Gaussian 09 GINC-KIMIK2034 CBGUSER 000200678 EM64L-G09RevD.01 4-Nov-2017 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 357.1254999999997 0 1 AuxInfo=1/0/N:24,25,19,23,16,17,20,21,7,8,10,11,13,14,9,15,12,22,18,6,2,1,5,3,4/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3/rA:48ClClOONCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s5;s5;s6;s4s10;s4s11;s9;s12;s12;s1s15;s15;s16;s17;s2s20s21;s18;s19;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3442.inp" -scrdir="/scratch/" chk=000200678.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200678 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 23 23 24 24 25 18 22 6 40 13 14 8 10 11 7 9 12 8 26 27 28 29 15 30 31 13 32 33 14 34 35 16 17 36 37 38 39 18 19 20 41 21 42 23 24 43 22 44 22 45 25 46 25 47 48 1.7322 1.7275 1.4397 0.9792 1.4422 1.4425 1.4991 1.5005 1.501 1.5446 1.5529 1.522 1.5382 1.1044 1.1103 1.1108 1.1158 1.4993 1.1104 1.1102 1.537 1.1099 1.1116 1.537 1.1112 1.111 1.4031 1.4033 1.1037 1.1043 1.1043 1.1038 1.4025 1.4059 1.3973 1.0892 1.397 1.096 1.397 1.3963 1.0905 1.3964 1.0892 1.3961 1.0897 1.3967 1.09 1.3997 1.0896 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 8 8 10 3 3 3 7 7 9 6 6 6 8 8 26 5 5 5 7 7 28 6 6 6 15 15 30 5 5 5 13 13 32 5 5 5 14 14 34 6 6 16 4 4 4 10 10 36 4 4 4 11 11 38 9 9 18 12 12 20 12 12 21 1 1 15 15 15 24 16 16 22 17 17 22 2 2 20 18 18 25 19 19 25 23 23 24 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 40 14 10 11 11 7 9 12 9 12 12 8 26 27 26 27 27 7 28 29 28 29 29 15 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 16 17 17 10 36 37 36 37 37 11 38 39 38 39 39 18 19 19 20 41 41 21 42 42 15 23 23 24 43 43 22 44 44 22 45 45 20 21 21 25 46 46 25 47 47 24 48 48 111.1811 112.2543 111.2125 110.6736 109.6488 108.4672 109.6244 104.887 109.9038 112.6743 111.113 111.142 110.6861 110.0932 110.5854 108.863 105.2963 108.7283 113.5685 109.3077 110.3254 108.5868 106.1994 112.5544 109.1509 109.7454 109.954 110.7941 104.3108 108.6427 108.4314 112.8972 109.8098 109.719 107.3029 108.6126 112.961 108.3559 109.7695 109.7006 107.3971 120.0764 120.0775 119.8406 110.5631 102.4026 108.9434 112.2955 111.7539 110.4606 110.641 108.9379 102.3954 111.7296 112.257 110.4619 122.2076 120.1736 117.6187 120.3657 120.3686 119.2655 120.4014 119.3591 120.2394 120.0581 117.5949 122.3469 120.7825 119.4669 119.7455 118.6656 120.7048 120.6296 118.6485 120.6231 120.7282 118.8932 119.0289 122.0779 118.9509 120.4018 120.647 120.3843 119.7555 119.8599 119.9158 119.9142 120.1697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 40 40 40 14 14 14 13 13 13 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 3 3 3 9 9 9 12 12 12 3 3 3 7 7 7 12 12 12 3 3 7 7 9 9 6 6 6 26 26 26 27 27 27 6 6 30 30 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 17 17 6 6 16 16 9 9 19 19 9 9 18 18 12 12 41 41 12 12 42 42 1 1 15 15 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 6 6 6 13 13 13 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 7 9 12 10 36 37 11 38 39 7 28 29 7 28 29 13 32 33 13 32 33 14 34 35 14 34 35 8 26 27 8 26 27 8 26 27 15 30 31 15 30 31 15 30 31 16 17 16 17 16 17 5 28 29 5 28 29 5 28 29 18 19 18 19 18 19 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 39 20 41 20 41 21 42 21 42 1 23 1 23 24 43 24 43 22 44 22 44 22 45 22 45 25 46 25 46 25 47 25 47 2 21 2 21 2 20 2 20 24 48 24 48 23 48 23 48 59.5865 -60.4225 -179.7953 -58.4377 -178.2647 64.7418 58.4122 -64.7843 178.2266 -81.2354 41.9977 160.3794 156.6257 -80.1412 38.2405 178.0919 58.7883 -59.9676 -59.1771 -178.4807 62.7634 -177.8594 60.115 -58.7471 59.0907 -62.935 178.2029 56.6846 179.9814 -64.0171 176.5192 -60.184 55.8174 -58.978 64.3188 -179.6797 -52.7299 -175.1017 71.1535 -171.8579 65.7703 -47.9744 62.7416 -59.6303 -173.375 -171.2691 9.5791 -53.4761 127.3721 70.3605 -108.7914 -164.2376 70.6056 -45.3987 72.4079 -52.7488 -168.7532 -42.8135 -167.9702 76.0254 92.0988 -88.0233 -145.9833 33.8946 -31.2016 148.6763 58.0608 171.7487 -63.4733 176.4977 -69.8145 54.9636 -65.7963 47.8916 172.6696 -57.9323 63.6325 -171.6363 66.0171 -172.4181 -47.6868 -176.1971 -54.6323 70.099 -179.3259 0.8426 -0.1721 179.9964 179.397 -0.4703 0.2432 -179.6242 -0.347 179.5826 179.7721 -0.2983 -179.6195 1.2055 0.2639 -178.9111 0.0349 -179.8921 179.8683 -0.0587 -0.1743 179.95 179.6919 -0.1838 -179.9705 -0.1508 0.0983 179.918 -0.0354 -179.8206 179.1373 -0.6479 179.9622 0.0337 -0.1107 179.9607 -179.8927 0.0357 -0.0171 179.9113 0.1417 179.9573 -179.6776 0.1381 -0.1729 -179.988 179.6121 -0.203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 288 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 48 48 48 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= 20910 NPrTT= 103877 LenC2= 17348 LenP2D= 52835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.40D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00332 0.00411 0.00494 0.00563 0.00589 0.00715 0.00746 0.01079 0.01159 0.01418 0.01540 0.01997 0.02050 0.02058 0.02077 0.02084 0.02091 0.02109 0.02112 0.02115 0.02119 0.02126 0.02130 0.02133 0.02134 0.02136 0.02139 0.03005 0.03091 0.03700 0.04048 0.04276 0.04449 0.04763 0.04908 0.05015 0.05378 0.05427 0.05471 0.05640 0.05674 0.06202 0.06270 0.07398 0.07711 0.08437 0.08512 0.08712 0.08880 0.09088 0.09216 0.09690 0.10811 0.11615 0.11719 0.12340 0.12759 0.13245 0.13458 0.14706 0.15475 0.15796 0.15962 0.16000 0.16001 0.16002 0.16003 0.16006 0.16010 0.16116 0.17242 0.17778 0.18629 0.18803 0.21480 0.21915 0.21951 0.22044 0.22403 0.22618 0.22788 0.23476 0.24023 0.24978 0.25024 0.25995 0.26378 0.27204 0.27588 0.28750 0.28827 0.29090 0.30326 0.31357 0.31499 0.31583 0.31996 0.32145 0.32400 0.32472 0.32493 0.32536 0.32576 0.32604 0.32653 0.32796 0.33127 0.33166 0.33212 0.33228 0.33280 0.33596 0.33884 0.34590 0.34762 0.34822 0.34854 0.34876 0.34909 0.34949 0.34959 0.38185 0.38250 0.39521 0.41601 0.41778 0.42045 0.42640 0.45259 0.45490 0.45623 0.45842 0.46123 0.46224 0.46624 0.48477 0.51463 RFO step: Lambda=-3.54687159D-08. 1 2 0.00036318 0.00000006 0.00000002 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 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 D125 D126 D127 D128 D129 D130 D131 D132 3.49471 3.45258 2.78466 1.87611 2.78136 2.78485 2.80554 2.80936 2.81061 2.94480 2.97946 2.90223 2.91292 2.09249 2.09432 2.11347 2.08966 2.86599 2.08801 2.09081 2.90584 2.08954 2.11767 2.90290 2.11582 2.09093 2.68121 2.67340 2.08389 2.10084 2.10042 2.08360 2.67345 2.68641 2.66755 2.07241 2.67192 2.06424 2.65773 2.66607 2.07078 2.66212 2.06704 2.65776 2.06736 2.67081 2.06661 2.67074 2.06907 2.06925 1.90279 1.90978 1.97748 1.94941 1.91691 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-0.00452 3.13626 -3.13888 0.00353 0.00036 -3.14042 -0.00245 3.14081 3.14117 0.00124 -0.00192 3.13800 3.14100 -0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.001736 0.000363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.413393e-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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 23 23 24 24 25 18 22 6 40 13 14 8 10 11 7 9 12 8 26 27 28 29 15 30 31 13 32 33 14 34 35 16 17 36 37 38 39 18 19 20 41 21 42 23 24 43 22 44 22 45 25 46 25 47 48 1.8493 1.827 1.4736 0.9928 1.4718 1.4737 1.4846 1.4867 1.4873 1.5583 1.5767 1.5358 1.5415 1.1073 1.1083 1.1184 1.1058 1.5166 1.1049 1.1064 1.5377 1.1057 1.1206 1.5361 1.1196 1.1065 1.4188 1.4147 1.1027 1.1117 1.1115 1.1026 1.4147 1.4216 1.4116 1.0967 1.4139 1.0923 1.4064 1.4108 1.0958 1.4087 1.0938 1.4064 1.094 1.4133 1.0936 1.4133 1.0949 1.095 -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 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 6 13 8 8 10 3 3 3 7 7 9 6 6 6 8 8 26 5 5 5 7 7 28 6 6 6 15 15 30 5 5 5 13 13 32 5 5 5 14 14 34 6 6 16 4 4 4 10 10 36 4 4 4 11 11 38 9 9 18 12 12 20 12 12 21 1 1 15 15 15 24 16 16 22 17 17 22 2 2 20 18 18 25 19 19 25 23 23 24 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 40 14 10 11 11 7 9 12 9 12 12 8 26 27 26 27 27 7 28 29 28 29 29 15 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 16 17 17 10 36 37 36 37 37 11 38 39 38 39 39 18 19 19 20 41 41 21 42 42 15 23 23 24 43 43 22 44 44 22 45 45 20 21 21 25 46 46 25 47 47 24 48 48 109.022 109.4225 113.3013 111.6928 109.8307 108.951 110.2512 106.2401 108.333 112.3011 110.7444 113.0572 109.2503 108.2955 111.1917 107.8423 106.9723 112.2192 111.6839 107.7028 110.1121 107.6135 107.2695 114.655 107.8319 107.5066 109.498 109.8964 107.1695 110.0967 109.4914 111.2269 108.8137 109.1971 107.9565 110.088 111.5681 108.7829 108.9617 109.4551 107.9394 120.3039 120.9989 118.6909 111.4155 105.4693 109.6595 111.1544 109.3603 109.715 111.142 109.5932 105.489 109.5356 111.2631 109.7432 123.2424 120.7301 116.0275 121.1851 120.5092 118.3052 120.9649 118.5961 120.439 119.6028 116.6876 123.7084 121.8576 118.2576 119.884 118.6111 120.8972 120.4911 118.8723 120.6458 120.4818 118.969 119.3559 121.675 118.6064 120.3834 121.0101 120.0514 119.8306 120.1179 119.748 119.5615 120.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 40 40 40 14 14 14 13 13 13 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 3 3 3 9 9 9 12 12 12 3 3 3 7 7 7 12 12 12 3 3 7 7 9 9 6 6 6 26 26 26 27 27 27 6 6 30 30 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 17 17 6 6 16 16 9 9 19 19 9 9 18 18 12 12 41 41 12 12 42 42 1 1 15 15 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 6 6 6 13 13 13 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 7 9 12 10 36 37 11 38 39 7 28 29 7 28 29 13 32 33 13 32 33 14 34 35 14 34 35 8 26 27 8 26 27 8 26 27 15 30 31 15 30 31 15 30 31 16 17 16 17 16 17 5 28 29 5 28 29 5 28 29 18 19 18 19 18 19 4 36 37 4 36 37 4 36 37 4 38 39 4 38 39 4 38 39 20 41 20 41 21 42 21 42 1 23 1 23 24 43 24 43 22 44 22 44 22 45 22 45 25 46 25 46 25 47 25 47 2 21 2 21 2 20 2 20 24 48 24 48 23 48 23 74.4962 -44.2652 -164.3113 -57.7074 -178.4218 63.5077 57.9349 -63.2774 178.6415 -69.9451 54.2593 171.7931 165.3846 -70.411 47.1228 177.096 57.5067 -61.7235 -57.2319 -176.8212 63.9486 -175.8047 63.0914 -55.873 57.6105 -63.4934 177.5423 59.7865 -175.8258 -59.6503 179.7416 -55.8707 60.3048 -57.6283 66.7593 -177.0652 -48.6302 -170.8683 73.8782 -167.7684 69.9935 -45.26 68.6598 -53.5783 -168.8318 -172.6971 8.2286 -53.6798 127.2459 67.5776 -111.4967 -162.828 72.0988 -44.5134 73.8504 -51.2227 -167.835 -43.1305 -168.2037 75.184 91.759 -88.1358 -146.9112 33.1939 -29.4474 150.6577 57.9637 175.2845 -63.4257 177.9641 -64.715 56.5747 -64.4229 52.8979 174.1876 -58.525 62.721 -175.7656 64.1264 -174.6275 -53.1142 -178.0487 -56.8026 64.7108 -178.8323 1.4385 0.2632 -179.466 179.0078 -1.0047 -0.0811 179.9063 0.3094 179.8871 -179.7912 -0.2134 179.8567 0.1851 -0.0454 -179.717 -0.2112 -179.9296 179.5238 -0.1946 -0.1462 179.988 179.8666 0.0008 179.8962 -0.2221 0.3072 -179.8111 0.2017 -179.8706 179.8681 -0.2042 -179.9779 -0.0252 -0.2584 179.6943 -179.846 0.2015 0.0201 -179.9325 -0.1374 179.9555 179.9817 0.0746 -0.1063 179.7997 179.9661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 357.1254999999997 AuxInfo=1/0/N:24,25,19,23,16,17,20,21,7,8,10,11,13,14,9,15,12,22,18,6,2,1,5,3,4/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3/rA:48ClClOONCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s5;s5;s6;s4s10;s4s11;s9;s12;s12;s1s15;s15;s16;s17;s2s20s21;s18;s19;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.942812 0.000000 3.170993 6.547173 0.000000 9.149641 10.015993 6.953407 0.000000 6.472234 7.968788 4.124193 2.860084 0.000000 3.723001 6.025878 1.439701 6.666854 3.829769 0.000000 4.599627 6.780822 2.422275 5.236217 2.468634 1.544620 0.000000 5.614176 6.674364 2.881188 4.264215 1.499132 2.542777 1.538176 0.000000 3.077875 6.732947 2.446621 7.739484 4.981463 1.552896 2.535849 3.908811 0.000000 7.544996 8.056958 5.241966 2.449375 1.500474 4.596580 3.144623 2.475200 5.598021 0.000000 7.320864 8.538549 4.860891 2.450732 1.501044 4.913875 3.770339 2.467674 6.205747 2.453412 0.000000 4.873830 4.503941 2.348431 7.180394 4.479000 1.522001 2.552421 3.028043 2.535879 5.023974 5.430614 0.000000 8.537924 9.543270 6.496855 1.442169 2.467454 5.957192 4.442279 3.816417 6.851352 1.537024 2.870945 6.523454 0.000000 8.346024 9.943035 6.201122 1.442493 2.467394 6.199701 4.894812 3.811388 7.345058 2.869586 1.536957 6.834047 2.395067 0.000000 2.720493 6.680419 2.881317 9.097542 6.276951 2.538807 3.879543 5.071926 1.499323 6.993613 7.371639 3.048680 8.285836 8.600216 0.000000 5.976235 3.989609 3.672089 7.276267 4.833266 2.534903 3.066207 3.555922 3.184999 4.955152 5.902808 1.403124 6.471439 7.205622 3.828601 0.000000 5.190203 3.990200 2.610226 7.939952 5.287183 2.535032 3.682834 3.789539 3.529965 5.995520 5.943995 1.403259 7.484619 7.444208 3.542889 2.428445 0.000000 1.732214 7.721150 3.189935 9.741339 6.922779 3.415992 4.697580 5.792874 2.540931 7.834773 7.880755 4.122332 9.034121 9.073653 1.402458 5.107188 4.335669 0.000000 4.008990 5.899578 3.855798 9.950469 7.155627 3.355982 4.747073 5.845645 2.518631 7.720168 8.255354 3.229602 9.105620 9.553243 1.405906 3.687278 3.529809 2.402413 0.000000 7.129095 2.695416 4.767683 8.104231 5.870416 3.822724 4.390151 4.610190 4.455239 5.870908 6.778398 2.429662 7.384351 8.107280 4.823842 1.397261 2.807736 6.080339 4.336544 0.000000 6.480596 2.697004 4.002290 8.707455 6.250797 3.822822 4.843222 4.792998 4.709945 6.776272 6.813420 2.429946 8.290916 8.320216 4.599775 2.808403 1.396953 5.445081 4.203861 2.443270 0.000000 7.321949 1.727494 4.872320 8.764856 6.484134 4.298395 5.103736 5.116721 5.061387 6.701120 7.173258 2.776449 8.226363 8.605801 5.126398 2.402948 2.402196 6.202400 4.545466 1.396396 1.396075 0.000000 2.682195 8.075277 4.302100 11.063158 8.227913 4.647102 6.022014 7.034168 3.833236 9.161918 9.113638 5.084364 10.393485 10.352528 2.452583 6.039814 5.008987 1.397026 2.802458 6.809299 5.909247 6.731545 0.000000 4.502807 6.333652 4.810536 11.244563 8.420375 4.592659 6.053142 7.071128 3.806424 9.057878 9.436521 4.375337 10.451346 10.773752 2.436259 4.878835 4.313811 2.770983 1.396256 5.288585 4.770429 5.222554 2.420673 0.000000 3.983858 7.437996 4.999991 11.755772 8.899653 5.127400 6.598730 7.596062 4.322974 9.708983 9.826736 5.184472 11.038318 11.140020 2.823722 5.938268 4.994983 2.406520 2.426019 6.462358 5.603592 6.294015 1.396667 1.399671 0.000000 5.307960 6.724796 3.386746 5.281133 2.827547 2.193355 1.104418 2.186395 2.787070 2.946021 4.270820 2.853064 4.255787 5.238890 4.221604 2.840833 4.171461 5.236954 4.905156 4.145986 5.154978 5.119375 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3.914533 8.110845 7.180849 8.062779 1.093602 3.443269 2.187705 7.364439 6.632791 8.401665 7.486548 5.539493 4.809791 9.358463 10.377437 10.433740 9.430171 11.752319 10.653203 10.688574 11.811442 4.578344 7.579398 5.651473 5.010328 8.986537 7.454872 0.000000 5.731456 6.479625 5.760693 12.181708 9.345508 5.487741 6.941862 7.969918 4.727814 9.879752 10.373779 5.108465 11.318454 11.743483 3.460515 5.441763 4.986030 3.882846 2.173945 5.652329 5.213654 5.531335 3.438567 1.094902 2.179255 7.058479 7.390684 7.940415 7.906117 4.775866 5.544148 9.329073 9.987881 10.513726 10.200814 11.863045 11.379322 11.810765 12.552042 6.041158 5.915209 5.137602 2.501453 6.246335 5.527224 4.353124 0.000000 4.954228 8.526224 6.068998 12.997521 10.098659 6.302629 7.769860 8.815639 5.480461 10.866004 11.065788 6.398525 12.184771 12.356232 3.963934 7.148408 6.164688 3.418273 3.442835 7.634629 6.717108 7.420572 2.173379 2.185447 1.095000 8.139204 7.917702 9.058516 8.528087 5.934001 5.956340 10.351987 11.185942 11.400577 10.696389 12.868517 12.051051 12.226107 13.146976 6.018191 7.613858 5.867211 4.348643 8.394717 6.866100 2.517018 2.521592 0.000000 0.1893260 0.1153410 0.0775797 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= 284 286 287 287 287 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20910 NPrTT= 103877 LenC2= 17218 LenP2D= 52205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 283 283 283 283 286 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1899.27723450224 -1899.37019177762 -0.092957275380 -1899.67843768320 -0.308245905579 -1899.69021816334 -0.011780480145 -1899.72595714472 -0.035738981380 -1899.72741332556 -0.001456180837 -1899.72751100510 -0.000097679538 -1899.72753874737 -0.000027742268 -1899.72759891020 -0.000060162837 -1899.72760550795 -0.000006597750 -1899.72760350737 0.000002000585 -1899.72760622625 -0.000002718883 -1899.72760628084 -0.000000054592 -1899.72760628233 -0.000000001482 -1899.72760628242 -0.000000000096 -1899.72760628247 -0.000000000044 -1899.72760628 16 1.893251025295e+03 -9.423486540026e+03 3.152693151647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 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. 6.15751335e-01 -4.75221566e-01 -4.78888156e-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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024561848 -0.039309086 0.011662983 0.010724928 0.044861845 0.003873810 0.003569599 -0.000676891 0.021347536 -0.017089724 0.009013823 0.000596205 -0.000445774 0.015801168 0.008894366 -0.005242663 -0.000923485 -0.009054479 -0.000848846 0.002716969 -0.001644817 -0.003453074 -0.011811879 0.000182886 -0.003363072 -0.002496943 -0.015320332 0.004103407 -0.011841059 -0.004861524 0.002640196 -0.011253954 -0.000782329 -0.002797075 -0.008678627 -0.001203060 -0.001793021 0.007462715 -0.007154112 -0.003071788 0.003701938 0.009935490 -0.003486363 -0.000055772 -0.006293779 -0.001742061 -0.001788401 -0.003402788 0.002283727 -0.007026169 0.009138073 0.017683607 0.022987826 -0.006323814 -0.000266904 0.003636938 -0.002279593 -0.002286741 0.001118441 -0.007348012 0.001755484 -0.000006433 0.004779287 -0.004601258 -0.020570961 -0.000990582 0.004090717 -0.005312501 0.004575673 0.007239649 0.009476350 -0.002478928 0.009284975 0.001480025 0.002423503 0.001060315 0.001766665 -0.001488462 0.001098903 0.001075124 0.003290273 -0.003085718 0.002400373 -0.000866580 -0.003370127 -0.000709220 -0.006411504 0.000420340 0.001989033 0.003357409 -0.001045635 0.001577864 0.004255355 -0.001923532 -0.000215341 0.001237526 -0.000651197 0.002888988 0.003626191 -0.000879897 0.003925781 -0.001293335 -0.000945032 0.000868717 -0.002320778 0.005112831 -0.001197011 -0.005327848 0.004562044 -0.003150044 -0.003752602 0.004105902 -0.004668732 0.002310356 0.004378647 -0.003952335 0.004731518 -0.000247853 -0.009450168 -0.002232440 -0.001920891 -0.001078701 -0.004153486 -0.001253321 0.001283567 -0.003015551 -0.001779646 0.001408037 -0.002324146 -0.000302480 0.002826502 -0.002078993 0.001332924 0.001801010 0.002143635 0.000559801 -0.002511506 0.001506372 0.002371184 0.002970268 -0.000922940 0.004076361 -0.000354745 0.001458368 0.044861845 0.008030644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1899.74702520581 -1899.74704238828 -0.000017182464 -1899.74704233118 0.000000057098 -1899.74704245490 -0.000000123719 -1899.74704246460 -0.000000009703 -1899.74704246754 -0.000000002942 -1899.74704246761 -0.000000000071 -1899.74704246771 -0.000000000102 -1899.74704247 8 1.892174466156e+03 -9.333175157586e+03 3.108039878029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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 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 -100.718578 -100.702697 -18.763613 -18.755015 -13.991602 -9.980434 -9.977039 -9.969220 -9.939881 -9.936918 -9.935415 -9.928516 -9.925007 -9.924912 -9.924887 -9.922560 -9.922027 -9.921492 -9.920963 -9.920246 -9.919925 -9.918141 -9.915937 -9.912649 -9.904147 -9.197576 -9.181720 -7.022752 -7.010090 -7.009461 -7.007416 -6.993794 -6.993455 -0.937970 -0.928335 -0.837143 -0.820280 -0.811372 -0.772065 -0.767036 -0.736450 -0.709076 -0.695589 -0.691608 -0.680057 -0.676430 -0.652730 -0.620945 -0.584627 -0.580500 -0.568658 -0.560365 -0.550532 -0.537388 -0.521555 -0.499919 -0.474288 -0.469701 -0.448379 -0.445941 -0.440070 -0.425580 -0.420575 -0.417098 -0.416455 -0.412961 -0.411212 -0.405588 -0.396172 -0.392519 -0.389815 -0.387603 -0.377950 -0.365092 -0.357908 -0.353033 -0.350119 -0.349004 -0.337284 -0.335536 -0.326875 -0.323108 -0.321038 -0.314645 -0.312483 -0.305093 -0.304125 -0.297329 -0.286072 -0.285959 -0.275808 -0.268265 -0.253261 -0.242192 -0.239733 -0.230742 -0.229969 -0.218256 -0.199582 -0.167420 -0.059919 -0.054327 -0.051135 -0.046289 -0.032995 -0.015307 0.045052 0.053669 0.072267 0.077633 0.081691 0.085763 0.093261 0.095834 0.104033 0.106282 0.108464 0.113626 0.121103 0.123397 0.126179 0.131313 0.133348 0.136699 0.141524 0.143198 0.150755 0.154922 0.156742 0.158355 0.162083 0.165964 0.167715 0.175018 0.184213 0.189428 0.191689 0.196336 0.199865 0.204966 0.210987 0.212397 0.215014 0.220539 0.234450 0.239500 0.243945 0.245060 0.250972 0.258560 0.260984 0.273482 0.276396 0.287573 0.293474 0.298441 0.301733 0.304696 0.315989 0.318135 0.322224 0.324530 0.329758 0.332464 0.340509 0.343250 0.345280 0.350075 0.355622 0.356736 0.363181 0.367453 0.372154 0.375443 0.377111 0.379063 0.382137 0.391295 0.398255 0.400335 0.403557 0.409165 0.411558 0.419610 0.426839 0.432574 0.434912 0.440831 0.456665 0.463548 0.464325 0.469190 0.479322 0.487215 0.498935 0.509782 0.515198 0.520140 0.529908 0.536174 0.549685 0.570734 0.580505 0.583000 0.601952 0.607182 0.613134 0.619923 0.621814 0.636791 0.646749 0.664273 0.668140 0.681406 0.688400 0.698467 0.711464 0.713648 0.729550 0.730045 0.736160 0.760337 0.767784 0.778164 0.792161 0.817378 0.840611 0.845565 0.855150 0.870840 0.886213 0.889672 0.908480 0.910710 0.916710 0.932526 0.936378 0.942922 0.950243 0.968313 0.973059 0.985630 0.990837 1.008855 1.012967 1.018498 1.051568 1.055736 1.065415 1.068181 1.076058 1.097288 1.100174 1.113329 1.120583 1.127653 1.139806 1.146873 1.155617 1.166092 1.176301 1.190329 1.203369 1.223216 1.233175 1.256979 1.269996 1.277625 1.314998 1.326013 1.363136 1.394575 1.453174 1.466918 1.499861 1.504444 1.579528 1.711265 1.808366 5.875510 5.882648 5.900068 5.906799 5.911073 5.943583 8.804507 8.848362 22.296733 22.330507 22.473972 22.514168 22.528353 22.554927 22.555830 22.569108 22.579387 22.603792 22.625939 22.640467 22.650733 22.654293 22.668502 22.683780 22.695608 22.700718 22.771712 22.774562 31.548956 41.526454 41.573692 217.705703 217.755226 137.016851 137.016901 29.117155 29.118347 22.049312 15.960658 15.955265 15.956577 15.954700 15.958483 15.958416 15.954588 15.956041 15.954647 15.953713 15.954331 15.954495 15.954665 15.955690 15.955250 15.957302 15.957379 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74383 1.22402 0.97477 1.00990 1.08564 0.93749 1.79581 1.78996 1.80173 0.22783 0.22846 0.22778 0.83432 0.75840 0.90600 0.83909 0.73890 0.96454 0.74383 1.22403 0.97455 1.01046 1.08705 0.92786 1.80160 1.78298 1.80300 0.22792 0.22887 0.22738 0.90302 0.67142 0.92554 0.96395 0.58918 0.96987 1.13232 0.85944 0.93914 0.93614 1.34316 1.03028 1.07283 0.53203 0.25715 0.37579 1.13243 0.85935 0.95015 0.90132 1.14942 1.31007 0.94086 0.38875 0.46277 0.15100 1.15943 0.83085 0.83105 0.76525 0.89866 1.20954 0.89382 0.06749 0.39875 0.03550 1.17451 0.81380 0.73666 0.56229 0.88795 0.85896 0.74212 0.03046 0.02062 -0.01277 1.17430 0.81407 0.72360 0.64143 0.85000 0.91528 0.89656 0.06161 0.22857 0.16228 1.17432 0.81413 0.72856 0.64967 0.79746 0.90666 0.92958 0.01028 0.19800 0.15607 1.17426 0.81405 0.71804 0.71688 0.85815 0.93108 0.89060 0.06445 0.31559 0.20413 1.17432 0.81419 0.73310 0.61307 0.88805 0.91215 0.83807 0.06905 0.17689 0.11016 1.17433 0.81418 0.73372 0.60678 0.86136 0.92152 0.85256 0.06732 0.18245 0.13069 1.17438 0.81385 0.75128 0.45187 0.79337 0.89344 0.90349 0.15918 -0.15098 -0.19118 1.17441 0.81415 0.74384 0.61732 0.83628 0.93732 0.81284 0.09885 0.17546 0.11612 1.17441 0.81414 0.74400 0.61591 0.88457 0.92594 0.77546 0.12480 0.16661 0.09512 1.17438 0.81387 0.75476 0.36147 0.90371 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0.27267 0.51594 0.27111 0.51206 0.29785 0.51217 0.29624 0.51588 0.27053 0.47926 0.17405 0.51661 0.25102 0.50893 0.19475 0.51435 0.23498 0.51199 0.23338 0.51162 0.23376 0.51145 0.23221 0.51491 0.25060 0.51459 0.24850 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 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.088486 -0.062482 -0.478277 -0.246113 -0.090325 0.185385 -0.467696 -0.364735 -0.687221 -0.329049 -0.344923 0.401306 -0.326579 -0.320953 0.668639 -0.406522 -0.371087 -0.354136 -0.379672 -0.236819 -0.210768 -0.114344 -0.240294 -0.236820 -0.230068 0.203682 0.225625 0.204016 0.244903 0.231602 0.249553 0.206685 0.189835 0.191298 0.213589 0.212951 0.190092 0.191590 0.213588 0.346687 0.232378 0.296324 0.250670 0.254623 0.254624 0.256335 0.234481 0.236909 0.00000 1.03001804e+00 -5.55401942e-01 -5.96494276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6180 -1.4117 -1.5161 3.3385 -170.5587 -175.0258 -153.6519 -2.2925 1.1624 -4.5336 -4.1466 -8.6136 12.7602 -2.2925 1.1624 -4.5336 259.3894 -87.9295 -10.3636 -28.5113 -24.1687 32.4703 -43.5359 3.9981 -6.4642 -7.4084 -11759.0199 -6260.1731 -899.7909 -273.3407 -14.1054 -196.0415 -198.0367 51.3094 -103.9130 -2749.4317 -1818.2343 -1090.3708 -123.5812 50.4401 14.7764 0 -1899.7470425 7.027E-9 1.347E-5 -3.0828741,-6.4040361,9.4869102,-1.7044303,0.8641928,-3.3705903 C01 [X(C20H23Cl2N1O2)] 1.030018 -0.5554019 -0.5964943 @ 0.000005494 0.000011412 -0.000007373 -0.000000531 0.000013879 -0.000007584 0.000021286 -0.000026386 0.000052368 -0.000015136 0.000004440 0.000009171 0.000024141 -0.000006080 0.000009609 -0.000015158 0.000062191 -0.000028612 -0.000016675 0.000009667 0.000024439 -0.000016349 -0.000001422 -0.000018737 -0.000008376 -0.000028214 -0.000027245 -0.000018829 0.000007343 0.000008530 0.000034390 0.000008572 -0.000018287 -0.000013762 -0.000028646 -0.000008005 0.000010284 -0.000003405 0.000009409 -0.000012620 -0.000008094 -0.000009457 0.000008558 -0.000004149 0.000023165 -0.000006968 -0.000034966 0.000006558 -0.000001139 -0.000006443 -0.000007780 -0.000031820 0.000003378 -0.000001532 0.000018553 0.000000127 -0.000009797 0.000003635 0.000035491 -0.000003145 0.000006601 0.000013413 0.000012248 -0.000011379 -0.000017062 -0.000018317 0.000012781 -0.000002609 0.000002334 0.000005881 0.000005691 -0.000003565 0.000005948 0.000017122 -0.000010436 -0.000009055 -0.000002191 -0.000002159 0.000004683 -0.000007627 -0.000002224 0.000003226 0.000007449 0.000007047 0.000009682 0.000002400 0.000016130 0.000000640 -0.000001909 -0.000008291 0.000001171 0.000010715 0.000005092 -0.000006592 -0.000003902 -0.000000555 -0.000001667 -0.000006958 -0.000005226 0.000003891 -0.000007060 0.000002149 0.000007893 0.000002159 0.000012286 -0.000004719 -0.000004384 0.000006064 -0.000001705 -0.000008875 0.000003559 0.000002553 -0.000009929 0.000013346 0.000004290 -0.000003034 0.000004660 0.000003107 0.000002628 0.000004056 -0.000001953 -0.000001494 -0.000000421 0.000002298 0.000001261 -0.000000450 0.000000243 -0.000001335 -0.000003390 -0.000002602 -0.000005330 0.000001031 -0.000003853 -0.000002029 -0.000012430 0.000001489 0.000009299 -0.000008890 -0.000003578 0.000001403 -0.000003131 0.000001746 0.000003495 -0.000006213 357.1254999999997 AuxInfo=1/0/N:24,25,19,23,16,17,20,21,7,8,10,11,13,14,9,15,12,22,18,6,2,1,5,3,4/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3/rA:48ClClOONCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s5;s5;s6;s4s10;s4s11;s9;s12;s12;s1s15;s15;s16;s17;s2s20s21;s18;s19;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000200678 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H23Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.1254999999997 0 1 AuxInfo=1/0/N:24,25,19,23,16,17,20,21,7,8,10,11,13,14,9,15,12,22,18,6,2,1,5,3,4/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3/rA:48ClClOONCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s5;s5;s6;s4s10;s4s11;s9;s12;s12;s1s15;s15;s16;s17;s2s20s21;s18;s19;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2978.inp" -scrdir="/scratch/" chk=000200678-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200678 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000242 0.000045 0.068676 0.024870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.912318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2433.2138244009 312 716 312 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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 0 357.1254999999997 AuxInfo=1/0/N:24,25,19,23,16,17,20,21,7,8,10,11,13,14,9,15,12,22,18,6,2,1,5,3,4/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3/rA:48ClClOONCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s5;s5;s6;s4s10;s4s11;s9;s12;s12;s1s15;s15;s16;s17;s2s20s21;s18;s19;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.370638 0.000000 3.324043 6.755536 0.000000 9.178234 10.205205 7.100069 0.000000 6.511806 8.115460 4.208241 2.912764 0.000000 3.842287 6.183601 1.473579 6.760682 3.882236 0.000000 4.618717 6.934747 2.468055 5.306550 2.512165 1.558322 0.000000 5.716892 6.836670 2.989530 4.314912 1.484628 2.585728 1.541452 0.000000 3.177841 6.883223 2.503135 7.806461 5.036386 1.576663 2.541623 3.944821 0.000000 7.395630 8.371641 5.289519 2.486677 1.486651 4.602419 3.101051 2.482010 5.527087 0.000000 7.530676 8.541437 5.021749 2.482838 1.487312 4.985192 3.822676 2.459385 6.301642 2.433604 0.000000 5.081207 4.647997 2.407473 7.272469 4.519678 1.535796 2.569709 3.067030 2.561226 5.107731 5.429466 0.000000 8.361922 9.842862 6.542486 1.471831 2.479042 5.987612 4.447563 3.827471 6.824261 1.537704 2.864272 6.613497 0.000000 8.473781 9.987210 6.326307 1.473677 2.478164 6.279657 4.968491 3.811370 7.453895 2.867450 1.536149 6.860156 2.404275 0.000000 2.829534 6.966241 2.947431 9.207652 6.366440 2.604030 3.919234 5.171484 1.516615 6.982320 7.520914 3.178442 8.290411 8.738991 0.000000 6.151691 4.107415 3.746483 7.352458 4.876878 2.563357 3.093561 3.582089 3.192771 5.064219 5.852081 1.418837 6.596061 7.210719 3.946425 0.000000 5.511958 4.113561 2.690699 8.055844 5.334912 2.568662 3.717635 3.855421 3.594916 6.121342 5.956862 1.414703 7.598807 7.466841 3.727686 2.437574 0.000000 1.849322 8.087735 3.288576 9.851200 7.014991 3.501288 4.737164 5.916995 2.579522 7.794266 8.087388 4.290890 8.991085 9.237926 1.414729 5.253836 4.599542 0.000000 4.127939 6.215838 3.914470 10.124904 7.296262 3.441937 4.838419 5.988427 2.554300 7.816109 8.413827 3.388761 9.216284 9.718595 1.421589 3.868796 3.710343 2.405698 0.000000 7.362070 2.795660 4.865279 8.191680 5.922717 3.869407 4.434021 4.655551 4.481056 6.039402 6.705682 2.465746 7.556938 8.093326 4.974816 1.411609 2.829154 6.276945 4.551294 0.000000 6.833951 2.799189 4.100696 8.831343 6.306434 3.872731 4.892827 4.868658 4.779548 6.955045 6.795478 2.461482 8.451737 8.321912 4.803659 2.823529 1.413921 5.738051 4.418402 2.458313 0.000000 7.634631 1.827028 4.981599 8.878980 6.545376 4.356616 5.160380 5.187089 5.117227 6.901907 7.120380 2.820972 8.416474 8.594693 5.317508 2.425215 2.428501 6.464201 4.776783 1.408731 1.406428 0.000000 2.781054 8.540639 4.400932 11.200719 8.341655 4.750667 6.083849 7.190682 3.886667 9.162638 9.345739 5.296975 10.377509 10.532127 2.487545 6.243216 5.331623 1.406413 2.821088 7.081438 6.288074 7.081521 0.000000 4.636566 6.754283 4.884859 11.444999 8.580522 4.698652 6.159757 7.246199 3.861419 9.179883 9.631183 4.575445 10.575616 10.960970 2.475582 5.105473 4.562227 2.787979 1.410824 5.574686 5.080049 5.547146 2.444819 0.000000 4.106051 7.925875 5.091092 11.939462 9.048084 5.241914 6.692876 7.777484 4.385462 9.786590 10.055367 5.409529 11.104265 11.334214 2.868947 6.173952 5.308570 2.424647 2.446394 6.770648 5.987857 6.669348 1.413333 1.413296 0.000000 5.256478 6.880563 3.422107 5.366544 2.903653 2.189127 1.107299 2.199137 2.725842 2.934204 4.310490 2.867153 4.312010 5.331069 4.208044 2.868064 4.202830 5.213044 4.968028 4.192261 5.204405 5.178394 6.560342 6.360744 7.049192 0.000000 4.122252 8.003810 2.693481 5.268902 2.617454 2.177366 1.108267 2.156663 2.749031 3.279096 3.953083 3.508257 4.350288 4.867897 4.094838 4.132030 4.573571 4.648838 5.238445 5.503026 5.844469 6.210017 6.037090 6.505442 6.846314 1.780680 0.000000 6.497128 5.952892 3.537064 4.574437 2.163775 2.943825 2.193736 1.118397 4.341382 2.732484 2.831551 2.843717 4.177319 4.242335 5.509212 3.050861 3.555725 6.423627 6.087577 3.887636 4.295419 4.419001 7.634239 7.344588 8.038497 2.494466 3.085096 0.000000 5.434690 6.939405 2.506755 4.833861 2.103646 2.682078 2.151843 1.105798 4.160037 3.409444 2.580373 3.180903 4.581386 4.007892 5.158567 4.042452 3.605204 5.711030 6.014075 5.041928 4.693425 5.295268 6.896413 7.148070 7.539628 3.079905 2.562058 1.791057 0.000000 4.161092 6.620115 3.430762 7.911047 5.292610 2.184875 2.831027 4.251743 1.104926 5.498823 6.632886 2.724325 6.825771 7.754426 2.153978 2.823474 3.936605 3.410356 2.696220 4.061561 4.908727 4.936916 4.597547 4.080580 4.859936 2.567735 3.209736 4.458940 4.698030 0.000000 2.697984 7.942826 2.840551 7.581200 4.926437 2.181633 2.619633 4.097395 1.106411 5.406133 6.248127 3.488432 6.534333 7.233319 2.160180 4.116665 4.530685 2.731357 3.413820 5.467823 5.789939 6.158402 4.116863 4.599557 4.882039 2.836723 2.366221 4.719956 4.330410 1.779542 0.000000 6.923044 8.346791 5.147086 3.428211 2.128326 4.250153 2.739994 2.717775 4.899528 1.105737 3.395096 4.866970 2.164220 3.854886 6.403601 4.720424 6.054412 7.265198 7.236408 5.805149 6.940966 6.815057 8.652728 8.626821 9.259850 2.272295 2.857542 3.031649 3.746391 4.747315 4.716129 0.000000 8.107975 7.759434 5.704373 2.777868 2.161552 4.923351 3.573938 2.783811 5.939840 1.120624 2.740496 5.091904 2.180268 3.310002 7.359099 4.830436 6.036458 8.298537 8.022966 5.586287 6.662556 6.448208 9.628908 9.386799 10.117622 3.284823 4.035871 2.563325 3.731542 5.794392 6.005799 1.800689 0.000000 8.245374 7.962210 5.451738 2.766283 2.165645 5.311513 4.256185 2.770938 6.713549 2.741481 1.119643 5.442335 3.300634 2.175107 7.908812 5.703264 5.870736 8.598285 8.647596 6.348164 6.496968 6.704667 9.821932 9.862707 10.401814 4.624420 4.635995 2.684204 2.954877 6.944143 6.821562 3.760614 2.571648 0.000000 7.158406 8.623692 4.639614 3.432067 2.120407 4.926624 4.009109 2.664987 6.303439 3.390145 1.106471 5.420276 3.855492 2.171696 7.371547 6.084852 5.742748 7.786456 8.302929 6.944488 6.641659 7.177290 8.970574 9.425782 9.730449 4.729972 4.066794 3.169351 2.303998 6.800470 6.255162 4.226861 3.752405 1.800289 0.000000 9.166493 10.196827 7.407206 2.061104 3.442980 6.698530 5.160494 4.660421 7.427722 2.191911 3.845810 7.231203 1.102747 3.332226 8.927906 7.015982 8.286908 9.715327 9.780394 7.896753 9.052083 8.860449 11.111017 11.168757 11.778414 4.813131 5.129741 4.852314 5.516020 7.281370 7.156207 2.547172 2.484685 4.084676 4.887439 0.000000 7.923780 10.511604 6.504466 2.122068 2.753421 6.046951 4.508450 4.119288 6.736881 2.175745 3.280499 6.904040 1.111717 2.680652 8.182328 7.024448 7.923078 8.746852 9.230252 8.116990 8.911193 8.980116 10.138249 10.564257 10.976206 4.459706 4.136408 4.712683 4.776768 6.825694 6.275634 2.471149 3.098888 3.992506 4.077232 1.810826 0.000000 8.041975 10.648052 6.277303 2.122667 2.749021 6.340926 5.033543 4.100475 7.388028 3.277333 2.176484 7.144058 2.678094 1.111497 8.645832 7.617374 7.789820 9.004287 9.742498 8.629566 8.781652 9.149203 10.297753 10.957564 11.212127 5.473656 4.688814 4.768962 4.209800 7.775989 7.016811 4.068291 3.995547 3.096370 2.484109 3.666254 2.472002 0.000000 9.341200 10.437758 7.080537 2.062835 3.443364 7.143209 5.919411 4.639952 8.400789 3.851295 2.191790 7.616694 3.331860 1.102592 9.633529 7.986406 8.082011 10.104971 10.581427 8.761923 8.847215 9.151742 11.358541 11.789159 12.149037 6.324092 5.872472 4.950646 4.692763 8.729582 8.227265 4.889000 4.098602 2.481953 2.557199 4.112106 3.667018 1.810833 0.000000 2.502706 7.706711 0.992796 7.263935 4.441255 2.027493 2.760175 3.459594 2.563145 5.535127 5.309105 3.267716 6.650083 6.460174 2.951866 4.528782 3.645649 2.946936 4.159177 5.730673 5.056231 5.923227 4.118063 5.062550 5.048841 3.716448 2.575953 4.209923 3.000419 3.613268 2.526895 5.323372 6.115413 5.907914 4.890936 7.541841 6.444247 6.239069 7.255324 0.000000 6.244476 4.955147 4.173058 7.006518 4.684883 2.776953 2.896296 3.602452 3.118545 4.599112 5.828571 2.189904 6.083148 7.047009 4.139451 1.096673 3.438839 5.483987 4.199466 2.159496 3.920017 3.412061 6.582217 5.534382 6.597302 2.295631 3.857879 3.174206 4.304447 2.473355 3.871705 4.070605 4.408605 5.751172 6.218142 6.389546 6.485147 7.418140 7.906363 4.800762 0.000000 5.034131 4.980175 2.261453 8.257427 5.484395 2.751877 3.968296 4.054146 3.787481 6.481522 6.001072 2.161924 7.881015 7.493198 3.729407 3.422575 1.092348 4.278495 3.913545 3.921431 2.181133 3.424506 4.924500 4.593552 5.059754 4.676509 4.632049 3.989224 3.523695 4.392365 4.589553 6.475916 6.529668 6.035531 5.594090 8.673095 8.103910 7.713130 8.066474 3.152403 4.337138 0.000000 4.995162 5.438493 4.246801 9.894077 7.153597 3.459928 4.734863 5.830267 2.736379 7.517008 8.285237 3.054322 8.966587 9.609201 2.167196 3.150783 3.513859 3.400201 1.095807 3.682769 4.002044 4.058875 3.916892 2.175267 3.438544 4.674167 5.314100 5.753009 6.002056 2.486542 3.728130 6.922725 7.592610 8.404363 8.290734 9.442449 9.092195 9.740763 10.470129 4.660275 3.456769 4.014689 0.000000 8.232667 2.923176 5.860592 8.501919 6.477829 4.747544 5.123870 5.350162 5.214981 6.357835 7.276043 3.459190 7.823302 8.578404 5.769931 2.185142 3.922960 7.128004 5.266660 1.093828 3.446677 2.178236 7.930785 6.275367 7.550673 4.677854 6.184973 4.513669 5.876564 4.608082 6.154964 6.074764 5.788187 6.844591 7.643585 8.016490 8.452494 9.172363 9.246884 6.688449 2.493443 5.015251 4.285320 0.000000 7.382324 2.929968 4.714286 9.569620 7.091033 4.752022 5.815921 5.677102 5.662929 7.841174 7.424199 3.453691 9.303914 8.959051 5.505425 3.917515 2.184705 6.271602 5.059901 3.447138 1.094000 2.176203 6.641388 5.479643 6.270157 6.221057 6.716218 5.127599 5.343455 5.886834 6.654322 7.906746 7.539248 7.089892 7.154261 9.945805 9.766458 9.426113 9.392003 5.645147 5.013957 2.524970 4.762101 4.346284 0.000000 2.878771 9.516124 5.008755 11.757117 8.939508 5.556396 6.809576 7.868114 4.754102 9.838081 9.885789 6.218709 10.973467 11.009782 3.468252 7.244077 6.191563 2.174812 3.914533 8.110845 7.180848 8.062778 1.093602 3.443269 2.187705 7.364438 6.632791 8.401665 7.486548 5.539492 4.809791 9.358463 10.377436 10.433740 9.430172 11.752318 10.653202 10.688573 11.811442 4.578343 7.579397 5.651474 5.010328 8.986537 7.454872 0.000000 5.731456 6.479625 5.760692 12.181708 9.345507 5.487741 6.941863 7.969918 4.727814 9.879753 10.373778 5.108465 11.318454 11.743483 3.460515 5.441763 4.986030 3.882846 2.173944 5.652330 5.213653 5.531334 3.438566 1.094902 2.179254 7.058480 7.390684 7.940415 7.906116 4.775866 5.544148 9.329073 9.987881 10.513727 10.200814 11.863044 11.379321 11.810766 12.552042 6.041157 5.915209 5.137602 2.501453 6.246336 5.527224 4.353124 0.000000 4.954228 8.526224 6.068998 12.997520 10.098658 6.302630 7.769861 8.815640 5.480462 10.866005 11.065788 6.398525 12.184771 12.356233 3.963934 7.148408 6.164688 3.418274 3.442835 7.634630 6.717107 7.420571 2.173379 2.185447 1.095000 8.139204 7.917703 9.058516 8.528087 5.934002 5.956340 10.351987 11.185942 11.400577 10.696390 12.868517 12.051051 12.226107 13.146977 6.018191 7.613858 5.867212 4.348643 8.394717 6.866100 2.517018 2.521591 0.000000 C20H23Cl2NO2 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 0 357.1254999999997 AuxInfo=1/0/N:24,25,19,23,16,17,20,21,7,8,10,11,13,14,9,15,12,22,18,6,2,1,5,3,4/E:(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3/rA:48ClClOONCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s5s7;s6;s5;s5;s6;s4s10;s4s11;s9;s12;s12;s1s15;s15;s16;s17;s2s20s21;s18;s19;s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1893260 0.1153410 0.0775797 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= 20910 NPrTT= 103877 LenC2= 17218 LenP2D= 52205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 283 283 283 287 288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1899.32981721415 -1899.40370780531 -0.073890591154 -1899.70119430737 -0.297486502061 -1899.71114834682 -0.009954039458 -1899.74510542140 -0.033957074576 -1899.74663322114 -0.001527799737 -1899.74673178306 -0.000098561924 -1899.74675487003 -0.000023086970 -1899.74697737890 -0.000222508871 -1899.74698286347 -0.000005484565 -1899.74697972063 0.000003142835 -1899.74698439997 -0.000004679332 -1899.74698449123 -0.000000091264 -1899.74698449321 -0.000000001981 -1899.74698449337 -0.000000000156 -1899.74698449338 -0.000000000010 -1899.74698449339 -0.000000000017 -1899.74698449 17 1.892174887580e+03 -9.333176057202e+03 3.108040360728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 939524096 MDV= 939323455 LenX= 939323455 LenY= 939225670 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523300 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= 710000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 4.27D+02 6.93D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 8.72D+01 1.59D+00. 144 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 5.03D-01 1.14D-01. 144 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 4.12D-04 1.65D-03. 96 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 8.66D-08 2.14D-05. 9 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 8.09D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 2.88D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 684 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.751 -21.083 273.126 15.461 15.721 185.622 398.919 -57.591 497.725 50.779 53.296 366.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8279.500S Sat Nov 4 23:13:08 2017 -100.71857 -100.70270 -18.76361 -18.75501 -13.99159 -9.98043 -9.97703 -9.96922 -9.93987 -9.93691 -9.93541 -9.92851 -9.92500 -9.92491 -9.92488 -9.92256 -9.92202 -9.92148 -9.92096 -9.92025 -9.91992 -9.91814 -9.91594 -9.91264 -9.90415 -9.19757 -9.18172 -7.02275 -7.01008 -7.00946 -7.00742 -6.99380 -6.99346 -0.93797 -0.92833 -0.83714 -0.82028 -0.81137 -0.77206 -0.76703 -0.73645 -0.70907 -0.69559 -0.69161 -0.68005 -0.67643 -0.65273 -0.62094 -0.58463 -0.58050 -0.56866 -0.56036 -0.55053 -0.53739 -0.52155 -0.49992 -0.47429 -0.46970 -0.44838 -0.44594 -0.44007 -0.42558 -0.42057 -0.41710 -0.41645 -0.41296 -0.41121 -0.40559 -0.39617 -0.39252 -0.38981 -0.38760 -0.37795 -0.36509 -0.35791 -0.35303 -0.35012 -0.34900 -0.33728 -0.33554 -0.32687 -0.32310 -0.32104 -0.31464 -0.31248 -0.30509 -0.30412 -0.29733 -0.28607 -0.28596 -0.27581 -0.26827 -0.25326 -0.24219 -0.23973 -0.23074 -0.22996 -0.21825 -0.19958 -0.16742 -0.05992 -0.05432 -0.05113 -0.04629 -0.03299 -0.01531 0.04505 0.05368 0.07227 0.07764 0.08169 0.08577 0.09327 0.09584 0.10404 0.10629 0.10847 0.11362 0.12110 0.12340 0.12618 0.13131 0.13335 0.13670 0.14153 0.14320 0.15075 0.15492 0.15674 0.15836 0.16209 0.16596 0.16772 0.17502 0.18421 0.18944 0.19169 0.19634 0.19986 0.20496 0.21099 0.21240 0.21501 0.22054 0.23446 0.23951 0.24394 0.24506 0.25100 0.25858 0.26099 0.27350 0.27641 0.28759 0.29349 0.29845 0.30174 0.30471 0.31598 0.31815 0.32221 0.32454 0.32976 0.33248 0.34051 0.34326 0.34529 0.35008 0.35562 0.35674 0.36319 0.36747 0.37216 0.37545 0.37713 0.37908 0.38214 0.39130 0.39827 0.40036 0.40356 0.40916 0.41155 0.41961 0.42685 0.43258 0.43493 0.44085 0.45667 0.46356 0.46434 0.46919 0.47933 0.48722 0.49895 0.50979 0.51521 0.52015 0.52991 0.53617 0.54970 0.57076 0.58050 0.58302 0.60196 0.60720 0.61314 0.61994 0.62181 0.63679 0.64676 0.66428 0.66816 0.68142 0.68840 0.69848 0.71147 0.71365 0.72955 0.73006 0.73615 0.76035 0.76779 0.77817 0.79214 0.81740 0.84063 0.84558 0.85516 0.87086 0.88622 0.88967 0.90849 0.91071 0.91672 0.93254 0.93637 0.94294 0.95026 0.96831 0.97306 0.98564 0.99083 1.00886 1.01296 1.01851 1.05157 1.05574 1.06543 1.06819 1.07607 1.09731 1.10019 1.11334 1.12059 1.12766 1.13981 1.14688 1.15561 1.16609 1.17630 1.19033 1.20339 1.22321 1.23319 1.25700 1.27003 1.27763 1.31500 1.32602 1.36314 1.39458 1.45318 1.46693 1.49985 1.50446 1.57955 1.71125 1.80836 5.87551 5.88264 5.90009 5.90678 5.91106 5.94359 8.80450 8.84837 22.29674 22.33051 22.47397 22.51417 22.52836 22.55493 22.55583 22.56911 22.57939 22.60379 22.62594 22.64047 22.65074 22.65429 22.66850 22.68378 22.69561 22.70072 22.77172 22.77457 31.54897 41.52646 41.57370 217.70570 217.75523 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 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.088481 -0.062469 -0.478260 -0.246132 -0.090323 0.185387 -0.467694 -0.364693 -0.687424 -0.329008 -0.344925 0.401413 -0.326568 -0.320927 0.668818 -0.406609 -0.370937 -0.354248 -0.379740 -0.236836 -0.210757 -0.114344 -0.240204 -0.236842 -0.230090 0.203686 0.225609 0.203985 0.244900 0.231653 0.249574 0.206684 0.189843 0.191263 0.213575 0.212943 0.190078 0.191582 0.213590 0.346687 0.232349 0.296272 0.250680 0.254606 0.254623 0.256311 0.234486 0.236915 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 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C -0.088481 -0.062469 -0.131573 -0.246132 -0.090323 0.185387 -0.038399 0.084192 -0.206197 0.067519 0.059913 0.401413 0.076453 0.084244 0.668818 -0.174260 -0.074665 -0.354248 -0.129060 0.017769 0.043866 -0.114344 0.016107 -0.002356 0.006824 0.00000 -9.95875972e-01 -6.37180568e-01 5.71895770e-01 2.63750937e+02 -2.10834185e+01 2.73126340e+02 1.54611150e+01 1.57213073e+01 1.85622045e+02 -7.2415 -3.9411 -0.0013 -0.0008 0.0004 2.5921 15.4909 19.0094 21.7056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8197 18.8642 21.5803 35.3982 36.8033 50.7420 73.8569 86.2899 108.1539 135.7604 141.3057 158.2767 170.4432 196.6266 222.5521 236.7410 255.1688 271.0961 290.5940 296.8013 311.5607 340.0656 360.4148 385.2086 392.9270 407.6770 409.8465 418.9916 432.9426 438.4843 443.2190 466.3804 472.4550 495.4961 510.4374 564.1887 595.4486 600.0913 625.7292 642.6618 661.9457 712.6426 726.1052 739.6404 762.2243 771.3054 790.6902 808.2441 819.6985 825.8456 840.1228 842.2842 865.4520 869.9888 902.0198 947.6588 950.0103 956.1061 977.1768 987.7154 988.4759 998.9327 1009.9018 1017.0844 1027.9963 1038.1233 1052.0046 1054.3100 1067.7034 1072.6920 1077.0279 1094.8386 1104.5567 1112.5810 1122.5670 1130.6965 1152.3867 1162.5028 1170.6025 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