165.0197 -15.5943 46.9557 -133.6583 179.3163 -0.8937 -0.0747 179.7153 -179.4139 0.94 -0.031 -179.6772 0.0548 179.7736 -179.7329 -0.0141 0.1572 -179.6542 179.8051 -0.0063 0.0711 179.8381 -179.6475 0.1194 -0.1774 -179.9442 179.6339 -0.1329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 312 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= 23436 NPrTT= 116062 LenC2= 19502 LenP2D= 58971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.63D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00127 0.00168 0.00319 0.00378 0.00398 0.00471 0.00583 0.00632 0.00842 0.00928 0.01038 0.01480 0.01539 0.01818 0.01964 0.01993 0.02026 0.02066 0.02083 0.02093 0.02106 0.02111 0.02114 0.02121 0.02128 0.02134 0.02151 0.02175 0.02390 0.02526 0.02754 0.03414 0.03704 0.04060 0.04587 0.04787 0.04842 0.04975 0.05059 0.05262 0.05338 0.05406 0.05480 0.05602 0.05658 0.05839 0.06182 0.06569 0.08414 0.09363 0.09587 0.09682 0.09904 0.10193 0.12165 0.12390 0.12769 0.13021 0.13281 0.13376 0.15293 0.15640 0.15829 0.15941 0.15989 0.15996 0.15998 0.16002 0.16012 0.16036 0.16074 0.16121 0.16261 0.16422 0.18908 0.20809 0.21490 0.21771 0.21834 0.21997 0.22024 0.22054 0.22157 0.22691 0.22839 0.23026 0.23541 0.24121 0.24336 0.24546 0.24814 0.25215 0.25494 0.26323 0.26388 0.26825 0.27882 0.28751 0.29680 0.30248 0.31284 0.31375 0.31529 0.31701 0.31766 0.31981 0.32107 0.32325 0.32350 0.32432 0.32441 0.32491 0.32578 0.32780 0.32852 0.32884 0.32988 0.33095 0.33315 0.33992 0.34324 0.34452 0.34535 0.34770 0.34922 0.34993 0.35006 0.35045 0.35102 0.35204 0.36998 0.37530 0.39637 0.40943 0.41675 0.41781 0.43269 0.44286 0.44539 0.45121 0.45271 0.45593 0.45734 0.45915 0.46438 0.46888 0.48070 0.50898 0.85781 RFO step: Lambda=-9.26765393D-09. 1 2 0.00067634 0.00000037 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 3.58305 3.58314 2.40229 2.66769 2.77316 2.77355 2.62341 2.78745 1.93095 2.93916 2.87923 2.09460 2.09184 2.92576 2.09008 2.09260 2.67743 2.67992 2.70117 2.70495 2.89467 2.09029 2.09240 2.90350 2.09721 2.08373 2.90345 2.09763 2.08342 2.66532 2.07344 2.66096 2.07454 2.06764 2.06756 2.07707 2.08158 2.07681 2.08139 2.88294 2.09152 2.08990 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1.83538 1.96877 1.94785 1.93755 1.97422 1.91075 1.83552 1.92017 1.93365 1.88605 2.09766 2.11033 2.07517 2.10429 2.07986 2.09891 2.10633 2.08631 2.09053 2.09731 2.09217 2.09368 2.09506 2.09310 2.09503 2.08821 2.09713 2.09784 3.14037 0.00231 -0.00975 3.13537 -1.38183 0.74147 2.75543 1.76803 -2.39185 -0.37789 -1.35614 0.76654 2.78139 1.77718 -2.38332 -0.36847 -0.00678 3.12454 3.04172 -0.11015 1.98364 -2.15147 -0.12882 -1.06503 1.08305 3.10569 -1.03998 3.13061 1.08321 3.10469 0.99209 -1.05531 1.10000 -1.01260 -3.05999 1.98286 -1.14569 -2.18299 0.97165 -0.14816 3.00647 -1.14005 1.02824 3.07990 0.97805 -3.13685 -1.08519 3.00990 -1.10499 0.94666 -3.12300 0.02459 0.00615 -3.12944 3.12728 -0.02401 -0.00191 3.12999 -3.13980 -0.00853 -0.00157 3.12970 -3.13922 0.00700 0.00573 -3.13123 -0.90481 2.24708 -3.06175 0.09014 1.17612 -1.95517 -1.19917 0.84790 3.04610 2.93740 -1.29870 0.89949 0.93973 2.98681 -1.09818 -1.17753 0.87119 3.06669 2.95839 -1.27608 0.91943 0.96086 3.00957 -1.07811 -0.00448 -3.13605 3.13116 -0.00041 -0.00408 3.13300 -3.13606 0.00102 -1.08684 2.06102 3.05349 -0.08184 0.96912 -2.16621 -3.13759 -0.01292 -0.00213 3.12253 3.13702 0.00026 0.00161 -3.13515 0.00021 3.13383 -3.12427 0.00935 0.00084 -3.13769 3.13759 -0.00094 0.00226 3.13816 -3.13135 0.00456 -0.00278 -3.13868 3.13575 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003981 0.000676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.893319e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 18 19 17 9 11 12 17 20 45 7 8 27 28 10 29 30 13 14 15 16 17 31 32 18 33 34 19 35 36 15 37 16 38 39 40 41 42 43 44 21 46 47 22 23 24 48 25 49 26 50 26 51 52 1.8961 1.8961 1.2712 1.4117 1.4675 1.4677 1.3883 1.4751 1.0218 1.5553 1.5236 1.1084 1.107 1.5482 1.106 1.1074 1.4168 1.4182 1.4294 1.4314 1.5318 1.1061 1.1072 1.5365 1.1098 1.1027 1.5364 1.11 1.1025 1.4104 1.0972 1.4081 1.0978 1.0941 1.0941 1.0991 1.1015 1.099 1.1014 1.5256 1.1068 1.1059 1.4199 1.4162 1.4114 1.097 1.4151 1.0976 1.4164 1.0959 1.4132 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 17 17 20 7 7 7 8 8 27 6 6 6 10 10 29 6 6 13 4 4 15 7 7 7 17 17 31 4 4 4 18 18 33 4 4 4 19 19 35 8 8 15 8 8 16 9 9 13 9 9 14 3 3 5 1 1 1 11 11 41 2 2 2 12 12 43 5 5 5 21 21 46 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 12 20 45 45 8 27 28 27 28 28 10 29 30 29 30 30 13 14 14 15 16 16 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 15 37 37 16 38 38 13 39 39 14 40 40 5 10 10 11 41 42 41 42 42 12 43 44 43 44 44 21 46 47 46 47 47 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 121.0545 121.0127 117.9309 122.5287 118.7275 118.5341 114.0252 107.8412 108.6897 110.0444 109.6251 106.3137 113.6631 108.9907 109.589 108.4221 108.553 107.4351 121.8158 121.5093 116.6711 121.6812 121.574 116.7445 111.8692 110.0886 108.8526 111.2484 107.1469 107.4644 114.7351 110.1347 108.7341 107.6671 109.48 105.7072 114.7779 110.1922 108.6951 107.5854 109.4656 105.7422 122.1253 119.4167 118.4571 122.1348 119.3894 118.4735 121.1527 120.906 117.9388 121.1701 120.7644 118.065 122.1418 122.3448 115.5107 110.7424 104.9492 105.0998 112.8059 111.682 111.0781 110.7952 104.9973 105.1604 112.8044 111.6007 111.0136 113.1059 109.4785 105.166 110.0208 110.7979 108.0614 120.1856 120.9154 118.8982 120.5677 119.1665 120.2588 120.6838 119.536 119.7796 120.1662 119.8734 119.9588 120.038 119.9257 120.0361 119.6458 120.156 120.1973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 20 20 45 45 17 17 17 45 45 45 8 8 8 27 27 27 28 28 28 7 7 27 27 28 28 6 6 6 29 29 29 30 30 30 6 6 14 14 6 6 13 13 4 4 16 16 4 4 15 15 7 7 31 31 32 32 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 8 8 37 37 8 8 38 38 5 5 46 46 47 47 20 20 23 23 20 20 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 16 16 16 16 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 15 16 15 16 18 33 34 18 33 34 19 35 36 19 35 36 3 10 3 10 21 46 47 21 46 47 10 29 30 10 29 30 10 29 30 13 14 13 14 13 14 17 31 32 17 31 32 17 31 32 15 37 15 37 16 38 16 38 13 39 13 39 14 40 14 40 3 5 3 5 3 5 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 9 39 9 39 9 40 9 40 22 23 22 23 22 23 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 179.9315 0.1392 -0.5695 179.6382 -79.1808 42.4739 157.8665 101.3052 -137.0401 -21.6475 -77.6997 43.9224 159.3663 101.8145 -136.5634 -21.1195 -0.378 179.0289 174.2797 -6.3134 113.6915 -123.2343 -7.3473 -60.9761 62.0981 177.9851 -59.5902 179.3663 62.056 177.8836 56.84 -60.4703 63.0242 -58.0194 -175.3297 113.6121 -65.6499 -125.0757 55.6623 -8.4894 172.2486 -65.3224 58.9135 176.465 56.039 -179.7251 -62.1736 172.4567 -63.3073 54.2442 -178.9397 1.4083 0.3562 -179.2958 179.1868 -1.3722 -0.1114 179.3296 -179.8939 -0.4881 -0.0921 179.3137 -179.8659 0.4038 0.3321 -179.3983 -51.8417 128.7527 -175.4268 5.1676 67.3824 -112.0231 -68.707 48.5819 174.5278 168.3028 -74.4083 51.5376 53.8441 171.133 -62.9211 -67.4621 49.9219 175.7145 169.5062 -73.1098 52.6828 55.0572 172.4412 -61.7662 -0.2586 -179.6815 179.3967 -0.0262 -0.2356 179.5018 -179.6815 0.0559 -62.3271 118.0241 174.8994 -4.7494 55.4681 -124.1806 -179.7805 -0.7471 -0.1247 178.9087 179.749 0.0262 0.0959 -179.627 0.0123 179.5547 -179.0105 0.5319 0.0456 -179.7768 179.7677 -0.0546 0.1303 179.8032 -179.4117 0.2612 -0.1589 -179.8316 179.6633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.14349999999973 AuxInfo=1/0/N:26,24,25,7,22,23,6,10,13,14,15,16,18,19,11,12,20,8,21,9,17,1,2,5,4,3/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,26.1/rA:52ClClO1NNCCC3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4;s7;s4;s4;s8;s8;s9s13;s9s14;s3s5s10;s1s11;s2s12;s5;s20;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s5;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2534208 0.0854891 0.0787812 -9.99082 -9.95862 -9.95674 -9.95039 -9.94994 -9.94834 -9.93293 -9.91367 -9.90846 -9.90721 -9.90672 -9.90603 -9.90365 -9.90315 -9.90218 -9.90173 -9.90064 -9.90004 -9.89828 -9.89797 -9.89321 -9.17827 -9.17527 -7.00364 -7.00067 -6.99027 -6.98992 -6.98729 -6.98692 -0.96548 -0.87908 -0.83678 -0.80231 -0.79804 -0.78668 -0.78008 -0.73291 -0.70310 -0.69961 -0.68863 -0.68301 -0.67881 -0.65266 -0.63051 -0.61183 -0.57907 -0.57582 -0.55389 -0.55300 -0.54422 -0.53107 -0.51907 -0.51120 -0.48410 -0.47201 -0.46432 -0.44939 -0.43738 -0.42681 -0.42554 -0.42078 -0.41350 -0.41235 -0.40852 -0.40673 -0.40259 -0.39594 -0.38772 -0.38250 -0.38090 -0.38011 -0.37197 -0.36687 -0.36117 -0.35033 -0.34683 -0.34312 -0.34077 -0.33589 -0.32877 -0.32572 -0.32330 -0.31063 -0.30912 -0.30089 -0.29660 -0.28915 -0.28532 -0.27132 -0.26244 -0.26023 -0.25746 -0.24693 -0.23813 -0.23336 -0.22951 -0.20924 -0.19908 -0.17153 -0.04547 -0.04218 -0.03989 -0.02483 -0.01096 -0.00237 -0.00114 0.06506 0.07188 0.07787 0.08265 0.08629 0.09145 0.09449 0.09667 0.09817 0.10332 0.10456 0.10888 0.11179 0.11343 0.12189 0.12691 0.12855 0.13305 0.13567 0.13651 0.14314 0.14820 0.15447 0.15581 0.16001 0.16576 0.17015 0.17356 0.17717 0.18047 0.18111 0.18563 0.19086 0.19487 0.20115 0.20439 0.21338 0.22393 0.23108 0.23287 0.23705 0.24134 0.24612 0.25365 0.25655 0.26559 0.26954 0.27266 0.27719 0.28812 0.29078 0.29309 0.29656 0.30171 0.30868 0.31064 0.31228 0.32183 0.32389 0.33638 0.33739 0.33984 0.34361 0.34650 0.35417 0.36285 0.36436 0.37173 0.37226 0.37443 0.38164 0.38475 0.38801 0.39251 0.39843 0.40595 0.40752 0.41293 0.42079 0.42762 0.43278 0.43701 0.44028 0.44485 0.45466 0.45676 0.45929 0.46828 0.47783 0.47899 0.48075 0.49049 0.49920 0.50354 0.50840 0.51821 0.52140 0.53763 0.54517 0.55443 0.56034 0.56620 0.58798 0.59198 0.60199 0.60735 0.61042 0.62566 0.63089 0.64359 0.65164 0.65244 0.66777 0.67514 0.68566 0.68936 0.69596 0.69912 0.71336 0.72556 0.73643 0.74358 0.74914 0.76485 0.77514 0.79272 0.80178 0.80605 0.81007 0.83737 0.84250 0.87894 0.88153 0.89126 0.90251 0.91050 0.91376 0.92522 0.94072 0.95121 0.95436 0.96842 0.97557 0.97720 0.98056 0.99798 1.00622 1.01553 1.03459 1.05298 1.06369 1.06493 1.08882 1.09070 1.10858 1.11368 1.12289 1.12598 1.13208 1.13480 1.14648 1.16159 1.17016 1.19111 1.20048 1.20204 1.21235 1.23788 1.24975 1.26576 1.27053 1.31367 1.33408 1.37176 1.38438 1.42255 1.44741 1.46234 1.49670 1.52642 1.54174 1.58409 1.74631 5.89693 5.89971 5.90655 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-0.00084 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.9840 0.9015 -0.9991 2.3973 -195.8596 -162.3271 -171.7301 20.3904 -0.0212 5.9975 -19.2207 14.3119 4.9088 20.3904 -0.0212 5.9975 248.9032 -30.2014 -122.4964 49.2230 -46.5235 -83.9088 148.7339 -21.5739 -43.5137 -6.7654 -13998.9159 -3297.5704 -2525.7910 1324.3730 436.0083 755.5406 -340.0772 615.8687 -389.3483 -2934.9675 -2703.6739 -967.1114 -119.6544 104.1158 316.4614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.14349999999973 AuxInfo=1/0/N:26,24,25,7,22,23,6,10,13,14,15,16,18,19,11,12,20,8,21,9,17,1,2,5,4,3/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,26.1/rA:52ClClO1NNCCC3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4;s7;s4;s4;s8;s8;s9s13;s9s14;s3s5s10;s1s11;s2s12;s5;s20;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s5;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2134953 0.0851977 0.0742824 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= 314 314 314 314 314 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 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 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= 23436 NPrTT= 116062 LenC2= 19174 LenP2D= 57181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.31D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 315 315 315 315 315 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1918.73625792230 -1918.79433680035 -0.058078878044 -1919.02599037738 -0.231653577028 -1917.84183754741 1.184152829967 -1919.03211553066 -1.190277983254 -1919.16207313845 -0.129957607789 -1919.16501058089 -0.002937442439 -1919.16569473717 -0.000684156274 -1919.16585010171 -0.000155364542 -1919.16585956097 -0.000009459261 -1919.16594962452 -0.000090063549 -1919.16595535596 -0.000005731441 -1919.16595305877 0.000002297191 -1919.16595587533 -0.000002816560 -1919.16595594859 -0.000000073260 -1919.16595595106 -0.000000002476 -1919.16595595120 -0.000000000143 -1919.16595595118 0.000000000020 -1919.16595595125 -0.000000000065 -1919.16595595 19 1.912428168209e+03 -9.710495939450e+03 3.278640344486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. -7.80548752e-01 3.54675921e-01 -3.93082354e-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 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 1 1 1 -0.019380664 0.033024079 -0.006696484 -0.027759282 -0.008892312 0.022763625 0.068061850 -0.013772645 -0.012425963 -0.013269839 0.012003389 -0.012110235 0.008835266 0.000086040 -0.001620545 0.009613384 0.004578365 -0.010031451 0.003619457 -0.010023944 -0.011336969 0.008853731 0.000046798 -0.004093015 -0.012394250 0.004065446 0.013460619 -0.006401487 -0.010164504 0.005665810 0.005157924 -0.011375988 0.014351558 0.004495998 0.000091043 -0.002626100 0.005820805 0.004084547 -0.001013685 0.000057836 -0.004667842 -0.002308874 -0.002856460 0.005708129 0.002864913 -0.004935645 -0.002416101 -0.000275940 -0.062583636 0.015075318 0.024383177 0.012339218 -0.030202482 -0.005918254 0.028985264 0.014043148 -0.010434549 0.005836118 -0.005659712 0.012116921 0.001056516 -0.005419427 0.012033720 0.006140021 -0.008923830 -0.003088892 -0.001741443 0.002459669 0.003289484 0.004997731 -0.001737076 -0.008997652 -0.005503262 0.009952788 0.001356060 0.000788245 0.007938915 -0.007875274 0.001339946 -0.002243373 0.000444989 -0.003874061 -0.001453336 0.000331692 -0.001986430 0.000511859 0.001493929 -0.000034313 -0.000240753 0.000339476 0.002232693 0.003113697 -0.000436607 0.001522998 0.003641665 -0.001755930 -0.001585174 0.006180082 -0.001917058 0.006037566 -0.002728898 -0.007712901 -0.004398561 -0.004973047 0.002827095 0.006803616 -0.005108052 0.002543449 0.001059915 0.000278584 -0.000747167 -0.000374691 -0.003860939 -0.001696836 0.001892143 0.002646132 0.002349632 -0.003671394 -0.002466471 -0.000497317 -0.001958551 -0.001010057 0.004891356 0.000933438 0.001581669 0.001806923 -0.002964610 0.002913309 -0.004110741 -0.001222882 -0.000427397 -0.000180233 -0.004780026 -0.003531447 -0.000740626 -0.000231427 -0.000111542 -0.004699160 -0.011185872 -0.000421288 -0.003691815 0.000725049 -0.000536052 0.000794330 -0.002691111 0.000385089 0.005800473 0.002478978 -0.000695514 -0.003832391 -0.002198916 0.004804008 0.000443285 0.000298282 0.003850260 -0.003479852 0.068061850 0.010948548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1919.19140264770 -1919.19141435128 -0.000011703578 -1919.19141414263 0.000000208656 -1919.19141441111 -0.000000268486 -1919.19141442152 -0.000000010406 -1919.19141442459 -0.000000003067 -1919.19141442464 -0.000000000052 -1919.19141442471 -0.000000000075 -1919.19141442 8 1.911394140587e+03 -9.558607318302e+03 3.203408523425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.034207 -0.030820 -0.021810 -0.017398 0.054727 0.069520 0.074139 0.080293 0.083064 0.085895 0.093078 0.097261 0.100241 0.107604 0.108454 0.108961 0.111430 0.115440 0.118675 0.125549 0.128862 0.130858 0.135189 0.139353 0.139589 0.145945 0.147072 0.149916 0.154257 0.159315 0.167496 0.169593 0.172994 0.175595 0.181374 0.186490 0.188741 0.195770 0.199970 0.205583 0.212437 0.213897 0.222765 0.229600 0.235307 0.238725 0.243694 0.246644 0.248487 0.261918 0.264331 0.269544 0.277097 0.277659 0.282756 0.283463 0.293257 0.298479 0.299945 0.305737 0.312882 0.317513 0.318385 0.322908 0.334303 0.334990 0.337739 0.344345 0.345989 0.350356 0.354078 0.360619 0.368387 0.372261 0.374046 0.377897 0.380705 0.382432 0.396431 0.399613 0.401015 0.404308 0.408552 0.414426 0.420906 0.426904 0.428938 0.430775 0.433839 0.440645 0.445014 0.445532 0.460446 0.465382 0.468242 0.475884 0.484022 0.495028 0.500443 0.506659 0.511542 0.512628 0.524380 0.534612 0.542047 0.552109 0.565882 0.582638 0.591011 0.597265 0.603979 0.616264 0.619164 0.624687 0.634434 0.639212 0.650677 0.658147 0.674515 0.682545 0.698932 0.702704 0.703976 0.716008 0.735716 0.745399 0.755769 0.758011 0.776201 0.786325 0.787179 0.798541 0.805256 0.811958 0.851371 0.860356 0.865286 0.889608 0.891297 0.895962 0.902703 0.908850 0.938221 0.940996 0.943398 0.953059 0.961165 0.970547 0.983018 0.992273 0.998225 1.012657 1.025180 1.039416 1.056334 1.072536 1.088196 1.101433 1.104066 1.108333 1.110226 1.122211 1.127593 1.130368 1.142495 1.145132 1.155983 1.164553 1.167904 1.177361 1.199617 1.212129 1.234588 1.247507 1.256096 1.268825 1.316005 1.347691 1.382026 1.417182 1.428093 1.446408 1.461950 1.498266 1.552818 1.583226 1.738577 5.901006 5.902175 5.908730 5.917721 5.935477 5.936254 8.630490 8.685164 22.300722 22.321923 22.436337 22.471550 22.480846 22.525139 22.550529 22.564452 22.581481 22.583008 22.606066 22.612059 22.617222 22.645873 22.652979 22.665276 22.672765 22.689652 22.743618 22.772653 22.808818 31.490374 31.557495 41.580936 217.500691 217.561282 137.017147 137.017146 29.117576 22.047003 22.045586 15.958003 15.957766 15.957776 15.958088 15.958213 15.957250 15.957391 15.955580 15.955988 15.954798 15.956333 15.956103 15.954614 15.954509 15.954212 15.956034 15.955525 15.954438 15.954073 15.958469 15.956973 21.398300 21.398297 20.479945 20.479925 20.497070 20.497713 20.497069 20.497726 2.439504 1.785191 2.088191 1.517297 1.911994 2.124757 2.190105 1.471801 1.607944 2.023039 1.716255 1.607228 1.659882 1.791763 1.697396 1.584894 1.733746 1.562500 1.428970 1.458000 1.544493 1.475017 1.527677 1.320831 1.267203 1.074417 1.161928 1.270098 1.157481 1.211936 1.190241 1.244964 1.142005 1.364327 1.316962 1.241173 1.290165 1.481371 1.311772 1.240739 1.223929 1.347337 1.289363 1.423601 1.486409 1.325586 1.583270 1.333664 1.670561 1.364449 1.113653 1.516992 1.469090 1.388056 1.332309 1.359697 1.456628 1.331673 1.373000 2.039527 2.321396 2.304319 2.309828 1.643367 1.324914 1.141168 1.142394 1.891929 2.288011 1.593056 1.423499 1.513931 1.603014 2.351615 2.020102 1.630188 2.064156 1.246311 1.501174 1.179919 1.317555 1.491696 1.514028 1.221144 1.164294 1.158927 1.316992 1.258651 1.253839 1.399775 1.246058 1.189148 1.237062 1.212641 1.240887 1.297247 1.376243 1.320103 1.437236 1.264040 1.240255 1.201412 1.331112 1.289254 1.238246 1.276586 1.305869 1.199482 1.374707 1.337142 1.396125 1.092699 1.379141 1.219232 1.399753 1.325965 1.375892 1.407356 1.427996 1.305653 1.335197 1.323504 1.417028 1.364418 1.443759 1.559070 1.391678 1.485773 1.477964 1.283439 1.618228 1.573080 1.677802 1.999234 1.589091 1.672862 1.579589 1.635798 1.771236 1.723135 1.921026 1.856890 1.618058 1.650790 1.900043 2.156605 1.673168 1.678421 1.851869 2.087737 1.881156 2.186509 2.065825 1.762577 2.246016 1.914405 2.042874 1.926868 2.080611 2.110949 2.182287 1.732030 2.237253 1.799736 2.246198 2.114403 2.041995 2.149985 1.917310 2.071635 2.084583 2.494713 2.123162 2.361168 1.938910 2.206066 1.984051 1.961428 1.803962 2.324185 2.599495 2.364057 2.676610 2.259215 3.076138 2.477117 2.547958 2.901286 2.421812 2.552801 2.021333 1.915463 2.306089 2.812589 2.771518 3.112241 2.371363 3.116724 2.487414 2.855355 2.664468 2.580988 2.522085 2.445364 2.633020 2.457709 2.512204 2.666594 2.905509 3.055196 2.975965 3.025053 2.944903 2.920664 2.986702 2.882388 2.980640 2.876333 2.954785 3.011542 3.008313 2.892122 2.890667 3.014299 2.979725 2.990759 2.993455 3.094432 2.897156 2.903789 2.821198 2.653883 2.740222 2.664365 2.722544 2.737125 2.674103 2.841817 2.844210 2.815214 2.696625 2.762964 2.598856 2.692237 2.879432 2.711301 2.936645 2.735840 2.809494 2.762219 2.838836 2.780383 2.842723 2.801165 2.822818 3.168401 3.124597 3.357145 4.001265 5.181648 16.521573 16.521780 16.551811 16.563836 16.535098 16.521616 34.749274 34.772684 57.408646 57.409905 57.406621 57.408589 57.407304 57.410559 57.406431 57.413141 57.381304 57.408364 57.404892 57.400538 57.384576 57.397991 57.385170 57.387780 57.392406 57.381768 57.399660 57.381678 57.384285 80.073764 80.070105 105.843288 561.678882 561.745177 1.911394140587D+03 PT37823.400S 2018-03-21T15:49:00.000+01:00 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74381 1.22407 0.97366 1.01215 1.08059 0.92135 1.79800 1.78783 1.80289 0.22784 0.22837 0.22743 0.86154 0.73571 0.92359 0.86709 0.62908 0.97263 0.74381 1.22407 0.97361 1.01230 1.08062 0.92063 1.78908 1.80205 1.79755 0.22834 0.22756 0.22778 0.75078 0.91257 0.85673 0.66339 0.94570 0.85839 1.13241 0.85927 0.96691 0.83973 1.07738 1.24035 1.10346 0.20469 0.41938 0.39634 1.15918 0.83106 0.81190 0.75324 0.93658 0.96235 1.16964 0.04925 0.09953 0.37780 1.15925 0.83105 0.83154 0.71729 0.97423 0.99554 1.11834 0.14560 0.18503 0.39474 1.17422 0.81411 0.71802 0.69297 0.89171 0.88659 0.91214 0.16329 0.13635 0.20234 1.17429 0.81423 0.72467 0.62397 0.92783 0.87751 0.85343 0.21942 0.12244 0.08352 1.17432 0.81394 0.75192 0.37616 0.90231 0.90084 0.81053 -0.17569 -0.22404 0.12646 1.17439 0.81404 0.76531 0.32383 0.86151 0.91343 0.80519 -0.10105 -0.11669 0.10742 1.17422 0.81415 0.72255 0.66930 0.90338 0.90913 0.88035 0.15721 0.19406 0.10620 1.17433 0.81423 0.73111 0.63494 0.81835 0.92268 0.88912 0.11571 0.24222 0.10722 1.17432 0.81423 0.73036 0.64200 0.97041 0.79336 0.87000 0.28631 0.07848 0.05696 1.17436 0.81387 0.74995 0.57537 0.93234 0.90382 0.79467 0.20973 0.12197 0.20587 1.17434 0.81394 0.74753 0.56434 0.91591 0.91465 0.80402 0.06886 0.20140 0.23586 1.17427 0.81400 0.74421 0.53068 0.90328 0.90979 0.84179 0.05287 0.17822 0.24900 1.17427 0.81403 0.74439 0.53368 0.93404 0.88673 0.83481 0.15139 0.08481 0.23578 1.17452 0.81401 0.79280 0.24322 0.89098 0.83838 0.76711 0.03388 0.09355 0.11883 1.17436 0.81414 0.73262 0.75861 0.91605 0.78644 0.93127 0.22307 0.10286 0.15080 1.17439 0.81411 0.73415 0.75576 0.80609 0.96211 0.85704 0.11117 0.27252 0.10013 1.17426 0.81421 0.72397 0.73259 0.90295 0.84527 0.90462 0.21508 0.10228 0.17064 1.17438 0.81395 0.75966 0.35348 0.81428 0.89822 0.88543 0.07732 -0.14131 -0.12262 1.17436 0.81399 0.75267 0.55638 0.81125 0.93235 0.88682 0.20721 0.18671 0.06535 1.17436 0.81402 0.75183 0.53695 0.82017 0.90514 0.90669 0.23789 0.07704 0.21411 1.17439 0.81410 0.75543 0.51850 0.81086 0.90155 0.90898 0.20682 -0.01776 0.17105 1.17439 0.81413 0.75566 0.50885 0.81244 0.91905 0.89057 0.19108 0.15347 0.01078 1.17439 0.81415 0.75565 0.52003 0.80808 0.91245 0.90064 0.15766 0.09502 0.10235 0.51051 0.27174 0.51330 0.23846 0.51085 0.25400 0.51614 0.27856 0.51144 0.25692 0.50687 0.26245 0.51021 0.25884 0.50248 0.21533 0.51003 0.26468 0.50321 0.21155 0.51564 0.21019 0.52026 0.24533 0.52106 0.25585 0.52209 0.24707 0.50627 0.20013 0.50923 0.22444 0.50633 0.21246 0.51041 0.23112 0.49534 0.18057 0.51221 0.26479 0.49972 0.24250 0.51245 0.19398 0.52043 0.24215 0.51902 0.24676 0.51981 0.25080 0.51926 0.24663 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 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 H H H -0.017625 -0.014942 -0.239922 -0.150539 -0.352599 -0.591736 -0.421309 0.543248 0.452629 -0.530549 -0.449918 -0.416426 -0.481941 -0.440846 -0.398115 -0.393948 0.232715 -0.590224 -0.587467 -0.585868 0.487214 -0.387086 -0.438204 -0.243922 -0.230406 -0.240404 0.217752 0.248242 0.235156 0.205297 0.231645 0.230683 0.230954 0.282192 0.225294 0.285236 0.274176 0.234416 0.223087 0.230843 0.293605 0.266339 0.281212 0.258468 0.324085 0.223006 0.257784 0.293579 0.237421 0.234215 0.229392 0.234108 0.00000 -9.99545 -9.96429 -9.96335 -9.95308 -9.95303 -9.95200 -9.93804 -9.92179 -9.91400 -9.91309 -9.91294 -9.91264 -9.90973 -9.90402 -9.90349 -9.90302 -9.90289 -9.90262 -9.90151 -9.89617 -9.89489 -9.17106 -9.16995 -6.99665 -6.99555 -6.98340 -6.98301 -6.98229 -6.98188 -0.93962 -0.88027 -0.84227 -0.78192 -0.77880 -0.77822 -0.76437 -0.72591 -0.70388 -0.70141 -0.68676 -0.68053 -0.67217 -0.65573 -0.63568 -0.61418 -0.58289 -0.57633 -0.55303 -0.54947 -0.54471 -0.53331 -0.52375 -0.51007 -0.48072 -0.47183 -0.46612 -0.44786 -0.43415 -0.42976 -0.42766 -0.42158 -0.41315 -0.41039 -0.40588 -0.40292 -0.40165 -0.39130 -0.38380 -0.38137 -0.37905 -0.37497 -0.36789 -0.36544 -0.36056 -0.34752 -0.34476 -0.34344 -0.33928 -0.33379 -0.32493 -0.32425 -0.32014 -0.31139 -0.30637 -0.30291 -0.29333 -0.28767 -0.28515 -0.26510 -0.26185 -0.25784 -0.25653 -0.24660 -0.23428 -0.23345 -0.22584 -0.21236 -0.19802 -0.16959 -0.04846 -0.04560 -0.04370 -0.03421 -0.03082 -0.02181 -0.01740 0.05473 0.06952 0.07414 0.08029 0.08306 0.08590 0.09308 0.09726 0.10024 0.10760 0.10845 0.10896 0.11143 0.11544 0.11867 0.12555 0.12886 0.13086 0.13519 0.13935 0.13959 0.14595 0.14707 0.14992 0.15426 0.15932 0.16750 0.16959 0.17299 0.17560 0.18137 0.18649 0.18874 0.19577 0.19997 0.20558 0.21244 0.21390 0.22276 0.22960 0.23531 0.23873 0.24369 0.24664 0.24849 0.26192 0.26433 0.26954 0.27710 0.27766 0.28276 0.28346 0.29326 0.29848 0.29994 0.30574 0.31288 0.31751 0.31838 0.32291 0.33430 0.33499 0.33774 0.34435 0.34599 0.35036 0.35408 0.36062 0.36839 0.37226 0.37405 0.37790 0.38071 0.38243 0.39643 0.39961 0.40101 0.40431 0.40855 0.41443 0.42091 0.42690 0.42894 0.43077 0.43384 0.44065 0.44501 0.44553 0.46045 0.46538 0.46824 0.47588 0.48402 0.49503 0.50044 0.50666 0.51154 0.51263 0.52438 0.53461 0.54205 0.55211 0.56588 0.58264 0.59101 0.59726 0.60398 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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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74383 1.22405 0.97390 1.01244 1.08080 0.92756 1.80122 1.78485 1.80139 0.22788 0.22909 0.22794 0.89889 0.69146 0.90007 0.95487 0.62004 0.96819 0.74383 1.22405 0.97389 1.01245 1.08069 0.92754 1.79470 1.79970 1.79306 0.22841 0.22802 0.22849 0.81569 0.87942 0.79520 0.82169 0.91804 0.80438 1.13251 0.85920 0.97126 0.85862 1.08521 1.22755 1.06719 0.27343 0.43307 0.37123 1.15906 0.83121 0.80417 0.72192 0.94409 0.96979 1.18762 0.05460 0.07731 0.38427 1.15920 0.83111 0.82768 0.70923 0.97991 1.00616 1.11396 0.17674 0.19138 0.37353 1.17426 0.81416 0.71996 0.69157 0.88759 0.88833 0.89845 0.16704 0.14979 0.16621 1.17432 0.81425 0.72600 0.62860 0.92747 0.87702 0.84223 0.18887 0.14783 0.07455 1.17437 0.81401 0.75119 0.39622 0.89682 0.89419 0.79859 -0.18481 -0.20544 0.15290 1.17440 0.81409 0.76433 0.33169 0.86541 0.89946 0.80379 -0.11337 -0.12772 0.14391 1.17426 0.81415 0.72402 0.66145 0.87721 0.91155 0.89143 0.13316 0.19159 0.14567 1.17430 0.81427 0.73381 0.62196 0.81011 0.93605 0.89854 0.08262 0.24647 0.10097 1.17430 0.81427 0.73385 0.62157 0.96730 0.80662 0.87077 0.25505 0.09621 0.07784 1.17440 0.81390 0.75042 0.58179 0.92834 0.90170 0.77905 0.21136 0.10158 0.23024 1.17439 0.81398 0.74857 0.57357 0.91280 0.91195 0.78710 0.05456 0.20895 0.23903 1.17430 0.81407 0.74399 0.53320 0.89559 0.91078 0.83100 0.03595 0.17664 0.26436 1.17430 0.81408 0.74395 0.53882 0.92970 0.88315 0.82405 0.14635 0.06537 0.25547 1.17459 0.81409 0.79245 0.25382 0.88361 0.82679 0.75533 0.05272 0.08227 0.10615 1.17449 0.81408 0.73619 0.77059 0.94150 0.71317 0.92312 0.22260 0.10104 0.15718 1.17449 0.81408 0.73608 0.77117 0.84913 0.92780 0.80071 0.16220 0.22778 0.09217 1.17425 0.81420 0.72610 0.71258 0.85692 0.85596 0.94659 0.13603 0.07833 0.23986 1.17442 0.81401 0.75808 0.38237 0.76471 0.90038 0.91190 0.21049 -0.16270 -0.24466 1.17439 0.81402 0.75249 0.56019 0.75961 0.93519 0.91744 0.23694 0.13273 0.08906 1.17440 0.81406 0.75186 0.55525 0.76472 0.91334 0.93186 0.25626 0.06153 0.21521 1.17442 0.81414 0.75567 0.52404 0.75380 0.91045 0.93901 0.24484 -0.04239 0.15689 1.17442 0.81416 0.75585 0.52150 0.75613 0.92741 0.91881 0.24039 0.10662 0.00609 1.17442 0.81418 0.75555 0.53313 0.75859 0.92960 0.91319 0.24404 0.11371 0.00652 0.51205 0.27837 0.51455 0.26695 0.51075 0.24927 0.51512 0.27956 0.51291 0.26512 0.50825 0.25810 0.51088 0.25545 0.51045 0.21623 0.51048 0.25345 0.51050 0.21678 0.51617 0.22864 0.51692 0.25595 0.51894 0.25582 0.51940 0.26227 0.51011 0.20019 0.50961 0.22902 0.51073 0.20164 0.50959 0.22802 0.49498 0.19817 0.51409 0.26154 0.50237 0.23310 0.51404 0.23163 0.51602 0.25175 0.51566 0.25282 0.51601 0.25694 0.51571 0.25336 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 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 H H H -0.068458 -0.069238 -0.279260 -0.134048 -0.368892 -0.557361 -0.401151 0.511956 0.444010 -0.524478 -0.419105 -0.417774 -0.472785 -0.424904 -0.379896 -0.375246 0.258173 -0.553940 -0.555598 -0.540831 0.491007 -0.372060 -0.438505 -0.230859 -0.221399 -0.242938 0.209576 0.218502 0.239976 0.205314 0.221976 0.233648 0.233677 0.273326 0.236073 0.272721 0.255188 0.227132 0.225239 0.218328 0.289702 0.261368 0.287626 0.262397 0.306854 0.224371 0.264522 0.254330 0.232226 0.231517 0.227051 0.230937 0.00000 -8.12929558e-01 4.83923839e-01 4.78586737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0663 1.2300 1.2164 2.6948 -191.8550 -160.1635 -172.4927 23.2668 6.3081 4.2119 -17.0179 14.6736 2.3444 23.2668 6.3081 4.2119 152.7303 -11.1465 -85.0314 43.1876 -43.5445 3.2659 157.1858 -23.8507 -16.7018 -19.3828 -14130.1138 -3988.3665 -2454.4056 1117.7628 -77.2809 548.0972 -378.4533 56.6186 -439.6960 -3123.6520 -2747.3709 -1053.3174 -66.1183 -16.6083 234.3732 0 -1919.1914144 6.484E-9 6.052E-6 -12.6523976,10.9094294,1.7429682,17.2983305,4.6899092,3.1314095 C01 [X(C21H26Cl2N2O1)] -0.8129296 0.4839238 0.4785867 @ 0.000005221 -0.000000689 0.000006589 0.000003494 0.000002038 0.000002309 -0.000014545 0.000007386 0.000000542 0.000003324 0.000001832 -0.000004203 0.000026841 0.000009773 0.000002715 -0.000000386 0.000003345 -0.000009361 -0.000002581 -0.000001172 0.000010009 -0.000006175 0.000004799 -0.000014500 -0.000007280 0.000009504 0.000000783 -0.000003989 -0.000007918 -0.000018155 0.000000106 0.000006505 0.000006597 0.000005336 0.000000521 0.000004889 0.000006624 -0.000005962 -0.000004963 0.000000932 0.000006266 0.000001757 -0.000008711 -0.000001349 0.000005128 0.000004586 0.000004032 -0.000003661 0.000008650 -0.000017319 0.000002267 -0.000002088 0.000011448 -0.000003982 0.000002552 0.000005492 0.000003721 -0.000021717 -0.000025687 -0.000001761 0.000012322 -0.000002035 -0.000009668 -0.000002246 -0.000006421 0.000005110 0.000004262 -0.000005476 0.000001748 0.000003568 0.000001309 0.000004364 0.000003806 -0.000002988 0.000000793 0.000002715 -0.000000970 0.000004403 -0.000004200 0.000001505 -0.000001102 -0.000001092 0.000000974 0.000007122 -0.000005738 0.000000556 -0.000008151 -0.000001946 -0.000005551 -0.000005955 -0.000000173 0.000000200 -0.000002175 -0.000002167 0.000000115 0.000000746 -0.000001928 0.000003127 0.000003415 0.000000745 0.000003174 -0.000001797 -0.000000388 -0.000002618 0.000002751 -0.000002017 0.000002866 -0.000004799 -0.000001919 -0.000000408 0.000005542 -0.000005171 0.000002175 -0.000002647 0.000004719 0.000003316 0.000002382 0.000001019 -0.000000207 -0.000001021 -0.000001979 0.000007158 -0.000000602 -0.000002374 0.000005956 -0.000002272 0.000001540 -0.000002720 -0.000002303 0.000003245 -0.000000810 0.000007034 -0.000005979 -0.000003594 0.000001819 -0.000004764 -0.000000749 0.000002421 -0.000002221 0.000000853 -0.000004279 -0.000000547 -0.000001382 -0.000001440 -0.000000267 -0.000004966 0.000002630 0.000001213 -0.000001296 0.000001085 0.000004179 -0.000003119 0.000004433 0.000003591 -0.000000819 0.000003694 367.14349999999973 AuxInfo=1/0/N:26,24,25,7,22,23,6,10,13,14,15,16,18,19,11,12,20,8,21,9,17,1,2,5,4,3/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,26.1/rA:52ClClO1NNCCC3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4;s7;s4;s4;s8;s8;s9s13;s9s14;s3s5s10;s1s11;s2s12;s5;s20;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s5;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000278929 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.14349999999973 0 1 AuxInfo=1/0/N:26,24,25,7,22,23,6,10,13,14,15,16,18,19,11,12,20,8,21,9,17,1,2,5,4,3/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,26.1/rA:52ClClO1NNCCC3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4;s7;s4;s4;s8;s8;s9s13;s9s14;s3s5s10;s1s11;s2s12;s5;s20;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s5;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25772.inp" -scrdir="/scratch/" chk=000278929-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 000278929 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 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 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 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 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| 0.000323 0.000074 0.094799 0.023977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.841388e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2524.6132705603 328 752 328 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H26Cl2N2O 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 0 367.14349999999973 AuxInfo=1/0/N:26,24,25,7,22,23,6,10,13,14,15,16,18,19,11,12,20,8,21,9,17,1,2,5,4,3/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)(22,23)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,21.3,26.1/rA:52ClClO1NNCCC3C3CCCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4;s7;s4;s4;s8;s8;s9s13;s9s14;s3s5s10;s1s11;s2s12;s5;s20;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s5;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2134953 0.0851977 0.0742824 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 116062 LenC2= 19174 LenP2D= 57181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.31D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 314 314 314 315 315 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1918.76332118835 -1918.74585809970 0.017463088643 -1919.01081099205 -0.264952892343 -1918.79460494659 0.216206045458 -1919.16529916902 -0.370694222431 -1919.18636151552 -0.021062346499 -1919.19060245369 -0.004240938175 -1919.19114847094 -0.000546017243 -1919.19117742147 -0.000028950533 -1919.19118327254 -0.000005851074 -1919.19129312308 -0.000109850533 -1919.19130354394 -0.000010420861 -1919.19130155931 0.000001984626 -1919.19130394172 -0.000002382406 -1919.19130396782 -0.000000026103 -1919.19130397014 -0.000000002321 -1919.19130397027 -0.000000000128 -1919.19130397023 0.000000000042 -1919.19130397 18 1.911394514391e+03 -9.558607853072e+03 3.203408764150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 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= 939523244 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= 700000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 4.85D+02 1.06D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.30D+02 2.16D+00. 156 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 3.87D-01 4.31D-02. 156 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 2.03D-04 1.11D-03. 94 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 2.80D-08 1.13D-05. 7 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 1.75D-12 8.15D-08. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 2.08D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 728 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.711 -24.016 288.984 -4.386 -6.044 210.994 440.573 -64.859 541.899 -31.229 -7.973 389.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9611.100S 2018-03-21T16:29:21.000+01:00 -100.69239 -100.69123 -18.72675 -14.02902 -14.02654 -9.99545 -9.96429 -9.96333 -9.95308 -9.95303 -9.95199 -9.93804 -9.92178 -9.91399 -9.91310 -9.91294 -9.91264 -9.90973 -9.90402 -9.90349 -9.90303 -9.90288 -9.90262 -9.90151 -9.89618 -9.89490 -9.17107 -9.16991 -6.99666 -6.99551 -6.98342 -6.98302 -6.98226 -6.98185 -0.93962 -0.88027 -0.84227 -0.78192 -0.77881 -0.77821 -0.76437 -0.72592 -0.70388 -0.70141 -0.68676 -0.68054 -0.67217 -0.65573 -0.63568 -0.61418 -0.58289 -0.57633 -0.55303 -0.54947 -0.54471 -0.53331 -0.52375 -0.51007 -0.48072 -0.47183 -0.46613 -0.44786 -0.43415 -0.42975 -0.42766 -0.42159 -0.41316 -0.41039 -0.40588 -0.40292 -0.40165 -0.39130 -0.38380 -0.38137 -0.37905 -0.37497 -0.36790 -0.36544 -0.36056 -0.34753 -0.34476 -0.34344 -0.33927 -0.33379 -0.32493 -0.32425 -0.32014 -0.31139 -0.30637 -0.30291 -0.29333 -0.28768 -0.28515 -0.26510 -0.26184 -0.25785 -0.25650 -0.24660 -0.23427 -0.23345 -0.22585 -0.21235 -0.19801 -0.16959 -0.04847 -0.04559 -0.04369 -0.03420 -0.03082 -0.02181 -0.01741 0.05472 0.06952 0.07415 0.08030 0.08306 0.08590 0.09307 0.09726 0.10025 0.10761 0.10845 0.10897 0.11142 0.11544 0.11868 0.12555 0.12885 0.13086 0.13521 0.13935 0.13959 0.14595 0.14707 0.14991 0.15425 0.15930 0.16750 0.16959 0.17299 0.17561 0.18136 0.18649 0.18874 0.19576 0.19996 0.20558 0.21243 0.21390 0.22276 0.22960 0.23531 0.23875 0.24371 0.24667 0.24850 0.26193 0.26433 0.26954 0.27712 0.27766 0.28275 0.28347 0.29325 0.29850 0.29997 0.30573 0.31287 0.31751 0.31838 0.32291 0.33428 0.33498 0.33772 0.34436 0.34599 0.35034 0.35407 0.36061 0.36840 0.37225 0.37402 0.37788 0.38070 0.38244 0.39646 0.39961 0.40104 0.40430 0.40856 0.41443 0.42093 0.42695 0.42896 0.43078 0.43384 0.44066 0.44502 0.44553 0.46046 0.46538 0.46823 0.47589 0.48403 0.49504 0.50046 0.50665 0.51153 0.51261 0.52436 0.53459 0.54203 0.55212 0.56588 0.58263 0.59099 0.59729 0.60396 0.61627 0.61915 0.62470 0.63446 0.63920 0.65070 0.65814 0.67449 0.68254 0.69893 0.70271 0.70398 0.71600 0.73572 0.74540 0.75575 0.75802 0.77618 0.78632 0.78716 0.79854 0.80527 0.81195 0.85136 0.86033 0.86529 0.88962 0.89130 0.89596 0.90270 0.90885 0.93822 0.94099 0.94340 0.95305 0.96119 0.97055 0.98301 0.99228 0.99821 1.01262 1.02516 1.03941 1.05632 1.07252 1.08821 1.10145 1.10407 1.10833 1.11023 1.12221 1.12759 1.13037 1.14250 1.14513 1.15598 1.16455 1.16789 1.17736 1.19960 1.21211 1.23458 1.24749 1.25609 1.26881 1.31600 1.34773 1.38201 1.41718 1.42809 1.44642 1.46194 1.49826 1.55282 1.58326 1.73858 5.90103 5.90225 5.90872 5.91770 5.93549 5.93627 8.63049 8.68516 22.30072 22.32192 22.43633 22.47155 22.48085 22.52514 22.55053 22.56445 22.58148 22.58301 22.60606 22.61206 22.61722 22.64587 22.65298 22.66527 22.67276 22.68965 22.74362 22.77265 22.80882 31.49039 31.55750 41.58095 217.50070 217.56129 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 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 H H H -0.068584 -0.069232 -0.279232 -0.134207 -0.368730 -0.557560 -0.401207 0.512442 0.443790 -0.524510 -0.419036 -0.417594 -0.472993 -0.425097 -0.379762 -0.375125 0.257963 -0.553770 -0.555624 -0.540915 0.491092 -0.372003 -0.438559 -0.230923 -0.221307 -0.242942 0.209587 0.218536 0.240019 0.205347 0.222001 0.233708 0.233659 0.273332 0.236038 0.272695 0.255256 0.227148 0.225216 0.218323 0.289673 0.261335 0.287621 0.262397 0.306830 0.224372 0.264530 0.254251 0.232239 0.231541 0.227030 0.230943 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 Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C -0.068584 -0.069232 -0.279232 -0.134207 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8216 11.1357 16.0487 20.8894 27.9629 30.7885 39.9432 48.1675 64.4712 70.0550 78.8751 89.2991 101.7681 116.9069 147.3083 179.5748 183.1009 207.6153 218.8002 257.7436 280.6682 295.3989 324.9520 341.5913 366.7276 374.2791 382.6843 404.9422 413.4900 426.6455 433.0082 464.8083 497.5555 502.7482 524.5965 552.6363 559.1485 594.9846 597.6311 602.0344 603.2144 617.2709 637.4248 642.1510 687.5662 707.8727 726.0824 755.4225 766.4331 793.9925 809.2187 812.2357 828.2752 848.5533 858.2947 865.2857 868.0612 880.5673 919.2851 921.6652 937.3457 945.4909 957.5535 979.9806 985.2938 988.9929 990.7778 997.4607 1001.1288 1005.7894 1014.5484 1025.9153 1029.0874 1045.3840 1048.2583 1085.9109 1098.5367 1126.4902 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