Gaussian 09 GINC-KIMIK2067 CBGUSER 000267260 EM64L-G09RevD.01 2-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 447.1470999999997 0 1 AuxInfo=1/0/N:30,31,28,29,13,26,27,24,25,14,15,22,23,18,19,16,17,20,21,1,2,11,12,7,8,9,10,3,4,5,6/E:(1,2)(3,4)(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)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1,29.1,30.1,31.1/rA:51ClClO1O1O1O1NNNNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;;s13;s13;s3s7s14;s4s8s15;s11;s12;s5s9s11;s6s10s12;s1s18;s2s19;s18;s19;s22;s23;s24;s25;s26s28;s27s29;s13;s13;s14;s14;s15;s15;s7;s8;s9;s10;s11;s12;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29741.inp" -scrdir="/scratch/" chk=000267260.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 000267260 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 35 35 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 18 18 19 19 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 22 23 16 17 20 21 9 16 38 10 17 39 20 40 21 41 18 20 42 19 21 43 14 15 32 33 16 34 35 17 36 37 22 24 23 25 26 27 28 44 29 45 30 46 31 47 30 48 31 49 50 51 1.7248 1.7248 1.2164 1.2164 1.2235 1.2235 1.4049 1.4242 1.0417 1.4049 1.4242 1.0417 1.4576 1.0392 1.4576 1.0392 1.4302 1.4043 1.0268 1.4302 1.4043 1.0268 1.5345 1.5345 1.1117 1.1117 1.5077 1.1148 1.1125 1.5077 1.1148 1.1125 1.4133 1.4073 1.4133 1.4073 1.3955 1.3955 1.395 1.0969 1.395 1.0969 1.3966 1.0916 1.3966 1.0916 1.399 1.0913 1.399 1.0913 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 10 10 17 7 7 20 8 8 21 18 18 20 19 19 21 14 14 14 15 15 32 13 13 13 16 16 34 13 13 13 17 17 36 3 3 7 4 4 8 11 11 22 12 12 23 5 5 9 6 6 10 1 1 18 2 2 19 18 18 28 19 19 29 22 22 30 23 23 31 24 24 30 25 25 31 26 26 28 27 27 29 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 16 38 38 17 39 39 20 40 40 21 41 41 20 42 42 21 43 43 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 7 14 14 8 15 15 22 24 24 23 25 25 9 11 11 10 12 12 18 26 26 19 27 27 28 44 44 29 45 45 30 46 46 31 47 47 30 48 48 31 49 49 28 50 50 29 51 51 119.7958 112.8258 121.8497 119.7949 112.826 121.8538 114.2497 110.2465 115.4907 114.2485 110.2457 115.4908 124.7375 116.5806 118.4633 124.7375 116.5807 118.4647 113.2217 108.9547 109.543 109.5431 108.9547 106.3971 109.6905 110.7251 109.7949 112.6542 108.8383 105.0094 109.6905 110.7254 109.7945 112.6552 108.8386 105.0081 119.276 125.9222 114.7488 119.2747 125.9206 114.7519 119.0351 122.5618 118.4004 119.0346 122.5621 118.4008 121.3859 124.7588 113.658 121.3856 124.7579 113.6591 120.758 117.9573 121.2847 120.7581 117.9575 121.2844 120.119 120.1713 119.7097 120.1188 120.1712 119.7099 119.5816 119.9135 120.5049 119.5816 119.9136 120.5048 120.8619 119.2932 119.8449 120.8619 119.2932 119.8449 119.7524 119.9841 120.2635 119.7524 119.9841 120.2635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 38 38 9 9 38 38 17 17 39 39 10 10 39 39 7 7 40 40 8 8 41 41 20 20 42 42 18 18 42 42 21 21 43 43 19 19 43 43 15 15 15 32 32 32 33 33 33 14 14 14 32 32 32 33 33 33 13 13 34 34 35 35 13 13 36 36 37 37 11 11 24 24 11 11 22 22 12 12 25 25 12 12 23 23 1 1 18 18 2 2 19 19 18 18 44 44 19 19 45 45 22 22 46 46 23 23 47 47 24 24 48 48 25 25 49 49 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 9 9 9 9 16 16 16 16 10 10 10 10 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 24 24 24 24 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 31 31 31 31 30 30 30 30 31 31 31 31 20 40 20 40 3 14 3 14 21 41 21 41 4 15 4 15 5 11 5 11 6 12 6 12 22 24 22 24 5 9 5 9 23 25 23 25 6 10 6 10 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 3 7 3 7 3 7 4 8 4 8 4 8 1 26 1 26 28 44 28 44 2 27 2 27 29 45 29 45 30 46 30 46 31 47 31 47 30 48 30 48 31 49 31 49 28 50 28 50 29 51 29 51 26 50 26 50 27 51 27 51 -75.0946 56.9147 79.1624 -148.8283 -16.2942 166.1985 -168.1767 14.3159 -75.0953 56.9122 79.17 -148.8224 -16.2973 166.1894 -168.1878 14.2989 -13.0747 171.7971 -142.5133 42.3585 -13.0796 171.794 -142.5158 42.3578 -179.1282 1.473 -4.6015 175.9997 -1.7409 173.1964 -176.1727 -1.2354 -179.2161 1.3782 -4.6711 175.9232 -1.7382 173.1972 -176.1887 -1.2533 63.3615 -61.5841 -177.0812 -174.4823 60.5721 -54.9251 -58.4657 176.5888 61.0916 63.3699 -61.5772 -177.0728 -58.4574 176.5956 61.0999 -174.4741 60.5788 -54.9168 59.2505 -123.4346 -176.9253 0.3897 -60.891 116.4239 59.2636 -123.415 -176.911 0.4103 -60.8776 116.4438 0.5751 -179.3612 179.9991 0.0628 179.3421 -0.6734 -0.0604 179.9241 0.5649 -179.3708 179.9955 0.0598 179.3508 -0.6613 -0.0585 179.9295 -179.9736 0.0121 -0.0355 179.9502 -179.971 0.0135 -0.0335 179.9509 0.0319 -179.993 -179.9526 0.0224 0.0322 -179.9932 -179.9558 0.0188 0.0052 179.9964 -179.9804 0.0108 0.0054 179.9959 -179.979 0.0116 -0.0036 -179.9947 -179.9785 0.0304 -0.0049 -179.9954 -179.9794 0.0301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 306 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 51 51 51 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= 27495 NPrTT= 139310 LenC2= 20662 LenP2D= 60838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 6.37D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00357 0.00555 0.00775 0.00875 0.01037 0.01194 0.01291 0.01309 0.01328 0.01464 0.01469 0.01503 0.01557 0.01584 0.01623 0.01703 0.01752 0.01755 0.01964 0.01973 0.02032 0.02039 0.02063 0.02073 0.02105 0.02105 0.02116 0.02116 0.02126 0.02127 0.02134 0.02134 0.02141 0.02141 0.02191 0.02542 0.03062 0.03784 0.03899 0.04521 0.04996 0.05171 0.05298 0.05470 0.05894 0.07436 0.08371 0.08463 0.09134 0.09169 0.12738 0.13073 0.14897 0.15043 0.15364 0.15917 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16020 0.16176 0.16907 0.18278 0.18728 0.21191 0.22000 0.22010 0.22049 0.22217 0.22364 0.22492 0.22650 0.22746 0.22972 0.24124 0.24485 0.24682 0.24806 0.24927 0.25000 0.25009 0.25023 0.25102 0.25851 0.26426 0.27741 0.29047 0.29675 0.31083 0.31694 0.31970 0.32101 0.32199 0.32341 0.32421 0.32442 0.32466 0.33061 0.33573 0.33844 0.34038 0.34563 0.34627 0.34666 0.34668 0.34903 0.34956 0.35037 0.37535 0.39399 0.40655 0.40742 0.40953 0.41000 0.41292 0.41317 0.41413 0.41504 0.41690 0.41976 0.43182 0.43255 0.43266 0.44459 0.44529 0.44594 0.45050 0.45274 0.45500 0.45902 0.46104 0.46342 0.46420 0.46995 0.50624 0.78277 0.88837 0.93298 0.96619 0.97497 1.06236 4.02250 RFO step: Lambda=-5.41036459D-06. 1 2 3 0.00248381 0.00000594 0.00000000 0.00000248 0.00000164 0.00000164 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 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 3.48012 3.48008 2.39444 2.39476 2.40518 2.40540 2.64756 2.64119 1.97368 2.64794 2.64060 1.97382 2.65019 1.93497 2.65055 1.93505 2.67452 2.63046 1.93853 2.67465 2.63037 1.93852 2.93766 2.93785 2.08781 2.08778 2.88428 2.08866 2.08912 2.88420 2.08869 2.08918 2.68832 2.68805 2.68829 2.68800 2.65007 2.65006 2.66433 2.06157 2.66434 2.06155 2.67219 2.06656 2.67218 2.06653 2.67027 2.06937 2.67027 2.06937 2.06787 2.06789 2.07411 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0.00024 -0.00001 0.00006 0.00008 0.00015 0.00002 0.00009 -0.00015 0.00003 -0.00001 0.00017 -0.00008 0.00005 -0.00006 0.00007 0.00005 0.00004 -0.00003 -0.00004 0.00001 0.00002 -0.00006 -0.00005 0.00003 0.00005 -0.00015 -0.00013 0.00002 0.00001 -0.00012 -0.00012 3.48088 3.48082 2.39426 2.39461 2.40489 2.40499 2.64770 2.64128 1.97307 2.64785 2.64072 1.97334 2.65046 1.93490 2.65088 1.93494 2.67446 2.63066 1.93847 2.67455 2.63069 1.93845 2.93753 2.93771 2.08786 2.08778 2.88429 2.08862 2.08917 2.88447 2.08866 2.08923 2.68819 2.68807 2.68815 2.68804 2.65007 2.65007 2.66434 2.06158 2.66434 2.06156 2.67222 2.06656 2.67219 2.06653 2.67035 2.06938 2.67035 2.06939 2.06788 2.06789 2.07437 2.03360 2.15727 2.07442 2.03345 2.15852 2.07200 2.01443 2.10058 2.07210 2.01354 2.10026 2.23312 1.99236 2.05769 2.23290 1.99239 2.05786 1.98483 1.89287 1.90110 1.90061 1.89305 1.88933 1.93606 1.92623 1.89637 1.93640 1.88665 1.88037 1.93561 1.92686 1.89598 1.93746 1.88645 1.87968 2.12821 2.16031 1.99462 2.12770 2.15987 1.99553 2.06872 2.16610 2.04836 2.06874 2.16604 2.04840 2.13720 2.17049 1.97429 2.13734 2.17030 1.97436 2.07284 2.06638 2.14397 2.07281 2.06644 2.14394 2.09854 2.06477 2.11988 2.09854 2.06467 2.11998 2.07595 2.09307 2.11416 2.07597 2.09305 2.11416 2.11543 2.07505 2.09271 2.11542 2.07503 2.09274 2.08412 2.08938 2.10968 2.08411 2.08941 2.10967 -1.54278 1.14399 1.40378 -2.19264 -0.12135 3.00987 -3.05321 0.07801 -1.54669 1.13754 1.40633 -2.19263 -0.11902 3.00935 -3.05764 0.07073 -0.20343 2.98875 -2.86724 0.32495 -0.20496 2.98683 -2.86596 0.32583 -3.12753 0.01711 0.00794 -3.13061 0.00679 3.09666 -3.12848 -0.03861 -3.11979 0.02552 0.01235 -3.12552 0.00612 3.09641 -3.12571 -0.03542 1.02143 -1.13202 3.09301 3.13857 0.98512 -1.07304 -1.09196 3.03777 0.97961 1.01983 -1.13509 3.09065 -1.09298 3.03528 0.97784 3.13772 0.98280 -1.07465 1.06123 -2.06977 -3.07435 0.07783 -1.01620 2.13598 1.06500 -2.06309 -3.06937 0.08573 -1.01157 2.14352 0.00272 -3.13769 3.14148 0.00106 3.13826 -0.00234 -0.00032 -3.14092 0.00351 -3.13732 -3.14156 0.00080 3.13787 -0.00339 -0.00004 -3.14130 -3.14156 -0.00018 -0.00114 3.14025 3.14127 -0.00046 -0.00108 3.14037 -0.00030 -3.14046 3.14026 0.00010 -0.00041 -3.14042 3.14084 0.00083 0.00046 3.14121 -3.14092 -0.00017 0.00060 3.14121 -3.14086 -0.00024 0.00024 -3.14050 3.14038 -0.00036 0.00013 -3.14047 3.14012 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001069 0.000191 0.009065 0.002482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.858179e-06 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 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 18 18 19 19 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 22 23 16 17 20 21 9 16 38 10 17 39 20 40 21 41 18 20 42 19 21 43 14 15 32 33 16 34 35 17 36 37 22 24 23 25 26 27 28 44 29 45 30 46 31 47 30 48 31 49 50 51 1.8416 1.8416 1.2671 1.2673 1.2728 1.2729 1.401 1.3977 1.0444 1.4012 1.3973 1.0445 1.4024 1.0239 1.4026 1.024 1.4153 1.392 1.0258 1.4154 1.3919 1.0258 1.5545 1.5546 1.1048 1.1048 1.5263 1.1053 1.1055 1.5263 1.1053 1.1055 1.4226 1.4225 1.4226 1.4224 1.4024 1.4024 1.4099 1.0909 1.4099 1.0909 1.4141 1.0936 1.4141 1.0936 1.413 1.0951 1.413 1.0951 1.0943 1.0943 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 9 9 16 10 10 17 7 7 20 8 8 21 18 18 20 19 19 21 14 14 14 15 15 32 13 13 13 16 16 34 13 13 13 17 17 36 3 3 7 4 4 8 11 11 22 12 12 23 5 5 9 6 6 10 1 1 18 2 2 19 18 18 28 19 19 29 22 22 30 23 23 31 24 24 30 25 25 31 26 26 28 27 27 29 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 16 38 38 17 39 39 20 40 40 21 41 41 20 42 42 21 43 43 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 7 14 14 8 15 15 22 24 24 23 25 25 9 11 11 10 12 12 18 26 26 19 27 27 28 44 44 29 45 45 30 46 46 31 47 47 30 48 48 31 49 49 28 50 50 29 51 51 118.8376 116.5119 123.6292 118.8239 116.4854 123.7084 118.718 115.3956 120.3312 118.6998 115.3422 120.3011 127.9542 114.1533 117.8918 127.9426 114.1509 117.9046 113.7424 108.4465 108.9172 108.8929 108.4474 108.2653 110.9398 110.3708 108.6586 110.9377 108.0892 107.7327 110.9048 110.3909 108.6471 110.9922 108.0892 107.7028 121.9396 123.7574 114.2984 121.9109 123.7418 114.3438 118.5336 124.0985 117.3677 118.5324 124.0972 117.37 122.4627 124.3439 113.1197 122.4621 124.3375 113.1326 118.7739 118.3982 122.8278 118.7728 118.4011 122.8261 120.2393 118.2942 121.4665 120.2387 118.2898 121.4714 118.9508 119.9213 121.1279 118.9517 119.9203 121.128 121.2012 118.8931 119.9056 121.2008 118.8917 119.9075 119.413 119.709 120.878 119.4127 119.7105 120.8767 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 16 16 38 38 9 9 38 38 17 17 39 39 10 10 39 39 7 7 40 40 8 8 41 41 20 20 42 42 18 18 42 42 21 21 43 43 19 19 43 43 15 15 15 32 32 32 33 33 33 14 14 14 32 32 32 33 33 33 13 13 34 34 35 35 13 13 36 36 37 37 11 11 24 24 11 11 22 22 12 12 25 25 12 12 23 23 1 1 18 18 2 2 19 19 18 18 44 44 19 19 45 45 22 22 46 46 23 23 47 47 24 24 48 48 25 25 49 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 9 9 9 9 16 16 16 16 10 10 10 10 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 24 24 24 24 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 31 31 31 31 30 30 30 30 31 31 31 20 40 20 40 3 14 3 14 21 41 21 41 4 15 4 15 5 11 5 11 6 12 6 12 22 24 22 24 5 9 5 9 23 25 23 25 6 10 6 10 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 3 7 3 7 3 7 4 8 4 8 4 8 1 26 1 26 28 44 28 44 2 27 2 27 29 45 29 45 30 46 30 46 31 47 31 47 30 48 30 48 31 49 31 49 28 50 28 50 29 51 29 51 26 50 26 50 27 51 27 -88.5914 65.2439 80.2751 -125.8896 -6.7852 172.4661 -174.8081 4.4432 -88.5942 65.0098 80.4931 -125.9029 -6.8972 172.4488 -175.1444 4.2016 -11.7003 171.2977 -164.2154 18.7826 -11.7517 171.123 -164.0179 18.8569 -179.3215 0.8368 0.3781 -179.4636 0.6228 177.559 -179.0671 -2.1308 -178.8173 1.3908 0.6695 -179.1224 0.4603 177.5227 -179.0098 -1.9474 58.53 -64.8531 177.2226 179.8364 56.4532 -61.471 -62.5458 174.0711 56.1468 58.3637 -65.0789 177.0284 -62.6935 173.8639 55.9712 179.7017 56.2592 -61.6335 60.6741 -118.5618 -176.269 4.4951 -58.3616 122.4025 61.0987 -118.2337 -175.8049 4.8627 -57.9026 122.765 0.157 -179.7857 180.0094 0.0666 179.8142 -0.1205 -0.0291 -179.9638 0.204 -179.7559 -179.99 0.0501 179.7856 -0.1943 -0.0085 -179.9884 -180.0072 -0.0237 -0.0643 179.9192 179.977 -0.0349 -0.063 179.9252 -0.0086 -179.9366 179.924 -0.004 -0.0187 -179.9357 179.9605 0.0436 0.0234 179.9759 -179.9599 -0.0074 0.0334 179.977 -179.9546 -0.011 0.0119 -179.94 179.9392 -0.0127 0.0063 -179.9366 179.9224 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447.1470999999997 AuxInfo=1/0/N:30,31,28,29,13,26,27,24,25,14,15,22,23,18,19,16,17,20,21,1,2,11,12,7,8,9,10,3,4,5,6/E:(1,2)(3,4)(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)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1,29.1,30.1,31.1/rA:51ClClO1O1O1O1NNNNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;;s13;s13;s3s7s14;s4s8s15;s11;s12;s5s9s11;s6s10s12;s1s18;s2s19;s18;s19;s22;s23;s24;s25;s26s28;s27s29;s13;s13;s14;s14;s15;s15;s7;s8;s9;s10;s11;s12;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1734223 0.0555209 0.0515639 -18.74374 -14.06513 -14.06512 -14.06246 -14.06246 -14.04428 -14.04426 -10.05550 -10.05550 -10.00320 -10.00319 -9.97721 -9.97720 -9.97208 -9.97208 -9.92400 -9.92400 -9.91534 -9.91533 -9.91487 -9.91486 -9.91273 -9.91273 -9.90225 -9.90225 -9.90182 -9.21027 -9.21026 -7.03530 -7.03530 -7.02209 -7.02209 -7.02186 -7.02185 -1.01916 -1.01799 -0.98421 -0.98416 -0.91676 -0.91543 -0.89295 -0.89240 -0.83891 -0.83861 -0.78321 -0.78281 -0.76349 -0.75471 -0.72733 -0.69751 -0.69385 -0.67991 -0.67872 -0.65550 -0.61001 -0.60471 -0.57986 -0.57154 -0.56613 -0.55254 -0.54906 -0.54776 -0.53310 -0.52384 -0.51631 -0.50090 -0.49879 -0.47802 -0.47189 -0.46028 -0.45164 -0.45139 -0.43136 -0.43059 -0.42888 -0.42748 -0.42163 -0.41200 -0.41152 -0.41117 -0.40688 -0.40324 -0.39287 -0.38985 -0.38218 -0.37445 -0.36960 -0.36630 -0.36218 -0.35307 -0.34460 -0.34443 -0.33627 -0.33004 -0.32998 -0.31386 -0.31342 -0.30791 -0.30558 -0.29819 -0.29561 -0.29547 -0.29444 -0.29184 -0.27281 -0.26396 -0.25603 -0.24884 -0.23460 -0.23427 -0.22907 -0.22605 -0.21690 -0.21457 -0.20630 -0.20601 -0.05871 -0.05774 -0.05017 -0.05016 -0.02816 -0.02586 -0.01267 -0.01215 0.00266 0.00279 0.03537 0.03763 0.07166 0.08071 0.08209 0.09426 0.09602 0.09694 0.10522 0.11037 0.11440 0.11883 0.11931 0.12615 0.12710 0.12966 0.13323 0.13459 0.13803 0.14450 0.15271 0.15321 0.16436 0.16913 0.17059 0.17447 0.17919 0.18842 0.19253 0.19309 0.20314 0.20366 0.20407 0.21217 0.21624 0.21961 0.23840 0.24312 0.24408 0.24517 0.24816 0.25249 0.26271 0.26713 0.27377 0.27440 0.28330 0.28775 0.28853 0.30417 0.30904 0.31139 0.31493 0.32086 0.32461 0.32466 0.32537 0.32901 0.33898 0.34016 0.34390 0.34745 0.34901 0.36074 0.36450 0.36545 0.36828 0.37011 0.37034 0.38039 0.38108 0.38215 0.38226 0.38714 0.38873 0.39918 0.40363 0.40605 0.40827 0.41121 0.41811 0.41856 0.41878 0.42051 0.42474 0.43243 0.44723 0.45306 0.45725 0.45875 0.46900 0.47825 0.49168 0.49327 0.50161 0.50210 0.51392 0.51467 0.52805 0.53229 0.53472 0.54661 0.54750 0.55299 0.55672 0.55882 0.58662 0.59129 0.59629 0.60151 0.60712 0.61328 0.61360 0.61729 0.63005 0.63055 0.63338 0.64470 0.66836 0.67290 0.67719 0.68638 0.68800 0.69804 0.70570 0.71246 0.71748 0.72466 0.73095 0.73578 0.75553 0.76175 0.77635 0.77914 0.80300 0.81291 0.81875 0.82285 0.82912 0.85445 0.85646 0.85848 0.87030 0.87483 0.89052 0.89144 0.89805 0.90974 0.91644 0.91722 0.93767 0.95644 0.96772 0.97268 0.97354 0.97664 1.00383 1.00900 1.01259 1.02139 1.02875 1.03849 1.04381 1.05367 1.07762 1.10295 1.11921 1.12745 1.14221 1.14343 1.14637 1.16911 1.18706 1.19771 1.20711 1.22047 1.22947 1.24393 1.25846 1.27625 1.31960 1.34220 1.37217 1.37790 1.39657 1.41402 1.42089 1.43620 1.45995 1.50216 1.50347 1.52975 1.68774 1.71741 1.73843 1.76390 5.85352 5.85353 5.88487 5.88494 5.90710 5.90720 8.87029 8.87490 22.25810 22.26285 22.38305 22.38763 22.42901 22.46675 22.53186 22.53241 22.56646 22.56647 22.59774 22.64181 22.64201 22.65533 22.66403 22.66413 22.67613 22.77777 22.77804 31.42548 31.42939 31.48289 31.49341 31.49955 31.50510 41.52264 41.54095 41.56526 41.57976 217.78985 217.79481 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 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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 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.1379 -3.5289 -0.0549 3.5320 -177.8113 -203.0757 -180.2551 -0.8311 -13.2319 0.2250 9.2361 -16.0284 6.7923 -0.8311 -13.2319 0.2250 -20.0066 88.6793 10.0223 9.2677 -107.1343 1.1736 -2.1711 -4.6727 5.5100 -1.3256 -18930.4864 -4843.9718 -2731.2250 262.4065 -169.3041 295.0750 -9.9044 340.6182 -34.3583 -4082.3560 -3440.2100 -1364.4986 -3.4060 -25.9601 75.9782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447.1470999999997 AuxInfo=1/0/N:30,31,28,29,13,26,27,24,25,14,15,22,23,18,19,16,17,20,21,1,2,11,12,7,8,9,10,3,4,5,6/E:(1,2)(3,4)(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)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1,29.1,30.1,31.1/rA:51ClClO1O1O1O1NNNNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;;s13;s13;s3s7s14;s4s8s15;s11;s12;s5s9s11;s6s10s12;s1s18;s2s19;s18;s19;s22;s23;s24;s25;s26s28;s27s29;s13;s13;s14;s14;s15;s15;s7;s8;s9;s10;s11;s12;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1495759 0.0605865 0.0528438 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= 326 326 326 326 326 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 27495 NPrTT= 139310 LenC2= 20699 LenP2D= 60768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 7.03D-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= 326 326 326 327 327 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2282.96806718458 -2282.63179727071 0.336269913872 -2283.49833168119 -0.866534410485 -2283.61270190043 -0.114370219242 -2283.67434838766 -0.061646487226 -2283.68070351447 -0.006355126811 -2283.68156842571 -0.000864911236 -2283.68162602908 -0.000057603371 -2283.68164942860 -0.000023399522 -2283.68165669818 -0.000007269583 -2283.68167119505 -0.000014496871 -2283.68166722661 0.000003968442 -2283.68167188846 -0.000004661852 -2283.68167203541 -0.000000146947 -2283.68167203737 -0.000000001956 -2283.68167203766 -0.000000000292 -2283.68167203767 -0.000000000016 -2283.68167204 17 2.275902513758e+03 -1.197429493703e+04 4.112515554394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424912 IEndB= 424912 NGot= 402653184 MDV= 402379235 LenX= 402379235 LenY= 402244838 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. -5.42531835e-02 -1.38837952e+00 -2.16102189e-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 48 49 50 51 17 17 8 8 8 8 7 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 0.008688354 -0.011345388 0.047211785 -0.009543910 -0.009066249 -0.047533890 0.063462870 0.028517725 0.015956213 -0.060976386 0.033914901 -0.015010432 -0.025827004 0.018307645 -0.048203067 0.027154272 0.014739894 0.048671700 -0.017922788 -0.001641331 -0.013378748 0.017704692 -0.003463215 0.013221727 0.023309861 0.004170991 0.001598442 -0.022890933 0.006043397 -0.001412353 -0.006401101 0.002421694 -0.002639781 0.006526070 0.001812461 0.002736648 0.000782460 0.019674275 0.000345161 -0.016511577 0.002265317 0.006487004 0.016627796 0.001133737 -0.006544432 -0.054556214 -0.042912034 -0.006761328 0.051041310 -0.047269925 0.005425139 -0.008306689 0.006361684 0.014077963 0.008842206 0.006121091 -0.013891599 0.020450375 -0.023222200 0.057984351 -0.022094538 -0.019711910 -0.058662075 -0.006808427 0.008309850 -0.031549334 0.007416320 0.006692733 0.031791670 -0.011290643 0.008185770 -0.008157315 0.011898637 0.007014001 0.008394817 0.006189957 -0.004431074 0.000126202 -0.006517571 -0.003949937 -0.000261443 -0.000435097 0.001065225 -0.009209153 0.000501079 0.000739483 0.009244014 0.006021820 -0.002873976 -0.009674284 -0.006236150 -0.002699036 0.009584734 0.002094442 -0.003300836 -0.000162402 -0.002335641 -0.003048820 0.000049776 0.007870315 0.000288996 0.000500344 0.004067561 -0.000381793 -0.002674358 -0.007893325 0.000945990 -0.000420095 -0.004079456 -0.000160378 0.002659621 0.001042791 0.010095990 0.006989763 -0.000248377 0.010306072 -0.006606030 -0.003490984 -0.006020377 -0.005629280 0.002965877 -0.006488020 0.005425324 -0.000241570 0.000860490 -0.002281756 0.000317461 0.000776642 0.002308430 0.004604914 -0.003033347 0.003333029 -0.004858165 -0.002533691 -0.003411384 0.001183596 -0.000949777 0.001312275 -0.001249069 -0.000807753 -0.001338570 -0.000822770 0.000824468 -0.002223366 0.000887323 0.000680121 0.002248038 0.002830314 -0.001554571 -0.002507149 -0.002944288 -0.001405006 0.002459453 0.063462870 0.017726722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2283.72107042624 -2283.72110049396 -0.000030067724 -2283.72154024120 -0.000439747233 -2283.72154616816 -0.000005926969 -2283.72154715509 -0.000000986929 -2283.72155319598 -0.000006040885 -2283.72155390804 -0.000000712064 -2283.72155392524 -0.000000017192 -2283.72155392595 -0.000000000719 -2283.72155392607 -0.000000000119 -2283.72155392617 -0.000000000102 -2283.72155393 11 2.274724084115e+03 -1.194051152627e+04 4.096323529383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424912 IEndB= 424912 NGot= 402653184 MDV= 402379235 LenX= 402379235 LenY= 402244838 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 V V V V V V -100.726738 -100.726671 -18.765341 -18.765199 -18.736141 -18.736108 -14.073914 -14.073838 -14.065043 -14.064922 -14.050292 -14.050120 -10.060586 -10.060452 -10.002381 -10.002290 -9.983949 -9.983884 -9.981694 -9.981620 -9.932369 -9.932307 -9.923431 -9.923360 -9.923018 -9.922954 -9.920230 -9.920164 -9.905499 -9.905446 -9.903992 -9.205668 -9.205600 -7.031054 -7.030986 -7.018059 -7.017992 -7.017410 -7.017343 -1.001391 -0.998597 -0.957335 -0.956224 -0.910036 -0.907616 -0.895934 -0.894477 -0.819926 -0.818989 -0.780305 -0.777696 -0.771796 -0.768011 -0.726452 -0.700142 -0.695876 -0.683630 -0.682520 -0.656541 -0.619275 -0.612169 -0.582936 -0.575244 -0.570045 -0.563413 -0.558568 -0.551396 -0.537717 -0.530009 -0.519921 -0.514480 -0.505608 -0.489199 -0.488393 -0.454668 -0.452445 -0.449158 -0.428145 -0.427585 -0.423881 -0.422069 -0.418522 -0.409748 -0.409288 -0.408384 -0.400974 -0.399154 -0.393301 -0.390832 -0.376855 -0.366962 -0.366477 -0.360921 -0.356133 -0.347515 -0.346654 -0.342452 -0.331123 -0.330751 -0.329859 -0.307272 -0.306837 -0.306532 -0.306472 -0.297608 -0.295883 -0.295813 -0.295423 -0.291706 -0.266177 -0.260770 -0.250495 -0.245317 -0.238470 -0.238227 -0.231364 -0.224940 -0.213143 -0.211587 -0.205089 -0.204281 -0.062582 -0.062151 -0.055982 -0.055917 -0.040521 -0.040461 -0.031963 -0.027098 -0.011361 -0.011022 0.025976 0.028175 0.072154 0.084239 0.086383 0.086886 0.087952 0.089844 0.098864 0.106679 0.114496 0.115115 0.116761 0.122561 0.123590 0.128861 0.129171 0.133760 0.141168 0.143435 0.151492 0.155716 0.157639 0.161050 0.170091 0.173068 0.177278 0.186679 0.190549 0.199122 0.199318 0.202011 0.208565 0.214966 0.217849 0.223361 0.226843 0.235349 0.239048 0.243230 0.248974 0.254800 0.261380 0.265451 0.269939 0.279567 0.285740 0.287189 0.290337 0.303664 0.304449 0.311530 0.313462 0.317865 0.322362 0.322444 0.323631 0.324466 0.333231 0.336997 0.341808 0.350445 0.352621 0.353302 0.356098 0.360585 0.360697 0.363815 0.367839 0.374498 0.375860 0.378469 0.378831 0.382154 0.385562 0.392035 0.395321 0.398471 0.402273 0.402860 0.408821 0.409003 0.413713 0.415538 0.421029 0.422554 0.432655 0.442992 0.444369 0.454856 0.460291 0.468865 0.472091 0.473139 0.480698 0.491466 0.499689 0.505110 0.515840 0.519306 0.522328 0.525589 0.530313 0.538405 0.543508 0.563147 0.584331 0.589537 0.591663 0.591742 0.595879 0.603955 0.605411 0.607667 0.619425 0.621781 0.628363 0.638656 0.663339 0.667540 0.670811 0.679770 0.688361 0.709123 0.710777 0.716459 0.725084 0.734357 0.737408 0.747524 0.767351 0.776526 0.787403 0.797424 0.798163 0.809641 0.815663 0.819368 0.822743 0.838325 0.847207 0.854654 0.864743 0.873254 0.880781 0.881528 0.899095 0.911153 0.913859 0.920091 0.929562 0.949304 0.964084 0.972242 0.973017 0.986798 0.992966 0.998041 1.016181 1.021221 1.032413 1.040870 1.063094 1.087216 1.097351 1.104645 1.116182 1.122036 1.139127 1.145333 1.157024 1.167213 1.170469 1.184955 1.195190 1.210924 1.218966 1.237345 1.250152 1.257170 1.328140 1.343192 1.363289 1.374658 1.403531 1.405153 1.442878 1.461491 1.466634 1.476033 1.493874 1.533056 1.713528 1.733260 1.739977 1.795845 5.855368 5.855435 5.890981 5.891105 5.910126 5.910282 8.822114 8.827576 22.250178 22.256958 22.372037 22.374148 22.409616 22.468311 22.520418 22.521467 22.558783 22.558872 22.595531 22.626849 22.626912 22.641082 22.650881 22.651034 22.660721 22.754912 22.755493 31.429372 31.430505 31.480829 31.481371 31.496235 31.502819 41.526741 41.553070 41.570055 41.582433 217.726156 217.732042 137.016874 137.016874 29.117239 29.117247 29.117546 29.117542 22.046911 22.046915 22.044505 22.044503 22.045728 22.045736 15.959683 15.959675 15.957400 15.957421 15.956642 15.956643 15.955448 15.955450 15.954998 15.954999 15.955943 15.955941 15.955909 15.955913 15.954455 15.954457 15.955921 15.956007 15.958611 21.398269 21.398269 20.479841 20.479841 20.496557 20.496558 20.498111 20.498110 2.221542 2.250590 2.393604 2.408797 2.496548 2.505944 2.058905 2.066776 2.100226 2.123718 2.252483 2.281708 1.922120 1.955400 1.482145 1.730082 1.738733 1.965369 1.989788 1.632530 1.727554 1.700220 1.563141 1.562362 1.612338 1.617652 1.669890 1.716640 1.540454 1.584738 1.568145 1.534088 1.512376 1.527876 1.543054 1.409626 1.535830 1.420879 1.470056 1.567083 1.480330 1.123153 1.371462 1.494569 1.467893 1.447578 1.915730 1.764925 1.846064 2.053343 1.340023 1.277728 1.335537 1.423942 2.024111 1.524605 1.517430 2.140343 1.571681 1.535810 1.568270 1.369020 1.926494 1.890827 1.388186 1.406976 2.305229 2.323066 1.490396 1.519050 2.086503 2.076783 2.371121 2.339803 1.475965 1.450983 2.019408 2.032866 1.739303 1.765413 2.257655 2.246767 1.749662 1.754629 1.486740 1.486986 2.678739 2.678706 2.119113 2.164689 2.121911 2.138180 1.672432 1.605536 2.227937 2.420239 1.717527 1.772007 1.842179 1.656441 1.775760 1.452422 1.574704 1.347238 1.623301 1.242619 1.191975 1.392032 1.344682 1.310367 1.645138 1.441620 1.743749 1.510959 1.521826 1.349074 1.710575 1.346594 1.961433 1.827958 1.784385 1.304590 1.572761 1.370393 1.796917 1.591034 1.615990 1.728293 1.443888 1.333598 1.410838 1.618569 1.386242 1.399282 1.529971 1.583464 1.407031 1.245577 1.652415 1.716858 1.928997 1.239803 1.520457 1.837779 1.961326 1.814111 1.390363 1.391515 1.517077 1.625786 1.886107 1.711324 1.604567 1.945131 2.619895 1.425026 1.969039 1.834985 1.764190 1.618363 2.101578 1.733132 2.430112 1.570117 1.552101 2.187210 2.063526 2.384530 1.550304 2.039212 1.861084 2.025018 2.290436 2.246275 2.166706 2.001769 2.097947 2.416733 2.299459 2.220743 2.288035 2.536530 2.743461 1.688655 1.794266 2.811181 2.761625 2.159686 2.534603 3.172207 2.388502 2.646137 2.509614 2.029403 2.112298 1.996443 2.220223 2.022916 2.349486 2.653005 2.106722 2.101705 2.802395 2.263368 2.119197 2.763535 2.336202 2.540288 2.302084 2.117726 2.964585 3.133018 2.863351 2.567297 2.902375 2.588380 2.578370 2.549083 2.543011 2.831592 2.381778 2.684362 2.851921 2.639060 2.641815 2.723137 2.836882 2.650629 2.788200 2.609767 2.794549 2.719049 2.719334 2.815790 2.792493 2.770137 2.712935 2.762135 2.657874 2.953765 2.902183 2.867381 2.781889 2.745005 2.919145 2.884648 2.895248 2.940485 2.946884 2.878066 3.134703 3.002835 2.985969 2.891265 2.849116 3.005647 3.031348 2.968735 2.780366 2.767046 2.698810 2.880568 2.852606 3.290363 3.160334 3.115533 2.823251 2.840311 2.856602 2.860450 3.127644 3.122457 3.053238 3.097678 3.341971 3.205586 3.474641 3.520928 3.351481 3.409281 3.897267 3.525518 3.549784 3.638921 4.905687 5.188705 5.186873 5.037418 16.517241 16.517240 16.579927 16.580311 16.515205 16.515185 34.873339 34.875560 57.408890 57.408471 57.396821 57.395534 57.410468 57.400220 57.407734 57.407724 57.406503 57.406473 57.406815 57.393104 57.393100 57.395315 57.397142 57.396874 57.371595 57.382084 57.382143 80.085392 80.081243 80.076342 80.052815 80.076310 80.057354 105.846110 105.844376 105.843339 105.841565 561.964434 561.970870 2.274724084115D+03 PT20695.400S Fri Mar 2 19:03:58 2018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 N 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 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22405 0.97443 1.00963 1.08628 0.93064 1.80165 1.80136 1.78603 0.22717 0.22741 0.22801 0.91197 0.90613 0.71796 0.92692 0.92873 0.57920 0.74381 1.22405 0.97443 1.00963 1.08629 0.93063 1.80147 1.80184 1.78574 0.22714 0.22742 0.22802 0.91009 0.91163 0.71434 0.92145 0.94030 0.57307 1.13242 0.85925 0.97044 0.82917 1.09396 1.28906 1.03466 0.22659 0.42470 0.35947 1.13242 0.85925 0.97044 0.82915 1.10535 1.27530 1.03701 0.23839 0.41121 0.36116 1.13236 0.85934 0.95935 0.85186 1.20082 1.11640 1.12312 0.40016 0.39061 0.25149 1.13235 0.85934 0.95935 0.85186 1.21139 1.10933 1.11963 0.39770 0.39768 0.24687 1.15928 0.83100 0.83252 0.74714 0.94473 0.91868 1.19831 0.17806 0.10893 0.47650 1.15928 0.83100 0.83251 0.74714 0.93091 0.93270 1.19815 0.17116 0.11691 0.47537 1.15936 0.83093 0.83922 0.76284 0.95244 1.11818 0.96235 0.17304 0.40866 0.14595 1.15936 0.83093 0.83922 0.76287 0.92858 1.13981 0.96458 0.15155 0.42636 0.14972 1.15908 0.83121 0.81649 0.75284 1.03122 1.10810 0.98963 0.23707 0.36846 0.18619 1.15908 0.83121 0.81649 0.75283 1.01479 1.12508 0.98909 0.21205 0.39539 0.18419 1.17428 0.81428 0.72418 0.63028 0.93795 0.88358 0.83832 0.19918 0.15312 0.06199 1.17420 0.81416 0.72152 0.67300 0.89437 0.90695 0.89866 0.14771 0.15448 0.14571 1.17420 0.81416 0.72154 0.67298 0.88890 0.91464 0.89645 0.14177 0.16433 0.14157 1.17457 0.81395 0.79773 0.24631 0.89108 0.85501 0.73711 0.05873 0.06065 0.14947 1.17457 0.81395 0.79776 0.24621 0.89723 0.84852 0.73746 0.06300 0.05638 0.14954 1.17435 0.81403 0.76459 0.26057 0.85391 0.84986 0.88136 -0.08680 0.04340 -0.14335 1.17435 0.81403 0.76459 0.26058 0.85702 0.84410 0.88403 -0.11774 0.07873 -0.14793 1.17448 0.81427 0.79866 0.15686 0.82286 0.80370 0.86901 0.12033 0.09729 0.03533 1.17448 0.81427 0.79866 0.15692 0.82958 0.79721 0.86876 0.11377 0.10469 0.03464 1.17429 0.81391 0.74047 0.69261 0.92067 0.89081 0.80637 0.15898 0.20770 0.00788 1.17429 0.81391 0.74047 0.69256 0.92424 0.88978 0.80384 0.14627 0.22489 0.00347 1.17432 0.81407 0.75277 0.53535 0.91413 0.83509 0.89106 0.17534 0.21197 -0.00413 1.17432 0.81407 0.75277 0.53533 0.92907 0.81966 0.89155 0.17018 0.21627 -0.00315 1.17436 0.81407 0.75457 0.50001 0.88665 0.82918 0.91348 0.15461 0.20120 -0.01687 1.17436 0.81407 0.75457 0.50000 0.89844 0.81595 0.91491 0.14846 0.20631 -0.01583 1.17438 0.81410 0.75503 0.52792 0.86910 0.80850 0.94467 0.04650 0.15979 0.13949 1.17438 0.81410 0.75503 0.52791 0.88083 0.79564 0.94580 0.02725 0.17801 0.14055 1.17437 0.81416 0.75509 0.51360 0.88360 0.81838 0.92451 0.11843 0.17185 0.06370 1.17437 0.81416 0.75509 0.51359 0.89513 0.80673 0.92464 0.10438 0.18989 0.05966 0.50954 0.25152 0.50954 0.25152 0.50532 0.22732 0.50568 0.26225 0.50533 0.22740 0.50568 0.26231 0.46826 0.15176 0.46826 0.15176 0.48660 0.20134 0.48660 0.20134 0.48586 0.20175 0.48586 0.20174 0.50245 0.19277 0.50245 0.19275 0.51329 0.23233 0.51329 0.23234 0.51697 0.24769 0.51697 0.24768 0.51764 0.24396 0.51764 0.24398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl Cl O O O O N 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 -0.011392 -0.011366 -0.219709 -0.219682 -0.285505 -0.285507 -0.395146 -0.395128 -0.352972 -0.352973 -0.480282 -0.480192 -0.417163 -0.530754 -0.530536 0.215398 0.215379 0.588084 0.588224 0.307226 0.307018 -0.413702 -0.413725 -0.299976 -0.300069 -0.211267 -0.211246 -0.239465 -0.239498 -0.237693 -0.237639 0.238944 0.238937 0.267365 0.232070 0.267269 0.232001 0.379986 0.379979 0.312055 0.312059 0.312392 0.312394 0.304785 0.304806 0.254380 0.254365 0.235343 0.235355 0.238397 0.238378 0.00000 -18.73611 -14.07391 -14.07384 -14.06504 -14.06492 -14.05029 -14.05012 -10.06059 -10.06045 -10.00238 -10.00229 -9.98395 -9.98388 -9.98169 -9.98162 -9.93237 -9.93231 -9.92343 -9.92336 -9.92302 -9.92295 -9.92023 -9.92016 -9.90550 -9.90545 -9.90399 -9.20567 -9.20560 -7.03105 -7.03099 -7.01806 -7.01799 -7.01741 -7.01734 -1.00139 -0.99860 -0.95734 -0.95622 -0.91004 -0.90762 -0.89593 -0.89448 -0.81993 -0.81899 -0.78031 -0.77770 -0.77180 -0.76801 -0.72645 -0.70014 -0.69588 -0.68363 -0.68252 -0.65654 -0.61927 -0.61217 -0.58294 -0.57524 -0.57005 -0.56341 -0.55857 -0.55140 -0.53772 -0.53001 -0.51992 -0.51448 -0.50561 -0.48920 -0.48839 -0.45467 -0.45245 -0.44916 -0.42814 -0.42758 -0.42388 -0.42207 -0.41852 -0.40975 -0.40929 -0.40838 -0.40097 -0.39915 -0.39330 -0.39083 -0.37685 -0.36696 -0.36648 -0.36092 -0.35613 -0.34752 -0.34665 -0.34245 -0.33112 -0.33075 -0.32986 -0.30727 -0.30684 -0.30653 -0.30647 -0.29761 -0.29588 -0.29581 -0.29542 -0.29171 -0.26618 -0.26077 -0.25050 -0.24532 -0.23847 -0.23823 -0.23136 -0.22494 -0.21314 -0.21159 -0.20509 -0.20428 -0.06258 -0.06215 -0.05598 -0.05592 -0.04052 -0.04046 -0.03196 -0.02710 -0.01136 -0.01102 0.02598 0.02817 0.07215 0.08424 0.08638 0.08689 0.08795 0.08984 0.09886 0.10668 0.11450 0.11512 0.11676 0.12256 0.12359 0.12886 0.12917 0.13376 0.14117 0.14343 0.15149 0.15572 0.15764 0.16105 0.17009 0.17307 0.17728 0.18668 0.19055 0.19912 0.19932 0.20201 0.20856 0.21497 0.21785 0.22336 0.22684 0.23535 0.23905 0.24323 0.24897 0.25480 0.26138 0.26545 0.26994 0.27957 0.28574 0.28719 0.29034 0.30366 0.30445 0.31153 0.31346 0.31787 0.32236 0.32244 0.32363 0.32447 0.33323 0.33700 0.34181 0.35045 0.35262 0.35330 0.35610 0.36059 0.36070 0.36381 0.36784 0.37450 0.37586 0.37847 0.37883 0.38215 0.38556 0.39203 0.39532 0.39847 0.40227 0.40286 0.40882 0.40900 0.41371 0.41554 0.42103 0.42255 0.43265 0.44299 0.44437 0.45486 0.46029 0.46887 0.47209 0.47314 0.48070 0.49147 0.49969 0.50511 0.51584 0.51931 0.52233 0.52559 0.53031 0.53841 0.54351 0.56315 0.58433 0.58954 0.59166 0.59174 0.59588 0.60395 0.60541 0.60767 0.61943 0.62178 0.62836 0.63866 0.66334 0.66754 0.67081 0.67977 0.68836 0.70912 0.71078 0.71646 0.72508 0.73436 0.73741 0.74752 0.76735 0.77653 0.78740 0.79742 0.79816 0.80964 0.81566 0.81937 0.82274 0.83833 0.84721 0.85465 0.86474 0.87325 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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 N 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 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 N 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 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97477 1.01001 1.08660 0.93716 1.80183 1.80246 1.78315 0.22754 0.22764 0.22885 0.90949 0.91617 0.67337 0.95560 0.97138 0.59761 0.74383 1.22402 0.97477 1.01001 1.08660 0.93717 1.80178 1.80263 1.78303 0.22750 0.22766 0.22886 0.90929 0.91792 0.67182 0.95356 0.97537 0.59559 1.13252 0.85918 0.97321 0.85048 1.05915 1.29024 1.02918 0.23580 0.44599 0.38403 1.13252 0.85918 0.97321 0.85051 1.07262 1.27551 1.03036 0.24657 0.43462 0.38483 1.13241 0.85933 0.95740 0.87239 1.18018 1.15339 1.07998 0.41305 0.43296 0.26613 1.13241 0.85933 0.95737 0.87256 1.19074 1.14711 1.07572 0.41240 0.43764 0.26226 1.15922 0.83104 0.82945 0.73975 0.96316 0.90804 1.20711 0.18355 0.09301 0.47209 1.15922 0.83104 0.82943 0.73965 0.94771 0.92357 1.20712 0.17630 0.10093 0.47154 1.15913 0.83121 0.82326 0.72023 1.02271 1.09363 0.97941 0.23241 0.35523 0.15072 1.15913 0.83121 0.82333 0.72057 0.99501 1.11863 0.98179 0.20684 0.37641 0.15470 1.15905 0.83122 0.81753 0.73844 1.04345 1.10586 0.99520 0.24610 0.35263 0.17516 1.15905 0.83122 0.81755 0.73838 1.02613 1.12203 0.99631 0.21890 0.37892 0.17595 1.17431 0.81428 0.72627 0.62965 0.94594 0.87824 0.82335 0.19500 0.15212 0.05930 1.17424 0.81418 0.72367 0.66537 0.89057 0.89733 0.89874 0.15004 0.14851 0.14588 1.17424 0.81418 0.72368 0.66521 0.88470 0.90544 0.89640 0.14354 0.15871 0.14228 1.17461 0.81401 0.79559 0.25852 0.88520 0.85606 0.71823 0.04717 0.06825 0.17317 1.17461 0.81401 0.79555 0.25864 0.89146 0.84955 0.71855 0.05232 0.06331 0.17310 1.17436 0.81407 0.76552 0.26937 0.84786 0.83477 0.89769 -0.06615 0.04005 -0.16421 1.17436 0.81407 0.76551 0.26943 0.84954 0.83102 0.89976 -0.09313 0.07054 -0.16768 1.17448 0.81437 0.79728 0.12308 0.82086 0.81020 0.86026 0.10724 0.10268 0.02433 1.17448 0.81437 0.79728 0.12340 0.82658 0.80511 0.85946 0.10087 0.10898 0.02408 1.17445 0.81390 0.73843 0.73344 0.90986 0.89732 0.73578 0.14687 0.20292 0.00167 1.17445 0.81390 0.73844 0.73344 0.91478 0.89433 0.73386 0.13438 0.21772 -0.00066 1.17435 0.81409 0.75365 0.54163 0.89962 0.84409 0.88164 0.18311 0.20097 0.01963 1.17435 0.81409 0.75367 0.54165 0.91389 0.82972 0.88173 0.17599 0.20473 0.02279 1.17438 0.81410 0.75565 0.51528 0.87564 0.82966 0.91124 0.16008 0.18562 -0.00278 1.17438 0.81410 0.75565 0.51527 0.88682 0.81771 0.91203 0.15164 0.19094 0.00032 1.17441 0.81413 0.75581 0.53225 0.85254 0.80914 0.94378 0.06016 0.13706 0.13869 1.17441 0.81413 0.75581 0.53227 0.86358 0.79818 0.94370 0.03978 0.15635 0.13981 1.17440 0.81419 0.75466 0.52757 0.87057 0.82814 0.91037 0.13030 0.18403 0.04820 1.17440 0.81419 0.75466 0.52758 0.88202 0.81763 0.90943 0.11866 0.19862 0.04517 0.51165 0.25066 0.51163 0.25047 0.51182 0.24411 0.50818 0.26037 0.51178 0.24427 0.50815 0.26042 0.45544 0.12509 0.45539 0.12508 0.49069 0.19082 0.49066 0.19085 0.48712 0.20782 0.48710 0.20774 0.50498 0.18778 0.50499 0.18773 0.51114 0.23214 0.51115 0.23211 0.51467 0.25239 0.51467 0.25236 0.51434 0.24820 0.51433 0.24819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl Cl O O O O N 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 -0.071478 -0.071421 -0.259774 -0.259939 -0.347224 -0.347531 -0.386426 -0.386512 -0.367937 -0.367614 -0.464634 -0.464441 -0.398460 -0.508520 -0.508370 0.209193 0.208892 0.586680 0.586571 0.365219 0.365369 -0.354657 -0.354638 -0.312771 -0.312609 -0.218874 -0.218869 -0.217968 -0.218031 -0.242422 -0.242352 0.237697 0.237902 0.244067 0.231459 0.243946 0.231426 0.419474 0.419532 0.318493 0.318495 0.305056 0.305166 0.307238 0.307280 0.256720 0.256745 0.232939 0.232971 0.237465 0.237481 0.00000 -7.23837496e-02 -1.69786584e+00 -2.42982184e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1840 -4.3155 -0.0618 4.3199 -184.1916 -202.5991 -177.6228 -0.5527 -15.3632 0.3220 3.9462 -14.4613 10.5150 -0.5527 -15.3632 0.3220 -25.7479 72.9479 9.8930 11.0766 -147.6102 2.1783 -1.9025 -8.1821 4.0319 15.9211 -17433.7697 -6112.2395 -2605.2703 227.8707 -319.4013 233.5545 -3.8251 160.2521 -37.6561 -3893.6795 -3251.9165 -1516.2914 -10.4714 -202.3808 59.0395 0 -2283.7215539 5.279E-9 8.447E-5 2.9339372,-10.7515963,7.8176591,-0.4108903,-11.4221646,0.2394291 C01 [X(C19H20Cl2N6O4)] -0.0723837 -1.6978658 -0.0242982 @ -0.000033197 0.000017060 -0.000054402 0.000031680 0.000009611 0.000050803 -0.000019873 -0.000059234 0.000049737 0.000059537 -0.000082163 0.000119482 0.000244103 0.000115457 0.000158654 -0.000254209 -0.000013785 -0.000185722 0.000385450 -0.000123053 0.000026308 -0.000323593 -0.000262732 0.000071730 -0.000066809 0.000182370 -0.000035458 0.000137039 0.000176733 0.000063128 0.000129643 0.000012598 -0.000022537 -0.000060023 -0.000035457 0.000044328 0.000006894 -0.000168905 -0.000005509 -0.000059237 -0.000028978 0.000068599 0.000030606 0.000043676 0.000021374 -0.000011941 0.000021576 -0.000136032 0.000043129 0.000109784 -0.000258589 0.000033084 -0.000047465 -0.000091712 -0.000036231 -0.000034764 0.000088604 -0.000172981 -0.000226873 -0.000016102 0.000018662 -0.000006530 0.000009610 0.000065273 -0.000020227 0.000053286 -0.000072276 -0.000019435 -0.000053749 0.000008093 -0.000020155 0.000079703 -0.000001085 -0.000026551 -0.000087867 -0.000078650 0.000055627 -0.000091409 0.000082742 0.000045929 0.000089178 0.000007388 -0.000001657 -0.000005612 -0.000003971 -0.000000308 0.000003327 0.000008937 -0.000002335 0.000059518 -0.000009676 -0.000003175 -0.000065118 0.000015229 0.000064551 -0.000038360 -0.000022350 0.000058787 0.000066030 -0.000001400 -0.000006516 0.000002044 -0.000019425 0.000011095 -0.000000520 0.000011241 -0.000007010 0.000002858 -0.000007385 -0.000014058 0.000010913 0.000006226 0.000163907 0.000015440 -0.000107010 0.000128136 0.000003083 0.000018423 -0.000000920 -0.000002666 0.000000547 -0.000013572 0.000004057 -0.000030774 0.000012038 -0.000001800 0.000043230 -0.000000859 -0.000006414 0.000008761 -0.000001226 -0.000012212 -0.000007624 0.000004854 0.000016551 0.000006783 -0.000005922 0.000016088 -0.000007737 -0.000006625 -0.000018076 0.000000498 0.000000183 0.000004492 0.000001346 -0.000005368 -0.000006551 -0.000005816 0.000007713 0.000008561 0.000008730 0.000004175 -0.000011066 447.1470999999997 AuxInfo=1/0/N:30,31,28,29,13,26,27,24,25,14,15,22,23,18,19,16,17,20,21,1,2,11,12,7,8,9,10,3,4,5,6/E:(1,2)(3,4)(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)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1,29.1,30.1,31.1/rA:51ClClO1O1O1O1NNNNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;;s13;s13;s3s7s14;s4s8s15;s11;s12;s5s9s11;s6s10s12;s1s18;s2s19;s18;s19;s22;s23;s24;s25;s26s28;s27s29;s13;s13;s14;s14;s15;s15;s7;s8;s9;s10;s11;s12;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000267260 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H20Cl2N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 447.1470999999997 0 1 AuxInfo=1/0/N:30,31,28,29,13,26,27,24,25,14,15,22,23,18,19,16,17,20,21,1,2,11,12,7,8,9,10,3,4,5,6/E:(1,2)(3,4)(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)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1,29.1,30.1,31.1/rA:51ClClO1O1O1O1NNNNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;;s13;s13;s3s7s14;s4s8s15;s11;s12;s5s9s11;s6s10s12;s1s18;s2s19;s18;s19;s22;s23;s24;s25;s26s28;s27s29;s13;s13;s14;s14;s15;s15;s7;s8;s9;s10;s11;s12;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30770.inp" -scrdir="/scratch/" chk=000267260-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 000267260 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 35 35 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000403 0.000089 0.037032 0.010864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.847094e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3285.7424190691 366 848 366 121 121 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C19H20Cl2N6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447.1470999999997 AuxInfo=1/0/N:30,31,28,29,13,26,27,24,25,14,15,22,23,18,19,16,17,20,21,1,2,11,12,7,8,9,10,3,4,5,6/E:(1,2)(3,4)(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)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1,29.1,30.1,31.1/rA:51ClClO1O1O1O1NNNNNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;;s13;s13;s3s7s14;s4s8s15;s11;s12;s5s9s11;s6s10s12;s1s18;s2s19;s18;s19;s22;s23;s24;s25;s26s28;s27s29;s13;s13;s14;s14;s15;s15;s7;s8;s9;s10;s11;s12;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1495759 0.0605865 0.0528438 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= 27495 NPrTT= 139310 LenC2= 20699 LenP2D= 60768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 7.03D-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= 326 326 326 327 327 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2283.01321691374 -2281.15018944487 1.863027468871 -2282.53734288037 -1.387153435505 -2283.62978001877 -1.092437138394 -2283.67741735030 -0.047637331531 -2283.71255700749 -0.035139657190 -2283.71857925961 -0.006022252122 -2283.72019554682 -0.001616287212 -2283.72104529969 -0.000849752867 -2283.72116276338 -0.000117463689 -2283.72118003337 -0.000017269991 -2283.72154067154 -0.000360638171 -2283.72155258991 -0.000011918369 -2283.72154699966 0.000005590246 -2283.72155458879 -0.000007589127 -2283.72155478275 -0.000000193960 -2283.72155479533 -0.000000012578 -2283.72155479591 -0.000000000584 -2283.72155479600 -0.000000000094 -2283.72155479593 0.000000000077 -2283.72155480 20 2.274724048261e+03 -1.194051155080e+04 4.096323528673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425512 IEndB= 425512 NGot= 402653184 MDV= 402378635 LenX= 402378635 LenY= 402244238 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652304 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= 610000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 5.82D+02 9.19D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 1.90D+02 2.76D+00. 153 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 9.24D-01 7.23D-02. 153 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 9.29D-04 2.19D-03. 126 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.15D-07 2.78D-05. 17 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.02D-11 2.57D-07. 3 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.71D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 758 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.325 0.065 252.689 -13.113 0.360 296.619 531.737 0.239 396.488 -1.016 1.009 612.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11967.200S Fri Mar 2 19:54:10 2018 -100.72674 -100.72667 -18.76535 -18.76519 -18.73614 -18.73611 -14.07392 -14.07383 -14.06505 -14.06492 -14.05030 -14.05012 -10.06059 -10.06045 -10.00238 -10.00229 -9.98395 -9.98388 -9.98170 -9.98162 -9.93237 -9.93231 -9.92343 -9.92336 -9.92302 -9.92295 -9.92023 -9.92016 -9.90549 -9.90545 -9.90399 -9.20567 -9.20560 -7.03105 -7.03099 -7.01806 -7.01799 -7.01741 -7.01734 -1.00139 -0.99860 -0.95734 -0.95622 -0.91004 -0.90762 -0.89594 -0.89448 -0.81993 -0.81899 -0.78031 -0.77770 -0.77180 -0.76801 -0.72645 -0.70014 -0.69588 -0.68363 -0.68252 -0.65654 -0.61928 -0.61217 -0.58294 -0.57524 -0.57005 -0.56341 -0.55857 -0.55140 -0.53772 -0.53001 -0.51992 -0.51448 -0.50561 -0.48920 -0.48839 -0.45467 -0.45245 -0.44916 -0.42814 -0.42759 -0.42388 -0.42207 -0.41852 -0.40975 -0.40929 -0.40838 -0.40097 -0.39915 -0.39330 -0.39083 -0.37685 -0.36696 -0.36648 -0.36092 -0.35613 -0.34752 -0.34665 -0.34245 -0.33112 -0.33075 -0.32986 -0.30727 -0.30684 -0.30653 -0.30647 -0.29761 -0.29588 -0.29581 -0.29542 -0.29171 -0.26618 -0.26077 -0.25049 -0.24532 -0.23847 -0.23823 -0.23136 -0.22494 -0.21314 -0.21159 -0.20509 -0.20428 -0.06258 -0.06215 -0.05598 -0.05592 -0.04052 -0.04046 -0.03196 -0.02710 -0.01136 -0.01102 0.02598 0.02817 0.07215 0.08424 0.08638 0.08689 0.08795 0.08984 0.09886 0.10668 0.11449 0.11512 0.11676 0.12256 0.12359 0.12886 0.12917 0.13376 0.14117 0.14343 0.15149 0.15571 0.15764 0.16105 0.17009 0.17307 0.17727 0.18668 0.19055 0.19911 0.19932 0.20201 0.20856 0.21497 0.21785 0.22336 0.22683 0.23534 0.23904 0.24323 0.24897 0.25479 0.26137 0.26545 0.26993 0.27957 0.28573 0.28719 0.29033 0.30368 0.30445 0.31153 0.31345 0.31786 0.32237 0.32244 0.32363 0.32447 0.33322 0.33699 0.34180 0.35044 0.35262 0.35330 0.35609 0.36058 0.36069 0.36381 0.36783 0.37449 0.37586 0.37847 0.37883 0.38215 0.38555 0.39204 0.39533 0.39846 0.40227 0.40284 0.40882 0.40901 0.41371 0.41554 0.42103 0.42255 0.43265 0.44299 0.44437 0.45486 0.46029 0.46886 0.47209 0.47314 0.48069 0.49147 0.49970 0.50512 0.51584 0.51931 0.52232 0.52559 0.53032 0.53841 0.54352 0.56315 0.58433 0.58954 0.59166 0.59174 0.59588 0.60396 0.60541 0.60767 0.61942 0.62177 0.62835 0.63866 0.66334 0.66754 0.67081 0.67977 0.68836 0.70912 0.71078 0.71645 0.72509 0.73435 0.73741 0.74752 0.76735 0.77653 0.78740 0.79742 0.79816 0.80964 0.81566 0.81937 0.82274 0.83831 0.84720 0.85466 0.86474 0.87325 0.88078 0.88153 0.89911 0.91115 0.91386 0.92009 0.92957 0.94931 0.96409 0.97224 0.97302 0.98680 0.99296 0.99804 1.01617 1.02121 1.03241 1.04087 1.06309 1.08721 1.09733 1.10464 1.11617 1.12203 1.13913 1.14533 1.15702 1.16721 1.17047 1.18495 1.19519 1.21092 1.21897 1.23734 1.25016 1.25717 1.32814 1.34318 1.36328 1.37465 1.40352 1.40515 1.44288 1.46149 1.46664 1.47603 1.49388 1.53305 1.71354 1.73327 1.73998 1.79586 5.85537 5.85544 5.89098 5.89111 5.91013 5.91029 8.82211 8.82757 22.25018 22.25696 22.37204 22.37415 22.40962 22.46831 22.52042 22.52147 22.55878 22.55887 22.59554 22.62685 22.62691 22.64109 22.65088 22.65103 22.66073 22.75491 22.75549 31.42937 31.43050 31.48083 31.48137 31.49623 31.50282 41.52674 41.55307 41.57005 41.58243 217.72616 217.73204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl Cl O O O O N 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 -0.071491 -0.071425 -0.259772 -0.259946 -0.347228 -0.347533 -0.386434 -0.386449 -0.367932 -0.367610 -0.464597 -0.464454 -0.398453 -0.508555 -0.508302 0.209199 0.208840 0.586647 0.586563 0.365206 0.365376 -0.354645 -0.354659 -0.312741 -0.312588 -0.218859 -0.218843 -0.217976 -0.218029 -0.242414 -0.242372 0.237700 0.237888 0.244083 0.231468 0.243919 0.231411 0.419476 0.419531 0.318485 0.318495 0.305056 0.305168 0.307210 0.307265 0.256718 0.256742 0.232940 0.232970 0.237464 0.237487 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 Cl Cl O O O O N N N N N N C C C C C C C C C C C C C C C C C C C -0.071491 -0.071425 -0.259772 -0.259946 -0.347228 -0.347533 0.033042 0.033082 -0.049447 -0.049115 -0.159541 -0.159286 0.077136 -0.033005 -0.032972 0.209199 0.208840 0.586647 0.586563 0.365206 0.365376 -0.354645 -0.354659 -0.005530 -0.005322 0.037859 0.037899 0.014963 0.014941 -0.004950 -0.004885 0.00000 -5.15584361e-03 -1.69955306e+00 4.58128004e-03 3.26325423e+02 6.45659436e-02 2.52688841e+02 -1.31129989e+01 3.60304300e-01 2.96618709e+02 -0.0006 0.0011 0.0019 2.0542 3.4462 7.6102 11.3386 16.2943 17.5514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3238 16.2449 17.5001 33.9471 43.1349 48.5421 61.7925 63.0290 65.9967 71.4711 91.5806 106.0850 111.3749 125.6940 144.8754 147.3283 155.5280 157.5597 163.6182 225.0036 228.4374 234.6844 253.5375 260.6028 267.6584 269.7962 271.8401 296.2072 342.0109 353.7353 372.6036 376.8701 417.8849 422.2275 422.4845 426.5493 430.8729 442.6011 443.0107 451.4194 452.7245 536.2611 536.3609 573.3013 575.7873 630.6518 633.1984 652.1620 652.3049 669.6350 675.9896 676.4097 701.4759 703.8504 719.1005 719.4730 737.9263 759.4722 759.9526 770.5765 773.1740 807.4308 825.3723 837.8548 849.8270 857.2851 869.1090 869.2569 912.3738 915.6966 947.3984 947.4762 956.8644 991.9973 992.0453 993.2913 994.2884 1000.0964 1008.3145 1012.4374 1029.5579 1039.1248 1040.2153 1069.5210 1121.5027 1127.0289 1127.8205 1134.5015 1170.5455 1171.3030 1175.8573 1178.9537 1226.8072 1227.0930 1243.7768 1245.0958 1250.4814 1284.9116 1299.9541 1311.2180 1311.8084 1330.0334 1348.2047 1353.2115 1373.6847 1375.5273 1428.4528 1429.5983 1453.7464 1457.9399 1458.1380 1471.3913 1471.9455 1474.6162 1476.6846 1528.3402 1531.7503 1534.2911 1538.0643 1581.8529 1582.2508 1608.2699 1611.3326 1619.2105 1621.5866 1642.1659 1650.9904 3005.3592 3005.5517 3014.2604 3062.2552 3068.8879 3083.1771 3143.3258 3143.3429 3148.1217 3160.2995 3160.3524 3169.4680 3178.0941 3178.1856 3197.7186 3197.8603 3470.5345 3470.7298 3506.4480 3506.8817 9.7320 7.4318 8.5480 6.5083 8.0500 8.1833 5.4458 6.3511 6.1441 5.6860 8.2887 7.3586 9.2665 6.7503 7.7416 6.0378 4.9660 5.0959 4.5002 3.5294 3.0658 2.5710 3.4286 3.3235 4.7963 3.9611 7.1715 5.5894 4.6468 4.8991 9.2606 10.6687 3.2204 5.9922 6.9126 2.5788 2.8152 2.8889 2.8125 4.9483 3.6726 3.3774 3.3794 5.7090 4.9546 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