Gaussian 09 GINC-KIMIK2025 CBGUSER 000278036 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 441.2003999999996 0 1 AuxInfo=1/0/N:29,30,31,32,27,28,25,26,24,16,7,15,11,14,9,6,23,12,10,21,22,19,20,13,8,17,18,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)(26,27)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1/rA:47ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s5s11;s1s8;s12s13;s9;s10;s3s5;s4s5;s17;s18;s19;s20s21;s2s15;s16s23;s19;s20;s21;s22;s27;s28;s25s29;s26s30;s7;s7;s11;s14;s15;s16;s24;s27;s28;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17311.inp" -scrdir="/scratch/" chk=000278036.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 000278036 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 13 23 17 18 12 17 18 7 8 11 9 33 34 10 13 10 15 16 12 35 14 14 36 23 37 24 38 19 20 21 25 22 26 22 27 28 24 39 31 42 32 43 29 40 30 41 31 44 32 45 46 47 1.7227 1.7283 1.2085 1.204 1.4521 1.4428 1.4563 1.5097 1.4346 1.3815 1.5091 1.1088 1.1079 1.467 1.3864 1.4338 1.3834 1.3884 1.4148 1.0879 1.4011 1.4035 1.0896 1.4054 1.0877 1.407 1.0891 1.4945 1.4927 1.4029 1.406 1.4029 1.4048 1.4772 1.4072 1.4066 1.3916 1.09 1.3942 1.0929 1.3948 1.0927 1.3947 1.0908 1.3952 1.0907 1.4002 1.0908 1.4002 1.0909 1.0899 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 17 7 7 8 6 6 6 9 9 33 6 6 10 7 7 10 8 8 9 6 6 12 5 5 11 1 1 8 12 12 13 9 9 23 10 10 24 3 3 5 4 4 5 17 17 21 18 18 22 19 19 22 20 20 21 2 2 15 16 16 23 19 19 31 20 20 32 21 21 29 22 22 30 27 27 31 28 28 32 25 25 29 26 26 30 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 17 18 18 8 11 11 9 33 34 33 34 34 10 13 13 10 15 15 9 16 16 12 35 35 11 14 14 8 14 14 13 36 36 23 37 37 24 38 38 5 19 19 5 20 20 21 25 25 22 26 26 22 27 27 21 28 28 15 24 24 23 39 39 31 42 42 32 43 43 29 40 40 30 41 41 31 44 44 32 45 45 29 46 46 30 47 47 118.6823 117.6616 123.6542 110.166 127.8789 121.9549 103.0065 111.698 111.956 111.8956 111.9702 106.4482 108.3709 118.262 133.367 110.4394 128.2975 121.2631 108.0166 131.7457 120.2377 118.0751 121.128 120.7891 119.489 119.2627 121.2483 121.1998 117.6757 121.1237 119.3322 121.0827 119.5843 117.0187 122.0454 120.936 118.9451 121.6298 119.4251 119.9654 123.8885 115.8393 119.9579 125.268 114.5104 124.2543 115.6397 120.1029 123.2848 116.3742 120.3398 121.6114 119.1572 119.2307 121.1303 119.1129 119.7483 118.1695 118.8869 122.9436 119.5919 119.8718 120.5364 120.2545 119.6032 120.1414 120.0365 119.804 120.1592 120.4967 119.6911 119.808 120.3907 119.7421 119.8631 120.1587 119.929 119.9123 120.232 119.8906 119.8773 119.8071 120.0686 120.1242 119.86 120.0239 120.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 17 17 18 18 12 12 18 18 12 12 17 17 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 33 33 34 34 6 6 13 13 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 6 6 35 35 5 5 11 11 1 1 8 8 9 9 37 37 10 10 38 38 3 3 5 5 4 4 5 5 17 17 25 25 17 17 21 21 18 18 26 26 18 18 22 22 19 19 27 27 19 19 22 22 20 20 21 21 2 2 15 15 19 19 42 42 20 20 43 43 21 21 40 40 22 22 41 41 27 27 44 44 28 28 45 45 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 12 12 12 12 17 17 17 17 18 18 18 18 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 26 26 26 26 22 22 22 22 27 27 27 27 28 28 28 28 24 24 24 24 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 11 14 11 14 3 19 3 19 4 20 4 20 9 33 34 9 33 34 10 13 10 13 12 35 12 35 10 15 10 15 10 15 9 16 9 16 1 14 1 14 8 16 8 16 23 37 23 37 24 38 24 38 5 14 5 14 13 36 13 36 12 36 12 36 2 24 2 24 23 39 23 39 21 25 21 25 22 26 22 26 22 27 22 27 31 42 31 42 21 28 21 28 32 43 32 43 20 28 20 28 29 40 29 40 30 41 30 41 16 39 16 39 29 46 29 46 30 47 30 47 31 44 31 44 32 45 32 45 25 46 25 46 26 47 26 47 -41.3989 138.6576 139.0739 -40.8695 -23.3074 150.5767 156.1895 -29.9264 -36.8319 137.5768 143.6665 -41.9249 0.2253 -120.0287 120.6976 -179.6356 60.1104 -59.1633 -0.2253 179.6563 179.6453 -0.4731 -179.6889 -0.6966 0.465 179.4573 -0.1455 179.8473 119.9726 -60.0345 -120.6081 59.3848 0.1277 -179.8226 -179.7289 0.3208 -179.7059 -0.0451 0.1396 179.8004 0.0179 179.975 -179.9755 -0.0184 -179.9856 0.0337 0.0066 -179.9741 179.9618 -0.0155 0.0165 -179.9608 -179.8902 0.0522 1.114 -178.9437 179.3915 -0.2669 -0.5509 179.7907 -179.7849 -0.1213 0.5427 -179.7936 179.9996 0.0068 -0.0195 179.9877 -0.0036 179.9998 179.9742 -0.0224 -129.6764 49.6811 56.7072 -123.9353 -125.9051 54.4965 60.0294 -119.569 1.3462 -178.9591 -177.9843 1.7104 179.0868 -1.2634 -1.527 178.1228 3.3885 -177.678 -177.0284 1.905 178.0443 -2.1504 -1.5667 178.2386 -46.5388 134.5344 133.7667 -45.1601 -0.7067 178.5398 178.9953 -1.7582 -0.8532 178.4079 178.0952 -2.6436 179.9988 -0.0047 -0.0084 179.9881 0.3132 -179.7112 -179.3347 0.6408 0.1524 -179.7527 -179.6522 0.4427 -0.4976 179.5936 -179.7432 0.3479 -0.5456 179.5613 -179.8058 0.3011 0.6965 -179.2791 -179.3946 0.6298 0.8998 -179.1952 -179.2071 0.698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 136175 LenC2= 20243 LenP2D= 61490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 2.39D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00274 0.00551 0.00904 0.01087 0.01292 0.01440 0.01508 0.01522 0.01554 0.01649 0.01699 0.01726 0.01817 0.01843 0.01860 0.01897 0.01985 0.02059 0.02061 0.02064 0.02071 0.02076 0.02086 0.02087 0.02101 0.02103 0.02109 0.02117 0.02119 0.02121 0.02133 0.02134 0.02139 0.02155 0.02167 0.02179 0.02201 0.02239 0.02320 0.04182 0.04425 0.04841 0.07117 0.08524 0.09297 0.12850 0.15677 0.15927 0.15967 0.15975 0.15994 0.16000 0.16000 0.16001 0.16003 0.16007 0.16017 0.16174 0.17232 0.18616 0.21999 0.22012 0.22454 0.22512 0.22577 0.22734 0.22837 0.23412 0.23530 0.23844 0.24086 0.24366 0.24502 0.24760 0.24905 0.24975 0.25020 0.25057 0.25294 0.25605 0.26080 0.27410 0.28419 0.30386 0.30665 0.31787 0.32467 0.32729 0.32826 0.33312 0.34482 0.34520 0.34630 0.34710 0.34727 0.34730 0.34795 0.34808 0.34827 0.34911 0.34941 0.34995 0.35092 0.35333 0.35522 0.35691 0.35932 0.36427 0.38542 0.40359 0.40448 0.40819 0.41248 0.41362 0.41895 0.42251 0.43199 0.43719 0.43963 0.44358 0.45100 0.45321 0.45328 0.45742 0.45800 0.46168 0.46326 0.46820 0.47141 0.47524 0.48016 0.51952 0.94881 0.99692 RFO step: Lambda=-1.53121600D-08. 1 2 0.00053151 0.00000019 0.00000044 0.00000044 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 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 D1 D2 D3 D4 D5 D6 D7 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2.05996 2.10827 2.12665 2.07469 2.08143 2.12623 2.07493 2.08163 2.09073 2.09168 2.10077 2.09101 2.09169 2.10049 2.08223 2.09586 2.10509 2.08241 2.09581 2.10495 -1.92311 1.22540 1.21560 -1.91908 -0.31127 2.64938 2.83360 -0.48893 -0.33652 2.62215 2.80181 -0.52272 -0.00725 -2.10879 2.09058 3.13903 1.03749 -1.04632 0.00699 -3.13402 -3.13895 0.00323 3.12953 0.00903 -0.00686 -3.12737 0.00497 -3.13576 2.10518 -1.03555 -2.08833 1.05413 -0.00370 3.13672 3.13718 -0.00559 -3.13941 0.00345 0.00294 -3.13738 -0.00104 3.14157 3.13976 -0.00082 3.14051 -0.00142 -0.00013 3.14113 -3.13900 0.00154 0.00130 -3.14135 -3.13050 0.00400 -0.00967 3.12484 3.13696 -0.02328 0.00238 3.12533 3.13661 0.01371 -0.00619 -3.12910 -3.14106 0.00061 0.00087 -3.14065 -0.00084 3.14068 -3.14138 0.00013 -2.52485 0.58741 0.79981 -2.37111 -2.52334 0.59565 0.80336 -2.36084 0.05976 -3.12749 -3.05086 0.04508 3.12324 -0.02407 -0.04549 3.09039 0.07268 -3.11906 -3.04503 0.04641 3.11636 -0.02805 -0.04617 3.09260 -0.69017 2.50195 2.49738 -0.59369 -0.01400 3.09643 3.08410 -0.08866 -0.01462 3.09630 3.07913 -0.09314 3.14154 0.00002 -0.00013 3.14154 0.01290 -3.12396 -3.12282 0.02350 0.01221 -3.12296 -3.12649 0.02152 -0.01815 3.12321 -3.12846 0.01291 -0.01887 3.12245 -3.12968 0.01165 0.01877 -3.12758 -3.12259 0.01424 0.02014 -3.12791 -3.12119 0.01395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.003160 0.000532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.111008e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 13 23 17 18 12 17 18 7 8 11 9 33 34 10 13 10 15 16 12 35 14 14 36 23 37 24 38 19 20 21 25 22 26 22 27 28 24 39 31 42 32 43 29 40 30 41 31 44 32 45 46 47 1.8284 1.8258 1.2613 1.2615 1.4636 1.4374 1.4377 1.5215 1.4336 1.401 1.5202 1.1074 1.1075 1.4767 1.4102 1.4308 1.4047 1.4151 1.4131 1.0929 1.4126 1.4065 1.0919 1.4109 1.094 1.4137 1.0921 1.5023 1.5018 1.4257 1.423 1.4255 1.423 1.4859 1.4246 1.4244 1.4103 1.0937 1.4061 1.094 1.4061 1.0939 1.4067 1.0947 1.4068 1.0946 1.4146 1.0952 1.4147 1.0952 1.0947 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 17 7 7 8 6 6 6 9 9 33 6 6 10 7 7 10 8 8 9 6 6 12 5 5 11 1 1 8 12 12 13 9 9 23 10 10 24 3 3 5 4 4 5 17 17 21 18 18 22 19 19 22 20 20 21 2 2 15 16 16 23 19 19 31 20 20 32 21 21 29 22 22 30 27 27 31 28 28 32 25 25 29 26 26 30 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 17 18 18 8 11 11 9 33 34 33 34 34 10 13 13 10 15 15 9 16 16 12 35 35 11 14 14 8 14 14 13 36 36 23 37 37 24 38 38 5 19 19 5 20 20 21 25 25 22 26 26 22 27 27 21 28 28 15 24 24 23 39 39 31 42 42 32 43 43 29 40 40 30 41 41 31 44 44 32 45 45 29 46 46 30 47 47 116.1983 116.0461 127.7554 109.9081 128.1605 121.9309 102.9464 111.8698 111.5619 111.9813 111.9376 106.6614 108.6329 117.6634 133.7037 110.3976 128.3938 121.2086 108.1133 131.9405 119.9462 118.4416 121.5184 120.0289 119.8577 118.8651 121.276 121.1739 117.2172 121.6088 119.0777 120.3461 120.5675 117.5436 121.784 120.6725 119.2853 121.0196 119.6951 119.3803 120.527 119.2654 119.4202 120.5766 119.1554 126.5947 113.5748 119.8096 126.5451 113.5923 119.8503 123.3098 117.9656 118.6745 123.2282 117.9648 118.7462 118.6667 118.7348 122.5986 119.4177 120.5353 120.047 121.2235 117.9847 120.7909 121.1787 118.0234 120.7977 121.8497 118.8694 119.2572 121.8244 118.8838 119.2687 119.7895 119.845 120.3654 119.8055 119.8458 120.3487 119.3025 120.0848 120.6122 119.313 120.0817 120.6042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 17 17 18 18 12 12 18 18 12 12 17 17 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 33 33 34 34 6 6 13 13 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 6 6 35 35 5 5 11 11 1 1 8 8 9 9 37 37 10 10 38 38 3 3 5 5 4 4 5 5 17 17 25 25 17 17 21 21 18 18 26 26 18 18 22 22 19 19 27 27 19 19 22 22 20 20 21 21 2 2 15 15 19 19 42 42 20 20 43 43 21 21 40 40 22 22 41 41 27 27 44 44 28 28 45 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 12 12 12 12 17 17 17 17 18 18 18 18 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 26 26 26 26 22 22 22 22 27 27 27 27 28 28 28 28 24 24 24 24 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 11 14 11 14 3 19 3 19 4 20 4 20 9 33 34 9 33 34 10 13 10 13 12 35 12 35 10 15 10 15 10 15 9 16 9 16 1 14 1 14 8 16 8 16 23 37 23 37 24 38 24 38 5 14 5 14 13 36 13 36 12 36 12 36 2 24 2 24 23 39 23 39 21 25 21 25 22 26 22 26 22 27 22 27 31 42 31 42 21 28 21 28 32 43 32 43 20 28 20 28 29 40 29 40 30 41 30 41 16 39 16 39 29 46 29 46 30 47 30 47 31 44 31 44 32 45 32 45 25 46 25 46 26 47 26 -110.1473 70.2533 69.6724 -109.9271 -17.813 151.8301 162.3919 -27.965 -19.2871 150.2356 160.5083 -29.969 -0.4098 -120.8158 119.7905 179.8545 59.4486 -59.9451 0.3947 -179.5725 -179.8502 0.1826 179.3104 0.5214 -0.3967 -179.1857 0.2813 -179.671 120.6106 -59.3416 -119.6602 60.3876 -0.2081 179.7316 179.7517 -0.3086 -179.8721 0.205 0.1709 -179.752 -0.0594 179.9923 179.8968 -0.0515 179.9431 -0.0784 -0.0045 179.9739 -179.8572 0.0846 0.0768 -179.9815 -179.3556 0.234 -0.548 179.0416 179.7307 -1.3356 0.1371 179.0708 179.7125 0.7812 -0.3617 -179.2929 -179.9714 0.0354 0.0499 -179.9432 -0.0469 179.9501 -179.9895 0.0075 -144.6853 33.6331 45.7931 -135.8886 -144.591 34.1183 46.0105 -135.2801 3.4196 -179.1931 -174.804 2.5832 178.9517 -1.3777 -2.6043 177.0663 4.1772 -178.6983 -174.4591 2.6654 178.548 -1.6123 -2.6475 177.1922 -39.5326 143.3641 143.0976 -34.0056 -0.8044 177.4085 176.7069 -5.0801 -0.8432 177.3992 176.4134 -5.3441 179.997 0.0 -0.0099 179.9931 0.7366 -178.9934 -178.9248 1.3452 0.6961 -178.9346 -179.1391 1.2302 -1.0379 178.9478 -179.2441 0.7415 -1.0809 178.903 -179.3168 0.6671 1.0756 -179.1959 -178.9099 0.8186 1.158 -179.2133 -178.8258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 441.2003999999996 AuxInfo=1/0/N:29,30,31,32,27,28,25,26,24,16,7,15,11,14,9,6,23,12,10,21,22,19,20,13,8,17,18,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)(26,27)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1/rA:47ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s5s11;s1s8;s12s13;s9;s10;s3s5;s4s5;s17;s18;s19;s20s21;s2s15;s16s23;s19;s20;s21;s22;s27;s28;s25s29;s26s30;s7;s7;s11;s14;s15;s16;s24;s27;s28;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.317820 0.000000 6.384326 10.112118 0.000000 5.154766 10.723938 4.587699 0.000000 5.137198 10.010311 2.298715 2.306870 0.000000 4.030150 6.319728 4.094471 4.872842 3.727125 0.000000 5.118596 5.296860 5.051626 6.241079 5.071280 1.509726 0.000000 2.713727 5.935321 4.976202 5.014323 4.258721 1.434587 2.414667 0.000000 4.694304 3.964511 6.253051 7.003147 6.080419 2.362655 1.509087 2.347195 0.000000 3.311283 4.494422 6.217201 6.391701 5.699061 2.353048 2.417549 1.467037 1.433850 0.000000 4.544754 7.683831 2.918495 3.935063 2.476396 1.381483 2.597871 2.462587 3.719482 3.671928 0.000000 3.987374 8.597616 2.792001 2.838415 1.452067 2.397848 3.847008 2.806755 4.703596 4.249216 1.414755 0.000000 1.722732 7.089043 4.880989 4.212225 3.746091 2.421482 3.712207 1.386381 3.717180 2.620580 2.822638 2.420698 0.000000 2.680270 8.349933 3.925626 3.036286 2.461838 2.791827 4.288444 2.429724 4.714680 3.856603 2.453820 1.401120 1.403546 0.000000 5.742947 2.693657 7.503342 8.341595 7.449322 3.722980 2.603644 3.665138 1.383438 2.455346 5.052111 6.084075 4.994422 6.071281 0.000000 3.314915 4.003017 7.456535 7.312690 6.836493 3.719292 3.729106 2.606147 2.447128 1.388356 4.993410 5.390349 3.343547 4.726284 2.851021 0.000000 6.303970 10.574586 1.208508 3.565429 1.442829 4.311804 5.432632 5.119889 6.628436 6.478257 2.975121 2.490249 4.833902 3.664046 7.941535 7.704475 0.000000 5.383459 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3.890820 3.428915 4.850367 9.818691 9.903534 6.934958 7.442928 12.729337 12.241869 14.331073 0.000000 9.723087 15.436733 5.815633 5.776555 5.273613 9.000976 10.263575 9.503940 11.373760 10.970367 7.665137 6.708439 8.717026 7.315295 12.752237 12.045596 4.891499 4.776975 3.973822 3.433354 2.691893 2.175641 13.658155 13.360969 4.872634 3.896909 2.659432 1.094630 3.894888 2.164047 4.855655 3.429217 10.462630 10.342915 7.492554 6.857089 13.195667 11.958348 14.223489 2.216480 0.000000 7.413121 11.942756 2.458315 5.828603 3.815780 6.089910 7.139030 6.635336 8.140916 7.882787 5.047971 4.516416 6.209117 5.189383 9.390086 8.957866 2.570401 4.842592 2.163951 5.238091 3.441917 4.719813 10.280132 10.110258 1.093955 6.640701 3.895273 5.829916 3.433737 7.102722 2.179140 7.458374 6.854897 7.718554 4.971924 5.205465 9.791489 9.040056 10.986878 4.989855 5.860665 0.000000 7.125751 11.974290 5.843648 2.463642 3.812264 6.160143 7.273127 6.576015 8.195774 7.837083 5.169295 4.497411 6.038803 5.007237 9.462283 8.851442 4.849354 2.571194 5.238362 2.164311 4.719019 3.442403 10.288815 10.039210 6.639587 1.093927 5.827005 3.895963 7.099144 3.433912 7.455590 2.179223 7.900203 7.030999 5.198607 4.937943 9.922675 8.864784 10.881290 5.856667 4.990517 7.215040 0.000000 11.113757 15.622218 6.094260 7.341255 6.312965 9.412428 10.363748 10.230071 11.644728 11.568508 8.088713 7.596081 9.805396 8.542579 12.900394 12.784217 5.424956 6.388664 3.931142 5.890473 3.460344 4.673934 13.975124 13.944604 3.430758 7.044676 2.170626 4.959728 1.095194 6.293693 2.183359 7.227741 10.091939 10.583001 7.598708 8.424639 13.130199 12.918733 14.896302 2.486750 4.383275 4.347476 7.961834 0.000000 10.184379 15.993730 7.350510 6.097467 6.305051 9.775608 11.031539 10.166471 12.047706 11.582925 8.544453 7.574253 9.337098 8.020991 13.399473 12.572841 6.391658 5.423639 5.893685 3.930398 4.674734 3.460053 14.233924 13.879293 7.048785 3.430763 4.959489 2.170727 6.294987 1.095181 7.231403 2.183179 11.440896 10.949651 8.455090 7.514368 13.876494 12.428989 14.690658 4.379926 2.487047 7.966501 4.347420 6.763179 0.000000 9.903417 14.135230 4.839797 7.365218 5.770951 8.292509 9.193436 9.013656 10.343066 10.244745 7.147329 6.737585 8.656381 7.568306 11.540029 11.383471 4.619650 6.386490 3.454405 6.386653 3.956084 5.438898 12.535934 12.486661 2.172272 7.757557 3.436909 6.191688 2.185610 7.591697 1.094735 8.288508 8.781666 9.636105 6.792952 7.541164 11.802837 11.522428 13.396741 4.337520 5.845798 2.514970 8.523574 2.525782 8.263856 0.000000 9.050740 14.430187 7.380236 4.844907 5.764039 8.605231 9.770231 8.935666 10.678071 10.232132 7.552492 6.712927 8.214942 7.085589 11.955722 11.166545 6.392451 4.619311 6.388824 3.453958 5.438497 3.955912 12.735431 12.398603 7.759353 2.172256 6.188769 3.437095 7.589218 2.185517 8.288417 1.094712 10.363689 9.541282 7.548151 6.727889 12.435387 11.058067 13.183781 5.840084 4.337671 8.526723 2.515028 8.259620 2.525366 9.380979 0.000000 0.2764326 0.0503113 0.0484858 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 330 331 331 332 332 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 136175 LenC2= 20052 LenP2D= 60720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 2.72D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 329 329 330 330 330 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2160.85699606745 -2160.65860365642 0.198392411026 -2161.18942639175 -0.530822735323 -2161.27259472720 -0.083168335450 -2161.39783727371 -0.125242546510 -2161.40532440281 -0.007487129100 -2161.40645950302 -0.001135100214 -2161.40659160988 -0.000132106856 -2161.40660970753 -0.000018097657 -2161.40663131323 -0.000021605694 -2161.40666457905 -0.000033265824 -2161.40665378915 0.000010789898 -2161.40666591729 -0.000012128141 -2161.40666641506 -0.000000497765 -2161.40666642040 -0.000000005341 -2161.40666642079 -0.000000000394 -2161.40666642092 -0.000000000127 -2161.40666642087 0.000000000053 -2161.40666642 18 2.154319810475e+03 -1.141915796476e+04 3.931396297075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424904 IEndB= 424904 NGot= 939524096 MDV= 939250155 LenX= 939250155 LenY= 939115758 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. 1.93532471e+00 5.37662989e-01 -4.61298125e-02 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015311419 -0.045471484 -0.000148638 -0.043725175 0.012786295 -0.000769455 -0.033629037 0.032080647 -0.058175021 -0.024811304 -0.030158355 0.064961649 -0.000943326 -0.001685400 -0.000661106 -0.007116822 -0.003176966 -0.000300002 0.000325698 0.005985183 -0.000443360 -0.006653791 0.017800231 -0.000369676 0.009883848 -0.004426722 0.000200747 0.012093434 0.012669771 0.000023432 0.006755034 -0.001411787 0.000223906 0.012360201 0.007713411 0.000515833 0.019946407 0.021696128 0.000763346 -0.000391660 -0.000840120 -0.000217407 -0.002513166 0.001152862 0.000012021 -0.009859652 -0.013520051 -0.000074154 0.026626734 -0.035689422 0.049089392 0.018806269 0.034253433 -0.056138784 -0.008328116 0.002390914 0.000056458 -0.006866058 -0.003006391 0.001915061 0.004464614 -0.010191536 0.001640473 0.002652407 0.010062295 -0.002203663 0.020374522 -0.000131553 0.000314712 0.002390302 -0.012159040 0.000168008 -0.007550730 0.005012714 -0.003925132 -0.006592425 -0.005571993 0.004707231 0.006394989 -0.001856057 -0.000443229 0.005835031 0.002703569 -0.000241547 0.009895916 0.005481929 0.003944536 0.009973164 -0.004653813 -0.005018170 -0.000016888 0.011115073 0.001304949 0.001221649 -0.011243280 -0.001318792 0.000095231 -0.000331216 0.000552352 0.000026398 -0.000026353 -0.000170463 0.001631284 0.002774660 0.000474296 0.001423173 -0.001603444 -0.000259085 -0.001612233 0.003885009 -0.000049940 0.000353971 -0.001499165 0.000018574 -0.002763840 -0.000826835 -0.000027828 0.001782354 -0.002182012 0.000595925 0.001575790 0.002344533 -0.000731858 -0.001364982 -0.000242925 -0.000982550 -0.001385974 -0.000336105 0.001232263 0.002441755 0.001327306 0.001301133 0.002367434 -0.001098596 -0.001464137 -0.000297127 0.003416374 0.000617279 0.000036118 -0.003311717 -0.000499578 0.064961649 0.014321645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2161.43382946098 -2161.43389764118 -0.000068180205 -2161.43389487432 0.000002766868 -2161.43389819653 -0.000003322217 -2161.43389824699 -0.000000050461 -2161.43389828658 -0.000000039590 -2161.43389829009 -0.000000003511 -2161.43389829011 -0.000000000015 -2161.43389829022 -0.000000000109 -2161.43389829024 -0.000000000018 -2161.43389829 10 2.152699928275e+03 -1.131692577577e+04 3.881403324999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424904 IEndB= 424904 NGot= 939524096 MDV= 939250155 LenX= 939250155 LenY= 939115758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97482 1.00966 1.09002 0.92453 1.80063 1.79696 1.78991 0.22722 0.22813 0.22850 0.89830 0.84552 0.75770 0.91307 0.87027 0.72803 0.74383 1.22402 0.97463 1.01026 1.08797 0.92774 1.78394 1.80218 1.80143 0.22878 0.22776 0.22757 0.68381 0.91161 0.90475 0.60773 0.96959 0.94383 1.13254 0.85912 0.97665 0.87003 1.20968 1.11720 1.04348 0.35397 0.37929 0.25319 1.13254 0.85912 0.97633 0.87012 1.22431 1.08531 1.06129 0.34330 0.37011 0.27589 1.15926 0.83086 0.81897 0.80026 0.95733 1.08370 1.02451 0.15412 0.32953 0.20562 1.17437 0.81372 0.75270 0.44706 0.92833 0.80546 0.85277 -0.12014 0.09288 -0.06313 1.17419 0.81412 0.72028 0.69797 0.85717 0.92932 0.92027 0.18701 0.22052 0.18144 1.17432 0.81369 0.75142 0.46133 0.91350 0.82773 0.87503 -0.05492 0.05616 -0.16098 1.17439 0.81374 0.75412 0.43139 0.91489 0.80349 0.86395 -0.08608 0.10376 -0.05449 1.17434 0.81375 0.75267 0.45162 0.90282 0.82822 0.88070 -0.08815 0.11146 -0.04841 1.17432 0.81391 0.74846 0.58189 0.92539 0.81800 0.89139 0.13629 0.23810 0.22510 1.17436 0.81403 0.75908 0.34791 0.78381 0.86416 0.92320 -0.16498 0.07783 -0.08894 1.17445 0.81380 0.73335 0.78474 0.92660 0.82182 0.79409 0.10439 0.15548 0.01126 1.17436 0.81396 0.75361 0.53209 0.91368 0.81828 0.89243 0.07518 0.20753 0.19184 1.17432 0.81399 0.74534 0.57475 0.90824 0.83118 0.89729 0.02861 0.21902 0.20908 1.17437 0.81400 0.75244 0.55705 0.90594 0.81133 0.89690 0.03802 0.22202 0.20859 1.17454 0.81371 0.78784 0.35165 0.88175 0.77372 0.81992 0.12802 0.17197 0.07954 1.17454 0.81371 0.78784 0.35560 0.90365 0.76114 0.80964 0.11426 0.17169 0.09068 1.17432 0.81376 0.74788 0.50619 0.87687 0.90544 0.82894 -0.06006 -0.01962 0.10714 1.17432 0.81376 0.74808 0.50550 0.88199 0.90607 0.82344 -0.09203 -0.02423 0.14066 1.17434 0.81376 0.75028 0.48578 0.90447 0.90205 0.79777 -0.12920 -0.11937 0.12162 1.17434 0.81376 0.75025 0.48586 0.91668 0.89874 0.78907 -0.16696 -0.11951 0.16037 1.17451 0.81395 0.75139 0.64537 0.76503 0.85931 0.90254 -0.03681 0.17237 0.05775 1.17438 0.81408 0.75259 0.52466 0.93726 0.81292 0.86655 0.10156 0.17123 0.07260 1.17441 0.81395 0.75547 0.57149 0.92025 0.89612 0.78740 0.15353 0.08385 0.20826 1.17441 0.81395 0.75551 0.57134 0.93923 0.89495 0.76961 0.13264 0.10066 0.21129 1.17437 0.81398 0.75168 0.56111 0.89857 0.91319 0.80436 0.18033 0.07264 0.22815 1.17437 0.81398 0.75168 0.56108 0.91288 0.91294 0.79036 0.15853 0.09113 0.23145 1.17442 0.81411 0.75650 0.53790 0.90581 0.91306 0.78358 0.12478 0.05279 0.17692 1.17442 0.81411 0.75653 0.53810 0.92704 0.90579 0.76952 0.12142 0.04020 0.19249 1.17441 0.81413 0.75538 0.53988 0.88602 0.93088 0.79091 0.00790 0.15216 0.18597 1.17441 0.81413 0.75545 0.53978 0.90203 0.92622 0.77945 -0.01623 0.15368 0.20830 0.50441 0.24347 0.50362 0.24039 0.51261 0.21711 0.50854 0.21164 0.51177 0.22003 0.51166 0.21597 0.51129 0.23218 0.51594 0.23177 0.51591 0.23161 0.51089 0.21134 0.51094 0.21173 0.51513 0.24815 0.51510 0.24810 0.51456 0.24426 0.51452 0.24403 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 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.051124 -0.061433 -0.195149 -0.198324 -0.364160 0.315978 -0.702293 0.342718 0.280848 0.220961 -0.552861 0.509549 -0.319979 -0.372957 -0.401809 -0.380654 0.017340 0.017246 0.119129 0.122444 0.298499 0.297412 -0.105421 -0.227836 -0.364733 -0.363580 -0.398362 -0.398402 -0.239865 -0.239624 -0.237633 -0.237227 0.252119 0.255987 0.270280 0.279823 0.268196 0.272364 0.256527 0.252292 0.252483 0.277767 0.277329 0.236721 0.236791 0.241176 0.241445 0.00000 2.43320416e+00 4.47079841e-01 6.64694514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1846 1.1364 1.6895 6.5111 -181.2157 -179.4092 -206.0954 -0.1234 0.8500 4.6303 7.6911 9.4975 -17.1886 -0.1234 0.8500 4.6303 699.0867 20.6697 111.6551 171.6421 -16.0799 7.0860 41.8593 2.0829 35.6938 -34.6845 -24642.6491 -2754.5880 -2055.1874 64.9850 514.9482 -162.9959 -75.0034 -15.5716 137.2731 -4111.4803 -4371.2415 -837.3251 118.3352 6.7504 -89.4956 0 -2161.4338983 3.929E-9 6.778E-6 5.7181477,7.0611762,-12.779324,-0.0917677,0.631969,3.4424798 C01 [X(C27H15Cl2N1O2)] 2.4332042 0.4470798 0.6646945 @ -0.000000766 -0.000002740 -0.000003191 -0.000017154 0.000003126 0.000003578 -0.000000068 -0.000009633 0.000012257 -0.000004028 0.000009946 -0.000015296 0.000014236 0.000003769 0.000005438 -0.000004332 0.000008805 0.000001473 -0.000001509 0.000002622 -0.000005067 0.000006245 -0.000000730 -0.000005788 0.000006763 -0.000001548 -0.000005800 -0.000005584 -0.000001384 0.000004531 0.000015756 -0.000011216 -0.000003660 -0.000015505 0.000002427 0.000007098 0.000003175 0.000000280 0.000012158 0.000005737 0.000002348 -0.000000850 -0.000016161 0.000003766 0.000005839 -0.000000315 0.000000234 0.000001174 -0.000010738 -0.000009218 -0.000021140 -0.000014639 0.000005037 0.000012388 -0.000000280 0.000008512 0.000000968 0.000001676 -0.000007067 0.000000661 0.000004837 0.000001895 0.000002846 0.000003751 -0.000003029 -0.000003736 0.000036194 -0.000001066 -0.000005885 -0.000008917 0.000000835 -0.000000695 -0.000006942 -0.000011903 0.000000432 -0.000007390 0.000009200 -0.000002650 -0.000005524 -0.000008460 -0.000000863 -0.000006627 0.000006138 0.000000399 -0.000005790 0.000005061 -0.000004936 -0.000006090 -0.000007684 0.000003566 0.000010326 -0.000000425 0.000002948 0.000010041 -0.000001013 -0.000001765 0.000000267 -0.000001014 0.000001625 0.000000439 -0.000001049 0.000000330 0.000003937 0.000000564 0.000002621 0.000007398 0.000003121 -0.000002242 0.000002117 0.000000415 -0.000001625 0.000001237 0.000002104 0.000001373 0.000000267 0.000002614 0.000002457 0.000000737 0.000001097 -0.000000903 0.000000627 -0.000002406 0.000000699 0.000002206 0.000002166 -0.000000851 0.000002501 -0.000002080 0.000000615 0.000000648 -0.000002193 -0.000000722 -0.000000093 0.000000844 0.000000697 -0.000000980 -0.000001187 -0.000001161 -0.000001687 0.000000117 0.000000651 441.2003999999996 AuxInfo=1/0/N:29,30,31,32,27,28,25,26,24,16,7,15,11,14,9,6,23,12,10,21,22,19,20,13,8,17,18,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)(26,27)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1/rA:47ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s5s11;s1s8;s12s13;s9;s10;s3s5;s4s5;s17;s18;s19;s20s21;s2s15;s16s23;s19;s20;s21;s22;s27;s28;s25s29;s26s30;s7;s7;s11;s14;s15;s16;s24;s27;s28;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000278036 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C27H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 441.2003999999996 0 1 AuxInfo=1/0/N:29,30,31,32,27,28,25,26,24,16,7,15,11,14,9,6,23,12,10,21,22,19,20,13,8,17,18,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)(26,27)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1/rA:47ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s5s11;s1s8;s12s13;s9;s10;s3s5;s4s5;s17;s18;s19;s20s21;s2s15;s16s23;s19;s20;s21;s22;s27;s28;s25s29;s26s30;s7;s7;s11;s14;s15;s16;s24;s27;s28;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-359.inp" -scrdir="/scratch/" chk=000278036-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 000278036 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000020 0.050892 0.017243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.890378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3121.3886043627 366 852 366 117 117 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441.2003999999996 AuxInfo=1/0/N:29,30,31,32,27,28,25,26,24,16,7,15,11,14,9,6,23,12,10,21,22,19,20,13,8,17,18,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)(26,27)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1/rA:47ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s5s11;s1s8;s12s13;s9;s10;s3s5;s4s5;s17;s18;s19;s20s21;s2s15;s16s23;s19;s20;s21;s22;s27;s28;s25s29;s26s30;s7;s7;s11;s14;s15;s16;s24;s27;s28;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.507597 0.000000 5.129072 10.661198 0.000000 6.254534 10.175428 4.663377 0.000000 5.239133 10.189205 2.331448 2.332435 0.000000 4.143134 6.463388 4.696915 4.075576 3.761139 0.000000 5.237244 5.425744 6.057992 5.082664 5.115664 1.521456 0.000000 2.828533 6.075210 4.858389 4.865324 4.295789 1.433625 2.419827 0.000000 4.798586 4.090226 6.822433 6.221678 6.131162 2.379549 1.520212 2.354028 0.000000 3.413198 4.624355 6.229174 6.117063 5.746459 2.364018 2.423721 1.476663 1.430798 0.000000 4.657388 7.846858 3.770980 2.952876 2.489634 1.400977 2.628984 2.478420 3.756687 3.701683 0.000000 4.094288 8.764274 2.736153 2.738446 1.463555 2.417748 3.877173 2.832373 4.740858 4.284943 1.413144 0.000000 1.828351 7.251821 4.083602 4.708923 3.763023 2.433310 3.738034 1.410152 3.747915 2.654530 2.829934 2.430055 0.000000 2.770131 8.517869 2.953698 3.773459 2.476617 2.813867 4.322515 2.458866 4.752694 3.894328 2.462769 1.412625 1.406549 0.000000 5.852894 2.792043 8.173300 7.498767 7.521610 3.761321 2.633763 3.692979 1.404699 2.470462 5.111124 6.142654 5.045639 6.129882 0.000000 3.394780 4.113078 7.181589 7.343437 6.906837 3.756389 3.760464 2.641244 2.463944 1.415077 5.047935 5.449753 3.396922 4.783335 2.865146 0.000000 5.706784 10.980931 1.261272 3.671771 1.437361 4.672423 6.014077 5.096991 6.980187 6.532852 3.478999 2.462811 4.434599 3.137581 8.358866 7.620870 0.000000 6.130529 10.788174 3.674844 1.261479 1.437747 4.428917 5.636357 5.092830 6.745637 6.483024 3.146693 2.461100 4.668206 3.463953 8.095749 7.674293 2.581434 0.000000 7.205297 12.239762 2.402647 4.260890 2.536576 5.887122 7.099566 6.488397 8.208655 7.900429 4.590416 3.796985 5.918409 4.622606 9.558930 9.045031 1.502321 3.113428 0.000000 7.107616 12.242029 4.271497 2.402935 2.535018 5.905816 7.136387 6.463748 8.219175 7.879526 4.631306 3.788221 5.857326 4.554569 9.574349 9.005074 3.119054 1.501788 3.154723 0.000000 8.133740 13.238310 3.671158 4.261693 3.195834 6.790409 7.982005 7.447524 9.158860 8.883905 5.422724 4.633654 6.857571 5.498110 10.515092 10.053292 2.615945 3.135495 1.425665 2.561531 0.000000 7.955540 13.296705 4.267345 3.670528 3.193705 6.860523 8.104785 7.431934 9.228746 8.882743 5.520356 4.627683 6.761017 5.382899 10.599281 10.011253 3.138324 2.614784 2.562626 1.425539 1.485885 0.000000 5.800962 1.825774 8.886784 8.500251 8.409074 4.726638 3.869528 4.252184 2.407636 2.798635 6.124768 6.970845 5.432239 6.692148 1.410888 2.438490 9.201782 9.047502 10.494460 10.489906 11.490617 11.531349 0.000000 4.759292 2.792548 8.476954 8.456130 8.168875 4.749951 4.326960 3.873710 2.820852 2.440938 6.123306 6.705346 4.784132 6.151481 2.474605 1.413716 8.903789 8.888065 10.290605 10.261479 11.308173 11.292446 1.410331 0.000000 7.880842 12.563425 2.806668 5.455934 3.649314 6.451532 7.536470 7.083878 8.639907 8.407049 5.254486 4.656133 6.617411 5.454071 9.927435 9.539335 2.447859 4.403974 1.423026 4.554080 2.464669 3.849356 10.874126 10.723996 0.000000 7.492610 12.657396 5.470099 2.809880 3.645050 6.581183 7.769993 7.031755 8.761734 8.381183 5.445649 4.638349 6.399746 5.207741 10.077466 9.426775 4.410508 2.447610 4.555139 1.422974 3.848725 2.465022 10.932654 10.665098 5.960879 0.000000 9.506052 14.403268 4.805318 5.442011 4.549729 7.994402 9.087718 8.739382 10.333707 10.148793 6.616495 5.957000 8.212734 6.873806 11.657560 11.349602 3.874134 4.425235 2.442684 3.751500 1.424567 2.503719 12.688805 12.573268 2.801778 4.890832 0.000000 8.988196 14.603391 5.448080 4.806561 4.544669 8.205321 9.464536 8.705526 10.558639 10.159516 6.890135 5.944315 7.945190 6.562960 11.931038 11.237175 4.427446 3.872980 3.753981 2.442422 2.504502 1.424397 12.830997 12.541201 4.893654 2.802446 2.946507 0.000000 10.021810 14.657274 5.025373 6.400441 5.242466 8.399708 9.410233 9.174948 10.658546 10.530984 7.074879 6.525858 8.719693 7.450390 11.939195 11.732075 4.330475 5.397084 2.836202 4.977608 2.474489 3.811971 12.984058 12.913094 2.434199 6.211270 1.406694 4.313605 0.000000 9.270866 14.939857 6.410232 5.028163 5.235502 8.693349 9.943036 9.119314 10.974590 10.537530 7.453545 6.506309 8.333429 7.012908 12.327246 11.559210 5.400633 4.329247 4.980241 2.835486 3.812291 2.474138 13.181237 12.855980 6.214218 2.434373 4.312447 1.406810 5.695962 0.000000 9.285253 13.783530 4.193887 6.414103 4.879812 7.708297 8.699464 8.429318 9.875621 9.731601 6.480182 5.973906 8.009796 6.835656 11.129378 10.893358 3.772293 5.394830 2.465063 5.309598 2.861383 4.344457 12.131187 12.047246 1.406089 6.670646 2.440758 5.130678 1.414643 6.524204 0.000000 8.583361 14.019524 6.427704 4.197757 4.873443 7.970339 9.175134 8.365026 10.149262 9.721832 6.827800 5.952406 7.640665 6.421617 11.465649 10.718179 5.400421 3.771620 5.311659 2.464508 4.344099 2.861229 12.292116 11.977043 6.672287 1.406127 5.128010 2.441065 6.522060 1.414654 7.195478 0.000000 5.955109 5.692700 6.134680 5.569444 5.408893 2.190068 1.107404 3.187350 2.190358 3.190135 2.992719 4.301396 4.432391 4.896097 2.998929 4.454915 6.126655 6.019739 7.077865 7.512250 8.031143 8.341442 4.295905 4.899834 7.318288 8.291629 9.022768 9.740353 9.189762 10.345822 8.398819 9.690431 0.000000 5.941327 5.699014 6.689014 4.868946 5.396765 2.186270 1.107468 3.177645 2.189861 3.183553 2.990763 4.291701 4.419299 4.881687 3.004224 4.449133 6.455083 5.639157 7.447065 7.113565 8.168189 8.171294 4.298881 4.898252 7.986885 7.617773 9.245837 9.490811 9.660026 9.870703 9.084617 9.016224 1.776539 0.000000 5.749784 8.339762 4.186379 2.773521 2.708043 2.181254 2.924365 3.474317 4.304795 4.543138 1.092856 2.176470 3.922640 3.448451 5.551275 5.937252 3.661232 3.078040 4.459376 4.537833 5.172137 5.356463 6.712420 6.896672 5.060316 5.417657 6.227190 6.743477 6.648686 7.361272 6.137577 6.788368 3.037749 3.033762 0.000000 2.880906 9.425592 2.780038 4.193874 2.692392 3.905639 5.413285 3.446571 5.783432 4.814968 3.449788 2.178563 2.175439 1.091852 7.139409 5.532442 3.062696 3.645278 4.512888 4.415895 5.313068 5.114599 7.604032 6.935916 5.408500 5.011669 6.701528 6.153649 7.331794 6.571472 6.773485 6.072041 5.970695 5.958823 4.346114 0.000000 6.881661 2.920601 8.787883 7.856469 8.035774 4.316749 2.936733 4.540847 2.188327 3.471186 5.558630 6.734382 5.935956 6.906946 1.093973 3.958981 8.888854 8.527394 9.985996 10.019758 10.905720 11.032127 2.182230 3.461095 10.302654 10.539926 11.974859 12.380132 12.215496 12.796281 11.428289 11.938414 3.049291 3.059247 5.803421 7.955146 0.000000 2.689195 4.965288 7.088145 7.584406 6.985511 4.300514 4.611548 2.969248 3.461351 2.188112 5.446640 5.574943 3.259895 4.658684 3.957184 1.092078 7.620333 7.800659 9.093200 9.032008 10.099057 10.007359 3.427661 2.172755 9.624995 9.409866 11.431671 11.167503 11.846779 11.453829 11.010575 10.634976 5.326004 5.318230 6.433045 5.223104 5.050959 0.000000 5.198772 2.910182 9.287245 9.418349 9.086334 5.786742 5.420081 4.803944 3.914274 3.437993 7.139620 7.626790 5.549151 6.948009 3.456492 2.183057 9.782415 9.824319 11.199109 11.159313 12.229086 12.189292 2.174791 1.093653 11.628822 11.519479 13.513369 13.406683 13.855404 13.688689 12.968697 12.798753 5.976958 5.975354 7.950495 7.639923 4.350939 2.510376 0.000000 10.285458 15.197479 5.775837 5.812510 5.278486 8.764841 9.839060 9.532466 11.113523 10.948057 7.369195 6.719372 9.000443 7.642662 12.434787 12.159535 4.778244 4.890708 3.433533 3.970619 2.175654 2.690119 13.486273 13.384781 3.896257 4.868216 1.094654 2.656974 2.163838 3.890820 3.428915 4.850367 9.818691 9.903533 6.934958 7.442928 12.729337 12.241869 14.331073 0.000000 9.723087 15.436734 5.815633 5.776555 5.273613 9.000977 10.263575 9.503941 11.373760 10.970368 7.665138 6.708440 8.717026 7.315296 12.752238 12.045597 4.891500 4.776975 3.973823 3.433354 2.691894 2.175641 13.658155 13.360970 4.872635 3.896909 2.659432 1.094631 3.894889 2.164047 4.855656 3.429217 10.462631 10.342915 7.492554 6.857089 13.195667 11.958348 14.223490 2.216480 0.000000 7.413121 11.942756 2.458314 5.828603 3.815780 6.089911 7.139030 6.635337 8.140916 7.882787 5.047971 4.516416 6.209117 5.189383 9.390086 8.957866 2.570401 4.842592 2.163951 5.238091 3.441916 4.719813 10.280131 10.110258 1.093955 6.640701 3.895273 5.829915 3.433737 7.102722 2.179141 7.458374 6.854897 7.718554 4.971923 5.205465 9.791490 9.040056 10.986878 4.989855 5.860665 0.000000 7.125751 11.974290 5.843647 2.463642 3.812263 6.160143 7.273127 6.576015 8.195774 7.837083 5.169296 4.497410 6.038802 5.007237 9.462282 8.851442 4.849353 2.571194 5.238361 2.164310 4.719019 3.442402 10.288814 10.039210 6.639587 1.093927 5.827005 3.895962 7.099144 3.433911 7.455590 2.179223 7.900203 7.030998 5.198607 4.937942 9.922675 8.864783 10.881290 5.856667 4.990517 7.215039 0.000000 11.113757 15.622218 6.094261 7.341255 6.312966 9.412429 10.363749 10.230072 11.644729 11.568509 8.088714 7.596082 9.805396 8.542580 12.900394 12.784218 5.424957 6.388665 3.931143 5.890474 3.460344 4.673935 13.975124 13.944605 3.430758 7.044677 2.170626 4.959728 1.095195 6.293693 2.183360 7.227741 10.091939 10.583001 7.598708 8.424640 13.130200 12.918733 14.896303 2.486750 4.383275 4.347476 7.961834 0.000000 10.184379 15.993730 7.350510 6.097467 6.305050 9.775608 11.031539 10.166471 12.047706 11.582924 8.544453 7.574252 9.337097 8.020990 13.399473 12.572841 6.391658 5.423638 5.893685 3.930398 4.674735 3.460053 14.233924 13.879293 7.048785 3.430762 4.959489 2.170727 6.294988 1.095181 7.231403 2.183178 11.440896 10.949651 8.455090 7.514368 13.876494 12.428989 14.690658 4.379926 2.487046 7.966500 4.347420 6.763179 0.000000 9.903417 14.135230 4.839796 7.365218 5.770951 8.292509 9.193436 9.013657 10.343066 10.244745 7.147329 6.737585 8.656381 7.568305 11.540029 11.383470 4.619650 6.386490 3.454405 6.386654 3.956084 5.438898 12.535933 12.486661 2.172272 7.757557 3.436909 6.191688 2.185610 7.591697 1.094734 8.288508 8.781666 9.636105 6.792952 7.541164 11.802837 11.522427 13.396742 4.337520 5.845799 2.514970 8.523574 2.525783 8.263856 0.000000 9.050740 14.430187 7.380235 4.844907 5.764038 8.605232 9.770232 8.935666 10.678071 10.232132 7.552493 6.712927 8.214942 7.085589 11.955722 11.166546 6.392450 4.619311 6.388824 3.453958 5.438498 3.955911 12.735431 12.398604 7.759353 2.172256 6.188769 3.437095 7.589219 2.185516 8.288418 1.094713 10.363689 9.541282 7.548151 6.727888 12.435388 11.058067 13.183782 5.840084 4.337671 8.526723 2.515028 8.259621 2.525365 9.380979 0.000000 C27H15Cl2NO2 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 0 441.2003999999996 AuxInfo=1/0/N:29,30,31,32,27,28,25,26,24,16,7,15,11,14,9,6,23,12,10,21,22,19,20,13,8,17,18,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)(26,27)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,31.1,32.1/rA:47ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s5s11;s1s8;s12s13;s9;s10;s3s5;s4s5;s17;s18;s19;s20s21;s2s15;s16s23;s19;s20;s21;s22;s27;s28;s25s29;s26s30;s7;s7;s11;s14;s15;s16;s24;s27;s28;s25;s26;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2764326 0.0503113 0.0484858 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 136175 LenC2= 20052 LenP2D= 60720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 2.72D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 329 329 329 330 330 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2160.89883587063 -2160.50731497191 0.391520898724 -2161.21636627850 -0.709051306589 -2161.28320322886 -0.066836950362 -2161.42081349257 -0.137610263712 -2161.43180688054 -0.010993387967 -2161.43366779468 -0.001860914138 -2161.43381282551 -0.000145030839 -2161.43386419231 -0.000051366797 -2161.43383138133 0.000032810986 -2161.43386313958 -0.000031758251 -2161.43383487130 0.000028268272 -2161.43386836707 -0.000033495762 -2161.43386991836 -0.000001551296 -2161.43386993303 -0.000000014668 -2161.43386993359 -0.000000000555 -2161.43386993386 -0.000000000269 -2161.43386993389 -0.000000000038 -2161.43386993 18 2.152700273353e+03 -1.131692661698e+04 3.881403869331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425500 IEndB= 425500 NGot= 939524096 MDV= 939249559 LenX= 939249559 LenY= 939115162 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523256 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= 630000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.91D-14 1.00D-09 XBig12= 1.17D+03 1.61D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.91D-14 1.00D-09 XBig12= 2.64D+02 3.34D+00. 141 vectors produced by pass 2 Test12= 2.91D-14 1.00D-09 XBig12= 1.17D+00 1.22D-01. 141 vectors produced by pass 3 Test12= 2.91D-14 1.00D-09 XBig12= 1.56D-03 3.49D-03. 131 vectors produced by pass 4 Test12= 2.91D-14 1.00D-09 XBig12= 4.38D-07 5.00D-05. 30 vectors produced by pass 5 Test12= 2.91D-14 1.00D-09 XBig12= 6.03D-11 9.52D-07. 3 vectors produced by pass 6 Test12= 2.91D-14 1.00D-09 XBig12= 1.89D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 728 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 534.569 1.767 293.418 -1.069 -4.623 233.716 889.713 -2.038 574.547 4.108 -9.946 524.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10933.300S 2018-03-25T23:35:56.000+02:00 -100.70841 -100.70320 -18.76764 -18.76644 -14.07144 -10.03527 -10.03447 -9.97521 -9.97088 -9.96610 -9.94936 -9.94919 -9.94649 -9.94643 -9.93656 -9.93243 -9.93127 -9.93126 -9.93118 -9.92935 -9.92929 -9.92909 -9.92906 -9.92897 -9.92827 -9.92821 -9.92716 -9.92397 -9.92396 -9.92225 -9.92218 -9.91972 -9.18744 -9.18223 -7.01311 -7.00794 -6.99950 -6.99921 -6.99432 -6.99392 -0.99039 -0.97358 -0.87718 -0.83312 -0.81974 -0.80916 -0.79636 -0.78658 -0.76365 -0.73630 -0.72994 -0.71555 -0.71105 -0.70203 -0.68557 -0.68009 -0.65933 -0.64483 -0.61873 -0.61423 -0.59225 -0.57912 -0.56353 -0.55680 -0.55045 -0.54601 -0.52753 -0.52066 -0.48575 -0.48451 -0.48024 -0.45972 -0.45724 -0.44088 -0.43965 -0.42851 -0.42388 -0.41675 -0.41558 -0.41373 -0.41096 -0.40077 -0.39898 -0.39794 -0.39664 -0.38964 -0.38635 -0.37997 -0.36822 -0.36500 -0.36214 -0.35329 -0.35201 -0.34762 -0.34575 -0.33996 -0.33703 -0.33145 -0.32378 -0.32058 -0.32002 -0.31624 -0.29776 -0.29345 -0.27439 -0.27397 -0.26801 -0.26022 -0.25818 -0.25498 -0.24711 -0.24237 -0.23829 -0.22978 -0.22410 -0.22155 -0.20438 -0.10478 -0.09790 -0.07724 -0.07313 -0.05812 -0.05144 -0.04396 -0.02793 -0.02362 -0.01758 -0.01531 -0.01479 0.05803 0.06666 0.07552 0.08437 0.08665 0.08911 0.09230 0.10726 0.11167 0.11519 0.11788 0.12033 0.12111 0.12386 0.12933 0.13543 0.13940 0.14547 0.14963 0.15277 0.16072 0.17206 0.17366 0.17654 0.18218 0.18353 0.18511 0.19167 0.19554 0.19759 0.20675 0.20712 0.21104 0.22349 0.22628 0.23183 0.23607 0.24168 0.24620 0.25138 0.25312 0.25885 0.26185 0.26689 0.27020 0.27067 0.27462 0.28356 0.28535 0.29183 0.29457 0.29764 0.29906 0.30856 0.31031 0.31900 0.32869 0.33091 0.33572 0.33788 0.34122 0.34346 0.34617 0.34692 0.35105 0.35370 0.35478 0.35606 0.35998 0.36563 0.36782 0.37024 0.37421 0.37820 0.38439 0.38458 0.38815 0.39120 0.39416 0.40106 0.40356 0.40682 0.40929 0.41077 0.41728 0.42258 0.42312 0.43000 0.43255 0.43679 0.44031 0.44295 0.44706 0.45080 0.46381 0.46671 0.47812 0.48031 0.48690 0.49316 0.49443 0.50996 0.51588 0.51774 0.52688 0.53145 0.53494 0.53947 0.54783 0.55833 0.56251 0.56524 0.57822 0.58592 0.58932 0.59867 0.60256 0.61131 0.61599 0.61944 0.62249 0.62463 0.63086 0.64697 0.66129 0.66319 0.67722 0.68029 0.68973 0.69462 0.70150 0.70691 0.72254 0.72622 0.74299 0.75605 0.76443 0.77506 0.78947 0.79197 0.80141 0.80404 0.81222 0.82642 0.84298 0.85311 0.87391 0.88229 0.90398 0.90736 0.91342 0.91588 0.92975 0.93281 0.93696 0.94490 0.95207 0.96197 0.96793 0.98179 0.99489 0.99682 1.00470 1.00922 1.01765 1.01924 1.04249 1.04527 1.06768 1.09753 1.11045 1.11713 1.12705 1.13514 1.14423 1.15308 1.16637 1.18345 1.18639 1.19460 1.20438 1.21849 1.22167 1.24335 1.26188 1.28601 1.30901 1.31309 1.38469 1.40953 1.42064 1.45471 1.45821 1.47023 1.52675 1.68630 1.73965 5.87529 5.87582 5.90684 5.90990 5.91301 5.95641 8.81930 8.86784 22.23126 22.30178 22.42464 22.42559 22.49379 22.51202 22.54688 22.55149 22.56002 22.56280 22.56841 22.57955 22.60203 22.61570 22.63966 22.64920 22.66162 22.67074 22.69503 22.70355 22.70874 22.72329 22.73848 22.76714 22.76832 22.78508 22.80655 31.52853 41.53657 41.56300 217.72319 217.77710 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 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.051096 -0.061391 -0.195209 -0.198363 -0.364378 0.315999 -0.702375 0.342853 0.280987 0.220892 -0.552828 0.509645 -0.320165 -0.373016 -0.401784 -0.380633 0.017559 0.017452 0.119036 0.122366 0.298440 0.297467 -0.105562 -0.227706 -0.364660 -0.363653 -0.398315 -0.398386 -0.239849 -0.239611 -0.237637 -0.237214 0.252113 0.255978 0.270270 0.279786 0.268175 0.272357 0.256485 0.252268 0.252470 0.277772 0.277351 0.236718 0.236792 0.241172 0.241429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.051096 -0.061391 -0.195209 -0.198363 -0.364378 0.315999 -0.194284 0.342853 0.280987 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0908 16.5929 27.3089 57.5023 62.9664 70.7747 79.4959 98.8214 120.9610 124.3931 138.3507 144.1027 171.5124 195.1627 208.9229 212.9348 239.1782 258.3145 284.0347 284.4178 303.4801 338.0674 347.9273 349.1264 371.3657 393.5513 395.7920 422.0463 432.1711 441.4938 445.0296 463.7585 492.9923 497.3780 536.3488 537.6561 557.4730 560.3080 563.3604 575.6797 600.3215 614.8845 629.6962 661.7459 663.5293 681.6104 697.1168 698.9442 708.3867 746.4489 747.8220 761.9636 776.2808 780.9743 787.6989 788.3668 830.9353 846.9078 854.9069 857.1817 868.2830 884.3960 888.7419 895.5500 901.2474 942.1636 957.5343 966.0271 967.2864 972.6887 992.3590 994.8955 998.5587 998.9306 1046.4350 1056.0595 1066.5577 1073.1753 1100.0391 1116.8383 1124.0871 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