Gaussian 09 GINC-KIMIK2068 CBGUSER 000279527 EM64L-G09RevD.01 22-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 452.20500319999974 0 1 AuxInfo=1/0/N:14,15,16,19,23,27,21,30,20,29,17,25,13,28,22,26,24,18,12,1,2,4,11,10,9,8,7,5,6,3/E:(1,2)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1,29.1/rA:50ClClSFO1O1NN2N2NNCC3CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;;s7s8;s7;s12;s12;;s16;s7s9s10;s16;s13;s13;s1s17s20;s17s21;s8s9s11;s19;s2s25;s25;s3;s26s28;s27s28;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s20;s21;s23;s10;s10;s27;s29;s30;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13364.inp" -scrdir="/scratch/" chk=000279527.chk nprocshared=4 mem=3GB #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 000279527 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 35 35 32 19 16 16 14 14 14 14 14 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 34.9688527 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 17 19 19 19 20 20 21 21 23 25 25 26 27 27 28 28 29 30 22 26 4 5 6 28 12 13 18 12 24 18 24 18 44 45 24 49 50 14 15 20 21 31 32 33 34 35 36 17 19 37 38 22 23 25 39 40 22 41 23 42 43 26 27 29 30 46 29 30 47 48 1.725 1.7177 1.5803 1.4302 1.4311 1.7217 1.5595 1.4395 1.4114 1.4649 1.3236 1.338 1.4297 1.4112 1.019 1.0122 1.3999 1.0114 1.0106 1.5368 1.5315 1.4052 1.4087 1.0996 1.0969 1.0959 1.0969 1.1017 1.0935 1.501 1.5401 1.1132 1.1103 1.4026 1.4056 1.4996 1.1141 1.111 1.3941 1.0954 1.3932 1.0921 1.0914 1.4081 1.405 1.3966 1.3956 1.091 1.3979 1.3997 1.0987 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 12 12 13 12 18 18 18 44 24 24 49 7 7 7 8 8 14 7 7 20 12 12 12 31 31 32 12 12 12 34 34 35 17 17 17 19 19 37 16 16 22 7 7 9 16 16 16 25 25 39 13 13 22 13 13 23 1 1 17 17 17 21 8 8 9 19 19 26 2 2 25 25 25 30 3 3 29 26 26 28 27 27 28 3 3 3 3 3 3 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 6 28 6 28 28 13 18 18 24 24 44 45 45 49 50 50 8 14 15 14 15 15 20 21 21 31 32 33 32 33 33 34 35 36 35 36 36 19 37 38 37 38 38 22 23 23 9 10 10 25 39 40 39 40 40 22 41 41 23 42 42 17 20 20 21 43 43 9 11 11 26 27 27 25 29 29 30 46 46 29 30 30 28 47 47 28 48 48 103.6437 103.5084 101.7621 123.2571 111.0602 110.7268 119.2978 118.5853 121.2646 120.8772 116.6876 114.9191 117.5397 113.2729 116.8284 117.1851 115.4007 111.6307 106.4651 108.7743 109.4624 108.103 112.4454 119.1414 120.9083 119.9495 109.7569 111.8015 112.4729 106.5403 108.045 107.9796 111.8754 109.5089 112.8409 106.185 108.4485 107.6849 110.9994 110.5746 110.4066 109.8043 109.9344 104.9558 121.9673 120.3889 117.6437 123.7116 118.9584 117.3102 111.0739 109.6455 109.7527 110.7416 110.7003 104.741 118.7913 120.3191 120.8883 119.8738 119.9792 120.147 119.7589 117.7673 122.4735 121.2657 119.4671 119.2666 125.3852 120.3473 114.2546 121.6585 120.319 118.0222 119.9459 118.2638 121.7903 120.7392 119.6525 119.6083 119.9398 119.8785 120.18 119.0727 120.1075 120.818 120.1939 119.6613 120.1432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 13 13 13 18 18 18 12 12 18 18 12 12 13 13 24 24 24 12 12 24 24 18 18 44 44 45 45 49 49 50 50 7 7 7 8 8 8 15 15 15 7 7 7 8 8 8 14 14 14 7 7 21 21 7 7 20 20 19 19 37 37 38 38 17 17 17 37 37 37 38 38 38 16 16 23 23 16 16 22 22 16 16 39 39 40 40 13 13 41 41 13 13 42 42 19 19 27 27 19 19 26 26 2 2 25 25 25 25 46 46 3 3 30 30 3 3 29 29 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 12 12 12 12 12 12 13 13 13 13 18 18 18 18 12 12 12 24 24 18 18 24 24 18 18 18 18 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 29 30 29 30 29 30 8 14 15 8 14 15 20 21 20 21 9 10 9 10 7 14 15 9 11 7 10 8 11 7 9 7 9 8 9 8 9 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 22 41 22 41 23 42 23 42 22 23 22 23 22 23 25 39 40 25 39 40 25 39 40 1 20 1 20 21 43 21 43 26 27 26 27 26 27 1 17 1 17 17 43 17 43 2 29 2 29 30 46 30 46 28 47 28 47 28 48 28 48 26 47 26 47 27 48 27 48 -90.3744 90.0917 19.403 -160.1309 160.12 -19.4139 153.3853 -87.2112 34.186 -16.183 103.2206 -135.3822 61.1801 -118.5097 -129.5397 50.7706 2.987 -178.6798 -166.3675 11.9656 19.3595 -98.2546 138.956 -9.8348 168.7834 8.183 -170.1756 -5.245 176.063 170.2921 -11.2683 33.1029 -148.4576 16.5123 -164.7234 159.6556 -21.5801 -177.6472 -59.6474 62.0372 -56.8419 61.1579 -177.1574 63.327 -178.6732 -56.9886 53.9553 171.4011 -68.6694 -67.4267 50.0192 169.9487 171.6215 -70.9327 48.9968 -179.5425 0.0633 0.1503 179.7561 179.9478 -0.0696 0.2606 -179.7569 -79.2877 100.58 42.8343 -137.2981 158.5408 -21.5915 -164.9312 72.3473 -42.1882 72.4996 -50.2219 -164.7574 -42.4854 -165.2069 80.2576 0.1271 -179.6623 -179.744 0.4666 -179.9096 -0.1981 -0.0363 179.6752 -79.3125 100.4592 42.7738 -137.4545 158.4932 -21.7352 179.682 -0.5246 0.0785 179.8719 -0.3189 179.969 179.6986 -0.0135 0.0913 -179.8624 -179.6854 0.3609 179.8776 -0.1442 -0.3426 179.6356 -179.9976 0.4746 -0.0431 -179.5709 0.0113 179.5536 -179.9669 -0.4246 -179.8322 -0.3079 -0.2998 179.2245 179.8501 0.3101 0.3173 -179.2227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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= 27028 NPrTT= 135108 LenC2= 18936 LenP2D= 56530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 4.31D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00126 0.00294 0.00371 0.00411 0.00569 0.00680 0.00776 0.01004 0.01319 0.01502 0.01521 0.01561 0.01665 0.01686 0.01761 0.01845 0.01851 0.01934 0.02016 0.02027 0.02064 0.02076 0.02084 0.02091 0.02105 0.02111 0.02115 0.02121 0.02124 0.02125 0.02132 0.02284 0.03768 0.04196 0.04780 0.04912 0.05331 0.05412 0.05442 0.05478 0.05745 0.05900 0.05993 0.06679 0.08530 0.09186 0.09214 0.10111 0.12745 0.12761 0.13804 0.15020 0.15407 0.15772 0.15936 0.15963 0.15989 0.15994 0.16000 0.16001 0.16002 0.16008 0.16011 0.16038 0.16052 0.16114 0.16207 0.16380 0.17725 0.19066 0.20408 0.22139 0.22339 0.22443 0.22647 0.23466 0.24074 0.24474 0.24645 0.24817 0.24901 0.24981 0.24988 0.25001 0.25027 0.25045 0.25194 0.25580 0.25690 0.27591 0.27901 0.28392 0.28910 0.29023 0.29374 0.30507 0.32180 0.32240 0.32323 0.32366 0.32534 0.32627 0.33140 0.33379 0.33544 0.33753 0.33849 0.33957 0.34020 0.34103 0.34168 0.34412 0.34573 0.34589 0.34663 0.34703 0.35474 0.39083 0.39840 0.40591 0.41502 0.41757 0.42009 0.42098 0.43746 0.44403 0.44788 0.44845 0.45132 0.45488 0.45675 0.45768 0.45793 0.45832 0.46008 0.46404 0.47210 0.47884 0.53981 0.56482 0.65504 0.72484 1.05025 RFO step: Lambda=-2.18062673D-08. 1 2 3 0.00096402 0.00000131 0.00000000 0.00000127 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 3.46407 3.43577 3.50792 3.03531 3.03549 3.53173 2.93367 2.70734 2.64255 2.78447 2.50710 2.52396 2.67421 2.60922 1.92201 1.92059 2.61301 1.91933 1.91864 2.93631 2.91022 2.68345 2.68642 2.08560 2.08728 2.08904 2.08466 2.08244 2.08344 2.86788 2.96448 2.08757 2.08912 2.67514 2.68726 2.86437 2.08691 2.08794 2.65629 2.06449 2.66026 2.06828 2.07244 2.68419 2.68753 2.66021 2.66386 2.07018 2.65096 2.65202 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0.04579 0.18930 -2.95500 -0.04204 3.11786 3.06732 -0.05597 -3.05805 -0.98945 1.13331 -0.96150 1.10710 -3.05332 1.11003 -3.10455 -0.98179 0.98124 3.02724 -1.16288 -1.10798 0.93802 3.03108 3.08559 -1.15160 0.94147 -3.11780 0.03671 0.01907 -3.10961 3.13855 0.00203 0.00164 -3.13487 -1.43046 1.68412 0.68376 -2.48485 2.75130 -0.41731 -3.01752 1.13012 -0.90874 1.12921 -1.00633 -3.04519 -0.90910 -3.04464 1.19968 -0.03361 3.12284 3.13385 0.00711 -3.10194 0.02793 0.01464 -3.13868 -1.44818 1.66131 0.66369 -2.51000 2.73566 -0.43803 3.13203 -0.02407 -0.02247 3.10461 -0.01912 3.13431 3.11732 -0.01243 -0.03105 3.11759 -3.14138 0.00726 -3.11456 0.03575 -0.00319 -3.13606 3.13870 0.00724 -0.00975 -3.14122 0.00202 3.13755 3.13483 -0.01282 -3.12961 0.00186 0.00859 3.14007 3.13330 -0.00227 -0.00489 -3.14046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000008 0.008765 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.280190e-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 3 3 3 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 17 19 19 19 20 20 21 21 23 25 25 26 27 27 28 28 29 30 22 26 4 5 6 28 12 13 18 12 24 18 24 18 44 45 24 49 50 14 15 20 21 31 32 33 34 35 36 17 19 37 38 22 23 25 39 40 22 41 23 42 43 26 27 29 30 46 29 30 47 48 1.8331 1.8181 1.8563 1.6062 1.6063 1.8689 1.5524 1.4327 1.3984 1.4735 1.3267 1.3356 1.4151 1.3807 1.0171 1.0163 1.3827 1.0157 1.0153 1.5538 1.54 1.42 1.4216 1.1037 1.1045 1.1055 1.1032 1.102 1.1025 1.5176 1.5687 1.1047 1.1055 1.4156 1.422 1.5158 1.1043 1.1049 1.4056 1.0925 1.4077 1.0945 1.0967 1.4204 1.4222 1.4077 1.4097 1.0955 1.4028 1.4034 1.0939 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 12 12 13 12 18 18 18 44 24 24 49 7 7 7 8 8 14 7 7 20 12 12 12 31 31 32 12 12 12 34 34 35 17 17 17 19 19 37 16 16 22 7 7 9 16 16 16 25 25 39 13 13 22 13 13 23 1 1 17 17 17 21 8 8 9 19 19 26 2 2 25 25 25 30 3 3 29 26 26 28 27 27 28 3 3 3 3 3 3 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 6 28 6 28 28 13 18 18 24 24 44 45 45 49 50 50 8 14 15 14 15 15 20 21 21 31 32 33 32 33 33 34 35 36 35 36 36 19 37 38 37 38 38 22 23 23 9 10 10 25 39 40 39 40 40 22 41 41 23 42 42 17 20 20 21 43 43 9 11 11 26 27 27 25 29 29 30 46 46 29 30 30 28 47 47 28 48 48 106.0664 105.8048 97.6041 122.7498 110.7182 110.6006 123.0213 115.6537 121.3216 116.6783 114.9985 116.623 122.1752 120.7029 119.2626 118.9389 121.7722 110.0644 108.7105 109.7715 109.2394 107.492 111.5534 121.0946 120.2957 118.6092 108.8189 110.3588 112.0044 108.1518 108.4202 108.991 110.3522 107.1754 112.9927 107.8858 109.4095 108.868 111.9079 110.6941 109.3272 108.4763 108.6378 107.683 123.5857 120.5295 115.8681 123.724 118.2217 118.0541 111.863 108.3743 108.5066 110.7311 109.4354 107.818 119.512 120.2454 120.2384 120.2899 119.0901 120.6193 119.5396 117.0602 123.395 122.3068 118.3271 119.3628 126.943 120.0444 113.003 123.042 119.8643 117.0696 119.979 117.1886 122.8311 122.3492 118.4851 119.1639 117.6064 118.2021 124.1913 116.6141 121.7454 121.6379 116.9424 121.8463 121.2103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 13 13 13 18 18 18 12 12 18 18 12 12 13 13 24 24 24 12 12 24 24 18 18 44 44 45 45 49 49 50 50 7 7 7 8 8 8 15 15 15 7 7 7 8 8 8 14 14 14 7 7 21 21 7 7 20 20 19 19 37 37 38 38 17 17 17 37 37 37 38 38 38 16 16 23 23 16 16 22 22 16 16 39 39 40 40 13 13 41 41 13 13 42 42 19 19 27 27 19 19 26 26 2 2 25 25 25 25 46 46 3 3 30 30 3 3 29 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 12 12 12 12 12 12 13 13 13 13 18 18 18 18 12 12 12 24 24 18 18 24 24 18 18 18 18 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 29 30 29 30 29 30 8 14 15 8 14 15 20 21 20 21 9 10 9 10 7 14 15 9 11 7 10 8 11 7 9 7 9 8 9 8 9 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 22 41 22 41 23 42 23 42 22 23 22 23 22 23 25 39 40 25 39 40 25 39 40 1 20 1 20 21 43 21 43 26 27 26 27 26 27 1 17 1 17 17 43 17 43 2 29 2 29 30 46 30 46 28 47 28 47 28 48 28 48 26 47 26 47 27 48 27 -91.9443 88.2418 18.4822 -161.3318 157.9514 -21.8625 143.5513 -96.8393 25.4306 -37.1106 82.4988 -155.2312 59.6218 -120.1034 -119.6798 60.595 17.0592 -163.1079 -163.5904 16.2425 32.7821 -86.5052 152.2998 -8.696 172.5126 8.8623 -170.9708 -14.4722 164.3912 -177.2205 2.6221 10.8354 -169.3221 -2.4187 178.6307 175.7475 -3.2032 -175.2242 -56.7005 64.9227 -55.1017 63.422 -174.9548 63.5928 -177.8835 -56.2603 56.2079 173.4346 -66.6418 -63.4966 53.7302 173.6538 176.7714 -66.0019 53.9218 -178.6383 2.1035 1.0914 -178.1668 179.8262 0.1169 0.0942 -179.6151 -81.9507 96.5019 39.1841 -142.3632 157.6463 -23.901 -172.8826 64.761 -52.0595 64.7084 -57.648 -174.4685 -52.0788 -174.4351 68.7444 -1.9251 178.9254 179.5562 0.4067 -177.7293 1.6002 0.8381 -179.8324 -82.9898 95.1701 38.01 -143.8301 156.728 -25.1121 179.4531 -1.3778 -1.2887 177.8804 -1.0947 179.5825 178.6101 -0.7128 -1.7828 178.6255 -179.9908 0.4175 -178.451 2.0475 -0.1832 -179.6847 179.8383 0.4222 -0.5593 -179.9754 0.1138 179.771 179.612 -0.7307 -179.3113 0.1055 0.4905 179.9072 179.5238 -0.1357 -0.2768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 452.20500319999974 AuxInfo=1/0/N:14,15,16,19,23,27,21,30,20,29,17,25,13,28,22,26,24,18,12,1,2,4,11,10,9,8,7,5,6,3/E:(1,2)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1,29.1/rA:50ClClSFO1O1NN2N2NNCC3CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;;s7s8;s7;s12;s12;;s16;s7s9s10;s16;s13;s13;s1s17s20;s17s21;s8s9s11;s19;s2s25;s25;s3;s26s28;s27s28;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s20;s21;s23;s10;s10;s27;s29;s30;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.032365 0.000000 8.923970 5.374084 0.000000 9.414623 5.868593 1.580299 0.000000 9.207521 5.378708 1.430157 2.368316 0.000000 9.783420 6.512429 1.431117 2.366854 2.517594 0.000000 5.124927 8.650598 12.350852 12.971892 12.985659 12.737082 0.000000 7.087941 10.712795 14.310986 14.772097 15.053628 14.656269 2.502447 0.000000 7.445649 10.952255 14.448225 15.152770 15.102359 14.714027 2.424548 2.446949 0.000000 6.330469 9.440228 12.807714 13.679480 13.360984 13.065311 2.431493 4.205903 2.348269 0.000000 9.154427 12.782859 16.238830 16.803160 16.985401 16.482929 4.167630 2.363063 2.376622 4.715019 0.000000 5.627679 9.284723 13.066673 13.524700 13.755605 13.493560 1.559459 1.464947 2.912153 3.853659 3.709957 0.000000 3.983554 7.274847 10.935870 11.584198 11.550602 11.350701 1.439507 3.788015 3.718994 2.853330 5.569233 2.588653 0.000000 5.342615 9.260564 13.519435 13.937670 14.091957 14.088671 2.480398 2.451171 3.748154 4.598774 4.419634 1.536844 3.294726 0.000000 5.455449 8.770359 12.243148 12.573672 13.031311 12.644459 2.512898 2.426061 4.159474 4.839990 4.733354 1.531484 2.875190 2.550411 0.000000 3.061686 3.443634 6.749973 7.530192 7.249912 7.318902 5.764803 7.971499 7.921527 6.317953 9.849506 6.662506 4.325337 7.053337 6.243221 0.000000 2.710123 4.672517 8.187101 8.908310 8.739879 8.688256 4.263857 6.498454 6.446190 4.967560 8.359793 5.201772 2.824413 5.654828 4.906050 1.500957 0.000000 6.232491 9.651840 13.189426 13.921330 13.807643 13.492628 1.411376 2.801442 1.338003 1.411200 3.590623 2.555403 2.484556 3.416770 3.692807 6.614077 5.146125 0.000000 3.444255 3.059912 6.038956 6.548137 6.693885 6.673449 6.479066 8.405676 8.751904 7.427617 10.453765 7.088861 5.086782 7.480963 6.359710 1.540095 2.506299 7.505645 0.000000 2.675840 6.307943 10.473451 11.058240 10.980529 11.053968 2.452903 4.582922 4.802828 3.931110 6.547173 3.175030 1.405175 3.283930 3.330756 3.831144 2.451676 3.606274 4.521259 0.000000 4.504722 7.108008 10.162271 10.896738 10.854118 10.434586 2.477869 4.644278 4.290303 3.011965 6.207268 3.666374 1.408692 4.628183 3.644955 3.810287 2.439110 3.075128 4.638483 2.436261 0.000000 1.725008 4.943954 9.141406 9.749309 9.606548 9.777743 3.723037 5.886128 6.050200 4.844259 7.867226 4.476684 2.409396 4.603924 4.333697 2.539553 1.402598 4.785071 3.265218 1.394150 2.779900 0.000000 3.999483 5.925136 8.794461 9.575340 9.468824 9.088005 3.747808 5.940529 5.661780 4.147486 7.595080 4.841404 2.424946 5.635804 4.587939 2.522510 1.405593 4.409502 3.437550 2.804151 1.393163 2.402581 0.000000 7.774918 11.385276 14.911988 15.485403 15.630844 15.198511 2.770904 1.323583 1.429714 3.642084 1.399941 2.426543 4.176321 3.304329 3.573326 8.470335 6.976502 2.356406 9.089448 5.153310 4.886641 6.467727 6.265659 0.000000 4.673230 2.710686 4.539441 5.103683 5.230360 5.215621 7.914894 9.859124 10.131232 8.684243 11.869213 8.566689 6.507872 8.980190 7.800964 2.506274 3.815463 8.874767 1.499561 5.982158 5.919372 4.684058 4.615516 10.514712 0.000000 4.940623 1.717702 3.997137 4.579087 4.352562 4.988349 8.865230 10.888371 11.118976 9.582319 12.924194 9.533339 7.444648 9.773825 8.853162 3.264988 4.683996 9.828304 2.539244 6.735456 6.982872 5.362753 5.674383 11.545571 1.408063 0.000000 5.924031 4.000594 4.005389 4.584102 5.007252 4.343831 8.528734 10.370556 10.622925 9.198602 12.298731 9.182896 7.161423 9.784038 8.314192 3.435257 4.613078 9.415066 2.519901 6.867077 6.359158 5.670577 5.063636 10.992953 1.405007 2.411553 0.000000 7.268830 3.978220 1.721716 2.563381 2.603714 2.599319 10.659278 12.616462 12.794491 11.207742 14.571122 11.357114 9.244749 11.797765 10.549645 5.080943 6.502699 11.534228 4.317287 8.764165 8.519065 7.438833 7.159931 13.234520 2.817749 2.408715 2.423228 0.000000 6.309078 2.678221 2.705711 3.376609 2.967022 3.856074 10.196759 12.223513 12.411139 10.808616 14.234100 10.888476 8.769226 11.163685 10.174011 4.519306 5.981084 11.118700 3.828659 8.110298 8.215518 6.736523 6.868056 12.863321 2.450512 1.396583 2.804406 1.397909 0.000000 7.104347 4.497765 2.706410 3.374394 3.860464 2.959538 9.899738 11.758348 11.962608 10.463974 13.662214 10.577305 8.523986 11.168893 9.701771 4.636505 5.918936 10.749136 3.806287 8.215666 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13.713011 3.477263 2.190583 3.925901 2.185034 1.093882 3.467531 12.904248 12.829848 11.404334 10.875636 11.817694 10.154385 5.001401 5.555680 4.890533 5.585125 9.382117 10.074953 7.821875 12.553486 10.853561 5.021368 0.000000 8.208640 5.735084 2.940775 3.579175 4.435810 2.717395 10.740311 12.494922 12.716678 11.308807 14.121179 11.546899 9.398691 12.471134 10.727551 5.499561 6.790551 11.559853 4.735810 9.170304 8.440844 7.950821 7.120408 13.017732 3.477029 3.917493 2.193326 2.181004 3.464400 1.093810 13.182801 13.110566 11.984554 10.133415 11.520831 10.152156 5.882156 5.017566 5.540613 4.743758 10.063357 8.865076 6.484277 12.032078 10.623673 2.520815 4.361575 0.000000 9.773285 13.154476 16.779284 17.197730 17.639493 17.112423 4.710024 2.557311 3.271893 5.557992 1.015667 4.011067 6.045923 4.647744 4.864063 10.292744 8.819792 4.367619 10.769496 7.092902 6.588868 8.376714 7.971193 2.077632 12.232465 13.306578 12.693161 14.951738 14.647042 14.080105 4.550475 4.522760 5.735845 4.912678 4.723835 5.914135 10.940574 10.620244 10.704115 10.215316 7.055986 6.093900 8.539662 5.661015 6.447439 12.027714 15.481700 14.533717 0.000000 9.833047 13.256014 16.790633 17.392954 17.604082 17.051350 4.605583 3.253677 2.462834 4.637904 1.015302 4.457456 5.931378 5.061103 5.624154 10.175688 8.699771 3.761651 10.886353 7.081488 6.358731 8.346763 7.757617 2.073995 12.318752 13.384034 12.756844 14.988482 14.701002 14.119434 5.286753 4.622050 6.086478 5.635834 5.791451 6.579635 10.772199 10.383532 10.934938 10.407240 7.125297 5.765166 8.264194 4.456040 5.628712 12.096843 15.531705 14.558300 1.774364 0.000000 0.3689707 0.0366510 0.0352334 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= 317 318 322 323 323 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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= 27028 NPrTT= 135108 LenC2= 18726 LenP2D= 55730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 4.94D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 323 324 325 325 325 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2575.24687231295 -2574.75546030992 0.491412003026 -2575.56315948516 -0.807699175242 -2571.87994934270 3.683210142463 -2575.89281156190 -4.012862219199 -2576.08320664836 -0.190395086460 -2576.14921553863 -0.066008890275 -2576.15819385314 -0.008978314510 -2576.16026855116 -0.002074698019 -2576.16051133110 -0.000242779938 -2576.16054001873 -0.000028687631 -2576.16073959743 -0.000199578697 -2576.16075260840 -0.000013010970 -2576.16074235101 0.000010257391 -2576.16075801394 -0.000015662930 -2576.16075840772 -0.000000393785 -2576.16075842029 -0.000000012562 -2576.16075842101 -0.000000000728 -2576.16075842110 -0.000000000082 -2576.16075842100 0.000000000095 -2576.16075842 20 2.569047120332e+03 -1.265202648084e+04 4.214115503467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420506 IEndB= 420506 NGot= 402653184 MDV= 402382179 LenX= 402382179 LenY= 402249242 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. 2.07753758e+00 -3.18025811e-01 -3.75895195e-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 17 17 16 9 8 8 7 7 7 7 7 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 -0.021282722 0.042570834 0.009898375 0.012962825 0.045263224 -0.004730407 0.098273680 0.019174141 0.007238817 -0.044999963 0.017856119 0.136316546 -0.090248411 0.143080400 -0.108834531 -0.024379552 -0.193479924 -0.042786087 0.000628001 -0.013117200 -0.013202728 0.007533837 -0.001589268 0.003131052 0.005130175 -0.000977290 0.002851388 0.007416402 0.009425514 0.011247871 -0.013821774 -0.003090193 -0.001541352 0.005213527 -0.003264108 -0.010597823 0.016886333 0.001047444 -0.002071066 0.006977757 0.006511264 0.007494680 -0.001211390 -0.001832099 0.009288945 -0.003388646 0.003462332 -0.014435347 -0.006522313 -0.001493407 -0.006666853 0.001861667 -0.001958183 0.004953745 0.002912169 0.001988311 0.015470904 0.003412471 0.003407534 0.001244099 0.006176515 -0.008960065 -0.000043557 0.015270036 -0.024983465 -0.004651616 -0.002078208 -0.004200040 -0.001819813 -0.009609054 0.006298022 -0.005902978 0.005910688 0.000288572 0.007008971 -0.012613137 -0.031190498 0.002155269 -0.000445701 -0.001943453 -0.000678135 0.058206473 0.011885798 0.007203216 -0.010787630 0.009786124 -0.002860845 -0.006470251 -0.019284296 0.002308824 0.000590603 -0.000594588 0.003876430 0.002749312 -0.001590497 -0.005129604 -0.001862427 0.001500690 0.002927530 0.000222014 -0.004097099 -0.003765742 0.003306752 0.002448549 -0.000882218 -0.005305374 0.003697089 -0.000563700 0.000790970 -0.002851069 0.003992244 0.002649732 -0.000893764 0.004072259 -0.001047910 -0.002624255 -0.004848172 -0.003129039 -0.000830262 -0.004790328 -0.004415104 -0.002307549 -0.004095212 0.001793146 0.000004452 -0.000054251 -0.002608489 -0.001667490 -0.001208180 0.005737260 -0.005171175 0.003048365 -0.011409350 0.002769418 0.000392988 0.001870681 -0.001127428 0.001031744 0.000902389 -0.001990592 0.000439920 -0.000911076 0.001593787 -0.000480234 0.001431287 0.003965993 0.009280153 0.001730817 -0.000916351 -0.010233558 0.193479924 0.028931729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2576.27728773236 -2576.27729772412 -0.000009991760 -2576.27731033903 -0.000012614911 -2576.27731150643 -0.000001167396 -2576.27727659167 0.000034914756 -2576.27731996753 -0.000043375855 -2576.27732247624 -0.000002508711 -2576.27732253014 -0.000000053898 -2576.27732253744 -0.000000007304 -2576.27732253751 -0.000000000068 -2576.27732253765 -0.000000000134 -2576.27732253759 0.000000000059 -2576.27732254 12 2.566631275331e+03 -1.250751256653e+04 4.143926336492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420506 IEndB= 420506 NGot= 402653184 MDV= 402382179 LenX= 402382179 LenY= 402249242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.736282 -100.720597 -88.348449 -24.264473 -18.818257 -18.818130 -14.040785 -14.027421 -13.997986 -13.975823 -13.955195 -10.018898 -10.010733 -10.001603 -9.987732 -9.983510 -9.979654 -9.976017 -9.975561 -9.973732 -9.969156 -9.962174 -9.950855 -9.938849 -9.938460 -9.937670 -9.934544 -9.933487 -9.884872 -9.882634 -9.215223 -9.199592 -7.939104 -7.041144 -7.027298 -7.026662 -7.025200 -7.011774 -7.011310 -5.958975 -5.957494 -5.956236 -1.067350 -1.003942 -0.936979 -0.935429 -0.869904 -0.860341 -0.848784 -0.828092 -0.809307 -0.795755 -0.782430 -0.776389 -0.768609 -0.736233 -0.720834 -0.701281 -0.694663 -0.684591 -0.659369 -0.624761 -0.614334 -0.604631 -0.590784 -0.580477 -0.567424 -0.561792 -0.554720 -0.519189 -0.517481 -0.499767 -0.494369 -0.489143 -0.479377 -0.472217 -0.466381 -0.460162 -0.450301 -0.441333 -0.439122 -0.438403 -0.432723 -0.419995 -0.413398 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-0.00138 0.00110 -0.00557 -0.01143 -0.01802 -0.02183 0.05294 -0.00096 -0.01926 -0.00058 -0.02266 -0.01983 0.00059 -0.00323 -0.01795 -0.00700 -0.01016 -0.00551 0.00523 0.00956 -0.00106 -0.00140 -0.01918 -0.00428 0.00431 0.01702 -0.00917 -0.00010 -0.00015 -0.00001 -0.00027 0.00014 -0.00109 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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 0.74384 1.22401 0.97483 1.00983 1.08917 0.93028 1.79867 1.78699 1.80176 0.22749 0.22858 0.22779 0.87253 0.72212 0.90614 0.87528 0.66728 0.96344 0.74385 1.22399 0.97501 1.00957 1.09409 0.92878 1.80120 1.78369 1.80229 0.22706 0.22869 0.22759 0.90737 0.68214 0.91467 0.90556 0.58883 0.96215 0.74109 1.22730 0.97826 1.00466 1.17619 0.52298 1.79796 1.79657 1.79516 0.20878 0.20742 0.20975 0.71514 0.71370 0.66461 0.45968 0.21997 0.46468 1.13116 0.86131 1.02669 0.95740 1.37540 1.39119 1.07987 0.54347 0.54355 0.43094 1.13291 0.85879 0.99032 1.01148 1.18250 0.94507 1.12199 0.45533 0.33984 0.43483 1.13291 0.85880 0.99000 1.01171 1.24190 0.88100 1.12676 0.48701 0.30695 0.43705 1.15913 0.83104 0.80785 0.75691 0.92956 1.19335 0.96571 0.07774 0.42931 0.16149 1.15969 0.83043 0.87086 0.74909 0.91786 0.96260 1.06267 0.08543 0.20733 0.24146 1.15963 0.83049 0.87148 0.72841 0.97312 0.98332 1.01193 0.12117 0.32645 0.15908 1.15905 0.83134 0.81958 0.73374 1.03299 1.17176 0.95416 0.24422 0.47951 0.19926 1.15906 0.83136 0.82052 0.72590 1.01614 1.14254 0.99598 0.28465 0.45596 0.18039 1.17459 0.81389 0.74898 0.48751 0.83410 0.87271 0.76671 0.02759 0.02424 0.05931 1.17437 0.81402 0.75702 0.38977 0.82415 0.92541 0.82209 -0.11406 -0.17200 0.21305 1.17427 0.81423 0.72816 0.68269 0.91589 0.85527 0.93365 0.20587 0.12684 0.23843 1.17423 0.81420 0.72678 0.70028 0.90455 0.92677 0.88716 0.17567 0.23004 0.18527 1.17426 0.81412 0.72124 0.70371 0.85315 0.95199 0.86665 0.07583 0.29741 0.12842 1.17438 0.81391 0.75347 0.38725 0.90698 0.89024 0.78905 -0.14254 -0.34943 0.15288 1.17443 0.81434 0.78281 0.17343 0.88704 0.80253 0.83957 0.07182 0.17131 0.07157 1.17426 0.81411 0.72143 0.70574 0.84171 0.95441 0.87940 0.05919 0.30050 0.12881 1.17434 0.81391 0.75000 0.53660 0.90493 0.92986 0.79338 0.02619 0.17729 0.23765 1.17438 0.81400 0.75176 0.54494 0.91971 0.91719 0.77979 0.08412 0.15993 0.23266 1.17449 0.81375 0.73873 0.76902 0.90797 0.78685 0.83686 0.09730 -0.02593 0.24609 1.17439 0.81401 0.75100 0.56619 0.92209 0.91264 0.77731 0.10095 0.13602 0.25178 1.17443 0.81436 0.78147 0.24246 0.84295 0.81113 0.87756 0.05971 0.14273 0.27102 1.17444 0.81388 0.76107 0.37733 0.91932 0.90021 0.74707 -0.17606 -0.35094 0.18266 1.17447 0.81380 0.74009 0.75475 0.92203 0.78424 0.83138 0.07068 -0.02358 0.25566 1.17440 0.81401 0.75452 0.56207 0.91750 0.92776 0.76406 0.11165 0.11884 0.23770 1.17444 0.81389 0.75129 0.62170 0.76435 0.95070 0.86451 -0.05667 -0.03561 0.26306 1.17435 0.81398 0.75252 0.54990 0.91993 0.93750 0.76736 0.02890 0.08248 0.18872 1.17437 0.81404 0.75477 0.54726 0.91185 0.95038 0.75561 -0.00736 0.13280 0.19738 0.50747 0.25497 0.50998 0.25252 0.51336 0.28889 0.50955 0.25626 0.50804 0.24552 0.51344 0.26666 0.50855 0.22805 0.51411 0.25429 0.50716 0.22356 0.51305 0.24960 0.51045 0.21535 0.51208 0.22261 0.51473 0.24470 0.48656 0.17550 0.48948 0.17193 0.51257 0.22826 0.50127 0.18941 0.50563 0.20468 0.49086 0.19004 0.49021 0.18690 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 Cl Cl S F O O N N N N N 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 -0.050032 -0.006527 1.096078 -0.340972 -0.473048 -0.474098 -0.312086 -0.087409 -0.165072 -0.625604 -0.612493 0.190369 0.366182 -0.675299 -0.724957 -0.586794 0.623801 0.211137 -0.579561 -0.344160 -0.378470 -0.345127 -0.406377 -0.017813 0.651035 -0.323513 -0.382503 -0.111662 -0.215639 -0.231107 0.237554 0.237492 0.197746 0.234198 0.246440 0.219909 0.263397 0.231604 0.269280 0.237350 0.274208 0.265309 0.240566 0.337936 0.338582 0.259162 0.309313 0.289684 0.319101 0.322891 0.00000 2.43487636e+00 -6.19520125e-01 -9.12916351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1888 -1.5747 -2.3204 6.7945 -281.1114 -194.8126 -195.9036 -9.7997 -7.5631 2.2576 -57.1689 29.1299 28.0389 -9.7997 -7.5631 2.2576 1151.6313 -37.0199 -80.0676 125.0492 25.8480 -48.2626 139.7856 -3.5623 -6.9066 11.5585 -39774.5826 -2430.6064 -1180.6447 -2177.6354 -161.2761 -480.0435 -130.1440 -307.3325 -93.2566 -5930.6013 -5874.7186 -637.2550 -17.5860 -98.8568 -172.7161 0 -2576.2773225 4.43E-9 1.408E-5 -42.5036415,21.6573707,20.8462707,-7.285838,-5.6229708,1.6784798 C01 [X(C19H20Cl2F1N5O2S1)] 2.4348764 -0.6195201 -0.9129164 @ -0.000000997 0.000000191 -0.000002261 -0.000002005 -0.000009551 -0.000003392 0.000000795 -0.000000217 -0.000090402 -0.000020768 -0.000003440 0.000081867 0.000005510 -0.000000292 -0.000001587 -0.000000536 0.000011099 -0.000000069 -0.000021852 -0.000012147 0.000007185 -0.000004032 0.000008799 -0.000044843 -0.000009392 0.000003470 -0.000020256 0.000002007 -0.000010383 0.000012162 -0.000010755 0.000008956 -0.000007375 0.000016254 -0.000016664 0.000011251 0.000003077 0.000007621 -0.000002091 0.000007108 0.000000842 0.000008224 0.000007326 0.000003241 -0.000007798 0.000000606 0.000001425 0.000012308 0.000000841 0.000007954 -0.000003252 0.000027012 -0.000012839 0.000003290 0.000000347 0.000007214 -0.000014095 0.000013214 -0.000010091 -0.000003017 0.000004675 -0.000009415 0.000000397 -0.000014724 0.000012006 0.000003007 -0.000000945 -0.000007051 -0.000004245 -0.000011956 0.000006523 0.000062169 -0.000009187 -0.000007995 0.000004199 0.000016491 0.000036290 -0.000000265 0.000009246 -0.000000098 0.000001675 0.000005822 0.000003616 -0.000002975 -0.000007245 -0.000004550 -0.000006759 -0.000010253 -0.000002794 0.000006396 0.000000430 0.000000183 0.000002111 0.000004526 -0.000002366 -0.000004092 -0.000001667 0.000004731 0.000002574 0.000000352 -0.000005099 -0.000000767 -0.000002285 0.000002953 0.000005213 -0.000003723 0.000002886 0.000002416 0.000001748 -0.000000806 -0.000002860 0.000000592 -0.000001150 -0.000001422 -0.000000770 -0.000001613 0.000001960 0.000000009 -0.000000174 -0.000000250 -0.000003692 0.000000606 -0.000000227 -0.000000348 -0.000000156 0.000002145 -0.000000891 -0.000002536 0.000001601 0.000005029 -0.000004771 -0.000007407 -0.000008545 0.000007751 -0.000006930 -0.000001262 0.000000559 0.000000160 0.000002426 0.000002629 -0.000002788 0.000002131 0.000001406 0.000000324 0.000005442 -0.000007807 0.000012841 0.000004814 -0.000008948 -0.000004046 452.20500319999974 AuxInfo=1/0/N:14,15,16,19,23,27,21,30,20,29,17,25,13,28,22,26,24,18,12,1,2,4,11,10,9,8,7,5,6,3/E:(1,2)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1,29.1/rA:50ClClSFO1O1NN2N2NNCC3CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;;s7s8;s7;s12;s12;;s16;s7s9s10;s16;s13;s13;s1s17s20;s17s21;s8s9s11;s19;s2s25;s25;s3;s26s28;s27s28;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s20;s21;s23;s10;s10;s27;s29;s30;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000279527 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H20Cl2FN5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 452.20500319999974 0 1 AuxInfo=1/0/N:14,15,16,19,23,27,21,30,20,29,17,25,13,28,22,26,24,18,12,1,2,4,11,10,9,8,7,5,6,3/E:(1,2)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1,29.1/rA:50ClClSFO1O1NN2N2NNCC3CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;;s7s8;s7;s12;s12;;s16;s7s9s10;s16;s13;s13;s1s17s20;s17s21;s8s9s11;s19;s2s25;s25;s3;s26s28;s27s28;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s20;s21;s23;s10;s10;s27;s29;s30;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14563.inp" -scrdir="/scratch/" chk=000279527-Freq.chk nprocshared=4 mem=3GB #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 000279527 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 35 35 32 19 16 16 14 14 14 14 14 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 34.9688527 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000299 0.000068 0.082642 0.024212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.367815e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3220.6777326640 364 836 364 122 122 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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 0 0 0 452.20500319999974 AuxInfo=1/0/N:14,15,16,19,23,27,21,30,20,29,17,25,13,28,22,26,24,18,12,1,2,4,11,10,9,8,7,5,6,3/E:(1,2)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1,29.1/rA:50ClClSFO1O1NN2N2NNCC3CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;;s7s8;s7;s12;s12;;s16;s7s9s10;s16;s13;s13;s1s17s20;s17s21;s8s9s11;s19;s2s25;s25;s3;s26s28;s27s28;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s20;s21;s23;s10;s10;s27;s29;s30;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.902326 0.000000 9.018382 5.554885 0.000000 9.615608 6.089244 1.856313 0.000000 9.243109 5.551170 1.606218 2.770591 0.000000 9.996237 6.832810 1.606309 2.765933 2.819870 0.000000 5.249829 8.681102 12.632304 13.241271 13.304704 13.119044 0.000000 7.258056 10.662168 14.553223 14.959592 15.332731 15.019553 2.480067 0.000000 7.515940 10.993544 14.747690 15.441231 15.448535 15.103031 2.411059 2.453467 0.000000 6.237903 9.518228 13.160217 14.057745 13.751354 13.501389 2.384950 4.175413 2.329153 0.000000 9.270003 12.694728 16.330346 16.847807 17.151171 16.649956 4.084196 2.347141 2.333219 4.631203 0.000000 5.808153 9.293379 13.429444 13.857190 14.123804 13.994189 1.552430 1.473477 2.850856 3.756793 3.671047 0.000000 4.106666 7.333124 11.220347 11.869681 11.876390 11.728696 1.432659 3.753844 3.696143 2.817246 5.442781 2.624234 0.000000 5.790287 9.529012 14.110441 14.545827 14.660631 14.803979 2.524290 2.468683 3.477316 4.296327 4.327799 1.553830 3.471018 0.000000 5.488523 8.623681 12.628973 12.883963 13.392243 13.231120 2.529657 2.430413 4.239734 4.908220 4.748964 1.540022 2.923143 2.558169 0.000000 3.176519 3.656160 6.905568 7.751338 7.491085 7.515809 5.834329 7.994180 7.967588 6.385932 9.735323 6.798717 4.402021 7.439997 6.364242 0.000000 2.814795 4.779105 8.389354 9.151349 9.001940 8.957112 4.317549 6.514915 6.475522 5.001238 8.248663 5.321748 2.884981 5.999831 5.020755 1.517614 0.000000 6.274527 9.704795 13.498911 14.231743 14.158676 13.892179 1.398376 2.795593 1.335620 1.380742 3.521794 2.499034 2.467969 3.213461 3.765975 6.675886 5.187195 0.000000 3.644559 3.170313 6.190828 6.711912 6.923632 6.911954 6.557492 8.430524 8.814000 7.522461 10.338744 7.252494 5.176749 7.942998 6.493107 1.568735 2.557471 7.585191 0.000000 2.771382 6.292279 10.679071 11.301631 11.192578 11.361298 2.484014 4.644615 4.789931 3.778568 6.539770 3.262578 1.420021 3.599639 3.316727 3.887966 2.484013 3.565588 4.623154 0.000000 4.625835 7.229392 10.474918 11.191104 11.247973 10.821588 2.475535 4.554752 4.293201 3.161441 5.971692 3.711938 1.421593 4.800060 3.790009 3.861059 2.478656 3.125608 4.681783 2.443484 0.000000 1.833108 4.952321 9.316445 9.982832 9.793825 10.043404 3.760048 5.934844 6.048115 4.743344 7.828049 4.579802 2.441075 4.959883 4.355761 2.585348 1.415623 4.768449 3.370100 1.405650 2.793366 0.000000 4.111511 6.087912 9.090395 9.868589 9.858301 9.442820 3.763298 5.878389 5.671681 4.270649 7.375196 4.917929 2.453862 5.884690 4.740427 2.553015 1.422034 4.456240 3.464791 2.811751 1.407747 2.404741 0.000000 7.889172 11.346052 15.123525 15.659240 15.893288 15.508139 2.719207 1.326699 1.415131 3.590069 1.382746 2.384671 4.104902 3.163521 3.613475 8.450277 6.948814 2.320334 9.076650 5.161751 4.767017 6.464618 6.166942 0.000000 4.770584 2.811409 4.675810 5.260664 5.450243 5.453625 8.036669 9.926664 10.251085 8.851136 11.796893 8.765513 6.640369 9.448663 7.985935 2.555269 3.896058 9.011220 1.515757 6.083269 6.043760 4.770798 4.732365 10.550807 0.000000 4.938483 1.818130 4.111238 4.741829 4.522927 5.225013 8.960840 10.919586 11.221121 9.729749 12.854602 9.667460 7.555595 10.175088 8.917767 3.372916 4.772043 9.944313 2.581269 6.792241 7.117617 5.414895 5.819079 11.562976 1.420412 0.000000 6.071035 4.114598 4.121740 4.719452 5.241224 4.543915 8.724393 10.528903 10.817046 9.445117 12.272652 9.494767 7.359158 10.343485 8.688237 3.442359 4.712483 9.626043 2.543018 7.031296 6.534797 5.799892 5.208732 11.102513 1.422178 2.424608 0.000000 7.260256 4.057611 1.868909 2.803012 2.862992 2.861049 10.787941 12.699274 12.936117 11.405397 14.507347 11.564143 9.379392 12.246468 10.768835 5.100356 6.564559 11.688770 4.322081 8.833554 8.673773 7.482179 7.302501 13.287325 2.806936 2.391428 2.397775 0.000000 6.281651 2.761554 2.809014 3.567798 3.129010 4.096712 10.321599 12.288172 12.548845 10.996621 14.191171 11.055830 8.907436 11.581325 10.292433 4.621384 6.082213 11.268968 3.883223 8.177858 8.389870 6.792535 7.048176 12.913477 2.483427 1.407720 2.832068 1.402828 0.000000 7.225252 4.641606 2.818032 3.534337 4.113342 3.151507 10.112315 11.935223 12.180413 10.738763 13.654620 10.902437 8.737299 11.733706 10.090889 4.671009 6.033115 10.982301 3.855866 8.381705 7.889180 7.109479 6.540210 12.493794 2.480954 2.823812 1.409653 1.403388 2.479937 0.000000 6.538595 10.200678 14.823932 15.150114 15.391590 15.550964 3.480299 2.664882 4.164725 5.313633 4.459613 2.176881 4.440129 1.103654 2.817895 8.298842 6.893422 4.144931 8.658680 4.533080 5.721374 5.836984 6.797810 3.526065 10.161005 10.877890 11.056543 12.959205 12.284578 12.447840 0.000000 6.317157 10.146844 14.738388 15.279715 15.247409 15.398815 2.738072 2.755467 3.013539 3.895003 4.053682 2.197399 3.839990 1.104538 3.515347 7.939636 6.474402 2.933501 8.613199 4.072569 5.139018 5.460999 6.288942 2.978192 10.106612 10.816129 10.996977 12.884417 12.213756 12.378315 1.788183 0.000000 4.867979 8.652729 13.443106 13.880147 13.908435 14.223266 2.831311 3.441888 4.270982 4.566641 5.386326 2.218928 3.345882 1.105475 2.809156 6.851829 5.491625 3.711965 7.341374 3.032898 4.752022 4.295517 5.631831 4.156495 8.819495 9.431581 9.818469 11.590980 10.836378 11.183058 1.791972 1.799106 0.000000 5.820885 8.638386 12.219765 12.466576 13.091717 12.712371 2.742260 2.710743 4.376195 4.972084 4.804869 2.184106 2.950283 3.516477 1.103153 6.124956 4.833523 3.894759 6.189446 3.623903 3.398692 4.479669 4.325754 3.761734 7.644003 8.704555 8.185889 10.378729 10.038889 9.583420 3.830934 4.355964 3.814637 0.000000 6.298226 9.374008 13.410268 13.549192 14.186167 14.043361 3.466064 2.580923 4.797564 5.810061 4.828644 2.142033 4.011908 2.809758 1.101978 7.342918 6.052039 4.570118 7.339579 4.320027 4.874710 5.339954 5.810925 3.898755 8.805895 9.710827 9.504429 11.561649 11.075632 10.892637 2.620174 3.810448 3.182271 1.782696 0.000000 4.521287 7.646742 11.876038 12.115468 12.565596 12.576588 2.866656 3.415477 4.942198 5.190491 5.741456 2.216672 2.804213 2.801850 1.102511 5.679069 4.419428 4.235853 5.738911 2.721519 3.752478 3.603168 4.442134 4.523885 7.227751 8.058387 8.051206 10.014353 9.445412 9.440380 3.149964 3.818227 2.600724 1.800230 1.793233 0.000000 2.807584 3.043762 6.826431 7.770863 7.176684 7.579267 6.336431 8.588479 8.463851 6.752860 10.347847 7.308282 4.922694 7.749369 6.966169 1.104696 2.169882 7.139897 2.186250 4.168573 4.594725 2.794883 3.389975 9.025002 2.825595 3.163487 3.916268 5.094890 4.378896 4.959644 8.625511 8.192338 7.046908 6.871390 7.933207 6.193595 0.000000 4.216343 4.314856 6.627005 7.636326 7.301582 7.023978 6.279060 8.460357 8.232322 6.536848 10.023265 7.374706 4.874372 8.135776 7.017236 1.105514 2.153103 6.962768 2.188966 4.618958 4.051828 3.444617 2.653808 8.796866 2.729028 3.655303 3.194411 4.911178 4.688834 4.327227 9.035409 8.566488 7.639987 6.654541 8.029434 6.452042 1.784496 0.000000 3.020780 2.789273 6.687631 7.036942 7.285300 7.590664 6.489570 8.268815 8.845064 7.683784 10.319586 7.008257 5.165013 7.539980 6.170018 2.184651 2.826347 7.629514 1.104344 4.380973 4.964888 3.159682 3.935010 9.024083 2.168449 2.781224 3.388496 4.845752 4.158879 4.596192 8.181765 8.273829 6.845466 6.019725 6.936219 5.291372 2.481932 3.087832 0.000000 4.296506 4.205900 6.632814 7.017276 7.559119 7.186912 6.288619 7.970248 8.487700 7.390557 9.840415 6.914275 4.981612 7.782280 6.049295 2.186790 2.728525 7.334323 1.104892 4.684098 4.341994 3.643284 3.221831 8.642579 2.152401 3.441961 2.644960 4.795923 4.616518 4.042842 8.451396 8.499861 7.308026 5.588730 6.864937 5.415893 3.087350 2.562170 1.785245 0.000000 2.873615 6.683017 11.415102 11.986182 11.838403 12.192336 2.725236 4.587885 4.873225 4.120841 6.542110 3.135531 2.184678 2.990953 3.323299 4.756518 3.463727 3.777670 5.408364 1.092482 3.439569 2.171652 3.903794 5.167700 6.846671 7.418081 7.894753 9.578315 8.811596 9.225540 3.879365 3.468801 2.192778 3.935639 4.166575 2.659389 4.874738 5.570946 4.988404 5.544356 0.000000 5.720150 8.207606 11.086898 11.807670 11.947516 11.299871 2.691107 4.390951 3.949783 3.068679 5.464237 3.895473 2.175260 5.163148 4.090786 4.731410 3.467267 2.995331 5.501679 3.433610 1.094488 3.887775 2.179260 4.415060 6.792028 7.952467 7.103295 9.326763 9.171285 8.427501 6.034451 5.415728 5.332267 3.518906 5.104034 4.323176 5.531568 4.740329 5.881803 5.022961 4.344184 0.000000 4.981953 6.359226 8.647652 9.485761 9.520055 8.831106 4.640897 6.623731 6.323583 4.899873 7.946496 5.808210 3.443225 6.881001 5.589060 2.734970 2.169081 5.184581 3.562394 3.908416 2.167602 3.401122 1.096687 6.834159 4.588126 5.782778 4.773504 6.933282 6.880884 6.035382 7.777531 7.263345 6.691572 5.018096 6.629863 5.370611 3.676067 2.403581 4.287810 3.195310 5.000403 2.503018 0.000000 7.178551 10.408263 13.909487 14.870882 14.495848 14.183899 3.289655 4.712539 2.479800 1.017082 4.670999 4.535847 3.823479 5.013721 5.775870 7.230041 5.901891 2.049271 8.421674 4.784770 4.038293 5.713114 5.106697 3.872350 9.705921 10.587264 10.242652 12.190467 11.820071 11.504077 5.974385 4.452546 5.378558 5.814142 6.616677 6.140036 7.577979 7.287639 8.634936 8.284683 5.087425 3.775243 5.615070 0.000000 5.461587 8.655142 12.345658 13.296044 12.873358 12.727013 2.617081 4.803553 3.259624 1.016332 5.557469 4.102864 2.534053 4.559072 5.076406 5.579195 4.258788 2.105686 6.811379 3.246819 2.828410 4.022110 3.689843 4.421816 8.095412 8.903120 8.745189 10.606543 10.153593 10.010886 5.639908 4.264446 4.586670 5.156657 6.062574 5.147640 5.858877 5.739327 6.984587 6.793693 3.679668 3.020657 4.364359 1.767192 0.000000 6.332879 4.980193 4.983977 5.501627 6.216672 5.147439 8.282474 9.977319 10.276967 9.013105 11.627965 9.053285 6.976940 10.034854 8.241016 3.531057 4.557718 9.146018 2.722517 6.851892 6.022930 5.750581 4.764689 10.520327 2.169973 3.417019 1.095489 3.395131 3.927523 2.166168 10.739957 10.687757 9.616616 7.626430 9.056053 7.719655 4.260587 3.156404 3.672966 2.393577 7.787343 6.459563 4.194445 9.785480 8.395388 0.000000 6.699935 2.896667 2.933619 3.644309 2.682041 4.414561 11.078885 13.076656 13.325774 11.730748 15.016683 11.794446 9.669623 12.211683 11.053184 5.420621 6.861858 12.029321 4.770585 8.834684 9.245667 7.441794 7.922068 13.713011 3.477263 2.190583 3.925901 2.185034 1.093882 3.467530 12.904248 12.829849 11.404334 10.875636 11.817694 10.154385 5.001401 5.555680 4.890533 5.585125 9.382116 10.074954 7.821876 12.553486 10.853560 5.021368 0.000000 8.208640 5.735084 2.940774 3.579174 4.435809 2.717395 10.740311 12.494922 12.716678 11.308808 14.121179 11.546899 9.398691 12.471134 10.727552 5.499561 6.790551 11.559854 4.735810 9.170304 8.440845 7.950821 7.120408 13.017732 3.477030 3.917493 2.193325 2.181003 3.464400 1.093810 13.182801 13.110566 11.984554 10.133415 11.520831 10.152156 5.882157 5.017566 5.540613 4.743759 10.063357 8.865076 6.484277 12.032078 10.623673 2.520815 4.361575 0.000000 9.773285 13.154475 16.779284 17.197730 17.639493 17.112423 4.710024 2.557312 3.271893 5.557992 1.015668 4.011067 6.045923 4.647744 4.864063 10.292743 8.819791 4.367618 10.769495 7.092903 6.588869 8.376714 7.971193 2.077633 12.232465 13.306578 12.693161 14.951737 14.647042 14.080105 4.550475 4.522760 5.735846 4.912678 4.723835 5.914135 10.940574 10.620243 10.704115 10.215316 7.055986 6.093900 8.539662 5.661015 6.447440 12.027715 15.481700 14.533717 0.000000 9.833047 13.256013 16.790632 17.392954 17.604082 17.051350 4.605583 3.253678 2.462834 4.637904 1.015302 4.457456 5.931378 5.061103 5.624154 10.175688 8.699770 3.761651 10.886353 7.081488 6.358732 8.346763 7.757617 2.073995 12.318752 13.384033 12.756844 14.988482 14.701002 14.119434 5.286753 4.622050 6.086478 5.635834 5.791451 6.579635 10.772199 10.383532 10.934938 10.407240 7.125297 5.765166 8.264195 4.456040 5.628713 12.096843 15.531705 14.558301 1.774364 0.000000 C19H20Cl2FN5O2S 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 0 452.20500319999974 AuxInfo=1/0/N:14,15,16,19,23,27,21,30,20,29,17,25,13,28,22,26,24,18,12,1,2,4,11,10,9,8,7,5,6,3/E:(1,2)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1,29.1/rA:50ClClSFO1O1NN2N2NNCC3CCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;;s7s8;s7;s12;s12;;s16;s7s9s10;s16;s13;s13;s1s17s20;s17s21;s8s9s11;s19;s2s25;s25;s3;s26s28;s27s28;s14;s14;s14;s15;s15;s15;s16;s16;s19;s19;s20;s21;s23;s10;s10;s27;s29;s30;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3689707 0.0366510 0.0352334 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= 27028 NPrTT= 135108 LenC2= 18726 LenP2D= 55730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 4.94D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 321 321 321 321 321 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2575.33858214785 -2574.03710992411 1.301472223739 -2562.80050594480 11.236603979316 -2575.32780420901 -12.527298264215 -2570.25514108380 5.072663125216 -2576.08722530049 -5.832084216691 -2575.80617748090 0.281047819591 -2576.08980338145 -0.283625900556 -2576.26111297817 -0.171309596717 -2576.27272227054 -0.011609292373 -2576.27639817649 -0.003675905945 -2576.27690425238 -0.000506075887 -2576.27694628496 -0.000042032583 -2576.27697589563 -0.000029610675 -2576.27698631697 -0.000010421336 -2576.27699166651 -0.000005349545 -2576.27730382192 -0.000312155406 -2576.27730596656 -0.000002144641 -2576.27726538626 0.000040580298 -2576.27731437903 -0.000048992763 -2576.27731748945 -0.000003110420 -2576.27731759384 -0.000000104387 -2576.27731759762 -0.000000003785 -2576.27731759794 -0.000000000323 -2576.27731759805 -0.000000000109 -2576.27731759802 0.000000000035 -2576.27731760 26 2.566631299990e+03 -1.250751266231e+04 4.143926312061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421102 IEndB= 421102 NGot= 402653184 MDV= 402381583 LenX= 402381583 LenY= 402248646 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652316 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= 580000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.95D-14 1.00D-09 XBig12= 1.84D+03 2.16D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.95D-14 1.00D-09 XBig12= 3.98D+02 7.34D+00. 150 vectors produced by pass 2 Test12= 2.95D-14 1.00D-09 XBig12= 2.11D+00 3.53D-01. 150 vectors produced by pass 3 Test12= 2.95D-14 1.00D-09 XBig12= 2.52D-03 1.27D-02. 123 vectors produced by pass 4 Test12= 2.95D-14 1.00D-09 XBig12= 8.10D-07 7.01D-05. 21 vectors produced by pass 5 Test12= 2.95D-14 1.00D-09 XBig12= 1.28D-10 1.01D-06. 3 vectors produced by pass 6 Test12= 2.95D-14 1.00D-09 XBig12= 2.93D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 747 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 531.063 -16.957 276.334 22.861 1.476 196.137 821.453 -52.844 651.131 55.673 -4.575 392.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11494.500S 2018-03-22T17:49:34.000+01:00 -100.73628 -100.72059 -88.34845 -24.26448 -18.81826 -18.81814 -14.04081 -14.02742 -13.99798 -13.97582 -13.95518 -10.01891 -10.01073 -10.00160 -9.98773 -9.98351 -9.97967 -9.97602 -9.97555 -9.97373 -9.96916 -9.96217 -9.95085 -9.93885 -9.93845 -9.93767 -9.93455 -9.93348 -9.88487 -9.88264 -9.21522 -9.19959 -7.93911 -7.04114 -7.02730 -7.02666 -7.02520 -7.01177 -7.01131 -5.95897 -5.95750 -5.95624 -1.06736 -1.00395 -0.93698 -0.93543 -0.86990 -0.86034 -0.84879 -0.82809 -0.80931 -0.79575 -0.78243 -0.77639 -0.76861 -0.73623 -0.72084 -0.70128 -0.69466 -0.68459 -0.65937 -0.62476 -0.61434 -0.60463 -0.59078 -0.58048 -0.56742 -0.56179 -0.55472 -0.51919 -0.51748 -0.49977 -0.49437 -0.48914 -0.47938 -0.47222 -0.46638 -0.46016 -0.45030 -0.44133 -0.43912 -0.43840 -0.43272 -0.41999 -0.41340 -0.41142 -0.40522 -0.40266 -0.39840 -0.39338 -0.38983 -0.37711 -0.36912 -0.35984 -0.35616 -0.34863 -0.34575 -0.34030 -0.33770 -0.33424 -0.33200 -0.32757 -0.32375 -0.32328 -0.31613 -0.31535 -0.30978 -0.30779 -0.30305 -0.29360 -0.28945 -0.28504 -0.28248 -0.28080 -0.26498 -0.25903 -0.25123 -0.24355 -0.22101 -0.20377 -0.18330 -0.17400 -0.16078 -0.11600 -0.09311 -0.07656 -0.07003 -0.06781 -0.04840 -0.03558 -0.02560 -0.01575 -0.00399 0.04013 0.04979 0.05198 0.05902 0.07022 0.07294 0.07870 0.08190 0.08653 0.09190 0.09933 0.10958 0.11242 0.11282 0.11549 0.12038 0.12240 0.12260 0.12570 0.12974 0.13180 0.13950 0.14358 0.14909 0.15903 0.17020 0.17267 0.17391 0.18163 0.18619 0.19009 0.19291 0.20072 0.20808 0.21101 0.21527 0.21824 0.23174 0.23538 0.24192 0.24722 0.25065 0.25337 0.25888 0.26329 0.27106 0.27296 0.28837 0.29063 0.29212 0.29772 0.30178 0.30669 0.30852 0.31391 0.31695 0.32140 0.32317 0.32926 0.33815 0.34448 0.34613 0.34797 0.35370 0.35857 0.36166 0.36358 0.36714 0.37162 0.37851 0.38046 0.38561 0.38785 0.39234 0.39519 0.39912 0.40438 0.41007 0.41452 0.41722 0.42428 0.42793 0.42941 0.43968 0.45496 0.46266 0.46489 0.47019 0.47816 0.48924 0.49401 0.49634 0.50110 0.50487 0.50980 0.51972 0.52745 0.53371 0.54176 0.55096 0.56149 0.56786 0.57290 0.57841 0.58287 0.59253 0.60167 0.60582 0.60707 0.62401 0.63942 0.64916 0.65342 0.66172 0.67346 0.67646 0.68811 0.69112 0.69739 0.70705 0.70880 0.71601 0.72454 0.73295 0.73668 0.74802 0.75487 0.76467 0.77757 0.78027 0.79065 0.80101 0.81019 0.83405 0.84152 0.84201 0.86060 0.87388 0.87429 0.88681 0.90111 0.90246 0.91061 0.92219 0.92543 0.93192 0.94353 0.94797 0.95503 0.96001 0.96855 0.97666 0.97825 0.98440 1.00268 1.01246 1.04950 1.05705 1.06296 1.08065 1.08704 1.09793 1.10927 1.12791 1.13907 1.14154 1.15446 1.16218 1.17216 1.17336 1.20249 1.22581 1.25165 1.25863 1.29534 1.30178 1.31443 1.33463 1.34104 1.36087 1.37537 1.39592 1.40869 1.42809 1.46579 1.49379 1.52256 1.55829 1.72082 4.96728 5.01920 5.05518 5.85730 5.86167 5.87313 5.89051 5.90542 5.96233 7.24775 8.82108 8.83730 22.23980 22.32067 22.41576 22.46698 22.47722 22.51911 22.52786 22.54497 22.56911 22.59021 22.62190 22.63864 22.64492 22.65029 22.65706 22.66905 22.69464 22.73246 22.76793 31.45499 31.47762 31.56080 31.56814 31.58989 41.38696 41.39337 52.84473 191.47532 217.72843 217.74451 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 Cl Cl S F O O N N N N N 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 -0.050133 -0.006546 1.096156 -0.340969 -0.473084 -0.474099 -0.311972 -0.087276 -0.164998 -0.625387 -0.612533 0.190029 0.366030 -0.675022 -0.724974 -0.586762 0.623839 0.210765 -0.579451 -0.344112 -0.378489 -0.344933 -0.406358 -0.017883 0.651192 -0.323469 -0.382748 -0.111706 -0.215595 -0.231061 0.237538 0.237478 0.197755 0.234194 0.246445 0.219934 0.263359 0.231568 0.269224 0.237298 0.274247 0.265336 0.240522 0.337910 0.338584 0.259198 0.309312 0.289645 0.319104 0.322897 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 Cl Cl S F O O N N N N N C C C C C C C C C C C C C C C C C C C -0.050133 -0.006546 1.096156 -0.340969 -0.473084 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