Gaussian 09 GINC-KIMIK2031 CBGUSER 000254906 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 401.13829999999973 0 1 AuxInfo=1/0/N:28,25,18,19,15,17,23,26,27,24,21,22,9,14,10,12,13,11,20,16,1,2,6,7,8,5,4,3/E:(8,9)(11,12)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,19.3,20.3,26.1,27.1/rA:53ClClOO1O1NNNCC3CC3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s10;s6s12;s6s10;s12;s3s4s11;s13;s15;s17s18;s5s7;s8;s8;s20;s8s23;s3;s1s21;s2s22;s25;s9;s9;s11;s14;s6;s7;s15;s17;s18;s19;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15767.inp" -scrdir="/scratch/" chk=000254906.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 000254906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 35 35 16 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 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 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 17 17 18 18 19 20 21 21 21 22 22 22 23 23 24 25 25 25 26 26 27 27 28 28 28 26 27 16 25 16 20 13 14 33 11 20 34 21 22 24 10 11 29 30 12 14 16 31 13 15 17 32 18 35 19 36 19 37 38 23 26 39 40 27 41 42 24 43 44 28 45 46 47 48 49 50 51 52 53 1.7885 1.788 1.3692 1.4636 1.2095 1.2293 1.4042 1.41 1.0 1.4691 1.4047 1.0182 1.4827 1.4814 1.3881 1.4837 1.5464 1.1127 1.113 1.4446 1.3883 1.5356 1.1362 1.4363 1.4078 1.4104 1.0776 1.3838 1.0887 1.383 1.0843 1.4206 1.0881 1.0896 1.4657 1.5325 1.117 1.1151 1.5299 1.1181 1.1167 1.3585 1.0829 1.1084 1.515 1.1051 1.1045 1.1076 1.1055 1.1076 1.1084 1.0983 1.0998 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 16 13 13 14 11 11 20 21 21 22 10 10 10 11 11 29 9 9 12 7 7 7 9 9 16 10 10 13 6 6 12 6 6 10 12 12 18 3 3 4 13 13 19 15 15 19 17 17 18 5 5 7 8 8 8 26 26 39 8 8 8 27 27 41 20 20 24 8 8 23 3 3 3 28 28 45 1 1 1 21 21 47 2 2 2 22 22 49 25 25 25 51 51 52 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 14 33 33 20 34 34 22 24 24 11 29 30 29 30 30 12 14 14 9 16 31 16 31 31 13 15 15 12 17 17 10 32 32 18 35 35 4 11 11 19 36 36 19 37 37 18 38 38 7 23 23 26 39 40 39 40 40 27 41 42 41 42 42 24 43 43 23 44 44 28 45 46 45 46 46 21 47 48 47 48 48 22 49 50 49 50 50 51 52 53 52 53 53 118.0673 108.4132 126.0045 125.5635 120.3634 116.0732 122.3232 117.5627 121.4825 118.6989 113.2321 110.1027 110.3866 108.5967 108.5628 105.6599 126.2 126.2594 107.5403 111.1167 112.4882 108.6307 108.5016 109.2567 106.7148 106.9714 133.9785 119.05 107.6502 130.3632 121.9861 109.4245 121.7541 128.8198 118.7811 119.7082 121.5105 122.4004 111.1714 126.4275 117.1348 121.0076 121.8575 121.4096 120.1521 118.4381 121.6377 119.8897 118.4725 119.5646 124.5743 115.8294 108.8578 110.745 110.719 110.4998 110.4096 105.5918 113.4239 108.7825 108.9384 109.142 110.5682 105.6818 118.1835 118.2703 123.5452 125.3157 115.4274 119.184 109.5814 100.7314 108.6327 113.3666 112.7758 110.9942 107.8906 108.1664 108.127 112.1621 112.2929 108.053 110.1783 107.3247 107.5167 111.2646 112.376 107.9721 111.2449 110.9768 111.5178 107.1369 108.016 107.7591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 16 16 16 14 14 33 33 13 13 33 33 20 20 20 34 34 34 11 11 34 34 22 22 22 24 24 24 21 21 21 24 24 24 21 21 22 22 11 11 29 29 30 30 10 10 10 29 29 29 30 30 30 9 9 14 14 9 9 12 12 7 7 9 9 31 31 10 10 15 15 10 10 13 13 6 6 12 12 12 12 35 35 13 13 36 36 15 15 37 37 5 5 7 7 8 8 8 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 20 20 43 43 3 3 3 45 45 45 46 46 46 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 16 16 25 25 25 13 13 13 13 14 14 14 14 11 11 11 11 11 11 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 24 24 24 24 28 28 28 28 28 28 28 28 28 4 11 28 45 46 12 17 12 17 10 32 10 32 9 16 31 9 16 31 5 23 5 23 26 39 40 26 39 40 27 41 42 27 41 42 23 44 23 44 12 14 12 14 12 14 7 16 31 7 16 31 7 16 31 13 15 13 15 6 32 6 32 3 4 3 4 3 4 6 17 6 17 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 24 43 24 43 1 47 48 1 47 48 1 47 48 2 49 50 2 49 50 2 49 50 8 44 8 44 51 52 53 51 52 53 51 52 53 -1.6622 178.639 -78.3173 161.9556 45.2939 -0.1741 -179.9123 -178.6646 1.5971 0.1847 179.7671 178.6836 -1.734 -129.5827 108.5437 -9.3645 62.8467 -59.0269 -176.9351 5.8469 -176.1101 172.6214 -9.3356 110.1385 -128.1869 -11.4075 -87.1496 34.525 151.3044 87.5165 -150.8287 -36.0869 -75.6898 45.9649 160.7067 8.6076 -174.5374 171.1292 -12.0157 87.7789 -92.0393 -34.0018 146.1799 -150.2756 29.9061 -66.1065 58.0606 174.047 56.5141 -179.3188 -63.3325 170.9338 -64.8991 51.0873 -179.8356 0.3014 0.0107 -179.8523 179.7272 0.1829 -0.119 -179.6633 2.6185 -177.0654 -120.7276 59.5885 121.6523 -58.0316 0.1009 179.8657 179.9881 -0.2471 -179.8653 0.2738 0.2846 -179.5763 179.7665 -0.3227 0.0606 179.9714 -0.15 -179.9941 179.7083 -0.1358 0.0827 -179.9884 -179.8273 0.1016 -0.0393 -179.9692 179.8074 -0.1225 -0.1096 -179.7658 -178.0423 2.3015 -179.7476 61.224 -60.6899 58.4287 -60.5996 177.4864 -58.0132 -177.0416 61.0445 -79.7569 161.3316 40.1153 158.7895 39.878 -81.3383 42.9506 -75.9609 162.8229 176.2368 -0.5098 -4.1265 179.1269 -47.9396 71.2457 -168.6019 63.7131 -177.1016 -56.9491 -169.0805 -49.8951 70.2573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 127921 LenC2= 20452 LenP2D= 60609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.75D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 147 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00285 0.00293 0.00361 0.00420 0.00431 0.00539 0.00620 0.00745 0.00824 0.01022 0.01070 0.01458 0.01485 0.01587 0.01746 0.01758 0.01845 0.01908 0.01960 0.01987 0.01997 0.02065 0.02079 0.02139 0.02161 0.02183 0.02272 0.02466 0.02904 0.03241 0.03847 0.04092 0.04346 0.04514 0.04693 0.04849 0.04940 0.05259 0.05381 0.05451 0.05479 0.05557 0.05617 0.05662 0.05754 0.05808 0.05874 0.05983 0.06222 0.06566 0.09311 0.09576 0.09635 0.11725 0.12585 0.13012 0.13230 0.13443 0.13758 0.15553 0.15702 0.15851 0.15944 0.15964 0.15984 0.15994 0.15999 0.16005 0.16021 0.16033 0.16082 0.16173 0.16220 0.16382 0.19238 0.20539 0.21147 0.21410 0.21678 0.21772 0.22030 0.22155 0.22398 0.22438 0.22565 0.22775 0.22977 0.23362 0.23712 0.24097 0.24573 0.24887 0.24992 0.25129 0.26141 0.26420 0.26766 0.26980 0.27780 0.28531 0.29806 0.30276 0.30548 0.31394 0.31464 0.31919 0.32099 0.32192 0.32304 0.32346 0.32743 0.32804 0.32862 0.32931 0.33085 0.33169 0.33185 0.33254 0.33683 0.34094 0.34250 0.34405 0.34691 0.34838 0.34945 0.35019 0.35192 0.35387 0.35567 0.36023 0.36191 0.36425 0.36729 0.37917 0.38867 0.41508 0.41711 0.42832 0.43225 0.43821 0.44984 0.45679 0.46294 0.46932 0.47540 0.47797 0.48940 0.51567 0.53972 0.60162 0.63883 0.73736 RFO step: Lambda=-1.05967282D-07. 1 2 0.00117462 0.00000058 0.00000031 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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-0.00070 -0.00064 -0.00085 -0.00040 -0.00019 -0.00042 -0.00006 0.00015 -0.00008 0.00012 0.00032 0.00009 0.00013 -0.00037 0.00031 -0.00019 -0.00014 -0.00006 -0.00018 -0.00004 0.00004 -0.00008 -0.00013 -0.00005 -0.00017 3.56933 3.57327 2.63892 2.82917 2.36572 2.42462 2.64526 2.65179 1.92240 2.76048 2.62550 1.92902 2.78874 2.78408 2.61538 2.84850 2.97798 2.08812 2.08791 2.75278 2.63894 2.88491 2.09430 2.72445 2.68690 2.67002 2.05773 2.66122 2.06945 2.66339 2.07118 2.69720 2.07189 2.07068 2.79252 2.91148 2.08855 2.08226 2.90126 2.09685 2.08675 2.59861 2.07102 2.07712 2.89241 2.08211 2.08598 2.07780 2.07908 2.08112 2.07888 2.08541 2.08402 2.09000 2.04152 1.90554 2.18903 2.18809 2.10786 2.05783 2.11750 2.08899 2.11387 2.07860 1.99949 1.94549 1.92357 1.84742 1.86476 1.87683 2.23261 2.19308 1.85743 1.97654 1.96150 1.88009 1.90417 1.84900 1.88694 1.87566 2.33638 2.07103 1.86918 2.27458 2.13941 1.91694 2.11778 2.24844 2.07733 2.10329 2.10255 2.15605 1.96125 2.16543 2.04940 2.12429 2.10949 2.11617 2.09026 2.07674 2.11297 2.08578 2.08443 2.10901 2.16361 2.01051 1.92620 1.91772 1.91018 1.91878 1.92267 1.86742 1.99919 1.90401 1.90771 1.86753 1.91220 1.86853 2.06396 2.07428 2.14491 2.24010 2.01984 2.02314 1.92419 1.81118 1.88983 1.95915 1.94835 1.92526 1.90445 1.84927 1.84716 1.96259 1.96043 1.93261 1.93997 1.83964 1.84122 1.94445 1.95755 1.93488 1.93693 1.93210 1.91359 1.89631 1.89171 1.89216 -0.01830 3.09203 -1.58411 2.59776 0.55198 -0.00110 3.13447 -3.10940 0.02616 0.00422 -3.13239 3.11255 -0.02406 -1.40200 2.71346 0.63675 1.74036 -0.42737 -2.50408 -0.02023 3.11099 3.12057 -0.03140 1.78445 -2.37996 -0.33426 -1.42073 0.69805 2.74376 1.70697 -2.48387 -0.44614 -1.37233 0.72001 2.75775 -0.00897 3.11648 3.06941 -0.08833 1.43055 -1.69751 -0.66663 2.48850 -2.74926 0.40586 -1.16160 1.03704 3.06465 0.98924 -3.09531 -1.06770 2.98597 -1.09858 0.92903 -3.12540 0.03312 0.00473 -3.11994 3.12497 -0.02208 -0.00549 3.13064 0.08898 -3.08407 -2.11830 0.99184 2.16167 -1.01138 -0.00225 -3.13839 3.12544 -0.01070 3.13099 -0.00438 0.00780 -3.12758 -3.13035 0.00840 0.00440 -3.14003 0.00084 -3.13395 3.13622 0.00143 0.00460 -3.14108 -3.13419 0.00332 -0.00734 3.13834 3.12750 -0.01001 -0.00891 3.12335 -3.13976 -0.00750 3.10101 1.05449 -1.13955 0.98286 -1.06366 3.02548 -1.07090 -3.11743 0.97172 -1.19167 3.04541 0.86487 2.97897 0.93286 -1.24768 0.95903 -1.08708 3.01556 3.11923 -0.00619 -0.01263 -3.13805 -0.97757 1.12960 -3.06681 1.03229 3.13946 -1.05695 -3.07883 -0.97166 1.11511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.005432 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.213659e-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 R54 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 17 17 18 18 19 20 21 21 21 22 22 22 23 23 24 25 25 25 26 26 27 27 28 28 28 26 27 16 25 16 20 13 14 33 11 20 34 21 22 24 10 11 29 30 12 14 16 31 13 15 17 32 18 35 19 36 19 37 38 23 26 39 40 27 41 42 24 43 44 28 45 46 47 48 49 50 51 52 53 1.8887 1.8906 1.3964 1.4972 1.2519 1.283 1.3998 1.4033 1.0173 1.4608 1.3894 1.0208 1.4757 1.4733 1.384 1.5074 1.5758 1.105 1.1049 1.4567 1.3965 1.5266 1.1083 1.4417 1.4218 1.4129 1.0889 1.4083 1.0951 1.4094 1.096 1.4273 1.0964 1.0958 1.4778 1.5407 1.1052 1.1019 1.5353 1.1096 1.1043 1.3751 1.0959 1.0992 1.5306 1.1018 1.1038 1.0995 1.1002 1.1013 1.1001 1.1036 1.1028 1.106 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 16 13 13 14 11 11 20 21 21 22 10 10 10 11 11 29 9 9 12 7 7 7 9 9 16 10 10 13 6 6 12 6 6 10 12 12 18 3 3 4 13 13 19 15 15 19 17 17 18 5 5 7 8 8 8 26 26 39 8 8 8 27 27 41 20 20 24 8 8 23 3 3 3 28 28 45 1 1 1 21 21 47 2 2 2 22 22 49 25 25 25 51 51 52 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 14 33 33 20 34 34 22 24 24 11 29 30 29 30 30 12 14 14 9 16 31 16 31 31 13 15 15 12 17 17 10 32 32 18 35 35 4 11 11 19 36 36 19 37 37 18 38 38 7 23 23 26 39 40 39 40 40 27 41 42 41 42 42 24 43 43 23 44 44 28 45 46 45 46 46 21 47 48 47 48 48 22 49 50 49 50 50 51 52 53 52 53 53 116.9665 109.1802 125.421 125.37 120.7676 117.9074 121.3249 119.6879 121.1247 119.093 114.5569 111.4624 110.2153 105.8517 106.8491 107.5352 127.9143 125.6577 106.4243 113.2423 112.3778 107.7319 109.0963 105.9442 108.1176 107.4685 133.8631 118.662 107.095 130.3257 122.5785 109.8312 121.3418 128.8262 119.0228 120.5097 120.4665 123.538 112.3669 124.0691 117.4223 121.7141 120.8634 121.2464 119.7629 118.9896 121.0649 119.5054 119.4294 120.8373 123.9648 115.1951 110.3661 109.8762 109.4491 109.9307 110.1598 106.9976 114.5286 109.1067 109.2963 107.0167 109.5513 107.0645 118.2516 118.8473 122.8988 128.3528 115.7282 115.9127 110.2476 103.7688 108.2783 112.2501 111.6362 110.3119 109.1226 105.9597 105.8406 112.4388 112.3205 110.7288 111.1411 105.4201 105.5038 111.406 112.1546 110.8546 110.9705 110.7046 109.6448 108.6489 108.3869 108.4143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 25 25 16 16 16 14 14 33 33 13 13 33 33 20 20 20 34 34 34 11 11 34 34 22 22 22 24 24 24 21 21 21 24 24 24 21 21 22 22 11 11 29 29 30 30 10 10 10 29 29 29 30 30 30 9 9 14 14 9 9 12 12 7 7 9 9 31 31 10 10 15 15 10 10 13 13 6 6 12 12 12 12 35 35 13 13 36 36 15 15 37 37 5 5 7 7 8 8 8 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 20 20 43 43 3 3 3 45 45 45 46 46 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 16 16 25 25 25 13 13 13 13 14 14 14 14 11 11 11 11 11 11 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 24 24 24 24 28 28 28 28 28 28 28 28 4 11 28 45 46 12 17 12 17 10 32 10 32 9 16 31 9 16 31 5 23 5 23 26 39 40 26 39 40 27 41 42 27 41 42 23 44 23 44 12 14 12 14 12 14 7 16 31 7 16 31 7 16 31 13 15 13 15 6 32 6 32 3 4 3 4 3 4 6 17 6 17 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 24 43 24 43 1 47 48 1 47 48 1 47 48 2 49 50 2 49 50 2 49 50 8 44 8 44 51 52 53 51 52 53 51 52 -1.0899 177.1206 -90.6785 148.929 31.714 -0.076 179.5965 -178.2052 1.4673 0.2411 -179.4686 178.3715 -1.3382 -80.3492 155.4655 36.4717 99.7574 -24.4279 -143.4217 -1.1529 178.2626 178.7369 -1.8477 102.1376 -136.4729 -19.2586 -81.4281 39.9614 157.1758 97.8529 -142.2455 -25.4807 -78.6541 41.2475 158.0123 -0.5061 178.5403 175.9491 -5.0045 81.9653 -97.2473 -38.189 142.5984 -157.514 23.2734 -66.5705 59.3849 175.5623 56.654 -177.3906 -61.2132 171.0629 -62.9817 53.1957 -179.084 1.8919 0.2491 -178.7751 179.052 -1.2662 -0.3004 179.3814 5.0724 -176.7282 -121.3797 56.8197 123.84 -57.9606 -0.1074 -179.8111 179.0908 -0.613 179.3819 -0.2539 0.4428 -179.193 -179.3735 0.47 0.2551 -179.9014 0.0531 -179.5581 179.6891 0.0778 0.2613 -179.9705 -179.5835 0.1847 -0.4224 179.8093 179.1918 -0.5766 -0.5164 178.9588 -179.9112 -0.436 177.7085 60.4477 -65.2491 56.3515 -60.9094 173.3939 -61.3182 -178.5791 55.7242 -68.255 174.5002 49.5774 170.6854 53.4406 -71.4822 54.9416 -62.3032 172.774 178.7112 -0.3337 -0.7414 -179.7862 -56.0025 64.7251 -175.7051 59.1481 179.8757 -60.5544 -176.3965 -55.669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 401.13829999999973 AuxInfo=1/0/N:28,25,18,19,15,17,23,26,27,24,21,22,9,14,10,12,13,11,20,16,1,2,6,7,8,5,4,3/E:(8,9)(11,12)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,19.3,20.3,26.1,27.1/rA:53ClClOO1O1NNNCC3CC3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s10;s6s12;s6s10;s12;s3s4s11;s13;s15;s17s18;s5s7;s8;s8;s20;s8s23;s3;s1s21;s2s22;s25;s9;s9;s11;s14;s6;s7;s15;s17;s18;s19;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1928603 0.0778563 0.0638855 -14.04382 -14.04343 -14.00156 -10.01912 -9.98104 -9.96682 -9.96555 -9.95638 -9.95365 -9.95227 -9.94594 -9.94407 -9.93738 -9.92914 -9.90382 -9.90200 -9.90083 -9.89785 -9.89732 -9.89724 -9.89374 -9.88978 -9.88822 -9.18471 -9.17514 -7.01014 -7.00057 -6.99666 -6.99632 -6.98706 -6.98681 -1.02471 -0.94815 -0.94212 -0.89720 -0.88974 -0.82955 -0.80930 -0.79848 -0.76957 -0.73732 -0.71676 -0.70692 -0.69831 -0.68618 -0.67105 -0.65583 -0.64573 -0.61514 -0.59544 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0.01358 -0.00152 0.00985 0.00497 0.00474 -0.00053 -0.00129 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 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 53 H 1S 2S 1 0.3804 -0.8885 -2.0126 2.2326 -147.2968 -190.5816 -178.9160 8.4383 28.6991 -7.8081 24.9680 -18.3168 -6.6512 8.4383 28.6991 -7.8081 -279.7102 46.4118 75.2022 -83.3418 27.3955 77.8048 -139.6042 15.9112 -0.0137 -8.7236 -14086.0706 -5242.0973 -1818.7386 161.2566 1145.6638 73.4128 -278.2249 115.3026 -267.8878 -3520.2013 -2767.3749 -1145.9554 71.3004 240.1871 -58.7166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.13829999999973 AuxInfo=1/0/N:28,25,18,19,15,17,23,26,27,24,21,22,9,14,10,12,13,11,20,16,1,2,6,7,8,5,4,3/E:(8,9)(11,12)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,19.3,20.3,26.1,27.1/rA:53ClClOO1O1NNNCC3CC3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s10;s6s12;s6s10;s12;s3s4s11;s13;s15;s17s18;s5s7;s8;s8;s20;s8s23;s3;s1s21;s2s22;s25;s9;s9;s11;s14;s6;s7;s15;s17;s18;s19;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1951534 0.0754983 0.0649812 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= 329 329 329 329 329 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 127921 LenC2= 20453 LenP2D= 60555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 6.21D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 322 322 323 323 323 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2084.99948121059 -2084.93877516737 0.060706043218 -2085.29348010458 -0.354704937208 -2085.26801112794 0.025468976643 -2085.47516324633 -0.207152118388 -2085.49460184089 -0.019438594562 -2085.49879958200 -0.004197741108 -2085.49949999108 -0.000700409086 -2085.49953640261 -0.000036411531 -2085.49969882698 -0.000162424367 -2085.49970317571 -0.000004348733 -2085.49970166207 0.000001513640 -2085.49970721788 -0.000005555808 -2085.49970750917 -0.000000291295 -2085.49970752109 -0.000000011918 -2085.49970752204 -0.000000000950 -2085.49970752215 -0.000000000105 -2085.49970752206 0.000000000088 -2085.49970752 18 2.078326624101e+03 -1.070847331848e+04 3.642649225309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49661598e-01 -3.49549514e-01 -7.91820276e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 17 8 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 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 -0.002014274 -0.027290928 -0.027096591 0.013640158 -0.005504278 -0.036816679 0.016590742 -0.011913596 -0.002423858 -0.054272917 0.038537487 0.016584291 0.013241148 0.047474953 0.048830329 0.017369517 0.002089193 0.014891387 -0.003131205 0.005326586 0.005994113 0.011817438 0.006281882 -0.005896684 -0.004965883 0.004176257 0.021057824 -0.003364824 -0.003660011 -0.000597029 0.009607508 0.006680474 0.008572092 -0.011197627 0.004252194 -0.006812337 -0.004749138 0.001978591 -0.003531681 -0.000698166 -0.009681443 -0.006614489 0.002706485 0.010138095 0.009660447 0.044688171 -0.029950477 -0.001111013 -0.013407778 0.012859084 -0.001393902 0.005210463 -0.013777651 -0.005127550 0.013226687 -0.013029730 0.001422705 -0.019825414 -0.037722343 -0.038819607 -0.000445737 0.005344663 0.001160489 -0.003450953 -0.006797129 0.012561737 -0.013188294 0.003164991 -0.000882883 0.017889138 -0.003485534 0.004086094 0.007523696 0.003885598 -0.005335708 -0.002855484 0.013916552 0.025185071 -0.005978340 0.016584555 0.029140328 -0.009583179 -0.002195412 -0.002062415 0.000701753 0.003871338 -0.003380696 0.003310686 -0.000479370 -0.003557989 -0.000748216 -0.012084727 -0.013398626 -0.005312034 0.005621494 0.000636209 -0.012166773 -0.001078779 -0.010122311 0.003150217 -0.001573817 -0.002498559 0.003817426 0.000313182 0.003307667 -0.004327698 -0.003369718 -0.005868078 0.004150457 -0.002886772 0.001452792 0.000317568 -0.003645338 -0.002385292 0.002920908 -0.001965257 0.005354745 -0.005810598 0.000316910 0.006706268 -0.001906410 0.000475467 -0.006176905 -0.004234261 0.006336668 -0.000301857 -0.000393743 -0.006285801 -0.005264915 -0.003440735 -0.005039762 -0.004499144 -0.004985237 0.004201484 -0.003497501 -0.001001127 0.000856563 -0.002448479 0.003756508 0.001700262 -0.002570531 -0.000314816 0.002829528 -0.002590899 -0.001311708 -0.002904575 -0.000782336 0.001797326 -0.004786058 0.002647749 0.003172042 -0.003355726 -0.001436561 -0.000999849 0.001734457 0.001688274 -0.000523625 0.003515725 -0.005637507 0.054272917 0.012945255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2085.52513103723 -2085.52509617556 0.000034861666 -2085.52548131342 -0.000385137862 -2085.52548388744 -0.000002574013 -2085.52548424391 -0.000000356475 -2085.52548958877 -0.000005344864 -2085.52549021923 -0.000000630454 -2085.52549023496 -0.000000015729 -2085.52549023556 -0.000000000598 -2085.52549023558 -0.000000000027 -2085.52549023565 -0.000000000067 -2085.52549024 11 2.077241509598e+03 -1.067553680856e+04 3.626838051940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V -100.700248 -100.693144 -18.811323 -18.762746 -18.712103 -14.051483 -14.041966 -14.011867 -10.032134 -9.986730 -9.973970 -9.971192 -9.964340 -9.961349 -9.956081 -9.951638 -9.949484 -9.935275 -9.928311 -9.903753 -9.900703 -9.899917 -9.898422 -9.898419 -9.897792 -9.896216 -9.895978 -9.894204 -9.178914 -9.171758 -7.004628 -6.997511 -6.991182 -6.990789 -6.983945 -6.983676 -1.010731 -0.933892 -0.925276 -0.895856 -0.894909 -0.834739 -0.786673 -0.776143 -0.758864 -0.731420 -0.716564 -0.709109 -0.703447 -0.685949 -0.664340 -0.656975 -0.646479 -0.616070 -0.599305 -0.589179 -0.577913 -0.560673 -0.538528 -0.530728 -0.520238 -0.504256 -0.495847 -0.490182 -0.482128 -0.481032 -0.459537 -0.438638 -0.433918 -0.431496 -0.429072 -0.424291 -0.418780 -0.414562 -0.409948 -0.398670 -0.394173 -0.387449 -0.385608 -0.383406 -0.377982 -0.375771 -0.369544 -0.367313 -0.361445 -0.355363 -0.352049 -0.349697 -0.345530 -0.341135 -0.339708 -0.330644 -0.321461 -0.320994 -0.315983 -0.305688 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5.928849 8.638609 8.665976 22.306977 22.360054 22.446861 22.456639 22.479833 22.487604 22.522673 22.546575 22.568745 22.580957 22.590186 22.608550 22.611032 22.633591 22.654017 22.679009 22.694970 22.726681 22.759764 22.803899 31.489173 31.503916 31.558768 41.509692 41.555811 41.593933 217.510915 217.540524 137.017139 137.017150 29.115791 29.116813 29.118041 22.047068 22.045283 22.044378 15.956106 15.957839 15.957850 15.958289 15.957670 15.959635 15.958058 15.957651 15.956200 15.954099 15.955456 15.955376 15.956408 15.952710 15.956663 15.956726 15.954339 15.954559 15.953932 15.956233 21.398307 21.398399 20.479816 20.479827 20.497180 20.497827 20.497458 20.497831 2.479860 2.806464 2.385913 1.831784 1.823628 2.114420 2.244133 2.416624 1.554920 1.617964 1.802929 1.696756 1.982886 1.632286 1.677200 1.880439 1.748307 1.571519 1.681041 1.744580 1.537579 1.517870 1.600952 1.582967 1.460713 1.581018 1.322388 1.316979 1.420352 1.371757 1.217545 1.263476 1.407614 1.290884 1.301785 1.215305 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2.922854 2.963735 2.840515 2.840357 2.912195 3.200027 2.990760 2.937455 2.947009 3.220228 3.739739 3.600057 3.822712 5.116342 5.320218 5.195347 16.520663 16.522472 16.529941 16.562222 16.548011 16.533071 34.757114 34.765673 57.409899 57.405130 57.407497 57.408815 57.408248 57.405947 57.405381 57.398110 57.378576 57.409711 57.401552 57.384694 57.381861 57.396244 57.401722 57.392539 57.397915 57.394479 57.392662 57.381712 80.071426 80.072225 80.073046 105.847310 105.840904 105.843267 561.697488 561.725733 2.077241509598D+03 PT141980.900S 2018-02-13T03:30:38.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 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|53 H 1S|2S 0.74381 1.22407 0.97365 1.01219 1.08110 0.92096 1.80313 1.79509 1.79043 0.22747 0.22800 0.22823 0.92650 0.82526 0.76792 0.96429 0.80748 0.69027 0.74381 1.22406 0.97365 1.01220 1.08200 0.91982 1.80063 1.80137 1.78669 0.22759 0.22744 0.22843 0.89542 0.90547 0.72159 0.91702 0.93357 0.60574 1.13234 0.85931 0.94912 0.87620 1.22800 1.21078 1.00529 0.41218 0.42427 0.14962 1.13243 0.85923 0.97010 0.83945 1.06369 1.06533 1.28871 0.26933 0.30244 0.43227 1.13240 0.85932 0.96459 0.83826 1.29923 1.06413 1.06073 0.46256 0.30445 0.29909 1.15911 0.83116 0.82533 0.72553 1.04064 1.01252 1.07225 0.24241 0.20834 0.29895 1.15915 0.83110 0.81939 0.74378 0.94584 1.08660 1.07969 0.11829 0.34108 0.29252 1.15915 0.83116 0.81589 0.70112 0.94310 1.06765 1.06903 0.03067 0.24834 0.22033 1.17421 0.81415 0.71887 0.69632 0.90263 0.89374 0.89737 0.15442 0.16609 0.16075 1.17424 0.81394 0.74445 0.36248 0.88167 0.88562 0.87157 -0.01648 -0.11862 -0.00068 1.17433 0.81404 0.72745 0.62724 0.82604 0.87158 0.90641 -0.00620 0.10128 0.14794 1.17428 0.81379 0.74867 0.47303 0.88980 0.89199 0.85671 0.05337 -0.00470 0.03137 1.17433 0.81393 0.75901 0.31039 0.82470 0.87951 0.88919 0.07083 -0.01514 0.07852 1.17434 0.81411 0.75260 0.53415 0.91763 0.86536 0.81902 0.19685 0.19486 0.16671 1.17433 0.81398 0.75053 0.53741 0.88194 0.89263 0.86528 0.18024 0.10206 0.22408 1.17458 0.81380 0.80762 0.24330 0.81530 0.81467 0.83594 0.10370 0.13640 0.02534 1.17430 0.81412 0.74752 0.51422 0.89692 0.88332 0.86977 0.15809 0.09220 0.20389 1.17436 0.81413 0.75169 0.51495 0.88524 0.89311 0.84872 0.17803 0.09590 0.10606 1.17438 0.81415 0.75394 0.51616 0.86919 0.90063 0.85146 0.04602 0.15485 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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 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 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 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|53 H 1S|2S 0.74383 1.22404 0.97397 1.01234 1.08209 0.92761 1.80297 1.80024 1.78417 0.22774 0.22798 0.22916 0.92145 0.88618 0.68278 0.97917 0.94261 0.60706 0.74383 1.22404 0.97395 1.01239 1.08255 0.92705 1.79899 1.80214 1.78624 0.22797 0.22782 0.22891 0.87143 0.91024 0.71004 0.90702 0.97891 0.64210 1.13240 0.85930 0.94975 0.89391 1.19992 1.23014 0.98667 0.41375 0.45984 0.16118 1.13252 0.85915 0.97441 0.86123 1.05529 1.03654 1.28697 0.26269 0.33581 0.44169 1.13249 0.85923 0.96721 0.86389 1.27966 1.08128 1.02192 0.46587 0.39968 0.24874 1.15912 0.83116 0.82524 0.72704 0.99829 1.01109 1.11302 0.17422 0.19063 0.38487 1.15913 0.83111 0.81937 0.73674 0.96851 1.14399 1.00877 0.14850 0.42151 0.17678 1.15912 0.83120 0.81415 0.69158 0.97003 1.14300 0.97742 0.06982 0.35245 0.07084 1.17425 0.81412 0.72013 0.70437 0.91911 0.87234 0.88594 0.20618 0.13069 0.16361 1.17429 0.81398 0.74305 0.39296 0.88745 0.88247 0.84743 -0.12482 -0.13259 0.11289 1.17433 0.81404 0.73242 0.61413 0.81778 0.89806 0.89210 0.01350 0.12955 0.07406 1.17431 0.81381 0.74835 0.49434 0.91191 0.88197 0.82836 -0.04014 -0.03350 0.13093 1.17433 0.81395 0.75932 0.31218 0.82211 0.90908 0.86139 0.01896 -0.03911 0.13692 1.17436 0.81414 0.75271 0.53234 0.94802 0.82767 0.81947 0.17051 0.17328 0.22077 1.17437 0.81397 0.75098 0.55905 0.91257 0.89391 0.80847 0.12807 0.10534 0.23592 1.17466 0.81379 0.80516 0.27867 0.84641 0.76149 0.81830 0.08310 0.15828 0.03822 1.17433 0.81416 0.74566 0.52929 0.91937 0.88333 0.82865 0.12779 0.10147 0.23055 1.17439 0.81415 0.75076 0.52654 0.91306 0.88537 0.81033 0.14852 0.05793 0.18492 1.17441 0.81418 0.75343 0.52842 0.89269 0.90053 0.80844 -0.00907 0.15550 0.20438 1.17453 0.81408 0.78885 0.23096 0.86877 0.77634 0.84701 0.08243 0.15109 0.03379 1.17432 0.81424 0.73592 0.62890 0.96931 0.87049 0.79888 0.19889 0.07360 0.10875 1.17432 0.81426 0.73570 0.61975 0.83448 0.90521 0.89923 0.09009 0.11355 0.20278 1.17424 0.81414 0.73635 0.52831 0.88797 0.87120 0.90223 0.09715 0.26663 0.14632 1.17443 0.81420 0.76919 0.42306 0.86536 0.77401 0.94288 -0.00866 0.17791 0.13714 1.17445 0.81419 0.75121 0.60758 0.86220 0.91922 0.79066 0.11368 0.12398 0.10031 1.17448 0.81408 0.73490 0.77753 0.97468 0.88651 0.71900 0.26414 0.13290 0.10846 1.17449 0.81410 0.73743 0.76039 0.91296 0.92502 0.74315 0.20067 0.16025 0.10760 1.17423 0.81439 0.72761 0.67869 0.89817 0.89393 0.92627 0.17622 0.15910 0.20882 0.50863 0.22879 0.51079 0.25045 0.50286 0.20545 0.51306 0.20390 0.49415 0.20318 0.48836 0.17675 0.51509 0.23475 0.51505 0.25864 0.51642 0.27142 0.51617 0.26246 0.51090 0.23750 0.51112 0.22544 0.50973 0.24882 0.51179 0.23976 0.51385 0.25982 0.50812 0.21840 0.51575 0.26011 0.50965 0.25149 0.51051 0.18980 0.51095 0.22526 0.50886 0.22524 0.50875 0.20545 0.50819 0.26062 0.50938 0.24423 0.50690 0.27753 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl Cl O 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 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 -0.055360 -0.055634 -0.286843 -0.246293 -0.319979 -0.414676 -0.414401 -0.079603 -0.590748 0.402901 -0.159970 0.089649 0.230888 -0.433275 -0.382638 0.221917 -0.354600 -0.265965 -0.222908 0.232157 -0.373307 -0.389368 -0.424529 -0.069518 -0.257469 -0.586675 -0.536055 -0.657425 0.262579 0.238756 0.291692 0.283038 0.302672 0.334890 0.250163 0.226310 0.212161 0.221370 0.251596 0.263439 0.241450 0.248451 0.226331 0.273483 0.224144 0.238866 0.299689 0.263793 0.265897 0.285805 0.231194 0.246385 0.215571 0.00000 -1.32442420e-01 -7.61360511e-01 -5.46653377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3366 -1.9352 -1.3895 2.4060 -148.4502 -188.7181 -180.8732 0.1736 31.3370 -10.0915 24.2303 -16.0376 -8.1927 0.1736 31.3370 -10.0915 -384.0955 -19.0916 80.7239 -111.7342 -86.0504 115.2495 -118.1821 39.0413 6.2172 -11.6979 -14587.4910 -4691.5341 -2249.3615 111.5521 910.0296 249.0589 -290.1407 63.4802 -384.6327 -3459.1557 -2731.8964 -1161.2560 -78.0940 182.8201 35.8269 0 -2085.5254902 7.248E-9 2.07E-5 18.0146301,-11.9235721,-6.091058,0.129098,23.2983249,-7.5027685 C01 [X(C20H25Cl2N3O3)] -0.1324424 -0.7613605 -0.5466534 @ -0.000001284 -0.000006583 -0.000013923 0.000046516 0.000019531 -0.000056999 -0.000042665 0.000012324 -0.000054629 0.000022309 -0.000009994 -0.000021015 -0.000013579 -0.000009166 0.000020618 0.000012543 0.000007316 -0.000020434 0.000026140 0.000031492 0.000045151 0.000023561 -0.000046888 0.000042579 0.000016599 -0.000003886 -0.000014735 0.000004209 0.000012186 -0.000008568 -0.000004406 -0.000000295 0.000017274 -0.000028368 -0.000011052 0.000019488 -0.000004743 0.000023455 -0.000009967 0.000013934 0.000004156 0.000021774 0.000017377 -0.000018340 0.000010720 -0.000005560 0.000026404 0.000045008 -0.000001955 -0.000001524 -0.000006081 0.000001690 0.000018579 0.000007926 -0.000016874 -0.000010465 -0.000007006 0.000009514 0.000017424 -0.000045332 -0.000017562 -0.000025723 -0.000043821 0.000016327 0.000046879 -0.000058889 0.000016533 0.000022983 0.000008422 -0.000053629 -0.000042973 0.000016443 0.000024169 -0.000019261 0.000006341 -0.000016989 0.000021610 0.000038666 -0.000044889 -0.000041895 0.000082348 0.000015779 0.000004376 -0.000018477 -0.000008860 0.000011824 0.000000146 -0.000002194 0.000011074 0.000003817 0.000003235 -0.000007296 -0.000029596 -0.000010018 0.000013993 0.000003894 -0.000017960 -0.000005528 0.000015407 -0.000004508 -0.000021973 0.000001780 0.000005082 0.000003963 0.000002966 -0.000012405 0.000000067 0.000002143 0.000001955 0.000000614 0.000003352 -0.000004201 -0.000002911 0.000002179 0.000008993 0.000010425 0.000003375 -0.000001393 -0.000007314 0.000006100 -0.000000267 0.000004147 -0.000011955 0.000000817 -0.000022348 0.000017208 0.000006527 -0.000004998 -0.000008344 0.000008554 0.000003513 -0.000019230 -0.000001034 0.000009238 0.000004168 -0.000003835 0.000003993 0.000005585 -0.000002472 -0.000020031 -0.000001060 -0.000000690 -0.000010191 -0.000005733 0.000012894 -0.000006801 -0.000016836 0.000004724 -0.000003467 -0.000005267 -0.000001945 -0.000000748 0.000003631 -0.000005910 0.000009475 0.000018896 0.000010214 0.000010610 0.000000488 401.13829999999973 AuxInfo=1/0/N:28,25,18,19,15,17,23,26,27,24,21,22,9,14,10,12,13,11,20,16,1,2,6,7,8,5,4,3/E:(8,9)(11,12)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,19.3,20.3,26.1,27.1/rA:53ClClOO1O1NNNCC3CC3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s10;s6s12;s6s10;s12;s3s4s11;s13;s15;s17s18;s5s7;s8;s8;s20;s8s23;s3;s1s21;s2s22;s25;s9;s9;s11;s14;s6;s7;s15;s17;s18;s19;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000254906 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H25Cl2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 401.13829999999973 0 1 AuxInfo=1/0/N:28,25,18,19,15,17,23,26,27,24,21,22,9,14,10,12,13,11,20,16,1,2,6,7,8,5,4,3/E:(8,9)(11,12)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,19.3,20.3,26.1,27.1/rA:53ClClOO1O1NNNCC3CC3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s10;s6s12;s6s10;s12;s3s4s11;s13;s15;s17s18;s5s7;s8;s8;s20;s8s23;s3;s1s21;s2s22;s25;s9;s9;s11;s14;s6;s7;s15;s17;s18;s19;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14774.inp" -scrdir="/scratch/" chk=000254906-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 000254906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 35 35 16 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 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 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 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 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 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 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| 0.000254 0.000081 0.062836 0.023600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.988383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2885.9317599196 346 796 346 112 112 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H25Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.13829999999973 AuxInfo=1/0/N:28,25,18,19,15,17,23,26,27,24,21,22,9,14,10,12,13,11,20,16,1,2,6,7,8,5,4,3/E:(8,9)(11,12)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,14.3,15.3,16.3,17.3,19.3,20.3,26.1,27.1/rA:53ClClOO1O1NNNCC3CC3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s10;s6s12;s6s10;s12;s3s4s11;s13;s15;s17s18;s5s7;s8;s8;s20;s8s23;s3;s1s21;s2s22;s25;s9;s9;s11;s14;s6;s7;s15;s17;s18;s19;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1951534 0.0754983 0.0649812 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= 25651 NPrTT= 127921 LenC2= 20453 LenP2D= 60555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 6.21D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 321 321 321 322 322 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2085.02851658266 -2084.26963923092 0.758877351742 -2085.05696234058 -0.787323109662 -2085.48390938869 -0.426947048108 -2085.49377118490 -0.009861796206 -2085.52317682355 -0.029405638649 -2085.52479843993 -0.001621616387 -2085.52504277563 -0.000244335695 -2085.52510137653 -0.000058600898 -2085.52510847631 -0.000007099789 -2085.52538983452 -0.000281358204 -2085.52539781914 -0.000007984619 -2085.52539216431 0.000005654823 -2085.52539950523 -0.000007340920 -2085.52539973993 -0.000000234694 -2085.52539975058 -0.000000010651 -2085.52539975111 -0.000000000533 -2085.52539975110 0.000000000008 -2085.52539975115 -0.000000000047 -2085.52539975 19 2.077241932878e+03 -1.067553712796e+04 3.626838035410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382528 IEndB= 382528 NGot= 939524096 MDV= 939278271 LenX= 939278271 LenY= 939158114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523216 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= 670000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 6.84D+02 1.35D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.31D+02 3.39D+00. 159 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 7.63D-01 5.60D-02. 159 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 3.10D-04 9.42D-04. 110 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 5.61D-08 1.98D-05. 13 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 6.41D-12 2.16D-07. 3 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 2.66D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 762 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.688 25.409 263.021 -16.125 29.564 210.652 609.940 83.328 462.283 -39.649 89.782 385.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10764.400S 2018-02-13T21:01:05.000+01:00 -100.70022 -100.69316 -18.81132 -18.76277 -18.71210 -14.05149 -14.04196 -14.01189 -10.03215 -9.98674 -9.97396 -9.97119 -9.96435 -9.96135 -9.95609 -9.95166 -9.94949 -9.93527 -9.92827 -9.90374 -9.90071 -9.89991 -9.89843 -9.89841 -9.89775 -9.89620 -9.89598 -9.89419 -9.17889 -9.17178 -7.00460 -6.99753 -6.99116 -6.99076 -6.98396 -6.98369 -1.01074 -0.93390 -0.92528 -0.89586 -0.89490 -0.83475 -0.78667 -0.77615 -0.75885 -0.73142 -0.71656 -0.70911 -0.70345 -0.68595 -0.66433 -0.65698 -0.64647 -0.61607 -0.59931 -0.58918 -0.57792 -0.56066 -0.53853 -0.53072 -0.52024 -0.50426 -0.49585 -0.49018 -0.48212 -0.48104 -0.45954 -0.43863 -0.43392 -0.43150 -0.42908 -0.42430 -0.41877 -0.41456 -0.40995 -0.39868 -0.39418 -0.38745 -0.38561 -0.38340 -0.37798 -0.37577 -0.36955 -0.36731 -0.36144 -0.35537 -0.35205 -0.34970 -0.34553 -0.34114 -0.33971 -0.33064 -0.32147 -0.32099 -0.31599 -0.30568 -0.29786 -0.29229 -0.28986 -0.28878 -0.26707 -0.26514 -0.26128 -0.25964 -0.25780 -0.24082 -0.23495 -0.20553 -0.19832 -0.19119 -0.18468 -0.17460 -0.05303 -0.04952 -0.04162 -0.04123 -0.03108 -0.00855 0.02143 0.04205 0.04344 0.05034 0.06354 0.06601 0.07605 0.08002 0.08645 0.08998 0.09442 0.10204 0.10447 0.10891 0.11326 0.11432 0.11925 0.12410 0.13358 0.13567 0.13922 0.14317 0.14547 0.14978 0.15215 0.15274 0.15717 0.15759 0.16035 0.16561 0.17260 0.17944 0.18087 0.18527 0.18993 0.19245 0.19379 0.20466 0.20722 0.21427 0.21612 0.22386 0.23016 0.23220 0.23627 0.24100 0.24542 0.25060 0.25276 0.25625 0.26632 0.26774 0.27342 0.27476 0.28137 0.28322 0.28523 0.29826 0.29976 0.30682 0.31571 0.31689 0.32206 0.32980 0.33246 0.33502 0.34455 0.34746 0.34907 0.35430 0.36013 0.36410 0.37174 0.37588 0.37949 0.38552 0.38654 0.39198 0.39432 0.40115 0.40245 0.41028 0.41486 0.41915 0.42206 0.42482 0.43192 0.43795 0.44269 0.44729 0.45685 0.45834 0.46442 0.47633 0.48157 0.48556 0.49400 0.50087 0.51134 0.51873 0.53348 0.53723 0.54381 0.54938 0.56470 0.57791 0.58346 0.59127 0.59671 0.60305 0.60917 0.61297 0.62893 0.63123 0.64367 0.67007 0.68420 0.68842 0.70132 0.70680 0.70777 0.71745 0.73442 0.73995 0.75199 0.75573 0.76206 0.76862 0.77772 0.78958 0.79612 0.80652 0.82441 0.83208 0.84086 0.85055 0.85717 0.86372 0.86870 0.87363 0.88260 0.88861 0.88964 0.90552 0.91692 0.92119 0.92536 0.94236 0.94810 0.95634 0.96410 0.98315 0.99897 1.00626 1.01026 1.02866 1.04145 1.06357 1.07117 1.07885 1.08188 1.08540 1.08895 1.09540 1.10923 1.11149 1.12269 1.12559 1.15003 1.15201 1.16177 1.18164 1.19392 1.20857 1.22607 1.23511 1.25791 1.29006 1.30422 1.31841 1.33608 1.35194 1.37535 1.40377 1.42121 1.46853 1.48634 1.51667 1.59200 1.70324 1.73817 1.75032 5.89363 5.90061 5.90188 5.90563 5.91624 5.92888 8.63862 8.66597 22.30699 22.36005 22.44685 22.45664 22.47982 22.48760 22.52270 22.54657 22.56874 22.58097 22.59020 22.60854 22.61103 22.63358 22.65403 22.67901 22.69498 22.72667 22.75979 22.80391 31.48916 31.50392 31.55875 41.50969 41.55579 41.59393 217.51093 217.54052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl Cl O 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 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 -0.055357 -0.055717 -0.286927 -0.246241 -0.319980 -0.414696 -0.414570 -0.079618 -0.591291 0.403193 -0.159540 0.089629 0.230771 -0.433402 -0.382536 0.221898 -0.354577 -0.265953 -0.222971 0.232280 -0.373314 -0.389373 -0.424513 -0.069566 -0.257476 -0.586691 -0.535823 -0.657385 0.262640 0.238834 0.291663 0.283087 0.302664 0.334898 0.250128 0.226306 0.212175 0.221399 0.251591 0.263447 0.241482 0.248439 0.226303 0.273493 0.224144 0.238862 0.299717 0.263788 0.265856 0.285732 0.231183 0.246336 0.215578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl 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 -0.055357 -0.055717 -0.286927 -0.246241 -0.319980 -0.112032 -0.079672 -0.079618 -0.089816 0.403193 0.132123 0.089629 0.230771 -0.150315 -0.132409 0.221898 -0.128270 -0.053779 -0.001573 0.232280 0.141723 0.100548 -0.198210 0.203927 0.205531 -0.023186 0.015766 0.035712 0.00000 -1.16091760e-01 8.61828909e-01 3.73719796e-01 3.44687753e+02 2.54093354e+01 2.63021426e+02 -1.61247568e+01 2.95641295e+01 2.10652491e+02 -6.7401 -3.3204 -0.0025 -0.0021 -0.0014 1.8627 6.9175 10.0418 15.8681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2423 9.5299 15.7135 19.1853 25.2471 29.5107 38.4727 46.5547 61.9755 63.2166 74.5232 77.0656 94.8819 102.8545 112.1272 124.6049 143.2144 162.8374 182.9803 206.2441 214.1995 220.3470 230.0066 234.9311 249.4342 287.9750 296.2821 314.5117 328.9705 349.7495 355.7233 401.3637 423.5191 449.5193 456.5793 466.7770 486.4036 506.8119 514.1720 535.3465 546.6919 557.8641 575.1798 578.9661 596.2016 607.2960 636.7618 680.5300 686.3364 696.0895 725.7343 740.7065 748.5266 750.2846 765.8899 782.1193 789.9076 808.2180 817.9717 823.6420 839.3484 850.9957 864.9814 881.9214 904.5340 909.6333 933.0606 954.7563 960.7507 970.3388 976.1637 992.1944 1005.3372 1012.2074 1017.3444 1032.5467 1044.8522 1065.5575 1094.4102 1098.1497 1105.3178 1129.1294 1131.4719 1151.1974 1152.4162 1156.5840 1167.9627 1179.2068 1197.7184 1218.9836 1228.2806 1236.7150 1241.4427 1260.8199 1262.1541 1276.9398 1279.9511 1289.4067 1294.8973 1297.2526 1317.5999 1342.5580 1347.4634 1351.8291 1355.5595 1357.5000 1366.2105 1391.2114 1392.1378 1405.6863 1421.4504 1438.0470 1452.6964 1457.6083 1458.7825 1459.6986 1461.4799 1468.8010 1479.0259 1480.6851 1482.2400 1492.7600 1557.3515 1558.5141 1583.9887 1629.8820 1640.5679 1657.8557 2978.1622 2992.4788 3000.8075 3014.3485 3020.0355 3031.9148 3051.8037 3060.5599 3064.1917 3073.0326 3088.5954 3093.1352 3093.4778 3107.6474 3119.3296 3120.6272 3129.6319 3130.5839 3140.5637 3146.0326 3148.8728 3161.3984 3220.3311 3563.6540 3612.1105 7.6334 6.7683 5.8734 3.1215 9.4155 6.2067 6.2958 6.9815 8.9423 5.2344 7.2598 4.2085 4.1352 2.8160 3.4419 4.4985 5.0254 4.6571 1.7438 3.0523 3.1031 4.0665 4.6897 3.3965 3.8562 3.0738 4.0516 3.6901 3.3441 4.0052 3.1672 3.4931 2.8673 3.0923 3.1399 3.0636 3.5304 1.8437 2.0321 1.7116 3.2693 3.2741 3.4795 3.4718 3.9934 5.0862 3.5773 5.5350 5.3534 4.7077 4.6167 2.8551 1.7136 2.9640 3.2281 1.1821 1.9964 1.9236 1.5033 2.0587 2.6518 1.4969 4.8458 3.1665 2.1086 3.1084 1.3771 2.3380 2.2806 1.2959 1.2293 4.2419 1.6019 2.1689 3.0930 1.7465 3.8770 3.7284 1.7105 2.1824 2.3185 1.6194 1.6274 1.4042 1.7681 1.6341 1.1548 1.5332 1.5759 1.3939 1.5314 1.7499 2.2117 1.2161 1.3011 1.1819 1.2080 1.5002 1.9786 1.2194 1.5128 1.4048 1.2801 1.7680 1.3760 1.3448 1.5810 4.7376 1.2554 2.0855 2.3068 1.0973 1.0906 2.9750 1.1637 1.1358 1.0599 1.1213 1.8484 1.0657 3.0354 1.3043 5.9137 5.8951 6.1155 6.8539 9.7325 5.4878 1.0651 1.0361 1.0776 1.0646 1.0637 1.0590 1.0624 1.0563 1.0923 1.1030 1.0975 1.1033 1.1013 1.0916 1.1065 1.0847 1.0910 1.0898 1.1109 1.1118 1.0945 1.0998 1.0985 1.0778 1.0808 0.0001 0.0004 0.0009 0.0007 0.0035 0.0032 0.0055 0.0089 0.0202 0.0123 0.0238 0.0147 0.0219 0.0176 0.0255 0.0412 0.0607 0.0728 0.0344 0.0765 0.0839 0.1163 0.1462 0.1104 0.1414 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