Gaussian 09 GINC-KIMIK2075 CBGUSER 000154984 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 361.6965999999997 0 1 AuxInfo=1/0/N:26,27,8,10,7,14,24,23,18,19,9,20,17,25,21,13,12,15,16,22,11,1,6,4,5,3,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:51ClOO1NN2NCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s4;s11;s11;s10;s5s12;s5s13;s12;s13;s15;s16;s2s17;s3s6s14;s19s21;s18;s1s20s24;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s17;s18;s19;s20;s23;s24;s6;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29357.inp" -scrdir="/scratch/" chk=000154984.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000154984 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 23 24 24 26 26 26 27 27 27 25 21 27 22 9 11 36 15 16 22 26 45 8 9 28 29 10 30 31 32 33 14 34 35 12 13 15 17 16 18 22 37 38 19 20 21 39 24 40 23 41 25 42 23 43 25 44 46 47 48 49 50 51 1.7207 1.36 1.4273 1.2281 1.443 1.3863 1.0115 1.347 1.3471 1.3873 1.4451 1.0158 1.5323 1.5263 1.0972 1.0976 1.5324 1.0962 1.0966 1.0958 1.0959 1.528 1.0973 1.0972 1.4162 1.4162 1.4051 1.4059 1.4051 1.4057 1.52 1.0968 1.0969 1.3923 1.3922 1.3917 1.0859 1.3917 1.0678 1.3971 1.0887 1.3971 1.0895 1.3889 1.0846 1.3889 1.0872 1.0927 1.0926 1.0925 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 21 9 9 11 15 22 22 26 8 8 8 9 9 28 7 7 7 10 10 30 4 4 4 7 7 32 8 8 8 14 14 34 4 4 12 11 11 15 11 11 16 10 10 10 22 22 37 5 5 12 5 5 13 12 12 21 13 13 24 15 15 23 16 16 25 2 2 17 3 3 6 19 19 21 18 18 25 1 1 20 6 6 6 46 46 47 2 2 2 49 49 50 2 4 4 4 5 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 12 12 12 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 26 26 26 26 26 26 27 27 27 27 27 27 27 11 36 36 16 26 45 45 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 14 34 35 34 35 35 12 13 13 15 17 17 16 18 18 22 37 38 37 38 38 12 19 19 13 20 20 21 39 39 24 40 40 23 41 41 25 42 42 17 23 23 6 14 14 21 43 43 25 44 44 20 24 24 46 47 48 47 48 48 49 50 51 50 51 51 117.1031 123.7341 117.0279 119.191 120.0928 123.1811 119.2237 117.5721 112.663 109.5466 109.0398 108.9499 109.5906 106.8849 111.1673 110.2503 109.7598 109.0037 109.3537 107.2156 110.7659 113.27 110.4455 101.9195 104.0891 115.559 112.3684 109.5136 109.5376 109.2936 109.4191 106.5375 120.953 120.9356 118.1114 119.0076 120.5497 120.4428 119.0102 120.5464 120.4433 113.7581 109.6362 109.6137 107.9913 107.9701 107.6809 121.8911 120.0611 118.0478 121.887 120.0563 118.0567 120.3778 122.6513 116.9665 120.3772 130.6316 107.6517 121.6611 119.7053 118.6336 121.6496 118.9413 119.409 120.254 120.2356 119.5104 125.212 123.2163 111.5604 119.9602 116.1532 123.8866 119.5075 119.7247 120.7189 119.9845 120.0498 119.9657 108.1822 108.3015 111.163 109.4437 109.738 109.9685 111.5291 107.1748 111.5263 107.0084 112.2454 107.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 21 21 21 11 11 11 36 36 36 9 9 36 36 16 16 15 15 26 26 45 45 22 22 22 45 45 45 9 9 9 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 34 34 34 35 35 35 4 4 13 13 4 4 12 12 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 10 10 37 37 38 38 5 5 12 12 5 5 13 13 12 12 39 39 13 13 40 40 15 15 41 41 16 16 42 42 2 2 17 17 18 18 44 44 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 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 14 14 14 14 14 14 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 24 24 24 24 21 21 27 27 27 9 9 9 9 9 9 11 11 11 11 15 15 16 16 22 22 22 22 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 25 17 23 49 50 51 7 32 33 7 32 33 12 13 12 13 12 19 13 20 3 14 3 14 46 47 48 46 47 48 10 30 31 10 30 31 10 30 31 4 32 33 4 32 33 4 32 33 14 34 35 14 34 35 14 34 35 22 37 38 22 37 38 22 37 38 15 17 15 17 16 18 16 18 5 19 5 19 21 39 21 39 5 20 5 20 24 40 24 40 3 6 3 6 3 6 23 41 23 41 25 42 25 42 2 23 2 23 25 44 25 44 21 43 21 43 1 24 1 24 19 43 19 43 1 20 1 20 179.9555 0.0125 63.1899 -179.9988 -63.1866 149.747 35.949 -95.4685 -32.7742 -146.5723 82.0102 -160.0673 20.0033 22.5053 -157.424 0.0007 -179.9985 -0.0007 179.9942 0.0042 178.8109 -178.2043 0.6024 -104.4791 136.9874 16.0732 73.7571 -44.7764 -165.6906 -177.3282 61.6711 -56.2163 -55.8832 -176.8839 65.2287 60.7691 -60.2317 -178.119 -60.2116 60.5766 -178.9192 178.005 -61.2069 59.2974 61.3792 -177.8326 -57.3284 -178.7204 -57.0586 59.4412 -56.9903 64.6715 -178.8287 59.9298 -178.4084 -61.9086 -179.7472 59.2312 -58.7691 58.4657 -62.556 179.4437 -57.8413 -178.863 63.1367 -179.9218 0.066 0.0094 179.9973 179.9218 -0.0648 -0.0094 -179.9961 -0.0052 179.994 -179.9931 0.0061 -179.9896 0.8079 -0.002 -179.2044 0.0052 -179.9897 179.9919 -0.0031 179.9855 14.9463 -0.0009 -165.0401 -1.1648 -179.9995 120.7722 -58.0625 -123.0579 58.1075 179.9962 -0.0014 -0.003 179.9995 -179.9966 0.0006 -0.0016 179.9956 -179.9489 -0.0054 -0.7024 179.2411 0.0096 -177.4634 168.145 -9.328 -0.0044 179.987 179.9932 -0.0154 179.9853 0.0103 -0.0119 -179.9869 179.952 -0.0387 0.0086 -179.9821 -179.9891 -0.0141 -2.5418 177.4332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 306 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= 23005 NPrTT= 116078 LenC2= 17771 LenP2D= 53628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.12D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00121 0.00146 0.00245 0.00282 0.00379 0.00508 0.00859 0.01324 0.01403 0.01559 0.01650 0.01857 0.01975 0.01988 0.02048 0.02087 0.02111 0.02130 0.02149 0.02155 0.02156 0.02168 0.02173 0.02186 0.02199 0.02204 0.02211 0.02218 0.02226 0.02253 0.02541 0.02815 0.03508 0.03551 0.03671 0.03829 0.04459 0.04717 0.04780 0.04827 0.05005 0.05461 0.05639 0.07463 0.07844 0.08366 0.08423 0.08563 0.09127 0.09142 0.10010 0.10712 0.11975 0.12259 0.12384 0.12861 0.12950 0.14404 0.15577 0.15647 0.15849 0.15899 0.15969 0.15992 0.15993 0.16014 0.16044 0.16142 0.16194 0.16520 0.16912 0.20381 0.21658 0.21762 0.21960 0.22096 0.22193 0.22397 0.22508 0.22865 0.22900 0.23689 0.24167 0.24600 0.24854 0.24955 0.25023 0.25143 0.25499 0.25843 0.26723 0.28219 0.29194 0.29601 0.29784 0.30188 0.30885 0.33174 0.33825 0.33919 0.33957 0.34009 0.34046 0.34063 0.34074 0.34110 0.34150 0.34209 0.34246 0.34279 0.34459 0.34475 0.34665 0.34867 0.34918 0.34965 0.35137 0.35309 0.35693 0.35801 0.37579 0.38844 0.39263 0.40298 0.40749 0.41691 0.41895 0.42062 0.43503 0.44378 0.44962 0.45291 0.45445 0.45725 0.46132 0.46492 0.46831 0.47096 0.47267 0.48246 0.49510 0.53382 0.53764 0.55462 0.69618 0.90586 RFO step: Lambda=-4.71969391D-08. 1 2 3 0.00218713 0.00000187 0.00000000 0.00000103 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.45248 2.65549 2.76880 2.39890 2.79364 2.62728 1.92953 2.59620 2.58290 2.62324 2.77387 1.92898 2.92103 2.92162 2.09403 2.09978 2.91687 2.09622 2.09757 2.08827 2.09770 2.91988 2.09065 2.09513 2.73979 2.71838 2.74947 2.70375 2.76592 2.72198 2.90084 2.09620 2.09417 2.71362 2.72621 2.64351 2.07061 2.63127 2.06331 2.62965 2.06757 2.61357 2.06471 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-0.00016 -0.00006 0.00000 0.00002 -0.00001 0.00000 0.00033 0.00023 0.00016 0.00005 -0.00003 -0.00005 -0.00012 -0.00014 3.45271 2.65547 2.76884 2.39896 2.79368 2.62724 1.92956 2.59630 2.58287 2.62319 2.77390 1.92897 2.92099 2.92170 2.09405 2.09978 2.91695 2.09621 2.09757 2.08825 2.09769 2.91999 2.09068 2.09507 2.73978 2.71833 2.74944 2.70368 2.76589 2.72199 2.90079 2.09618 2.09417 2.71358 2.72628 2.64354 2.07062 2.63128 2.06335 2.62969 2.06757 2.61352 2.06470 2.71270 2.06721 2.70200 2.06601 2.08973 2.08969 2.08236 2.09235 2.07835 2.09238 2.05865 2.23803 1.98319 2.01887 2.04301 2.13750 2.06944 2.07620 1.98787 1.91188 1.91569 1.88445 1.91043 1.84809 1.96202 1.91661 1.90209 1.90816 1.91958 1.85217 1.93220 1.89929 1.93802 1.91092 1.90409 1.87842 1.96565 1.92676 1.91685 1.88328 1.91107 1.85679 2.07120 2.15169 2.06023 2.06206 2.15043 2.07046 2.06212 2.16397 2.05565 1.95286 1.89801 1.93168 1.87403 1.93929 1.86440 2.16717 2.04804 2.06779 2.16684 2.03708 2.07894 2.11526 2.14243 2.02549 2.12898 2.09493 2.05814 2.12806 2.03590 2.11923 2.09112 2.04898 2.14281 2.01962 2.16147 2.10205 2.13507 2.13587 2.01212 2.08226 2.09199 2.10892 2.07353 2.11324 2.09629 2.09277 2.05645 2.13369 1.94409 1.94366 1.87130 1.90166 1.90146 1.90067 1.94485 1.83188 1.94529 1.91286 1.91442 1.91279 3.13908 0.00707 1.07165 3.14068 -1.07335 2.34356 0.24266 -1.82182 -0.46977 -2.57067 1.64804 -2.56854 0.58578 0.23916 -2.88971 0.05978 -3.10269 -0.00826 3.10559 -0.02276 3.10231 3.13039 -0.02772 -2.06948 2.08687 0.00929 1.06050 -1.06633 3.13928 3.11030 0.98185 -1.04015 -1.06065 3.09408 1.07208 0.96150 -1.16696 3.09423 -1.16817 0.92578 2.97730 2.98756 -1.20168 0.84984 0.98349 3.07745 -1.15422 -3.13934 -1.03305 1.00899 -1.00610 1.10020 -3.14094 1.02104 3.12734 -1.11381 2.99079 0.92364 -1.11926 0.85975 -1.20740 3.03289 -1.15429 3.06174 1.01884 3.09684 -0.02070 -0.05681 3.10884 -3.05178 0.14919 0.10246 -2.97975 -0.02723 3.13547 3.09143 -0.02906 -3.13192 0.01540 0.03384 -3.10203 -0.07368 3.09628 3.01227 -0.10095 -3.12976 0.06407 0.07100 -3.01834 -0.70092 2.45720 1.38042 -1.74464 -2.86982 0.28830 -3.11578 0.02828 0.00616 -3.13297 -3.05695 0.05985 0.05836 -3.10802 3.13573 -0.01509 -0.01121 3.12115 0.00348 -3.12108 3.09389 -0.03068 0.01288 -3.13620 -3.13130 0.00281 3.13422 0.01865 0.01880 -3.09677 3.12290 -0.01113 -0.00868 3.14048 3.11641 -0.05069 -0.04204 3.07404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.007510 0.002188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.210368e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 23 24 24 26 26 26 27 27 27 25 21 27 22 9 11 36 15 16 22 26 45 8 9 28 29 10 30 31 32 33 14 34 35 12 13 15 17 16 18 22 37 38 19 20 21 39 24 40 23 41 25 42 23 43 25 44 46 47 48 49 50 51 1.827 1.4052 1.4652 1.2694 1.4783 1.3903 1.0211 1.3738 1.3668 1.3882 1.4679 1.0208 1.5457 1.5461 1.1081 1.1112 1.5435 1.1093 1.11 1.1051 1.1101 1.5451 1.1063 1.1087 1.4498 1.4385 1.455 1.4308 1.4637 1.4404 1.5351 1.1093 1.1082 1.436 1.4426 1.3989 1.0957 1.3924 1.0919 1.3916 1.0941 1.383 1.0926 1.4355 1.0939 1.4298 1.0933 1.1058 1.1058 1.1019 1.1072 1.0998 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 21 9 9 11 15 22 22 26 8 8 8 9 9 28 7 7 7 10 10 30 4 4 4 7 7 32 8 8 8 14 14 34 4 4 12 11 11 15 11 11 16 10 10 10 22 22 37 5 5 12 5 5 13 12 12 21 13 13 24 15 15 23 16 16 25 2 2 17 3 3 6 19 19 21 18 18 25 1 1 20 6 6 6 46 46 47 2 2 2 49 49 50 2 4 4 4 5 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 12 12 12 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 26 26 26 26 26 26 27 27 27 27 27 27 27 11 36 36 16 26 45 45 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 14 34 35 34 35 35 12 13 13 15 17 17 16 18 18 22 37 38 37 38 38 12 19 19 13 20 20 21 39 39 24 40 40 23 41 41 25 42 42 17 23 23 6 14 14 21 43 43 25 44 44 20 24 24 46 47 48 47 48 48 49 50 51 50 51 51 117.9542 128.237 113.6327 115.6691 117.0565 122.4709 118.5691 118.9567 113.8973 109.5403 109.7627 107.9684 109.461 105.8893 112.4134 109.814 108.9787 109.3366 109.982 106.1208 110.6999 108.8251 111.0426 109.488 109.0947 107.6276 112.6274 110.3999 109.8273 107.9072 109.4959 106.3737 118.6637 123.2884 118.0441 118.1485 123.2124 118.6252 118.1473 123.9951 117.7741 111.8904 108.7534 110.6786 107.3633 111.1185 106.8202 124.1692 117.344 118.4764 124.1529 116.711 119.1174 121.1974 122.7505 116.0512 121.9848 120.0344 117.9164 121.9295 116.6471 121.4233 119.8163 117.3967 122.7708 115.7187 123.8407 120.4383 122.3324 122.3818 115.2787 119.3042 119.8646 120.8298 118.8078 121.076 120.1091 119.9092 117.83 122.2447 111.3878 111.3633 107.2187 108.9561 108.9469 108.8997 111.4318 104.9628 111.4574 109.5982 109.6857 109.5938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 21 21 21 11 11 11 36 36 36 9 9 36 36 16 16 15 15 26 26 45 45 22 22 22 45 45 45 9 9 9 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 34 34 34 35 35 35 4 4 13 13 4 4 12 12 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 10 10 37 37 38 38 5 5 12 12 5 5 13 13 12 12 39 39 13 13 40 40 15 15 41 41 16 16 42 42 2 2 17 17 18 18 44 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 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 14 14 14 14 14 14 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 24 24 24 21 21 27 27 27 9 9 9 9 9 9 11 11 11 11 15 15 16 16 22 22 22 22 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 17 23 49 50 51 7 32 33 7 32 33 12 13 12 13 12 19 13 20 3 14 3 14 46 47 48 46 47 48 10 30 31 10 30 31 10 30 31 4 32 33 4 32 33 4 32 33 14 34 35 14 34 35 14 34 35 22 37 38 22 37 38 22 37 38 15 17 15 17 16 18 16 18 5 19 5 19 21 39 21 39 5 20 5 20 24 40 24 40 3 6 3 6 3 6 23 41 23 41 25 42 25 42 2 23 2 23 25 44 25 44 21 43 21 43 1 24 1 24 19 43 19 43 1 20 1 179.8635 0.4222 61.3877 179.9356 -61.5086 134.3786 14.0068 -104.2848 -26.8423 -147.214 94.4943 -147.1911 33.5331 13.7091 -165.5668 3.4177 -177.7794 -0.4533 177.9533 -1.3268 177.7227 179.3433 -1.6072 -118.5788 119.564 0.5284 60.7487 -61.1086 179.8558 178.2501 56.2908 -59.559 -60.7328 177.3079 61.4582 55.1293 -66.83 177.3203 -66.9382 53.0374 170.5822 171.1721 -68.8523 48.6925 56.3467 176.3223 -66.1329 -179.8446 -59.1527 57.8355 -57.6147 63.0772 -179.9345 58.5344 179.2263 -63.7854 171.4251 52.9959 -64.0552 49.3147 -69.1145 173.8345 -66.0686 175.5022 58.4511 177.4705 -1.1538 -3.2154 178.1603 -174.878 8.5222 5.8419 -170.7579 -1.5824 179.6273 177.1063 -1.684 -179.4293 0.9184 1.9527 -177.6996 -4.2232 177.406 172.5909 -5.7799 -179.3227 3.6578 4.0658 -172.9537 -40.1585 140.7926 79.0938 -99.9552 -164.4328 16.5182 -178.5092 1.6261 0.364 -179.5007 -175.1496 3.4293 3.3411 -178.08 179.674 -0.8643 -0.6515 178.8102 0.1984 -178.8309 177.2783 -1.751 0.7408 -179.6941 -179.401 0.1642 179.5777 1.0677 1.0783 -177.4318 178.91 -0.6509 -0.5062 179.933 178.559 -2.9014 -2.402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.6965999999997 AuxInfo=1/0/N:26,27,8,10,7,14,24,23,18,19,9,20,17,25,21,13,12,15,16,22,11,1,6,4,5,3,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:51ClOO1NN2NCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s4;s11;s11;s10;s5s12;s5s13;s12;s13;s15;s16;s2s17;s3s6s14;s19s21;s18;s1s20s24;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s17;s18;s19;s20;s23;s24;s6;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1808192 0.0778305 0.0579919 -13.96508 -9.99458 -9.96503 -9.95817 -9.95402 -9.95142 -9.93852 -9.92917 -9.92623 -9.92440 -9.91189 -9.91176 -9.90664 -9.90398 -9.90312 -9.90221 -9.90186 -9.90174 -9.90055 -9.89666 -9.89538 -9.89086 -9.18129 -7.00648 -6.99331 -6.99257 -0.99929 -0.96172 -0.88840 -0.86282 -0.84876 -0.82225 -0.78645 -0.76388 -0.74786 -0.72678 -0.70340 -0.69833 -0.68039 -0.67734 -0.66081 -0.63600 -0.62557 -0.60160 -0.57371 -0.56268 -0.56031 -0.54758 -0.53744 -0.52614 -0.51108 -0.50109 -0.48417 -0.46128 -0.45450 -0.45154 -0.44456 -0.43814 -0.43361 -0.43242 -0.42592 -0.42243 -0.41204 -0.40755 -0.39921 -0.39128 -0.38943 -0.38382 -0.38013 -0.37334 -0.36383 -0.36114 -0.35651 -0.35215 -0.34938 -0.34100 -0.33463 -0.33156 -0.32809 -0.32145 -0.31468 -0.30829 -0.30563 -0.29559 -0.29339 -0.28978 -0.28276 -0.28253 -0.26466 -0.25398 -0.22748 -0.21835 -0.21436 -0.21048 -0.20272 -0.18388 -0.16116 -0.09180 -0.03642 -0.03053 -0.00901 0.00502 0.02755 0.03418 0.04134 0.04765 0.05021 0.06163 0.07877 0.08770 0.09419 0.10028 0.10538 0.11049 0.11547 0.11873 0.12665 0.13367 0.14246 0.14746 0.15102 0.15254 0.15426 0.15849 0.16282 0.16586 0.16952 0.17170 0.17281 0.17727 0.17951 0.18148 0.18385 0.18699 0.19536 0.20595 0.21042 0.21465 0.21699 0.21979 0.22405 0.22637 0.23073 0.23255 0.23417 0.23874 0.24917 0.25383 0.25542 0.25939 0.27230 0.27552 0.27875 0.28510 0.28832 0.29106 0.29366 0.29634 0.30133 0.31185 0.31424 0.31695 0.32031 0.32728 0.33107 0.33665 0.33998 0.34586 0.35146 0.35440 0.35786 0.36296 0.36958 0.37001 0.37950 0.38274 0.38925 0.39302 0.39730 0.39785 0.40522 0.40923 0.41145 0.42034 0.42266 0.42942 0.43381 0.43810 0.44478 0.45135 0.45447 0.45652 0.46588 0.47241 0.47888 0.48677 0.50016 0.50335 0.50782 0.51674 0.51802 0.53216 0.53506 0.54937 0.55660 0.56085 0.57125 0.57857 0.58354 0.59190 0.59514 0.61077 0.62234 0.63587 0.64747 0.65852 0.66963 0.68002 0.69011 0.69692 0.70492 0.71822 0.72584 0.73204 0.74009 0.74780 0.76910 0.78315 0.79785 0.79794 0.80027 0.81385 0.83494 0.83690 0.84409 0.85368 0.86445 0.87311 0.88127 0.88518 0.89249 0.91683 0.92164 0.93505 0.94159 0.96569 0.97901 0.98534 0.98918 1.00443 1.01665 1.02191 1.02601 1.02809 1.03634 1.04611 1.06086 1.06316 1.06651 1.08218 1.08717 1.09695 1.10099 1.11139 1.13106 1.14474 1.15134 1.15648 1.17104 1.17214 1.19122 1.20105 1.20914 1.23282 1.25602 1.27117 1.28497 1.28872 1.30629 1.35266 1.36721 1.37689 1.41485 1.46106 1.49633 1.49811 1.52943 1.54827 1.67546 1.82245 5.87886 5.91332 5.91457 8.87867 22.26759 22.44197 22.44632 22.51419 22.51856 22.52808 22.54862 22.57270 22.57947 22.59005 22.61391 22.63989 22.65239 22.68103 22.69033 22.70698 22.73661 22.74483 22.78599 22.83181 22.84478 31.48136 31.53727 31.61194 41.55425 41.56785 217.79752 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 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5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -4.4657 -3.7308 -0.7823 5.8714 -194.7126 -144.1829 -162.6827 5.6831 25.4277 6.0014 -27.5198 23.0098 4.5100 5.6831 25.4277 6.0014 -148.8713 -248.9090 19.4578 0.7724 -173.9494 -142.7326 -53.3716 -25.2202 7.2732 23.3398 -16009.5040 -5535.1706 -919.1432 99.5040 1274.3769 -599.3422 172.1886 155.5731 65.2113 -4026.1404 -2640.8106 -1295.5017 -14.1102 72.6944 -131.7279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.6965999999997 AuxInfo=1/0/N:26,27,8,10,7,14,24,23,18,19,9,20,17,25,21,13,12,15,16,22,11,1,6,4,5,3,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:51ClOO1NN2NCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s4;s11;s11;s10;s5s12;s5s13;s12;s13;s15;s16;s2s17;s3s6s14;s19s21;s18;s1s20s24;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s17;s18;s19;s20;s23;s24;s6;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1928426 0.0747070 0.0588988 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= 293 294 294 294 295 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 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= 23005 NPrTT= 116078 LenC2= 17838 LenP2D= 53539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 302 302 302 302 302 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1587.27284884468 -1587.44257071773 -0.169721873050 -1587.50570341354 -0.063132695805 -1586.78761328144 0.718090132098 -1587.72297344051 -0.935360159073 -1587.76639608171 -0.043422641194 -1587.78177310885 -0.015377027146 -1587.78995210335 -0.008178994494 -1587.79032464160 -0.000372538249 -1587.79034712807 -0.000022486478 -1587.79026281515 0.000084312924 -1587.79027539682 -0.000012581671 -1587.79026649125 0.000008905569 -1587.79027716544 -0.000010674187 -1587.79027783642 -0.000000670979 -1587.79027785431 -0.000000017890 -1587.79027785517 -0.000000000865 -1587.79027785532 -0.000000000146 -1587.79027785526 0.000000000057 -1587.79027786 19 1.583086052641e+03 -8.573900973539e+03 2.976280436942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75694100e+00 -1.46782335e+00 -3.07764784e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033319487 0.029838697 -0.013177839 -0.031403529 0.000658997 0.017576552 -0.030477645 0.025187372 0.036337732 0.014151327 -0.002606514 -0.011425077 0.032709791 -0.008619471 -0.019840352 0.004148849 0.009112949 0.006042728 -0.008109202 -0.011563412 -0.000311149 -0.007963189 0.003037408 0.004573748 -0.039866911 0.003216691 0.011506661 -0.000613790 -0.000949199 -0.001950547 -0.007333528 0.006269315 0.009806493 -0.027397034 0.003079177 0.019600727 -0.039754606 0.006438597 0.018402891 0.005126453 0.002894252 0.002045789 0.012124052 0.016148855 -0.002784212 -0.002846867 -0.016834316 -0.006145214 -0.013219467 -0.013231282 0.004683947 0.040073069 0.036904202 0.002934355 0.001593003 -0.035777534 -0.007943496 0.031771903 0.025270706 -0.012973026 -0.001322413 0.013347098 0.004068529 0.025700299 -0.026052558 -0.034748950 0.041445965 0.004026287 -0.022625103 -0.013132008 0.008064292 0.008749926 -0.008565126 -0.043059090 -0.007236499 -0.001651450 -0.005767487 -0.004495938 -0.009472890 -0.017625251 0.002105189 -0.000563204 0.006124702 0.001117367 -0.004265495 -0.002183090 0.008001493 0.003618940 -0.006922564 -0.001504891 0.003674828 0.002473684 -0.007477240 0.012066657 -0.000670512 0.000672286 0.009144922 0.011175493 -0.000514814 -0.002660113 -0.001285276 0.005405625 -0.002715142 0.005471012 0.000873296 -0.004982701 -0.005371720 0.001325734 0.003716404 -0.007253389 -0.001616774 0.004150917 0.001049013 -0.007243474 -0.005371454 0.001466557 0.002097720 -0.012147738 -0.007993588 0.004297904 0.004329828 0.002998503 -0.001754818 0.001528010 -0.003461403 -0.001384713 -0.002420779 -0.005594322 0.000302368 0.000535959 0.004927340 0.001204836 0.004144821 -0.000915917 -0.001519461 -0.010992333 -0.006625847 0.002403667 -0.007837005 0.001625045 -0.006404993 0.000366517 0.003620417 0.004013820 0.008392856 -0.003008548 -0.000868750 -0.005450936 0.000790631 0.003279218 0.004701698 -0.001845000 -0.007483273 0.043059090 0.014124346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1587.84673335704 -1587.84680924008 -0.000075883036 -1587.84680707708 0.000002162999 -1587.84681079728 -0.000003720202 -1587.84702656797 -0.000215770690 -1587.84703321466 -0.000006646686 -1587.84702422635 0.000008988305 -1587.84703391225 -0.000009685900 -1587.84703438467 -0.000000472417 -1587.84703438735 -0.000000002678 -1587.84703438753 -0.000000000185 -1587.84703438769 -0.000000000156 -1587.84703438763 0.000000000058 -1587.84703439 13 1.580951404465e+03 -8.511414351224e+03 2.946377086975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 402653184 MDV= 402435035 LenX= 402435035 LenY= 402328318 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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29.116527 29.117833 22.046129 22.046526 22.045319 15.958284 15.956239 15.955219 15.956218 15.958324 15.958668 15.953682 15.953407 15.958170 15.952866 15.953200 15.953933 15.954233 15.954498 15.957416 15.956326 15.953074 15.953805 15.952996 15.957987 15.957980 21.398088 20.479175 20.497398 20.497549 2.537535 2.448545 1.781546 1.833871 2.128744 1.958418 1.728531 1.860476 1.654703 1.615536 1.656257 1.594378 1.869754 1.673841 1.548659 1.717484 1.571797 1.622341 1.561185 1.661379 1.439295 1.559620 1.432171 1.405718 1.461242 1.607896 1.293048 1.326950 1.593906 1.355963 1.368885 1.156682 1.199186 1.354070 1.160340 1.449320 1.230327 1.311592 1.408986 1.310855 1.160626 1.296990 1.112969 1.515911 1.575118 1.357366 1.328693 1.323880 1.117382 1.678627 1.505183 1.455037 1.509942 1.351390 1.710902 1.320387 1.391096 1.389780 1.293266 1.199754 2.065787 1.701662 2.384944 1.478753 1.359767 1.620162 1.961509 1.634379 2.335154 1.908217 1.652073 1.552383 1.608423 1.481483 2.115716 2.637666 1.693534 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2.502108 2.192044 2.785444 2.690232 2.836916 2.784169 2.779840 2.514733 2.539846 2.123915 2.412089 2.381899 2.402206 2.683798 2.710009 2.717259 2.451792 2.531596 2.516518 2.693458 2.413348 2.598354 2.803883 2.796921 2.773845 2.714105 2.778018 2.779901 2.796378 2.791180 2.881714 2.668791 2.974393 2.952531 2.761993 2.888487 2.792649 2.692682 2.893687 2.890524 2.907853 2.723831 2.498805 2.598382 2.641681 2.663430 2.702913 2.795653 2.797145 2.635029 2.954967 3.221352 3.060823 2.684955 2.881097 2.773767 2.776327 2.825677 2.779915 2.771483 2.830301 2.732735 2.970116 2.844188 2.906612 3.465854 3.002399 2.841842 2.862275 3.140987 3.064029 2.941082 3.845028 3.879756 5.148038 5.377337 16.519519 16.515165 16.580117 34.862354 57.412491 57.409044 57.405842 57.403397 57.398493 57.410323 57.392244 57.401490 57.399519 57.408300 57.416927 57.395753 57.407081 57.383068 57.374335 57.404214 57.399322 57.402652 57.397150 57.384696 57.379237 80.074139 80.070969 80.067068 105.841299 105.845541 561.924801 1.580951404465D+03 PT31196.300S Fri Sep 1 01:59:29 2017 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22405 0.97432 1.00985 1.08714 0.92004 1.79294 1.79528 1.80087 0.22775 0.22746 0.22757 0.80270 0.83373 0.89863 0.73839 0.77781 0.92533 1.13220 0.85948 0.93817 0.88012 1.20502 0.98993 1.28189 0.38155 0.12618 0.44407 1.13245 0.85926 0.97099 0.83803 1.27534 1.05464 1.07847 0.39582 0.33999 0.29182 1.15902 0.83123 0.81160 0.72967 1.05465 0.97373 1.11580 0.26198 0.13264 0.32783 1.15958 0.83041 0.87232 0.74674 1.07211 0.94559 0.95904 0.24932 -0.11936 0.29240 1.15913 0.83121 0.82324 0.68906 0.96111 1.12286 1.04058 0.08888 0.39525 0.26125 1.17425 0.81411 0.72065 0.63639 0.86525 0.91830 0.89640 0.07239 0.23691 0.16230 1.17425 0.81420 0.72389 0.60206 0.87353 0.91440 0.88871 0.06665 0.16617 0.12899 1.17423 0.81416 0.72865 0.64019 0.90401 0.80402 0.95860 0.11132 0.06167 0.22193 1.17425 0.81422 0.72440 0.60723 0.86323 0.91950 0.89543 0.03990 0.18930 0.12516 1.17432 0.81373 0.76332 0.30394 0.84192 0.95497 0.79763 0.01090 -0.10260 0.13789 1.17418 0.81371 0.74989 0.40444 0.91286 0.92039 0.84669 -0.11925 -0.12155 0.13004 1.17418 0.81373 0.75183 0.39603 0.89588 0.92196 0.86528 0.02618 -0.11579 0.11440 1.17421 0.81413 0.72488 0.64135 0.87361 0.91875 0.91052 0.10882 0.21258 0.19850 1.17424 0.81373 0.76927 0.31407 0.87698 0.93574 0.83357 0.19086 -0.01638 0.19123 1.17425 0.81373 0.77039 0.29939 0.91069 0.90224 0.83001 0.04012 0.09159 0.18353 1.17422 0.81398 0.73888 0.55874 0.91359 0.90891 0.84786 0.18481 0.13649 0.25451 1.17428 0.81387 0.75338 0.51616 0.90333 0.92179 0.83025 0.09428 -0.02461 0.20127 1.17435 0.81392 0.75366 0.55489 0.90302 0.92414 0.80114 0.16021 0.05657 0.21100 1.17431 0.81394 0.75018 0.53595 0.91380 0.90527 0.82504 0.21143 -0.04388 0.21503 1.17435 0.81388 0.77516 0.27630 0.84054 0.89157 0.84883 0.03955 -0.10527 0.12318 1.17452 0.81410 0.78967 0.21026 0.91729 0.76617 0.81382 0.09223 0.12114 0.06175 1.17428 0.81402 0.74768 0.54780 0.88816 0.94898 0.82425 0.08651 0.15030 0.22573 1.17431 0.81396 0.74598 0.55149 0.87735 0.94837 0.82058 0.05242 0.22022 0.17045 1.17436 0.81392 0.75154 0.64045 0.84739 0.90245 0.85401 0.03781 -0.01692 0.18246 1.17419 0.81443 0.73471 0.68235 0.77990 0.96959 0.96525 0.07673 0.21745 0.20244 1.17427 0.81430 0.74868 0.67950 0.97944 0.72980 0.95867 0.22198 0.07322 0.18348 0.51668 0.26216 0.51976 0.27114 0.51908 0.28261 0.51876 0.28631 0.51614 0.22800 0.52373 0.25007 0.51604 0.26869 0.51619 0.26526 0.50151 0.19303 0.51487 0.25151 0.51498 0.25149 0.52014 0.26429 0.52767 0.22125 0.51600 0.21917 0.51181 0.20511 0.51960 0.22103 0.51837 0.22735 0.50052 0.18971 0.51731 0.25227 0.51726 0.26293 0.50837 0.22202 0.51671 0.25748 0.51635 0.23281 0.51685 0.25905 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 O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.007681 -0.238595 -0.236806 -0.398147 -0.008162 -0.372556 -0.496961 -0.352848 -0.418792 -0.352609 0.303988 0.288615 0.156315 -0.577358 -0.083333 -0.015951 -0.531986 -0.183998 -0.352903 -0.301065 0.321898 0.239055 -0.407711 -0.375149 -0.187460 -0.617051 -0.563339 0.221165 0.209092 0.198314 0.194929 0.255864 0.226206 0.215270 0.218541 0.305462 0.233618 0.233532 0.215571 0.251073 0.264832 0.283085 0.259374 0.254285 0.309771 0.230423 0.219804 0.269611 0.225810 0.250848 0.224107 0.00000 -13.97879 -9.99967 -9.97133 -9.96809 -9.96203 -9.95638 -9.94880 -9.94137 -9.93717 -9.92906 -9.92473 -9.92356 -9.91708 -9.91669 -9.91543 -9.91346 -9.91196 -9.91087 -9.90893 -9.90696 -9.90343 -9.89964 -9.17430 -6.99996 -6.98643 -6.98600 -0.97303 -0.94205 -0.87790 -0.85334 -0.84208 -0.79915 -0.77336 -0.75385 -0.74087 -0.72143 -0.69623 -0.69416 -0.67499 -0.67156 -0.65627 -0.63155 -0.62434 -0.59575 -0.57198 -0.56216 -0.54897 -0.54322 -0.53696 -0.52753 -0.50713 -0.49244 -0.47834 -0.45896 -0.44918 -0.44435 -0.43831 -0.43448 -0.42461 -0.42069 -0.41807 -0.41319 -0.40535 -0.40369 -0.39512 -0.39098 -0.38455 -0.38030 -0.37556 -0.37103 -0.36681 -0.36366 -0.35889 -0.34752 -0.34386 -0.33919 -0.33653 -0.32684 -0.32421 -0.31798 -0.31600 -0.31134 -0.30286 -0.30189 -0.29260 -0.28885 -0.28556 -0.27912 -0.26152 -0.25559 -0.22842 -0.22137 -0.21698 -0.20858 -0.20132 -0.19796 -0.16577 -0.09316 -0.04561 -0.03696 -0.01973 -0.00761 -0.00338 0.01756 0.03602 0.04261 0.04503 0.07147 0.08179 0.08574 0.09041 0.09071 0.09560 0.10132 0.10723 0.10887 0.11882 0.12451 0.12968 0.13599 0.14277 0.14350 0.14472 0.14913 0.15307 0.15471 0.16104 0.16383 0.16456 0.16729 0.16983 0.17221 0.17628 0.18067 0.18611 0.18916 0.19733 0.20078 0.20705 0.21401 0.21687 0.21996 0.22217 0.22581 0.23117 0.23339 0.23686 0.24037 0.24904 0.25322 0.26320 0.26865 0.27242 0.27602 0.28025 0.28128 0.28474 0.29067 0.29454 0.29876 0.30540 0.30728 0.31570 0.31801 0.32298 0.32521 0.33334 0.33669 0.34406 0.34800 0.34944 0.35630 0.35920 0.36097 0.36944 0.37314 0.37943 0.38367 0.38514 0.38900 0.39650 0.40008 0.40210 0.40914 0.41193 0.41896 0.42077 0.42673 0.43470 0.43721 0.44308 0.44936 0.45287 0.45683 0.46037 0.46702 0.48307 0.48960 0.49387 0.49658 0.50251 0.51325 0.51786 0.52391 0.52901 0.53617 0.55283 0.55436 0.56332 0.57325 0.58220 0.58971 0.60801 0.61495 0.62160 0.63783 0.64463 0.65277 0.66631 0.68145 0.68774 0.69654 0.70850 0.71481 0.73213 0.73575 0.75908 0.77434 0.78081 0.78145 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97457 1.01039 1.08726 0.92740 1.79199 1.79567 1.79991 0.22841 0.22793 0.22787 0.78345 0.83248 0.88346 0.77084 0.83099 0.92459 1.13232 0.85937 0.94443 0.90176 1.17912 0.99136 1.25963 0.38589 0.17010 0.44468 1.13251 0.85921 0.97227 0.85529 1.27072 1.03963 1.06914 0.43193 0.36688 0.28098 1.15908 0.83122 0.81171 0.75046 1.03961 0.96745 1.11099 0.25654 0.15177 0.33857 1.15974 0.83026 0.88188 0.78370 1.00562 0.93802 0.98336 0.23399 -0.05138 0.28714 1.15918 0.83120 0.82599 0.69924 0.96377 1.14449 0.99561 0.12127 0.44760 0.19464 1.17430 0.81418 0.72129 0.64901 0.85216 0.91626 0.88849 0.06940 0.23270 0.14473 1.17429 0.81423 0.72299 0.61846 0.86927 0.91328 0.87447 0.07271 0.17591 0.11438 1.17433 0.81421 0.73034 0.65557 0.87138 0.79808 0.95861 0.09580 0.08419 0.20415 1.17429 0.81425 0.72350 0.62094 0.86136 0.91722 0.88081 0.06698 0.18374 0.11303 1.17438 0.81382 0.76163 0.33925 0.84317 0.93070 0.79085 0.01719 -0.08870 0.11381 1.17428 0.81380 0.74466 0.46909 0.88242 0.90163 0.84262 -0.08981 -0.11419 0.08032 1.17427 0.81384 0.74510 0.45484 0.86357 0.90316 0.86204 0.00656 -0.08129 0.03840 1.17426 0.81417 0.72456 0.65558 0.86759 0.91402 0.89495 0.11406 0.20793 0.16823 1.17436 0.81380 0.76375 0.40485 0.84280 0.91400 0.82889 0.19958 -0.00784 0.18309 1.17438 0.81379 0.76436 0.41144 0.86960 0.87802 0.82950 0.07091 0.10004 0.16775 1.17426 0.81401 0.73893 0.57517 0.89297 0.90143 0.85554 0.17208 0.13028 0.24152 1.17436 0.81399 0.75204 0.54568 0.87404 0.89424 0.85142 0.11069 0.06516 0.20883 1.17440 0.81396 0.75448 0.56160 0.87875 0.90750 0.82046 0.14414 0.06430 0.20215 1.17436 0.81396 0.75200 0.54648 0.87324 0.89598 0.85446 0.20262 -0.01787 0.20763 1.17445 0.81391 0.77240 0.34604 0.80828 0.88217 0.83940 0.05647 -0.08136 0.10594 1.17459 0.81408 0.79037 0.24690 0.89441 0.74466 0.82354 0.07924 0.14491 0.02988 1.17433 0.81407 0.74740 0.55801 0.86388 0.94128 0.82763 0.09491 0.14736 0.18907 1.17435 0.81406 0.74778 0.55265 0.85728 0.93056 0.83525 0.06698 0.20242 0.11600 1.17451 0.81394 0.74883 0.67904 0.79169 0.88330 0.85589 0.07154 -0.02419 0.11242 1.17424 0.81445 0.73157 0.69464 0.76896 0.94124 0.98137 0.07764 0.19771 0.22521 1.17435 0.81431 0.74842 0.68751 0.97615 0.70273 0.95585 0.21857 0.06561 0.19265 0.51194 0.27249 0.51221 0.28009 0.51323 0.27967 0.51346 0.29081 0.51290 0.24412 0.51591 0.26557 0.50932 0.25180 0.51326 0.28794 0.50039 0.19705 0.50738 0.25585 0.51370 0.28134 0.51508 0.27107 0.52003 0.22791 0.51208 0.22292 0.50808 0.20404 0.51520 0.23750 0.51239 0.23416 0.49728 0.20073 0.51105 0.26366 0.51124 0.26333 0.50254 0.22005 0.51184 0.26546 0.51270 0.23978 0.51192 0.26644 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 O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.065073 -0.268673 -0.278562 -0.417393 -0.052333 -0.382992 -0.462520 -0.350010 -0.386669 -0.356126 0.303906 0.295180 0.219510 -0.535359 -0.117291 -0.079799 -0.496176 -0.290452 -0.321729 -0.302852 0.282296 0.257429 -0.357959 -0.297325 -0.106982 -0.607027 -0.536141 0.215572 0.207704 0.207105 0.195722 0.242987 0.218528 0.238887 0.198801 0.302558 0.236767 0.204959 0.213856 0.252060 0.264992 0.287887 0.247297 0.253457 0.301991 0.225287 0.225436 0.277408 0.222701 0.247520 0.221639 0.00000 -2.14343610e+00 -2.79344738e-01 -3.70912659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4481 -0.7100 -0.9428 5.5744 -189.2613 -141.7713 -163.0148 -18.2133 28.8677 7.9128 -24.5788 22.9112 1.6677 -18.2133 28.8677 7.9128 -268.7250 -227.1466 27.6082 -49.6407 -17.8031 -142.6378 -72.3186 -11.2606 28.7444 27.9367 -15489.4764 -5255.7749 -1246.5538 -1633.3174 1464.1938 -1107.9794 281.7083 232.1369 179.1422 -3838.3111 -2639.3325 -1279.6358 121.0625 113.1981 -382.6635 0 -1587.8470344 5.242E-9 1.639E-5 -18.2737735,17.0338954,1.2398781,-13.5411419,21.4624149,5.8830095 C01 [X(C21H24Cl1N3O2)] -2.1434361 -0.2793447 -0.3709127 @ 0.000027510 0.000025421 -0.000012700 0.000008064 0.000012599 0.000020494 -0.000001819 -0.000025384 0.000030029 0.000018445 -0.000001137 -0.000045780 0.000012935 0.000031362 -0.000009875 0.000008625 -0.000016623 0.000012484 -0.000014942 -0.000010609 -0.000015130 0.000028357 0.000011833 0.000014570 0.000016916 -0.000013785 0.000009582 -0.000018634 0.000028711 0.000034858 -0.000032217 0.000019688 0.000003287 -0.000002488 -0.000032897 0.000001610 0.000005522 -0.000014779 -0.000008321 -0.000024878 -0.000042904 -0.000007885 -0.000024890 -0.000027775 0.000017887 0.000002896 -0.000019810 -0.000000250 0.000008893 0.000031437 -0.000003332 -0.000009728 -0.000002646 0.000003522 0.000005998 0.000020498 -0.000003876 0.000022797 0.000029142 -0.000003561 0.000004275 -0.000019465 -0.000030945 0.000017729 0.000051923 -0.000064904 -0.000017362 -0.000004387 0.000018123 0.000002102 0.000020201 0.000004262 -0.000040466 -0.000053149 0.000018899 -0.000017121 0.000007150 -0.000006346 0.000001630 -0.000012130 -0.000011568 -0.000005631 0.000004013 0.000006299 -0.000000071 0.000000817 -0.000000088 -0.000011678 0.000000809 -0.000005051 -0.000000663 -0.000002025 -0.000001309 0.000014645 0.000003962 0.000004437 -0.000009600 0.000000288 0.000003215 0.000001439 -0.000013647 0.000002516 0.000012125 -0.000007770 -0.000016362 0.000004152 0.000003762 0.000018819 0.000010652 0.000011198 0.000004396 -0.000008694 0.000004345 0.000001811 0.000003449 -0.000001158 0.000013307 -0.000011327 -0.000005073 0.000012453 0.000001523 -0.000000208 -0.000000843 -0.000002158 0.000001313 0.000001017 0.000003631 0.000002909 -0.000006829 0.000002462 -0.000004868 -0.000000244 0.000002427 -0.000001896 0.000002129 0.000003078 0.000002317 0.000001589 -0.000001434 -0.000004039 -0.000000648 0.000002327 0.000004717 0.000002109 -0.000002306 -0.000000992 0.000000586 0.000002535 0.000007858 -0.000003671 0.000000968 0.000000886 -0.000004770 361.6965999999997 AuxInfo=1/0/N:26,27,8,10,7,14,24,23,18,19,9,20,17,25,21,13,12,15,16,22,11,1,6,4,5,3,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:51ClOO1NN2NCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s4;s11;s11;s10;s5s12;s5s13;s12;s13;s15;s16;s2s17;s3s6s14;s19s21;s18;s1s20s24;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s17;s18;s19;s20;s23;s24;s6;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000154984 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H24ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.6965999999997 0 1 AuxInfo=1/0/N:26,27,8,10,7,14,24,23,18,19,9,20,17,25,21,13,12,15,16,22,11,1,6,4,5,3,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:51ClOO1NN2NCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s4;s11;s11;s10;s5s12;s5s13;s12;s13;s15;s16;s2s17;s3s6s14;s19s21;s18;s1s20s24;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s17;s18;s19;s20;s23;s24;s6;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10538.inp" -scrdir="/scratch/" chk=000154984-Freq.chk nprocshared=8 mem=21GB #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 000154984 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000059 0.080660 0.023977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.569368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2396.2388710661 326 756 326 102 102 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 C21H24ClN3O2 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 0 361.6965999999997 AuxInfo=1/0/N:26,27,8,10,7,14,24,23,18,19,9,20,17,25,21,13,12,15,16,22,11,1,6,4,5,3,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.1/rA:51ClOO1NN2NCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s8;s4;s11;s11;s10;s5s12;s5s13;s12;s13;s15;s16;s2s17;s3s6s14;s19s21;s18;s1s20s24;s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s14;s17;s18;s19;s20;s23;s24;s6;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1928426 0.0747070 0.0588988 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= 23005 NPrTT= 116078 LenC2= 17838 LenP2D= 53539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 302 302 302 302 302 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1587.37875920214 -1587.52308877789 -0.144329575753 -1587.57008639196 -0.046997614071 -1586.99386804819 0.576218343777 -1587.79868564834 -0.804817600152 -1587.82494117744 -0.026255529103 -1587.83992586789 -0.014984690451 -1587.84634114271 -0.006415274821 -1587.84660920116 -0.000268058445 -1587.84662005871 -0.000010857555 -1587.84697752069 -0.000357461975 -1587.84697635440 0.000001166290 -1587.84697828842 -0.000001934020 -1587.84697833743 -0.000000049011 -1587.84697843926 -0.000000101831 -1587.84697845155 -0.000000012289 -1587.84697845305 -0.000000001505 -1587.84697845320 -0.000000000151 -1587.84697845321 -0.000000000011 -1587.84697845 19 1.580951533511e+03 -8.511414422165e+03 2.946377039135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350263. IVT= 342584 IEndB= 342584 NGot= 2818572288 MDV= 1397704754 LenX= 1397704754 LenY= 1397598037 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438022838. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 9.83D+02 2.07D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.67D+02 3.04D+00. 153 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.27D+00 1.25D-01. 153 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.19D-03 5.21D-03. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 3.31D-07 3.86D-05. 14 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 4.49D-11 4.30D-07. 2 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 7.83D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 727 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.638 88.644 343.671 43.571 -27.942 199.143 635.648 175.193 691.443 159.311 -96.432 430.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5374.600S Fri Sep 1 02:10:48 2017 -100.69527 -18.79779 -18.72901 -14.03135 -14.03119 -13.97879 -9.99968 -9.97134 -9.96810 -9.96202 -9.95637 -9.94880 -9.94136 -9.93718 -9.92906 -9.92472 -9.92357 -9.91708 -9.91670 -9.91542 -9.91345 -9.91196 -9.91087 -9.90894 -9.90695 -9.90342 -9.89964 -9.17429 -6.99996 -6.98643 -6.98600 -0.97303 -0.94205 -0.87790 -0.85334 -0.84208 -0.79915 -0.77337 -0.75384 -0.74087 -0.72143 -0.69623 -0.69415 -0.67499 -0.67156 -0.65627 -0.63155 -0.62434 -0.59575 -0.57198 -0.56216 -0.54897 -0.54322 -0.53696 -0.52753 -0.50713 -0.49244 -0.47833 -0.45896 -0.44918 -0.44435 -0.43831 -0.43448 -0.42461 -0.42069 -0.41808 -0.41319 -0.40535 -0.40369 -0.39512 -0.39099 -0.38455 -0.38030 -0.37556 -0.37104 -0.36681 -0.36366 -0.35889 -0.34752 -0.34386 -0.33919 -0.33653 -0.32684 -0.32421 -0.31798 -0.31600 -0.31134 -0.30286 -0.30188 -0.29260 -0.28885 -0.28556 -0.27912 -0.26152 -0.25559 -0.22842 -0.22138 -0.21698 -0.20858 -0.20133 -0.19796 -0.16577 -0.09316 -0.04562 -0.03696 -0.01973 -0.00760 -0.00338 0.01756 0.03602 0.04261 0.04503 0.07148 0.08179 0.08574 0.09041 0.09071 0.09559 0.10132 0.10722 0.10887 0.11882 0.12450 0.12968 0.13598 0.14277 0.14350 0.14473 0.14913 0.15308 0.15472 0.16104 0.16384 0.16456 0.16730 0.16981 0.17222 0.17629 0.18067 0.18612 0.18916 0.19732 0.20076 0.20703 0.21399 0.21687 0.21996 0.22215 0.22583 0.23118 0.23335 0.23687 0.24036 0.24901 0.25322 0.26321 0.26866 0.27244 0.27602 0.28025 0.28128 0.28473 0.29067 0.29453 0.29877 0.30540 0.30729 0.31567 0.31801 0.32297 0.32526 0.33338 0.33668 0.34406 0.34800 0.34943 0.35630 0.35920 0.36097 0.36946 0.37316 0.37944 0.38367 0.38513 0.38898 0.39650 0.40005 0.40211 0.40916 0.41193 0.41898 0.42075 0.42673 0.43469 0.43721 0.44308 0.44935 0.45291 0.45681 0.46033 0.46699 0.48309 0.48959 0.49385 0.49656 0.50250 0.51325 0.51784 0.52390 0.52899 0.53615 0.55282 0.55433 0.56331 0.57324 0.58221 0.58969 0.60801 0.61494 0.62158 0.63782 0.64463 0.65277 0.66630 0.68141 0.68773 0.69654 0.70850 0.71480 0.73215 0.73575 0.75908 0.77435 0.78082 0.78146 0.79614 0.80704 0.81773 0.82297 0.83407 0.84371 0.85011 0.85819 0.86392 0.87413 0.89479 0.89737 0.91151 0.92493 0.94020 0.95863 0.97337 0.97993 0.98417 0.99251 1.00267 1.00507 1.01003 1.02015 1.02348 1.03160 1.04027 1.05025 1.05443 1.06280 1.07677 1.08407 1.08901 1.10230 1.11665 1.12969 1.13468 1.14441 1.14577 1.15872 1.16661 1.19525 1.21401 1.22368 1.23699 1.24068 1.25711 1.27576 1.28420 1.34715 1.35378 1.37055 1.38245 1.44794 1.46931 1.48749 1.51401 1.53572 1.68914 1.78902 5.88263 5.91679 5.91937 8.81886 22.25484 22.42788 22.43554 22.50601 22.50816 22.51659 22.54044 22.55941 22.56593 22.57214 22.61077 22.62377 22.64179 22.65933 22.67184 22.69297 22.70736 22.73079 22.75854 22.78479 22.79515 31.46393 31.52469 31.59565 41.55452 41.56042 217.72112 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 O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.065051 -0.268667 -0.278496 -0.417434 -0.052346 -0.382971 -0.462413 -0.349871 -0.386601 -0.356068 0.303766 0.295204 0.219260 -0.535354 -0.117421 -0.079441 -0.496116 -0.290232 -0.321563 -0.302862 0.282096 0.257308 -0.357958 -0.297453 -0.106970 -0.607033 -0.536063 0.215536 0.207648 0.207063 0.195673 0.242970 0.218519 0.238861 0.198780 0.302601 0.236758 0.204935 0.213833 0.252017 0.264963 0.287862 0.247290 0.253489 0.301995 0.225290 0.225438 0.277413 0.222690 0.247515 0.221611 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C -0.065051 -0.268667 -0.278496 -0.114833 -0.052346 -0.080976 -0.039230 0.052865 0.074888 0.081573 0.303766 0.295204 0.219260 -0.093660 -0.117421 -0.079441 -0.282282 -0.038214 -0.056600 -0.015000 0.282096 0.257308 -0.110668 -0.043965 -0.106970 0.121107 0.155754 0.00000 2.14659911e+00 -1.89648811e-01 -4.07620156e-01 3.63638203e+02 8.86444210e+01 3.43671063e+02 4.35709369e+01 -2.79419310e+01 1.99143318e+02 -9.1127 -3.4720 -0.0011 -0.0009 0.0009 2.9764 9.5629 10.5461 21.9349 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 9.4210 10.2741 21.9007 32.1115 37.4422 50.9791 71.5504 80.9954 90.2182 102.8755 107.4779 111.3062 121.4655 129.3552 151.2415 179.2341 194.9783 212.1181 223.2608 231.4645 249.8901 259.8337 264.5928 283.3287 298.9732 307.7713 328.0794 349.6938 390.8545 398.0303 413.3792 431.0812 438.0813 460.7265 475.7464 512.7264 525.5158 537.4629 560.8158 563.7016 601.6741 604.2226 607.6844 637.3137 656.7180 666.3155 695.7268 701.4033 726.7547 731.3108 751.3444 767.7955 774.0040 802.1732 827.2097 831.8516 847.6455 863.4353 879.8005 889.8866 899.9551 902.5780 942.2457 947.4252 966.5063 982.8379 1008.7614 1014.5484 1043.7247 1058.8127 1068.9275 1070.2226 1085.3921 1110.9994 1111.1017 1121.9236 1123.1276 1131.9178 1136.1484 1145.9546 1159.5780 1171.5149 1207.1075 1213.0456 1215.4555 1220.4313 1242.9040 1254.4025 1262.2735 1264.1269 1286.2767 1289.8584 1296.5669 1319.3872 1320.7455 1345.9466 1355.1733 1363.2069 1375.1864 1395.8026 1416.1080 1416.5982 1429.3512 1437.2201 1444.1242 1447.1494 1455.7473 1461.0590 1469.0663 1469.2888 1473.0207 1475.4389 1485.4996 1487.2202 1488.0598 1507.2175 1513.6922 1521.8975 1547.7657 1551.3774 1603.1428 1623.7777 1634.4467 2949.3995 2958.0302 2961.4649 2964.1264 2969.9900 2977.8866 2982.6439 3002.7734 3021.1544 3029.7047 3046.4541 3050.6221 3057.3752 3058.6475 3108.0583 3125.3782 3130.4291 3151.5860 3162.2242 3173.3988 3180.9974 3185.8002 3541.7530 3559.1626 5.6633 5.7178 5.0030 3.2761 5.1134 4.5178 3.4552 3.6080 4.3288 1.7221 2.4942 1.4441 5.9514 3.0141 4.8226 3.4823 4.0464 2.7510 1.8726 2.7607 3.1397 5.3645 2.7362 3.9916 5.1324 3.7639 3.9831 3.7358 5.9908 5.2208 3.4242 3.8040 4.3407 2.5843 3.0755 2.0977 4.0577 4.0988 2.9258 1.4438 3.6332 2.7311 3.6884 6.8109 5.6225 5.8974 3.6902 5.2379 3.1211 1.1616 6.5139 1.7590 1.4137 1.8017 1.8815 4.5115 2.1551 3.0847 1.6116 1.4930 4.4889 2.4604 2.4785 1.8092 1.3407 2.1601 3.8383 3.3171 3.3182 2.1301 2.6499 2.4351 2.3281 1.4984 1.4704 1.4425 1.6149 2.0304 1.7495 1.6138 1.7083 1.5448 1.8202 1.6069 1.8659 1.4191 2.9298 1.4543 1.5089 1.2615 1.5725 1.5739 1.2193 2.0300 1.4832 1.3930 1.5678 1.6466 3.6410 5.6165 1.1819 3.5233 1.9311 1.4966 1.1078 2.2722 1.3048 1.2322 1.0623 1.0985 1.2419 1.6599 1.0997 1.1896 1.0460 3.6681 1.4631 6.5516 7.7102 3.2935 6.2175 6.2901 6.7240 1.0651 1.0623 1.0329 1.0632 1.0591 1.0350 1.0633 1.0956 1.0977 1.1006 1.0970 1.1042 1.1025 1.1029 1.0982 1.0994 1.0897 1.0868 1.0874 1.0972 1.0929 1.0960 1.0743 1.0777 0.0003 0.0004 0.0014 0.0020 0.0042 0.0069 0.0104 0.0139 0.0208 0.0107 0.0170 0.0105 0.0517 0.0297 0.0650 0.0659 0.0906 0.0729 0.0550 0.0871 0.1155 0.2134 0.1129 0.1888 0.2703 0.2101 0.2526 0.2692 0.5392 0.4873 0.3447 0.4165 0.4908 0.3232 0.4101 0.3249 0.6602 0.6976 0.5422 0.2703 0.7749 0.5875 0.8025 1.6299 1.4287 1.5426 1.0524 1.5182 0.9713 0.3660 2.1666 0.6109 0.4990 0.6831 0.7585 1.8394 0.9123 1.3549 0.7350 0.6966 2.1421 1.1809 1.2965 0.9568 0.7379 1.2294 2.3013 2.0117 2.1297 1.4070 1.7839 1.6433 1.6160 1.0897 1.0696 1.0698 1.2002 1.5327 1.3306 1.2487 1.3534 1.2492 1.5627 1.3932 1.6241 1.2453 2.6666 1.3483 1.4165 1.1877 1.5329 1.5428 1.2076 2.0821 1.5243 1.4868 1.6965 1.8028 4.0569 6.4471 1.3965 4.1658 2.3245 1.8214 1.3612 2.8036 1.6292 1.5497 1.3507 1.3972 1.5876 2.1290 1.4298 1.5503 1.3647 4.9096 1.9752 8.9406 10.8825 4.6703 9.4148 9.7714 10.5833 5.4587 5.4764 5.3374 5.5036 5.5044 5.4074 5.5733 5.8204 5.9032 5.9522 5.9987 6.0544 6.0720 6.0794 6.2504 6.3274 6.2916 6.3602 6.4067 6.5100 6.5157 6.5536 7.9401 8.0432 0.7282 0.7395 9.6844 1.1336 0.2466 1.4461 5.3439 2.2998 1.4112 0.0856 1.6338 0.8851 1.1453 0.6199 2.3693 4.3861 4.1666 0.3829 0.4680 1.3920 4.3345 6.1949 2.9056 0.8294 6.6922 3.0159 7.5019 4.4911 2.5943 2.0086 3.7118 16.0803 5.9332 19.7853 10.7891 33.7073 1.6271 32.8241 52.9668 87.0510 23.5391 12.3586 1.3841 7.4772 5.2049 3.0728 0.3445 1.8145 0.4860 10.3513 27.5998 18.7984 2.4865 35.9771 45.2457 14.3735 28.4230 2.9616 8.5079 24.7761 58.3003 10.3478 8.7265 16.2023 0.8302 20.8411 14.9242 52.0416 5.1769 31.5458 5.7213 4.6506 2.5701 1.7218 2.6669 4.0133 9.9553 44.3442 57.0277 38.8947 26.0953 27.6354 155.4165 14.6161 131.6689 19.7193 7.9516 31.1037 25.1954 7.5559 9.8931 9.4227 2.3207 15.3928 7.3703 11.0254 8.2130 35.6737 21.9034 41.3415 29.1207 36.8495 28.0529 33.0732 21.3392 100.0064 94.8662 46.8910 11.4699 11.0814 75.4666 21.1737 15.9914 51.4427 16.9666 156.3033 125.7770 126.8893 160.7166 40.6293 54.8493 148.9634 154.3653 35.3113 11.0335 102.4547 55.8386 9.7935 76.6711 54.8582 1.7802 17.2336 27.8761 16.5706 48.1881 25.8683 88.2712 1.9602 24.8420 12.8288 3.4933 0.0594 16.0555 0.3115 11.9961 22.8248 15.3594 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.03 0.08 -0.04 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