Gaussian 09 GINC-KIMIK2035 CBGUSER 000145805 EM64L-G09RevD.01 21-Jul-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 344.30189999999976 0 1 AuxInfo=1/0/N:20,21,22,10,13,14,25,26,23,24,17,12,8,6,15,18,7,19,9,16,11,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.4,24.1,25.1/rA:52SO1O1N4NCC3CC3CC3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s7;s4;s1s9;s7;s5;s5;s11;s3s9;s12s15;s16;s1s18;s13;s14;s15;s18;s19;s23;s24s25;s6;s6;s8;s8;s10;s10;s10;s12;s14;s14;s13;s13;s17;s20;s20;s21;s21;s21;s20;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2101.inp" -scrdir="/scratch/" chk=000145805.chk nprocshared=4 mem=7GB #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 000145805 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 32 16 16 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 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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 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 R54 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 11 19 4 16 6 7 10 8 13 14 8 27 28 9 12 29 30 11 16 31 32 33 15 17 34 20 37 38 21 35 36 17 22 18 39 19 23 24 40 41 45 42 43 44 46 47 48 25 49 26 50 26 51 52 1.7719 1.7719 1.3957 1.2282 1.5225 1.4605 1.5225 1.4574 1.4643 1.4641 1.5178 1.0975 1.0943 1.4061 1.3942 1.0977 1.0935 1.3973 1.4819 1.0946 1.0924 1.0965 1.4055 1.3887 1.0819 1.5192 1.0952 1.0978 1.5193 1.0957 1.0957 1.3947 1.4998 1.4819 1.0869 1.3973 1.4061 1.4055 1.0971 1.0933 1.0934 1.0959 1.0941 1.0955 1.0951 1.0952 1.0962 1.3941 1.0874 1.3948 1.0886 1.3886 1.0859 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 A96 A97 11 2 2 2 6 6 7 8 8 13 4 4 4 8 8 27 4 4 9 5 5 5 6 6 29 7 7 11 4 4 4 31 31 32 1 1 9 7 7 17 5 5 5 20 20 37 5 5 5 21 21 35 11 11 17 3 3 9 12 12 15 16 16 19 1 1 18 13 13 13 40 40 41 14 14 14 42 42 43 15 15 15 46 46 47 18 18 25 19 19 26 23 23 26 24 24 25 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 6 7 10 7 10 10 13 14 14 8 27 28 27 28 28 9 12 12 6 29 30 29 30 30 11 16 16 31 32 33 32 33 33 9 15 15 17 34 34 20 37 38 37 38 38 21 35 36 35 36 36 17 22 22 9 18 18 15 39 39 19 23 23 18 24 24 40 41 45 41 45 45 42 43 44 43 44 44 46 47 48 47 48 48 25 49 49 26 50 50 26 51 51 25 52 52 103.4066 105.6892 112.0419 105.6674 112.3654 108.2074 112.4116 110.6444 110.6472 110.2596 110.2596 107.706 106.7981 108.7401 110.4847 112.7978 123.4999 115.7808 120.7104 110.8683 109.1198 110.4328 107.956 112.1505 106.1312 119.6727 117.7483 122.579 110.2805 112.7387 107.4093 112.7501 109.5421 103.7576 124.1481 116.8731 118.9733 119.7927 126.7793 113.428 111.1799 112.036 109.369 110.6699 109.1146 104.2072 111.1886 114.2083 109.3092 110.6379 105.5363 105.4291 121.0677 122.4677 116.4645 118.9742 118.9699 122.0541 119.783 119.0408 121.1761 122.5842 117.7499 119.6659 124.1436 116.8761 118.9745 108.3288 113.558 113.7524 105.6789 105.7567 109.1524 109.5206 112.6244 111.7184 106.6071 107.2141 108.8897 110.8728 110.8475 111.885 109.986 106.5052 106.5696 120.7164 121.2729 118.0102 121.0675 120.7555 118.177 119.7917 120.0579 120.1504 119.7838 120.0547 120.1615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 19 19 11 11 2 2 2 7 7 7 10 10 10 2 2 6 6 10 10 2 2 2 6 6 6 7 7 7 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 4 4 4 27 27 27 28 28 28 4 4 12 12 4 4 9 9 7 7 16 16 7 7 11 11 1 1 9 9 7 7 34 34 5 5 5 37 37 37 38 38 38 5 5 5 35 35 35 36 36 36 11 11 22 22 11 11 11 17 17 17 3 3 9 9 16 16 23 23 16 16 19 19 1 1 18 18 18 18 49 49 19 19 50 50 23 23 51 51 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 11 11 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 22 22 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 15 18 24 8 27 28 8 27 28 8 27 28 9 12 9 12 9 12 31 32 33 31 32 33 31 32 33 6 29 30 6 29 30 20 37 38 20 37 38 21 35 36 21 35 36 5 29 30 5 29 30 5 29 30 11 16 11 16 17 34 17 34 1 15 1 15 3 18 3 18 17 22 17 22 15 39 15 39 40 41 45 40 41 45 40 41 45 42 43 44 42 43 44 42 43 44 12 39 12 39 46 47 48 46 47 48 19 23 19 23 1 24 1 24 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 -8.0054 172.863 8.0188 -172.8635 55.7315 -62.7798 175.8036 178.2171 59.7058 -61.7107 -57.0786 -175.5899 62.9936 -57.7372 121.1851 -176.5576 2.3647 61.087 -119.9907 -20.8757 106.1291 -140.1897 91.9489 -141.0462 -27.365 -143.3743 -16.3695 97.3118 159.3151 40.5413 -75.7512 -78.1778 163.0484 46.7559 62.7322 -172.8502 -57.8294 -60.0007 64.4168 179.4376 177.27 -56.6619 61.1525 -59.9987 66.0694 -176.1162 177.136 -63.3898 53.1783 -64.9878 54.4864 171.0545 59.3127 178.787 -64.645 178.7737 -1.2 -0.0976 179.9288 -178.8705 1.1066 0.0842 -179.9387 -179.1122 0.0024 0.8602 179.9747 7.9368 -171.5663 -172.036 8.4609 179.2853 -0.5744 0.1068 -179.7529 0.0247 179.9206 -179.9553 -0.0595 -176.3917 66.5424 -59.1129 58.4223 -58.6436 175.7012 -55.6801 -172.746 61.5987 -166.657 74.901 -48.024 65.3225 -53.1195 -176.0445 -48.2418 -166.6838 70.3912 -0.1211 179.9853 179.7467 -0.1469 -60.6788 61.776 -179.4192 119.4554 -118.0898 0.715 172.0501 -7.9361 -8.4467 171.567 -0.8874 -179.9878 179.0986 -0.0018 -179.9263 -0.1867 0.087 179.8267 -179.2699 0.6529 -0.1046 179.8182 -0.0665 179.9113 -179.8144 0.1634 0.1261 -179.9615 -179.7987 0.1137 -0.0395 -179.9518 179.9827 0.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 312 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 52 52 52 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= 22578 NPrTT= 113198 LenC2= 18468 LenP2D= 56028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.83D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00286 0.00386 0.00508 0.00511 0.00564 0.00775 0.00828 0.00845 0.00927 0.01264 0.01540 0.01624 0.01698 0.01798 0.01869 0.01905 0.02009 0.02019 0.02084 0.02089 0.02109 0.02181 0.02186 0.02190 0.02193 0.02203 0.02221 0.02902 0.03823 0.03919 0.04041 0.04219 0.04830 0.04857 0.05401 0.05442 0.05504 0.05579 0.05581 0.05704 0.05734 0.05758 0.05986 0.06223 0.07133 0.07230 0.08225 0.08614 0.09047 0.09584 0.10040 0.10105 0.11333 0.12070 0.12610 0.12992 0.13257 0.14721 0.15822 0.15898 0.15989 0.15991 0.15996 0.15999 0.16000 0.16001 0.16002 0.16006 0.16012 0.16018 0.16045 0.16104 0.16231 0.16519 0.17595 0.18789 0.19294 0.19448 0.21285 0.21609 0.21947 0.22183 0.22249 0.22414 0.22583 0.22830 0.23702 0.24090 0.24202 0.24770 0.25159 0.25307 0.26314 0.27193 0.27828 0.28186 0.29853 0.30419 0.30479 0.31059 0.31381 0.32584 0.32766 0.33898 0.33948 0.33966 0.34020 0.34032 0.34104 0.34141 0.34147 0.34164 0.34189 0.34213 0.34226 0.34263 0.34334 0.34363 0.34372 0.34432 0.34466 0.34522 0.34978 0.35104 0.35134 0.35179 0.35264 0.35292 0.35448 0.36040 0.36697 0.37171 0.37247 0.38487 0.39957 0.41186 0.41666 0.43521 0.44275 0.45333 0.45415 0.45806 0.46197 0.46545 0.47278 0.50189 0.51862 0.64175 0.87354 RFO step: Lambda=-5.08485845D-08. 1 2 0.00080355 0.00000043 0.00000037 0.00000002 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 R54 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 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.46839 3.49984 2.77054 2.42225 2.90307 2.86435 2.88872 2.80125 2.80767 2.80527 2.91503 2.07922 2.08959 2.65166 2.64802 2.08193 2.10413 2.66188 2.86292 2.07700 2.08022 2.08634 2.69522 2.68057 2.06766 2.93422 2.08926 2.09022 2.90999 2.11512 2.09323 2.67572 2.86245 2.83756 2.07046 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0.00089 0.00079 0.00084 0.00008 -0.00016 0.00001 -0.00024 0.00001 0.00008 0.00008 0.00015 -0.00018 -0.00012 0.00008 0.00013 0.00008 0.00024 -0.00017 -0.00001 0.00019 0.00005 0.00013 -0.00001 -0.00006 -0.00013 -0.00013 -0.00020 -0.00011 -0.00011 -0.00010 -0.00017 -0.00018 -0.00016 -0.00012 -0.00012 -0.00011 -0.00021 -0.00021 -0.00022 -0.00015 -0.00015 -0.00016 -0.00019 -0.00019 -0.00020 -0.00004 0.00003 0.00010 0.00017 -0.00224 -0.00226 -0.00218 -0.00239 -0.00240 -0.00233 0.00013 0.00012 -0.00005 -0.00006 -0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00004 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 3.46846 3.49986 2.77019 2.42231 2.90317 2.86453 2.88868 2.80125 2.80765 2.80527 2.91505 2.07921 2.08958 2.65157 2.64800 2.08193 2.10414 2.66190 2.86300 2.07700 2.08020 2.08635 2.69520 2.68061 2.06765 2.93422 2.08927 2.09022 2.90999 2.11511 2.09323 2.67577 2.86246 2.83759 2.07046 2.68104 2.67289 2.67229 2.08972 2.08876 2.08918 2.08896 2.08731 2.08703 2.09123 2.09123 2.08356 2.66335 2.06808 2.66793 2.07002 2.67764 2.06987 2.07040 1.75181 1.87172 1.86091 1.91123 1.93238 1.95986 1.92425 1.99353 1.97491 2.02028 1.97186 1.85605 1.88515 1.90298 1.93655 1.90891 1.96950 2.17967 2.13185 1.88887 1.93179 1.95881 1.87883 1.94156 1.86270 2.07343 2.07645 2.13254 1.88174 1.85392 1.91505 1.92030 1.94087 1.94877 2.07700 2.09275 2.11227 2.05577 2.13272 2.09424 2.02553 1.88843 1.87053 1.91078 1.90760 1.85310 1.97909 1.95441 1.87221 1.90946 1.89309 1.84968 2.05342 2.11556 2.11399 2.09163 2.11442 1.98880 2.13046 2.08023 2.07131 2.07520 2.12495 2.07982 2.13119 2.04286 2.10801 1.92218 1.95036 1.94092 1.87959 1.88116 1.88712 1.92270 1.95470 1.92440 1.87534 1.89661 1.88839 1.94445 1.93582 1.94270 1.86169 1.88377 1.89239 2.10263 2.05867 2.12187 2.08359 2.09874 2.10083 2.09250 2.09666 2.09402 2.09976 2.08489 2.09852 0.38776 -2.70246 -0.49049 2.70175 0.83240 -1.25449 2.98122 2.85614 0.76925 -1.27823 -1.26787 2.92842 0.88095 -0.38291 2.68888 -2.41335 0.65843 1.69033 -1.52107 -1.05113 1.00679 3.11581 1.02611 3.08403 -1.09014 -3.09336 -1.03544 1.07357 2.34682 0.29184 -1.78718 -1.57528 2.65292 0.57391 1.21960 -2.90866 -0.91703 -1.12062 1.03430 3.02593 2.86171 -1.25029 0.77204 -1.07289 1.09829 3.12063 3.09478 -1.09980 0.93518 -1.12875 0.95985 2.99483 0.97473 3.06334 -1.18487 2.93971 -0.24302 -0.13425 2.96620 -3.02583 0.08330 0.03977 -3.13428 -2.95331 0.13632 0.23081 -2.96275 -1.27717 2.29839 1.82182 -0.88580 3.04346 -0.07580 -0.04570 3.11822 0.05539 -3.13907 -3.05449 0.03424 -3.10631 1.08855 -1.02211 1.03363 -1.05469 3.11783 -0.98934 -3.07766 1.09487 -3.03029 1.16674 -0.93705 1.05754 -1.02861 -3.13240 -0.95258 -3.03873 1.14066 -0.05189 -3.14088 3.06739 -0.02160 -1.09813 0.97289 3.08151 2.06657 -2.14559 -0.03698 -1.94363 1.11124 0.75772 -2.47059 -0.04191 3.04718 -3.09906 -0.00997 -3.05239 0.08463 0.00226 3.13927 3.10015 -0.04931 0.00849 -3.14097 0.00681 -3.13850 -3.13004 0.00783 0.00071 3.13589 -3.13301 0.00218 -0.00832 3.13973 3.13698 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000010 0.003635 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.477692e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 11 19 4 16 6 7 10 8 13 14 8 27 28 9 12 29 30 11 16 31 32 33 15 17 34 20 37 38 21 35 36 17 22 18 39 19 23 24 40 41 45 42 43 44 46 47 48 25 49 26 50 26 51 52 1.8354 1.852 1.4661 1.2818 1.5362 1.5157 1.5286 1.4824 1.4858 1.4845 1.5426 1.1003 1.1058 1.4032 1.4013 1.1017 1.1135 1.4086 1.515 1.0991 1.1008 1.104 1.4262 1.4185 1.0942 1.5527 1.1056 1.1061 1.5399 1.1193 1.1077 1.4159 1.5147 1.5016 1.0956 1.4187 1.4144 1.4141 1.1058 1.1053 1.1055 1.1054 1.1046 1.1044 1.1066 1.1066 1.1026 1.4094 1.0944 1.4118 1.0954 1.4169 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A93 A94 A95 A96 A97 11 2 2 2 6 6 7 8 8 13 4 4 4 8 8 27 4 4 9 5 5 5 6 6 29 7 7 11 4 4 4 31 31 32 1 1 9 7 7 17 5 5 5 20 20 37 5 5 5 21 21 35 11 11 17 3 3 9 12 12 15 16 16 19 1 1 18 13 13 13 40 40 41 14 14 14 42 42 43 15 15 15 46 46 47 18 18 25 19 19 26 23 23 26 24 24 25 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 6 7 10 7 10 10 13 14 14 8 27 28 27 28 28 9 12 12 6 29 30 29 30 30 11 16 16 31 32 33 32 33 33 9 15 15 17 34 34 20 37 38 37 38 38 21 35 36 35 36 36 17 22 22 9 18 18 15 39 39 19 23 23 18 24 24 40 41 45 41 45 45 42 43 44 43 44 44 46 47 48 47 48 48 25 49 49 26 50 50 26 51 51 25 52 52 100.3708 107.2353 106.6214 109.4974 110.7225 112.3009 110.252 114.2198 113.1522 115.7561 112.9819 106.34 108.0139 109.0387 110.9513 109.3694 112.8541 124.8801 122.1409 108.223 110.6851 112.2311 107.6565 111.2411 106.7201 118.7985 118.9748 122.1833 107.8129 106.2234 109.7254 110.0194 111.205 111.6607 119.0047 119.9029 121.0254 117.7915 122.1887 119.9936 116.0545 108.196 107.1738 109.4798 109.2981 106.1769 113.3947 111.9816 107.2689 109.4043 108.4651 105.9773 117.6524 121.2125 121.1223 119.8449 121.1484 113.9497 122.0656 119.1904 118.6766 118.9029 121.7476 119.1658 122.1041 117.0516 120.7799 110.1307 111.7491 111.2061 107.693 107.7833 108.1238 110.1633 111.995 110.2593 107.4499 108.6685 108.1972 111.4114 110.9143 111.3063 106.6663 107.9344 108.4241 120.4717 117.9522 121.5755 119.3801 120.2517 120.3666 119.8906 120.1285 119.9806 120.3083 119.4528 120.2379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 19 19 11 11 2 2 2 7 7 7 10 10 10 2 2 6 6 10 10 2 2 2 6 6 6 7 7 7 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 4 4 4 27 27 27 28 28 28 4 4 12 12 4 4 9 9 7 7 16 16 7 7 11 11 1 1 9 9 7 7 34 34 5 5 5 37 37 37 38 38 38 5 5 5 35 35 35 36 36 36 11 11 22 22 11 11 11 17 17 17 3 3 9 9 16 16 23 23 16 16 19 19 1 1 18 18 18 18 49 49 19 19 50 50 23 23 51 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 11 11 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 22 22 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 15 18 24 8 27 28 8 27 28 8 27 28 9 12 9 12 9 12 31 32 33 31 32 33 31 32 33 6 29 30 6 29 30 20 37 38 20 37 38 21 35 36 21 35 36 5 29 30 5 29 30 5 29 30 11 16 11 16 17 34 17 34 1 15 1 15 3 18 3 18 17 22 17 22 15 39 15 39 40 41 45 40 41 45 40 41 45 42 43 44 42 43 44 42 43 44 12 39 12 39 46 47 48 46 47 48 19 23 19 23 1 24 1 24 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 22.2233 -154.8303 -28.1065 154.7936 47.6982 -71.8781 170.8142 163.6475 44.0712 -73.2365 -72.6296 167.7942 50.4864 -21.9509 154.0451 -138.281 37.7151 96.8267 -87.1773 -60.2198 57.6835 178.5279 58.7896 176.6929 -62.4628 -177.2254 -59.3221 61.5222 134.4649 16.7135 -102.3999 -90.2537 151.9949 32.8816 69.8813 -166.6526 -52.5394 -64.2027 59.2634 173.3766 163.9746 -71.6231 44.2469 -61.4619 62.9404 178.8104 177.2688 -63.0573 53.5357 -64.7212 54.9527 171.5457 55.7972 175.4711 -67.9359 168.4285 -13.9145 -7.6925 169.9645 -173.3677 4.7682 2.2741 -179.5899 -169.2021 7.8173 13.2198 -169.7608 -73.1811 131.6743 104.3928 -50.7517 174.3666 -4.346 -2.6263 178.6611 3.177 -179.8483 -175.0016 1.9732 -177.9723 62.3756 -58.5568 59.2327 -60.4195 178.6482 -56.6781 -176.3302 62.7374 -173.6109 66.8613 -53.6762 60.6012 -58.9266 -179.4641 -54.568 -174.0957 65.3667 -2.971 -179.9607 175.7428 -1.2469 -62.7896 55.872 176.6827 118.5425 -122.7959 -1.9852 -111.3691 63.6628 43.4169 -141.5512 -2.4008 174.5928 -177.5629 -0.5693 -174.891 4.8465 0.1281 179.8657 177.6262 -2.8253 0.4855 -179.966 0.3891 -179.8223 -179.3388 0.4499 0.0396 179.673 -179.5083 0.1251 -0.4747 179.8947 179.7363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.30189999999976 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1.13671 0.26487 1.50650 -0.48637 -0.15907 -0.52052 0.55797 0.38600 1.54194 -1.26850 1.09397 0.04661 0.09298 0.10841 -0.07538 -0.01301 0.02604 -0.07118 -0.08019 -0.04392 -0.07002 -0.00647 0.10878 -0.00799 0.02085 -0.02884 -0.03355 -0.05473 0.00783 -0.00035 -0.00630 -0.00175 0.00081 0.01810 -0.00440 0.01038 -0.08793 0.02669 -0.00534 -0.01734 0.00898 -0.00012 0.00434 -0.00607 -0.01834 1 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.4737 2.4582 -3.9571 4.6825 -136.8106 -148.1321 -169.4800 0.1128 -3.5683 3.9964 14.6636 3.3422 -18.0057 0.1128 -3.5683 3.9964 -52.2107 -1.9531 9.6520 -30.2924 -66.3343 -12.9487 12.2186 -7.6715 -1.7976 -10.3588 -12929.1312 -3214.2934 -508.6537 259.0102 115.3976 296.4552 14.3345 38.1865 -11.1716 -2759.3995 -2486.2204 -707.2683 -20.5464 40.7296 44.5526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.30189999999976 AuxInfo=1/0/N:20,21,22,10,13,14,25,26,23,24,17,12,8,6,15,18,7,19,9,16,11,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.4,24.1,25.1/rA:52SO1O1N4NCC3CC3CC3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s7;s4;s1s9;s7;s5;s5;s11;s3s9;s12s15;s16;s1s18;s13;s14;s15;s18;s19;s23;s24s25;s6;s6;s8;s8;s10;s10;s10;s12;s14;s14;s13;s13;s17;s20;s20;s21;s21;s21;s20;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2824453 0.1124220 0.0914523 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= 301 301 301 302 302 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 113198 LenC2= 18846 LenP2D= 56816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.77D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 301 302 302 303 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1471.44367752813 -1468.81790692902 2.625770599103 -1471.18617771127 -2.368270782250 -1468.02629494684 3.159882764437 -1472.06209505083 -4.035800103993 -1471.95804217581 0.104052875024 -1471.95332601460 0.004716161207 -1472.15579154701 -0.202465532408 -1472.15744590461 -0.001654357608 -1472.16365675708 -0.006210852470 -1472.16416624566 -0.000509488571 -1472.16419970159 -0.000033455937 -1472.16418670726 0.000012994329 -1472.16419899343 -0.000012286171 -1472.16418961013 0.000009383301 -1472.16419831502 -0.000008704892 -1472.16420044602 -0.000002130991 -1472.16420054820 -0.000000102186 -1472.16420055037 -0.000000002167 -1472.16420055064 -0.000000000275 -1472.16420055068 -0.000000000038 -1472.16420055 21 1.467726686795e+03 -8.478742941928e+03 3.023273994400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 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. 1.86371421e-01 9.67129343e-01 -1.55683636e+00 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 16 8 8 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 1 1 -0.016598958 0.017864097 0.001266904 0.014089839 0.000311958 0.062471925 0.019440453 -0.058846100 -0.005864303 0.014809569 -0.031692630 -0.010987919 0.002151909 0.012597374 0.000538867 0.003814229 -0.002803134 -0.002293337 0.014968651 0.021758189 -0.002420839 -0.004393983 -0.004848950 0.014762545 -0.007248612 -0.026703506 -0.006181955 0.007928178 0.009408387 -0.039497804 0.012382995 0.009676370 -0.000302436 0.002116379 0.014406885 0.000063398 -0.001897788 -0.006542037 0.008848964 0.003923538 0.024862532 0.000395310 -0.006913771 0.027348531 0.000447795 -0.040301200 0.029368948 0.000227578 -0.002855849 -0.005185307 0.000920864 0.014583658 0.008427217 0.007330221 -0.013358735 -0.012001571 -0.002960037 0.016542033 -0.021572308 0.005279136 0.008503024 0.002163729 -0.009559028 -0.003509399 0.003700730 -0.000427179 -0.003026425 -0.011734476 -0.002060368 -0.011460472 0.010030697 -0.000541520 0.007991330 -0.013957335 -0.000102406 -0.013108075 0.005238077 -0.000407967 -0.000260620 0.001006143 -0.000468223 0.004460975 0.006840845 -0.003821392 -0.002945712 -0.000231571 0.003294982 -0.004976045 -0.006566603 -0.009800484 -0.004637307 0.003346166 0.004793910 -0.003854144 -0.003521029 0.002536527 0.008778595 0.001522086 -0.006162661 0.005749984 -0.007561464 0.000239556 -0.000622674 -0.011959239 -0.006791427 -0.008104449 0.003778320 -0.000554150 0.004067064 0.005202133 -0.003223282 -0.004968076 0.000174877 0.004900837 -0.001630747 0.005427303 -0.000461141 0.004348610 -0.006317807 0.002210501 0.000874016 0.002124186 -0.006555410 0.002248291 0.002787750 -0.006479633 0.005397844 -0.003871479 0.002135334 -0.001308344 0.002375862 0.005304984 -0.006337103 -0.000343722 -0.000899685 -0.009027852 -0.000102773 -0.002952950 -0.008699634 0.000493820 0.003235046 0.004206058 0.002217464 0.000093253 0.008450853 0.003057955 0.001699744 -0.002635807 0.005595943 0.000113085 -0.000767989 -0.006269855 -0.000568574 -0.006378306 -0.000481679 -0.000765158 0.062471925 0.011945002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1472.24095139638 -1472.24095711399 -0.000005717609 -1472.24095695368 0.000000160308 -1472.24095713581 -0.000000182130 -1472.24095713934 -0.000000003527 -1472.24095714049 -0.000000001154 -1472.24095714062 -0.000000000130 -1472.24095714065 -0.000000000028 -1472.24095714 8 1.465690009408e+03 -8.462307723557e+03 3.016361653453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 V V V V V V V V V -88.101491 -18.728068 -18.717338 -14.142676 -13.993011 -9.979578 -9.958634 -9.948470 -9.948411 -9.940256 -9.933263 -9.932704 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0.095424 0.097139 0.101839 0.104409 0.108130 0.116456 0.121287 0.126247 0.127866 0.130233 0.132330 0.138981 0.140861 0.145641 0.149583 0.152219 0.154011 0.157979 0.162926 0.164151 0.166858 0.171147 0.174118 0.180703 0.185699 0.190593 0.193984 0.201427 0.202738 0.209757 0.210627 0.217661 0.225035 0.229243 0.234585 0.236862 0.242703 0.243350 0.251768 0.252749 0.258848 0.264938 0.266075 0.272631 0.278379 0.282025 0.282151 0.286675 0.292507 0.297000 0.302096 0.304780 0.313445 0.317332 0.320439 0.325357 0.339251 0.342018 0.350503 0.352960 0.357755 0.363135 0.365223 0.367641 0.375659 0.377021 0.381695 0.383144 0.387983 0.391562 0.393527 0.398798 0.403618 0.412442 0.416194 0.419750 0.423997 0.429607 0.431325 0.437053 0.444709 0.448343 0.450798 0.465327 0.474825 0.477848 0.487055 0.494064 0.503113 0.506720 0.516527 0.521364 0.522982 0.541533 0.549180 0.561189 0.573333 0.587077 0.592371 0.603708 0.614052 0.615550 0.623357 0.633776 0.640391 0.671311 0.687690 0.692016 0.702231 0.719970 0.726896 0.738559 0.755616 0.759766 0.771589 0.772411 0.801200 0.829295 0.843823 0.854573 0.861867 0.869228 0.884426 0.892062 0.898802 0.909112 0.922810 0.925829 0.929096 0.939053 0.947005 0.951480 0.960083 0.963782 0.970846 0.987431 1.003635 1.011052 1.019844 1.027805 1.037796 1.048711 1.061259 1.069042 1.072156 1.076720 1.087378 1.096142 1.106115 1.111130 1.114498 1.119142 1.138757 1.140928 1.149098 1.155459 1.164913 1.183710 1.202589 1.221884 1.222534 1.234947 1.243806 1.261497 1.270780 1.295766 1.306416 1.323590 1.339183 1.358694 1.441581 1.460529 1.475966 1.504943 1.595409 1.679476 1.853864 5.135988 5.181107 5.303975 7.562506 22.280455 22.416817 22.487719 22.536759 22.541390 22.552950 22.568011 22.576671 22.582122 22.590305 22.625659 22.635081 22.637977 22.651771 22.656712 22.679398 22.688534 22.707095 22.716796 22.790667 22.824096 31.494335 31.530592 41.534247 41.622122 191.837875 121.095867 29.120038 29.116963 22.049480 22.049762 15.956261 15.952827 15.953271 15.956115 15.954397 15.955422 15.954882 15.957518 15.959285 15.954084 15.950396 15.959358 15.954883 15.952487 15.954760 15.956168 15.955526 15.954619 15.955645 15.957026 15.957396 18.392686 17.452604 17.460471 17.472528 2.037463 2.561938 1.720919 1.625136 1.661990 2.166840 1.767520 1.586193 1.497738 1.406521 1.733265 1.656594 1.471255 1.692880 1.728024 1.639853 1.566837 1.363832 1.579415 1.559079 1.534957 1.611918 1.409770 1.573204 1.277122 1.255586 1.327722 1.342211 1.226236 1.302308 1.181095 1.367207 1.345918 1.365272 1.244600 1.067589 1.056022 1.335664 1.303408 1.089440 1.189714 1.447679 1.439233 1.329523 1.306571 1.378236 1.349351 1.152775 1.517311 1.190006 1.585678 1.281310 1.180731 1.386498 1.392959 1.530842 1.298797 1.539185 1.260612 1.743215 1.461642 1.229186 1.369320 1.253571 1.998401 2.083015 2.325577 2.334633 1.776166 1.714333 1.555793 1.676190 1.491214 2.051306 2.036471 2.405137 2.752347 1.849187 1.464240 1.388421 1.636910 1.151712 1.387432 1.527141 1.312640 1.173143 1.775857 1.192920 1.205149 1.369241 1.398782 1.367603 1.357603 1.188220 1.133253 1.325720 1.294937 1.211062 1.235177 1.092470 1.108626 1.110783 1.186647 1.292721 0.906090 1.461458 1.340239 1.290947 1.471487 1.361572 1.406571 1.255331 1.549648 1.247600 1.337916 1.333738 1.211056 1.350023 1.233349 1.556748 1.432172 1.502091 1.768440 1.393552 1.409130 1.380518 1.321419 1.407815 1.339651 1.403256 1.391170 1.704710 1.556445 1.414802 1.715590 1.699375 1.761053 1.805218 1.659467 1.509046 1.641569 1.824741 1.757834 1.856262 2.076643 1.763374 1.570120 2.023555 1.761738 2.139903 1.827650 2.199678 2.140968 2.134284 1.703245 2.147066 1.867214 1.957126 1.928198 2.108598 2.161007 1.909393 2.361968 2.064218 1.923692 1.906172 2.174231 2.118770 2.318809 2.168606 2.176219 1.990093 2.076382 1.951545 1.952111 2.015946 2.190959 2.257689 2.354721 2.346582 2.289408 1.952026 2.173498 2.040579 3.159095 3.283361 2.593175 2.108354 2.373589 2.513075 2.118354 2.266510 2.253046 2.301924 2.413115 2.434286 2.395713 2.602143 2.353781 2.445847 2.627388 2.606636 2.696154 2.787649 2.763203 2.805461 2.875390 2.770173 2.836816 2.824641 2.893480 2.949843 2.835316 2.889431 2.913477 2.823698 2.935373 2.928516 2.924858 2.907614 2.831865 2.934570 2.982878 2.782682 2.687617 2.654155 2.738219 2.618266 2.582182 2.631333 2.635256 2.737998 2.663057 2.734488 2.796228 2.697643 2.671166 2.722132 2.703635 2.759326 3.037130 2.856107 2.995249 2.890221 3.039544 2.856286 3.089554 2.844506 2.763258 2.796574 2.916931 2.882320 2.744923 2.955205 3.258501 3.053853 3.723826 4.599018 4.967295 5.319514 13.844640 13.869178 13.872836 29.845156 57.408656 57.406447 57.405092 57.407234 57.409876 57.408510 57.408043 57.407577 57.401716 57.406554 57.379192 57.390467 57.386969 57.401979 57.388619 57.394578 57.400388 57.392464 57.397115 57.384148 57.396008 80.065568 80.071457 105.846640 105.840849 495.416151 1.465690009408D+03 PT20932.300S 2017-07-21T13:22:05.000+02:00 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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74103 1.22735 0.97810 1.00569 1.08369 0.86071 1.79357 1.79434 1.80914 0.21102 0.21068 0.20890 0.64629 0.65865 0.84051 0.40163 0.40623 0.87050 1.13277 0.85892 0.97510 0.97940 1.24288 1.10802 0.92813 0.45297 0.40456 0.28388 1.13250 0.85905 0.97505 0.86857 1.23711 1.20037 0.95552 0.29273 0.31585 0.34071 1.15947 0.83061 0.83670 0.82875 0.99987 0.99719 0.98444 0.17690 0.13865 0.12873 1.15937 0.83085 0.83214 0.74652 0.90299 1.13129 0.99598 0.03444 0.29279 0.11825 1.17437 0.81386 0.74200 0.63930 0.74501 0.91149 0.96764 0.02532 0.16057 0.26751 1.17431 0.81372 0.76465 0.28496 0.88856 0.87365 0.83390 -0.12780 -0.12301 0.20352 1.17422 0.81403 0.72750 0.65916 0.80662 0.89235 0.97865 -0.00649 0.15107 0.23131 1.17422 0.81366 0.74698 0.43118 0.90946 0.92920 0.81360 -0.28429 -0.05798 0.20287 1.17432 0.81400 0.74176 0.70245 0.96625 0.88609 0.81296 0.21824 0.19407 0.13503 1.17427 0.81368 0.73022 0.78159 0.85760 0.95577 0.82082 0.00371 0.16916 0.28671 1.17426 0.81395 0.75056 0.53803 0.96318 0.92554 0.77688 0.14367 -0.00886 0.26143 1.17427 0.81419 0.73349 0.61346 0.90452 0.84284 0.90912 0.17616 0.07877 0.15665 1.17427 0.81420 0.73341 0.59814 0.90128 0.93203 0.82677 0.09515 0.16813 0.09738 1.17431 0.81386 0.75478 0.35865 0.92806 0.90565 0.77816 -0.15884 -0.30253 0.18277 1.17434 0.81361 0.77348 0.36218 0.90689 0.89709 0.76131 0.01521 0.08203 0.18064 1.17434 0.81391 0.75083 0.56598 0.92567 0.94757 0.76267 0.13813 0.24934 0.24042 1.17428 0.81370 0.75187 0.42420 0.91540 0.92169 0.80071 -0.16161 -0.26990 0.20625 1.17430 0.81374 0.73845 0.70628 0.95871 0.85300 0.81355 0.02423 -0.00456 0.27080 1.17418 0.81437 0.72545 0.67065 0.92742 0.89451 0.91660 0.25284 0.17000 0.19785 1.17420 0.81431 0.72586 0.68095 0.88328 0.91751 0.92867 0.14510 0.22372 0.24094 1.17413 0.81427 0.72253 0.72967 0.92973 0.89368 0.93578 0.22534 0.19006 0.23010 1.17436 0.81397 0.75444 0.54446 0.95077 0.93202 0.74270 0.09826 0.13884 0.21520 1.17432 0.81402 0.74940 0.52944 0.92018 0.93497 0.78131 0.09824 0.08188 0.22951 1.17436 0.81409 0.75383 0.52146 0.92411 0.94685 0.76195 -0.04144 0.14770 0.24275 1.17438 0.81409 0.75746 0.51551 0.94807 0.92073 0.75613 0.13086 -0.01602 0.23341 0.51222 0.20213 0.52147 0.26981 0.51135 0.20410 0.52606 0.26234 0.50614 0.19657 0.51610 0.23417 0.52151 0.26548 0.52240 0.19768 0.52205 0.28320 0.52426 0.27294 0.52200 0.24283 0.51969 0.24727 0.52031 0.22973 0.51322 0.26237 0.51734 0.25338 0.51479 0.26912 0.51737 0.25985 0.51147 0.25118 0.51740 0.23192 0.51076 0.24672 0.51094 0.24524 0.51539 0.24574 0.51328 0.20359 0.51832 0.23643 0.52016 0.24072 0.51963 0.24147 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 52 S O O 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 H H 0.251972 -0.366630 -0.177467 -0.081309 -0.044615 -0.447093 0.413548 -0.428421 0.321097 -0.645166 -0.593539 -0.338631 -0.403463 -0.340759 0.565139 0.033213 -0.568857 0.423397 -0.348507 -0.743852 -0.734556 -0.845295 -0.365019 -0.313278 -0.245641 -0.234638 0.285649 0.208715 0.284549 0.211598 0.297292 0.249731 0.213007 0.279927 0.194744 0.202806 0.235173 0.233041 0.249955 0.224409 0.229278 0.216084 0.222776 0.237352 0.250677 0.242516 0.243821 0.238869 0.283131 0.245255 0.239114 0.238897 0.00000 -9.97958 -9.95863 -9.94847 -9.94841 -9.94026 -9.93326 -9.93270 -9.92866 -9.92729 -9.92652 -9.92413 -9.92222 -9.92064 -9.91029 -9.90854 -9.90622 -9.90130 -9.90050 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0.19059 0.19398 0.20143 0.20274 0.20976 0.21063 0.21766 0.22503 0.22924 0.23459 0.23686 0.24270 0.24335 0.25177 0.25275 0.25885 0.26494 0.26608 0.27263 0.27838 0.28203 0.28215 0.28668 0.29251 0.29700 0.30210 0.30478 0.31344 0.31733 0.32044 0.32536 0.33925 0.34202 0.35050 0.35296 0.35775 0.36313 0.36522 0.36764 0.37566 0.37702 0.38170 0.38314 0.38798 0.39156 0.39353 0.39880 0.40362 0.41244 0.41619 0.41975 0.42400 0.42961 0.43132 0.43705 0.44471 0.44834 0.45080 0.46533 0.47483 0.47785 0.48706 0.49406 0.50311 0.50672 0.51653 0.52136 0.52298 0.54153 0.54918 0.56119 0.57333 0.58708 0.59237 0.60371 0.61405 0.61555 0.62336 0.63378 0.64039 0.67131 0.68769 0.69202 0.70223 0.71997 0.72690 0.73856 0.75562 0.75977 0.77159 0.77241 0.80120 0.82929 0.84382 0.85457 0.86187 0.86923 0.88443 0.89206 0.89880 0.90911 0.92281 0.92583 0.92910 0.93905 0.94700 0.95148 0.96008 0.96378 0.97085 0.98743 1.00363 1.01105 1.01984 1.02780 1.03780 1.04871 1.06126 1.06904 1.07216 1.07672 1.08738 1.09614 1.10612 1.11113 1.11450 1.11914 1.13876 1.14093 1.14910 1.15546 1.16491 1.18371 1.20259 1.22188 1.22253 1.23495 1.24381 1.26150 1.27078 1.29577 1.30642 1.32359 1.33918 1.35869 1.44158 1.46053 1.47597 1.50494 1.59541 1.67948 1.85386 5.13599 5.18111 5.30397 7.56251 22.28045 22.41682 22.48772 22.53676 22.54139 22.55295 22.56801 22.57667 22.58212 22.59030 22.62566 22.63508 22.63798 22.65177 22.65671 22.67940 22.68853 22.70710 22.71680 22.79067 22.82410 31.49434 31.53059 41.53425 41.62212 191.83787 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 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|V|V|V|V|V|V|V|V|V -88.10149 -18.72807 -18.71734 -14.14268 -13.99301 -9.97958 -9.95863 -9.94847 -9.94841 -9.94026 -9.93326 -9.93270 -9.92866 -9.92729 -9.92652 -9.92413 -9.92222 -9.92064 -9.91029 -9.90854 -9.90622 -9.90130 -9.90050 -9.89963 -9.89022 -9.88618 -7.70271 -5.72569 -5.72071 -5.71232 -0.96589 -0.91113 -0.84144 -0.80987 -0.78520 -0.76767 -0.73319 -0.72426 -0.70108 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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 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74105 1.22732 0.97847 1.00623 1.08028 0.88820 1.79506 1.79236 1.80775 0.21134 0.21134 0.20940 0.65754 0.62773 0.81886 0.52037 0.40417 0.84253 1.13282 0.85891 0.97629 0.98949 1.09578 0.93037 1.22712 0.37604 0.30495 0.45223 1.13253 0.85915 0.97134 0.88629 1.09661 1.21927 1.05097 0.37836 0.40660 0.23354 1.15958 0.83059 0.83599 0.85628 0.98774 0.95204 0.99127 0.18116 0.17030 0.15957 1.15934 0.83101 0.82366 0.73344 0.90116 1.15250 0.97006 0.06306 0.34977 0.10612 1.17444 0.81393 0.74479 0.62295 0.77216 0.92366 0.90355 0.06473 0.12716 0.19018 1.17439 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0.81387 0.86047 0.07332 0.07460 0.18798 1.17425 0.81441 0.72579 0.67767 0.91534 0.87435 0.91645 0.22697 0.14266 0.21474 1.17424 0.81435 0.72539 0.68612 0.88947 0.90915 0.90993 0.16882 0.21610 0.20452 1.17417 0.81430 0.72175 0.73391 0.91237 0.89866 0.92684 0.20954 0.20533 0.22512 1.17440 0.81399 0.75677 0.55104 0.87189 0.90042 0.83592 0.18422 0.10581 0.16523 1.17437 0.81406 0.75089 0.54168 0.87131 0.91241 0.83291 0.19688 0.03675 0.16949 1.17440 0.81414 0.75298 0.53224 0.85003 0.92651 0.83177 0.07286 0.16329 0.13657 1.17442 0.81415 0.75604 0.53281 0.86089 0.89995 0.84003 0.13655 0.02048 0.19284 0.51073 0.21348 0.51479 0.28371 0.51004 0.22281 0.51478 0.29020 0.51128 0.24609 0.49790 0.17620 0.51068 0.27706 0.51438 0.24535 0.51314 0.29596 0.51874 0.28399 0.51766 0.26123 0.51640 0.25931 0.51547 0.24718 0.50867 0.27205 0.51185 0.27023 0.50953 0.27737 0.51227 0.26864 0.50846 0.26444 0.51146 0.26116 0.50636 0.24849 0.50478 0.24769 0.51158 0.26112 0.51233 0.22139 0.51432 0.23751 0.51576 0.25539 0.51570 0.25569 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 52 S O O 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 H H 0.180019 -0.343998 -0.234663 -0.124517 -0.090124 -0.337551 0.357945 -0.405702 0.295396 -0.601238 -0.504889 -0.364264 -0.388017 -0.311291 0.508771 -0.098444 -0.459684 0.555378 -0.334233 -0.682624 -0.698115 -0.821991 -0.359690 -0.300738 -0.254782 -0.228161 0.275791 0.201498 0.267151 0.195020 0.242637 0.325900 0.212260 0.240274 0.190903 0.197271 0.221106 0.224284 0.237352 0.219280 0.217928 0.213102 0.219081 0.227107 0.227381 0.245151 0.247531 0.227296 0.266281 0.248163 0.228847 0.228611 0.00000 2.06684348e+00 1.01229151e+00 6.24288950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2534 2.5730 1.5868 6.0610 -147.5358 -146.6343 -166.2118 -3.7734 -17.5487 -8.7704 5.9248 6.8264 -12.7512 -3.7734 -17.5487 -8.7704 40.9317 -8.6612 125.8259 -23.7996 -26.3232 71.9393 23.9328 -16.8411 52.2641 8.0864 -10749.1962 -3643.7115 -1480.4037 493.1200 -85.3049 547.1202 316.6126 47.0403 357.3831 -2446.4072 -2038.7349 -925.5517 0.2078 -7.6941 186.1003 0 -1472.2409571 8.037E-9 1.948E-5 4.4049536,5.0752359,-9.4801895,-2.8054151,-13.0470165,-6.5205653 C01 [X(C21H26N2O2S1)] 2.0668435 1.0122915 0.6242889 @ -0.000022769 0.000001290 0.000017216 0.000040453 0.000083107 -0.000049452 0.000004352 -0.000007580 -0.000025454 -0.000088305 -0.000089986 0.000057140 -0.000011016 -0.000003393 0.000011589 0.000007878 0.000023637 -0.000012002 -0.000035136 0.000019252 0.000014797 -0.000005723 -0.000017044 -0.000004957 0.000083602 0.000011984 0.000001735 0.000020208 -0.000027363 -0.000014964 -0.000003742 0.000017015 0.000000296 0.000016295 -0.000004251 0.000003318 0.000003368 -0.000013432 -0.000015403 0.000017189 0.000001902 -0.000011245 -0.000025738 -0.000015899 0.000012581 -0.000013510 0.000017308 0.000027732 0.000011996 0.000008313 -0.000006986 0.000016169 -0.000058224 -0.000002357 0.000000746 0.000007270 -0.000016346 -0.000002736 0.000006622 -0.000002578 -0.000009751 -0.000010619 0.000011229 0.000007260 0.000002651 0.000017468 0.000005470 0.000039211 -0.000032288 -0.000002257 -0.000007906 -0.000006194 -0.000017225 -0.000006587 0.000000622 0.000001656 -0.000004737 -0.000011671 0.000009760 -0.000010265 0.000008165 -0.000005249 -0.000002333 0.000001122 -0.000002017 0.000005433 0.000002067 0.000008520 0.000007230 -0.000005764 0.000002587 0.000017235 0.000001849 0.000004497 0.000023291 0.000001213 0.000003111 0.000016111 0.000003117 -0.000004254 0.000013977 0.000005065 -0.000003638 0.000003886 0.000008144 0.000001117 0.000002451 0.000007690 0.000000342 -0.000006095 0.000008699 -0.000002089 -0.000003623 0.000000256 0.000003380 0.000000114 0.000015077 -0.000002528 -0.000008003 -0.000006401 -0.000002095 -0.000000331 -0.000003890 0.000000939 0.000000487 0.000005926 -0.000001619 -0.000001372 0.000005314 0.000001225 -0.000000984 0.000008399 -0.000000928 -0.000005480 -0.000007068 0.000001646 0.000005636 0.000001623 -0.000001929 -0.000007857 0.000002899 -0.000001339 -0.000001096 0.000014155 -0.000002647 -0.000005352 -0.000003597 -0.000003273 0.000000119 -0.000009628 -0.000001148 -0.000003876 -0.000012382 -0.000001107 -0.000011843 -0.000015873 344.30189999999976 AuxInfo=1/0/N:20,21,22,10,13,14,25,26,23,24,17,12,8,6,15,18,7,19,9,16,11,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.4,24.1,25.1/rA:52SO1O1N4NCC3CC3CC3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s7;s4;s1s9;s7;s5;s5;s11;s3s9;s12s15;s16;s1s18;s13;s14;s15;s18;s19;s23;s24s25;s6;s6;s8;s8;s10;s10;s10;s12;s14;s14;s13;s13;s17;s20;s20;s21;s21;s21;s20;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000145805 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.30189999999976 0 1 AuxInfo=1/0/N:20,21,22,10,13,14,25,26,23,24,17,12,8,6,15,18,7,19,9,16,11,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.4,24.1,25.1/rA:52SO1O1N4NCC3CC3CC3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s7;s4;s1s9;s7;s5;s5;s11;s3s9;s12s15;s16;s1s18;s13;s14;s15;s18;s19;s23;s24s25;s6;s6;s8;s8;s10;s10;s10;s12;s14;s14;s13;s13;s17;s20;s20;s21;s21;s21;s20;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12980.inp" -scrdir="/scratch/" chk=000145805-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 000145805 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 32 16 16 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 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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 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| 0.000245 0.000060 0.088523 0.023964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.900302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2508.0150978211 320 740 320 99 99 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 52 52 52 1.00e+00 60 F C21H26N2O2S 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 0 344.30189999999976 AuxInfo=1/0/N:20,21,22,10,13,14,25,26,23,24,17,12,8,6,15,18,7,19,9,16,11,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.4,24.1,25.1/rA:52SO1O1N4NCC3CC3CC3C3CCC3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s7;s4;s1s9;s7;s5;s5;s11;s3s9;s12s15;s16;s1s18;s13;s14;s15;s18;s19;s23;s24s25;s6;s6;s8;s8;s10;s10;s10;s12;s14;s14;s13;s13;s17;s20;s20;s21;s21;s21;s20;s22;s22;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2824453 0.1124220 0.0914523 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= 22578 NPrTT= 113198 LenC2= 18846 LenP2D= 56816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.77D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 302 302 302 303 303 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1471.64266846697 -1470.99594517310 0.646723293869 -1471.74407010965 -0.748124936547 -1472.11713117866 -0.373061069012 -1472.15150730489 -0.034376126228 -1472.22624310510 -0.074735800215 -1472.23856496155 -0.012321856453 -1472.24036711255 -0.001802151000 -1472.24063865877 -0.000271546215 -1472.24064927255 -0.000010613778 -1472.24092053811 -0.000271265567 -1472.24092679713 -0.000006259018 -1472.24092025258 0.000006544554 -1472.24092928330 -0.000009030723 -1472.24092995830 -0.000000675002 -1472.24092998361 -0.000000025310 -1472.24092998441 -0.000000000792 -1472.24092998442 -0.000000000014 -1472.24092998445 -0.000000000033 -1472.24092998 19 1.465690142859e+03 -8.462308145731e+03 3.016361975066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 939524096 MDV= 939313231 LenX= 939313231 LenY= 939210390 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523252 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= 720000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 5.66D+02 7.80D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.28D+02 2.53D+00. 156 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 9.98D-01 1.01D-01. 156 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 8.57D-04 1.92D-03. 98 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 1.20D-07 1.93D-05. 9 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 1.17D-11 2.68D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 3.94D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 734 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.962 -15.940 313.432 33.117 3.055 186.824 550.709 -22.345 577.208 77.657 14.838 366.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10005.500S 2017-07-21T14:04:03.000+02:00 -88.10150 -18.72807 -18.71733 -14.14267 -13.99298 -9.97957 -9.95863 -9.94847 -9.94840 -9.94026 -9.93325 -9.93271 -9.92866 -9.92730 -9.92652 -9.92413 -9.92222 -9.92064 -9.91028 -9.90854 -9.90622 -9.90131 -9.90050 -9.89963 -9.89023 -9.88618 -7.70272 -5.72570 -5.72072 -5.71233 -0.96588 -0.91113 -0.84143 -0.80987 -0.78520 -0.76767 -0.73319 -0.72426 -0.70108 -0.68940 -0.68748 -0.68077 -0.65859 -0.65126 -0.63913 -0.60606 -0.58611 -0.57740 -0.57182 -0.55518 -0.53372 -0.52491 -0.50649 -0.49432 -0.48626 -0.46130 -0.45288 -0.44666 -0.43459 -0.42762 -0.42531 -0.42055 -0.41014 -0.40584 -0.40208 -0.38651 -0.38421 -0.38359 -0.37950 -0.37313 -0.36496 -0.36320 -0.36018 -0.35730 -0.35154 -0.34636 -0.34249 -0.33734 -0.33452 -0.33215 -0.32815 -0.32090 -0.31616 -0.31338 -0.31054 -0.30595 -0.30053 -0.29782 -0.29398 -0.28519 -0.26785 -0.23307 -0.23193 -0.22076 -0.19211 -0.18699 -0.17858 -0.17768 -0.16538 -0.06399 -0.05228 -0.03823 -0.03247 -0.00613 0.00535 0.02107 0.03015 0.04651 0.06388 0.07102 0.07257 0.08008 0.08554 0.09542 0.09715 0.10184 0.10441 0.10813 0.11645 0.12129 0.12624 0.12786 0.13023 0.13233 0.13899 0.14086 0.14564 0.14959 0.15221 0.15400 0.15797 0.16293 0.16414 0.16685 0.17115 0.17411 0.18070 0.18570 0.19059 0.19398 0.20142 0.20273 0.20975 0.21062 0.21765 0.22502 0.22923 0.23458 0.23686 0.24270 0.24335 0.25177 0.25274 0.25885 0.26491 0.26607 0.27263 0.27839 0.28203 0.28214 0.28666 0.29251 0.29701 0.30208 0.30478 0.31345 0.31732 0.32044 0.32535 0.33925 0.34200 0.35049 0.35295 0.35773 0.36313 0.36523 0.36765 0.37567 0.37703 0.38172 0.38314 0.38799 0.39156 0.39353 0.39879 0.40360 0.41243 0.41620 0.41972 0.42398 0.42962 0.43132 0.43704 0.44470 0.44834 0.45081 0.46532 0.47481 0.47785 0.48707 0.49408 0.50313 0.50673 0.51653 0.52140 0.52301 0.54152 0.54918 0.56117 0.57335 0.58709 0.59237 0.60371 0.61403 0.61555 0.62335 0.63378 0.64040 0.67130 0.68769 0.69203 0.70222 0.71996 0.72693 0.73857 0.75564 0.75977 0.77160 0.77241 0.80118 0.82929 0.84382 0.85457 0.86187 0.86922 0.88442 0.89205 0.89881 0.90913 0.92283 0.92582 0.92910 0.93905 0.94701 0.95149 0.96009 0.96376 0.97086 0.98744 1.00365 1.01104 1.01985 1.02779 1.03777 1.04871 1.06125 1.06905 1.07215 1.07672 1.08738 1.09615 1.10611 1.11113 1.11450 1.11913 1.13876 1.14093 1.14909 1.15546 1.16491 1.18366 1.20258 1.22187 1.22251 1.23496 1.24379 1.26149 1.27078 1.29574 1.30641 1.32359 1.33918 1.35871 1.44157 1.46054 1.47595 1.50498 1.59543 1.67949 1.85386 5.13599 5.18111 5.30398 7.56251 22.28046 22.41682 22.48772 22.53676 22.54139 22.55294 22.56801 22.57667 22.58212 22.59031 22.62566 22.63508 22.63797 22.65178 22.65672 22.67940 22.68854 22.70710 22.71680 22.79067 22.82410 31.49434 31.53062 41.53425 41.62213 191.83787 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 52 S O O 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 H H 0.180120 -0.344029 -0.234691 -0.124412 -0.089974 -0.337530 0.358046 -0.405533 0.295372 -0.601354 -0.505107 -0.364141 -0.388041 -0.311734 0.508945 -0.098571 -0.459823 0.555603 -0.334277 -0.682625 -0.698060 -0.822053 -0.359870 -0.300723 -0.254796 -0.228179 0.275757 0.201476 0.267080 0.194981 0.242662 0.325895 0.212285 0.240260 0.191002 0.197366 0.221132 0.224234 0.237402 0.219271 0.217935 0.213116 0.219123 0.227107 0.227386 0.245156 0.247536 0.227290 0.266338 0.248192 0.228839 0.228615 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 S O O N N C C C C C C C C C C C C C C C C C C C C C 0.180120 -0.344029 -0.234691 -0.124412 -0.089974 0.139703 0.358046 0.056528 0.295372 0.179488 -0.505107 -0.123880 0.057325 0.076633 0.508945 -0.098571 -0.222421 0.555603 -0.334277 -0.018032 -0.038715 -0.102070 -0.093533 -0.052530 -0.025957 0.000436 0.00000 1.87867906e+00 -1.09480834e+00 -9.79149885e-01 3.20961782e+02 -1.59399462e+01 3.13431686e+02 3.31167153e+01 3.05548437e+00 1.86824032e+02 -5.6430 0.0010 0.0018 0.0019 2.1573 4.1407 18.3976 28.1845 34.1265 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2578 28.1115 34.0204 48.1828 55.2563 65.0406 80.5265 95.7578 115.6091 123.1849 131.3274 146.1099 160.4192 168.4932 176.6067 199.5062 209.3013 222.1557 237.2275 256.0119 258.8987 267.2280 273.0235 295.8637 299.6573 314.8285 345.1159 346.3056 365.7253 392.0324 400.0372 407.9521 420.2553 448.0083 463.9648 466.1005 485.0593 490.8400 513.7462 543.5283 570.5495 595.6438 611.9486 638.8239 651.1193 672.3716 692.6550 732.9086 745.3396 748.5489 764.1655 773.9845 776.1080 791.1276 803.5446 804.4864 832.3736 849.7646 869.6311 894.7980 903.9507 928.6089 941.8260 947.9678 956.2904 976.4609 984.7464 1013.2021 1020.3714 1040.4629 1045.6856 1048.2848 1065.8723 1070.7750 1078.4520 1086.5307 1096.3615 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