Gaussian 09 GINC-KIMIK2028 CBGUSER 000210821 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2923999999998 0 1 AuxInfo=1/0/N:23,21,22,17,20,11,18,19,15,7,16,8,9,5,6,13,14,10,4,12,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,17.3,18.3,20.3/rA:47SNNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17719.inp" -scrdir="/scratch/" chk=000210821.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210821 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 12 13 4 5 6 8 9 14 7 10 24 8 25 26 9 27 28 11 29 30 31 32 33 34 12 15 13 35 36 16 37 38 18 19 17 39 20 40 20 41 21 42 22 43 44 23 45 23 46 47 1.8426 1.8971 1.4965 1.4816 1.4826 1.4719 1.4831 1.4087 1.5648 1.536 1.1226 1.5407 1.1216 1.1038 1.5357 1.1017 1.1205 1.5444 1.1075 1.1077 1.1155 1.1051 1.1001 1.1135 1.4265 1.4206 1.5353 1.1105 1.1054 1.4172 1.1041 1.1046 1.4185 1.4261 1.4119 1.0969 1.4118 1.095 1.4118 1.0954 1.4005 1.0955 1.3965 1.0941 1.0955 1.4091 1.0965 1.4082 1.0965 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 5 8 8 9 2 2 2 7 7 10 2 2 2 8 8 25 2 2 2 9 9 27 4 4 4 11 11 29 3 3 3 5 5 31 3 3 3 6 6 33 4 4 12 7 7 7 13 13 35 1 1 10 1 1 1 11 11 37 3 3 18 10 10 17 12 12 20 15 15 20 14 14 21 14 14 22 16 16 17 18 18 23 19 19 23 21 21 22 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 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 13 5 6 6 9 14 14 7 10 24 10 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 12 15 15 13 35 36 35 36 36 10 16 16 11 37 38 37 38 38 18 19 19 17 39 39 20 40 40 20 41 41 21 42 42 22 43 43 17 44 44 23 45 45 23 46 46 22 47 47 101.5081 112.4706 115.0165 108.8218 112.5402 119.1371 120.3369 110.8945 113.0905 108.926 113.118 105.2901 104.9622 111.4924 110.9768 109.8682 108.888 107.7647 107.722 109.8168 109.3769 111.6965 108.5665 109.231 108.085 116.1635 108.3168 107.7895 108.1534 110.1272 105.7931 111.2563 111.2439 109.2684 109.0089 107.7944 108.157 111.4146 110.0513 110.1807 108.846 108.2395 108.0215 125.4142 117.1103 117.4753 115.0935 108.3052 109.3117 107.5376 108.8088 107.5208 124.1791 115.4542 120.3112 115.011 107.1087 102.9119 111.9924 110.7768 108.4883 121.1051 121.2804 117.5865 122.336 118.3302 119.3265 121.0726 118.6549 120.2664 119.4455 120.0557 120.4981 120.8867 120.5262 118.5717 121.0094 120.4122 118.5589 119.3357 119.9766 120.681 121.0819 118.886 120.0265 120.9843 118.9854 120.0274 118.4456 120.8436 120.7104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 D138 13 13 12 12 12 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 9 9 9 14 14 14 8 8 8 14 14 14 8 8 9 9 2 2 2 10 10 10 24 24 24 2 2 7 7 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 15 15 4 4 12 12 7 7 7 35 35 35 36 36 36 1 1 10 10 3 3 19 19 3 3 18 18 10 10 39 39 12 12 40 40 15 15 41 41 14 14 42 42 14 14 43 43 18 18 45 45 19 19 46 46 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 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 21 21 21 21 22 22 22 22 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 16 11 37 38 7 10 24 7 10 24 8 25 26 8 25 26 9 27 28 9 27 28 5 31 32 5 31 32 6 33 34 6 33 34 18 19 18 19 11 29 30 11 29 30 11 29 30 12 15 12 15 12 15 3 31 32 3 31 32 3 31 32 3 33 34 3 33 34 3 33 34 13 35 36 13 35 36 13 35 36 1 16 1 16 17 39 17 39 1 37 38 1 37 38 1 37 38 20 40 20 40 21 42 21 42 22 43 22 43 20 41 20 41 17 44 17 44 16 44 16 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -56.6093 126.1019 74.4011 -50.7667 -165.0321 65.7332 -165.9784 -49.6898 -168.9362 -40.6478 75.6409 -171.7916 66.6363 -52.3883 59.566 -62.0061 178.9693 172.2211 53.1754 -66.4346 -60.574 -179.6197 60.7703 51.0409 -70.7082 169.9458 -159.9287 78.3223 -41.0237 -53.0719 -173.9031 67.0828 158.3123 37.4811 -81.5329 -1.311 176.7159 145.2755 -36.6976 45.0446 -76.8453 169.119 -83.229 154.8812 40.8455 162.7083 40.8185 -73.2172 -62.6124 117.518 64.5135 -115.3561 178.7737 -1.0959 -54.7952 68.2449 -174.579 67.981 -168.9789 -51.8028 -175.4388 -52.3988 64.7773 57.7305 179.265 -63.5624 177.2728 -61.1927 55.9799 -65.0819 56.4526 173.6252 72.3405 -167.3021 -50.4344 -165.6832 -45.3258 71.5418 -50.519 69.8384 -173.294 1.4498 178.6141 -178.6811 -1.5168 -178.8009 0.2097 1.3189 -179.6705 -72.1807 50.4027 171.6687 167.0416 -70.375 50.8911 50.8627 173.4461 -65.2878 177.8511 -3.0522 0.4491 179.5457 177.2467 -4.1989 -0.8508 177.7037 -177.7249 0.6431 0.3691 178.7371 -0.0176 179.6914 -179.0187 0.6904 0.8898 179.9516 -178.1924 0.8694 -1.0988 179.8462 179.1935 0.1385 0.7511 179.8921 -177.831 1.31 0.2267 179.6083 -178.1709 1.2108 -0.1376 179.6539 -179.2688 0.5227 -0.3477 179.8605 -179.723 0.4852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15551 LenP2D= 48304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.29D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.00503 0.00570 0.00586 0.00791 0.00853 0.00993 0.01142 0.01154 0.01480 0.01568 0.01660 0.01803 0.01814 0.01871 0.01882 0.01897 0.01899 0.01927 0.01933 0.01934 0.01955 0.01976 0.02003 0.02024 0.02026 0.02055 0.02076 0.02686 0.03001 0.03482 0.04217 0.04417 0.04530 0.04678 0.04714 0.04768 0.05265 0.05390 0.05578 0.05663 0.06033 0.06120 0.06247 0.06633 0.07736 0.08079 0.08666 0.08873 0.08931 0.08978 0.09099 0.09140 0.09178 0.09908 0.10390 0.11852 0.12774 0.12798 0.13581 0.14691 0.15202 0.15888 0.15985 0.15997 0.15998 0.15998 0.15999 0.16000 0.16020 0.16080 0.16496 0.17831 0.19564 0.21332 0.21924 0.21991 0.21998 0.22168 0.22241 0.22598 0.22732 0.23716 0.23789 0.24032 0.24636 0.26053 0.27460 0.27982 0.28275 0.28771 0.29129 0.31259 0.31401 0.31515 0.32011 0.32073 0.32233 0.32451 0.32544 0.32828 0.32849 0.32929 0.33099 0.33166 0.33174 0.33230 0.33431 0.33562 0.33953 0.34027 0.34070 0.34078 0.34184 0.34196 0.34230 0.34241 0.34271 0.34454 0.34883 0.35532 0.38191 0.38936 0.39411 0.40069 0.42004 0.42316 0.43024 0.43291 0.43693 0.44071 0.44833 0.46232 0.48070 0.51451 RFO step: Lambda=-3.35810235D-08. 1 2 0.00018631 0.00000004 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 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2.09941 2.00739 1.87038 1.79595 1.95456 1.93280 1.89335 2.12407 2.11114 2.04748 2.13526 2.06506 2.08272 2.11330 2.07092 2.09883 2.08448 2.09553 2.10316 2.11220 2.10371 2.06701 2.11343 2.10000 2.06941 2.08285 2.09396 2.10625 2.11356 2.07598 2.09355 2.11340 2.07639 2.09335 2.06620 2.10921 2.10777 -0.97976 2.20277 1.30050 -0.88481 -2.87927 1.10884 -2.93616 -0.90919 -2.99907 -0.76089 1.26608 -3.01564 1.14525 -0.93264 1.03879 -1.08351 3.12179 3.01859 0.93882 -1.14597 -1.05502 -3.13479 1.06360 0.88862 -1.23721 2.96314 -2.79303 1.36433 -0.71850 -0.91920 -3.02590 1.18090 2.76633 0.65962 -1.41676 -0.01751 3.08920 2.54239 -0.63408 0.78606 -1.34626 2.94697 -1.44980 2.70107 0.71112 2.84172 0.70940 -1.28055 -1.08601 2.05432 1.13436 -2.00849 3.13003 -0.01282 -0.95833 1.19066 -3.04893 1.18491 -2.94929 -0.90570 -3.06355 -0.91457 1.12903 1.00379 3.12371 -1.11504 3.09134 -1.07193 0.97251 -1.13896 0.98096 3.02539 1.25953 -2.92326 -0.88306 -2.89017 -0.78978 1.25042 -0.88054 1.21985 -3.02314 0.01144 3.11022 -3.12888 -0.03011 -3.11537 0.00746 0.02506 -3.13529 -1.26213 0.87866 2.99450 2.91372 -1.22867 0.88717 0.88753 3.02832 -1.13902 3.11247 -0.04650 0.01007 3.13428 3.09234 -0.07445 -0.01559 3.10081 -3.10050 0.01254 0.00769 3.12073 0.00074 3.13659 -3.12191 0.01394 0.01646 3.14074 -3.10747 0.01680 -0.02172 3.13731 3.12564 0.00149 0.01288 3.13971 -3.10403 0.02280 0.00317 3.13441 -3.11037 0.02087 -0.00165 3.13599 -3.12833 0.00931 -0.00631 3.13924 -3.13745 0.00810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.000829 0.000186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.479852e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 12 13 4 5 6 8 9 14 7 10 24 8 25 26 9 27 28 11 29 30 31 32 33 34 12 15 13 35 36 16 37 38 18 19 17 39 20 40 20 41 21 42 22 43 44 23 45 23 46 47 1.8425 1.8968 1.4962 1.4817 1.4826 1.4736 1.4824 1.4175 1.5638 1.5364 1.123 1.5403 1.1216 1.1036 1.5358 1.102 1.1207 1.5447 1.1074 1.1077 1.1157 1.1039 1.1005 1.1135 1.4264 1.4206 1.5356 1.1105 1.1052 1.4173 1.1041 1.1047 1.4297 1.4303 1.4118 1.097 1.4117 1.095 1.4119 1.0954 1.4113 1.0935 1.4081 1.0943 1.0955 1.4121 1.0966 1.4154 1.0965 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 4 4 5 8 8 9 2 2 2 7 7 10 2 2 2 8 8 25 2 2 2 9 9 27 4 4 4 11 11 29 3 3 3 5 5 31 3 3 3 6 6 33 4 4 12 7 7 7 13 13 35 1 1 10 1 1 1 11 11 37 3 3 18 10 10 17 12 12 20 15 15 20 14 14 21 14 14 22 16 16 17 18 18 23 19 19 23 21 21 22 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 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 13 5 6 6 9 14 14 7 10 24 10 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 12 15 15 13 35 36 35 36 36 10 16 16 11 37 38 37 38 38 18 19 19 17 39 39 20 40 40 20 41 41 21 42 42 22 43 43 17 44 44 23 45 45 23 46 46 22 47 47 101.4858 112.4637 114.3857 108.7131 112.4526 119.4882 120.1319 111.15 112.8406 108.8823 113.0785 105.3591 104.977 111.4648 110.9962 109.8848 108.9118 107.7258 107.7281 110.0685 109.3071 111.544 108.576 109.2055 108.0704 116.2248 108.4096 107.6717 108.2843 109.9636 105.7872 111.4206 111.2571 109.239 108.9511 107.691 108.1623 111.5068 110.0123 110.1716 108.7235 108.3268 108.0099 125.407 117.106 117.487 115.0758 108.2775 109.4763 107.5504 108.7109 107.482 124.2425 115.4287 120.2876 115.0169 107.1645 102.898 111.9884 110.7407 108.4813 121.7024 120.9553 117.314 122.3421 118.319 119.3303 121.0836 118.6547 120.2541 119.4319 120.0651 120.5022 121.0175 120.5345 118.4326 121.0901 120.3215 118.5688 119.338 119.975 120.6794 121.0988 118.9425 119.9532 121.0879 118.9683 119.9411 118.3856 120.8494 120.7646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 13 13 12 12 12 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 9 9 9 14 14 14 8 8 8 14 14 14 8 8 9 9 2 2 2 10 10 10 24 24 24 2 2 7 7 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 15 15 4 4 12 12 7 7 7 35 35 35 36 36 36 1 1 10 10 3 3 19 19 3 3 18 18 10 10 39 39 12 12 40 40 15 15 41 41 14 14 42 42 14 14 43 43 18 18 45 45 19 19 46 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 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 21 21 21 21 22 22 22 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 16 11 37 38 7 10 24 7 10 24 8 25 26 8 25 26 9 27 28 9 27 28 5 31 32 5 31 32 6 33 34 6 33 34 18 19 18 19 11 29 30 11 29 30 11 29 30 12 15 12 15 12 15 3 31 32 3 31 32 3 31 32 3 33 34 3 33 34 3 33 34 13 35 36 13 35 36 13 35 36 1 16 1 16 17 39 17 39 1 37 38 1 37 38 1 37 38 20 40 20 40 21 42 21 42 22 43 22 43 20 41 20 41 17 44 17 44 16 44 16 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 -56.1301 126.2072 74.5128 -50.6978 -164.971 63.5186 -168.2374 -52.106 -171.8279 -43.5838 72.5475 -172.767 65.636 -53.419 59.5153 -62.0817 178.8633 172.9357 53.7691 -65.6811 -60.4449 -179.6115 60.9382 50.9245 -70.8747 169.7835 -160.0172 78.1836 -41.1582 -52.6771 -173.3884 67.6417 158.4867 37.7754 -81.1945 -1.0189 176.9938 145.6529 -36.3344 45.0524 -77.1257 168.8588 -83.0635 154.7584 40.7429 162.8349 40.6568 -73.3587 -62.2345 117.7 64.9969 -115.0685 179.3288 -0.7366 -54.9097 68.2165 -174.6891 67.8892 -168.9847 -51.8903 -175.532 -52.4058 64.6886 57.5149 178.9776 -63.8821 177.127 -61.4103 55.73 -65.2542 56.2086 173.3488 72.1677 -167.4906 -50.5944 -165.5882 -45.2465 71.6496 -50.4455 69.8962 -173.2076 0.6477 178.2031 -179.2866 -1.7312 -178.4979 0.4233 1.442 -179.6368 -72.3191 50.3408 171.5698 166.9408 -70.3993 50.8297 50.8515 173.5115 -65.2595 178.3413 -2.6558 0.5789 179.5817 177.1864 -4.2622 -0.8955 177.6559 -177.6558 0.7096 0.4413 178.8067 0.041 179.7112 -178.8696 0.8006 0.9461 179.9515 -178.0409 0.9645 -1.2474 179.7544 179.0838 0.0857 0.7374 179.8918 -177.8438 1.3106 0.1855 179.5879 -178.2079 1.1946 -0.089 179.6784 -179.2349 0.5325 -0.3686 179.8638 -179.7653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2923999999998 AuxInfo=1/0/N:23,21,22,17,20,11,18,19,15,7,16,8,9,5,6,13,14,10,4,12,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,17.3,18.3,20.3/rA:47SNNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.437381 0.000000 5.571630 2.907042 0.000000 3.363013 1.496534 4.351121 0.000000 4.729133 1.481556 2.486826 2.475781 0.000000 3.912304 1.482569 2.494244 2.512792 2.410461 0.000000 3.520570 2.521602 5.258068 1.564772 3.038961 3.871400 0.000000 5.319740 2.498254 1.471863 3.840028 1.540676 2.891117 4.362929 0.000000 4.547751 2.469827 1.483146 3.841562 2.866933 1.535687 4.963046 2.457583 0.000000 2.895406 2.530243 5.216768 1.536048 3.837700 2.889874 2.587540 5.026661 4.306895 0.000000 2.901572 2.977085 5.384518 2.639083 3.509730 4.329260 1.544381 4.417303 5.068376 3.401651 0.000000 1.842579 3.236444 5.722473 2.633248 4.676809 3.470220 3.293291 5.615743 4.603784 1.426533 3.512155 0.000000 1.897124 3.734568 6.162386 3.323669 4.661847 4.784060 2.598731 5.452040 5.516566 3.401338 1.535300 2.896371 0.000000 6.755309 4.310444 1.408690 5.759721 3.777944 3.787396 6.624855 2.483922 2.508916 6.589623 6.649985 7.021773 7.405381 0.000000 4.179692 3.574574 6.013754 2.523170 4.714755 3.606830 3.613364 5.971858 5.110521 1.420609 4.688011 2.433739 4.706629 7.347080 0.000000 2.765502 4.539014 6.825727 3.913879 5.999416 4.478867 4.604023 6.896590 5.565295 2.466567 4.837999 1.417160 3.988252 8.059796 2.797627 0.000000 4.672474 4.794584 7.078402 3.850187 6.034537 4.596478 4.844051 7.194783 6.000467 2.481346 5.754393 2.835015 5.454499 8.350809 1.411852 2.437075 0.000000 7.583383 5.163109 2.461944 6.596907 4.340537 4.952547 7.213192 2.859179 3.744990 7.603995 7.103013 8.041960 7.987703 1.418503 8.449998 9.175037 9.539436 0.000000 7.444070 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300.2923999999998 AuxInfo=1/0/N:23,21,22,17,20,11,18,19,15,7,16,8,9,5,6,13,14,10,4,12,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,17.3,18.3,20.3/rA:47SNNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.435496 0.000000 5.593994 2.911396 0.000000 3.364311 1.496196 4.350671 0.000000 4.703576 1.481703 2.490340 2.475522 0.000000 3.965142 1.482597 2.495115 2.503684 2.408965 0.000000 3.522162 2.524399 5.262089 1.563823 3.019947 3.871959 0.000000 5.299799 2.497633 1.473592 3.840287 1.540278 2.887859 4.361623 0.000000 4.603215 2.473746 1.482428 3.839607 2.868508 1.535797 4.978841 2.457165 0.000000 2.896084 2.526591 5.219646 1.536382 3.839878 2.893736 2.586433 5.022987 4.306286 0.000000 2.901607 2.983055 5.403343 2.639445 3.476560 4.355621 1.544726 4.410593 5.114522 3.399982 0.000000 1.842513 3.228643 5.728004 2.633366 4.665101 3.494283 3.295919 5.599918 4.618920 1.426424 3.512930 0.000000 1.896787 3.736691 6.185365 3.322623 4.630132 4.822751 2.599015 5.439624 5.571541 3.397083 1.535595 2.895596 0.000000 6.787455 4.323447 1.417472 5.768088 3.791800 3.795402 6.639699 2.497413 2.513262 6.599716 6.681345 7.034528 7.441001 0.000000 4.180259 3.572655 6.013068 2.523427 4.731312 3.594365 3.610009 5.976092 5.092286 1.420640 4.684458 2.433822 4.699746 7.351993 0.000000 2.765196 4.529457 6.827518 3.913939 5.990811 4.498226 4.607708 6.878689 5.571347 2.466325 4.839551 1.417326 3.988306 8.067180 2.797420 0.000000 4.672894 4.789932 7.076138 3.850405 6.048444 4.588484 4.842735 7.194206 5.980160 2.481388 5.751839 2.835368 5.448458 8.352722 1.411787 2.437112 0.000000 7.613540 5.196566 2.486623 6.629128 4.375395 4.978140 7.250977 2.895010 3.766166 7.632709 7.147333 8.064064 8.029273 1.429719 8.478828 9.190399 9.562178 0.000000 7.493032 5.227045 2.478035 6.620960 4.935960 4.335909 7.683977 3.818134 3.001529 7.224231 7.795846 7.600643 8.407355 1.430300 7.817588 8.450926 8.654895 2.442653 0.000000 4.108612 5.179503 7.433195 4.398536 6.585374 4.968149 5.256384 7.586139 6.184376 2.865713 5.819881 2.463312 5.158760 8.671974 2.438319 1.411740 1.411859 9.881784 8.941076 0.000000 8.894559 6.578322 3.775162 8.017329 5.772493 6.242731 8.662252 4.305082 4.939927 8.976759 8.531028 9.373967 9.377688 2.472943 9.780174 10.445119 10.816777 1.411318 2.814024 11.118724 0.000000 8.786173 6.599336 3.767325 8.008074 6.204207 5.743812 9.022921 4.967385 4.384369 8.630857 9.074020 8.976031 9.696232 2.471529 9.213874 9.799661 10.025712 2.814223 1.408088 10.292661 2.428539 0.000000 9.438324 7.199904 4.294356 8.643782 6.576517 6.584324 9.476910 5.184586 5.210040 9.438305 9.420452 9.799517 10.152968 2.877535 10.127547 10.738220 11.044913 2.458615 2.458481 11.323578 1.412144 1.415369 0.000000 4.455291 2.141764 4.607032 1.122966 2.664781 2.863789 2.153341 4.142991 4.267522 2.124446 3.525831 3.476979 4.346520 5.989663 2.480461 4.584771 3.891963 6.857562 6.796605 4.759668 8.217639 8.165922 8.815268 0.000000 5.553741 2.155101 2.806290 2.800383 1.121633 2.693973 3.514201 2.179543 3.299364 4.135477 4.316998 5.195922 5.497905 4.001469 4.718126 6.436431 6.062693 4.631751 5.018328 6.811181 5.954282 6.258157 6.675840 2.517253 0.000000 4.822441 2.127365 3.419308 2.679055 1.103580 3.377043 2.598403 2.150675 3.861151 4.169061 2.931294 4.955629 4.309054 4.615965 5.142883 6.347401 6.498857 4.945853 5.868629 7.015228 6.333428 7.071831 7.290478 2.911243 1.797158 0.000000 3.462680 2.119622 3.431837 2.708877 3.370929 1.101972 4.116151 3.886882 2.156684 2.473029 4.537337 2.780267 4.656694 4.630451 3.119352 3.570860 3.856727 5.869606 4.979513 4.042008 7.082758 6.365262 7.314429 3.209472 3.702033 4.220796 0.000000 4.931918 2.162008 2.791523 2.843083 2.692469 1.120677 4.306404 3.292740 2.178749 3.262941 5.085146 4.154075 5.678114 3.983280 3.554812 5.040799 4.571213 5.202805 4.384967 5.222282 6.404410 5.762649 6.660744 2.752781 2.489333 3.711234 1.798997 0.000000 4.548157 2.901203 5.290113 2.183051 2.836872 4.291223 1.107405 4.213226 5.305406 3.481049 2.164692 4.353975 3.512796 6.610084 4.323039 5.664165 5.643624 7.073365 7.747741 6.217214 8.469684 9.035416 9.374539 2.332117 3.157900 2.150361 4.763459 4.560989 0.000000 3.836791 3.450280 6.281681 2.173542 4.056612 4.649309 1.107716 5.446323 5.888289 2.667003 2.186697 3.335837 2.792540 7.677738 3.429720 4.445900 4.521733 8.337198 8.664256 4.954553 9.748215 10.024984 10.532067 2.541859 4.409885 3.652259 4.716843 4.995815 1.766596 0.000000 4.911378 2.812827 2.146687 4.139266 2.175617 3.388194 4.408666 1.115660 2.828255 5.246688 4.063384 5.575823 4.986644 2.951763 6.380799 6.874554 7.548032 3.118049 4.280709 7.760214 4.477596 5.344323 5.446405 4.680856 3.093982 2.424122 4.211644 4.057973 4.367207 5.510830 0.000000 6.329503 3.426683 2.112395 4.620128 2.150480 3.840989 4.996156 1.103939 3.398675 5.922522 5.107607 6.606966 6.286737 2.664385 6.794591 7.906252 8.068252 2.608735 4.041305 8.560305 3.933975 4.994424 4.971909 4.743234 2.422588 2.481452 4.892861 4.029701 4.617696 6.069323 1.797552 0.000000 5.304136 3.417248 2.127293 4.647191 3.850021 2.157528 5.921225 3.404000 1.100524 4.886881 6.131987 5.156482 6.476744 2.678846 5.461687 5.895000 6.175268 4.075958 2.594552 6.363805 5.032708 3.933578 4.997052 4.969076 4.084106 4.891936 2.480641 2.465096 6.278147 6.761280 3.833665 4.214389 0.000000 4.014412 2.737698 2.139132 4.090213 3.308092 2.161940 5.031807 2.786610 1.113498 4.441048 4.842317 4.427153 5.096965 2.974713 5.428277 5.370820 6.232509 4.026011 3.508262 6.200211 5.168913 4.773129 5.497823 4.760215 4.011897 4.112672 2.443148 3.089118 5.483447 5.944502 2.702507 3.809831 1.791310 0.000000 3.842387 3.945951 6.191801 3.556061 4.151812 5.375426 2.166886 5.035985 6.074380 4.384753 1.110509 4.520579 2.149355 7.409528 5.580901 5.785930 6.650492 7.707960 8.611744 6.743191 9.069385 9.840753 10.065381 4.279075 4.940835 3.363724 5.627090 6.048418 2.382397 2.568962 4.626444 5.565242 7.124263 5.798490 0.000000 3.004435 2.574663 4.544811 2.824913 2.882040 3.912573 2.178580 3.514791 4.382630 3.755184 1.105239 3.855447 2.160673 5.743619 5.102958 5.231556 6.213940 6.134872 6.904254 6.269060 7.500187 8.133599 8.414914 3.736724 3.888161 2.405808 4.245254 4.733858 2.571401 3.094340 3.023971 4.238385 5.445817 4.040959 1.786675 0.000000 2.460291 4.403100 7.059690 3.634717 5.349974 5.450938 2.820727 6.331765 6.385360 3.446491 2.201549 2.943758 1.104132 8.367406 4.543686 3.803625 5.149338 9.011536 9.297119 4.844267 10.378243 10.620725 11.131652 4.530073 6.089312 5.005017 5.182025 6.195974 3.763780 2.560388 5.979590 7.156759 7.238873 5.994749 2.580321 3.095192 0.000000 2.398645 4.536580 6.681090 4.337509 5.303438 5.601806 3.542378 5.892351 6.129045 4.455166 2.186276 3.804820 1.104665 7.830121 5.774480 4.772260 6.459115 8.291286 8.827470 6.036354 9.587074 10.045811 10.409345 5.375578 6.264709 4.909869 5.454580 6.536902 4.318791 3.778712 5.251761 6.705992 7.046213 5.498467 2.433451 2.542139 1.792391 0.000000 5.060496 3.739677 6.023122 2.671477 4.620779 3.780067 3.757744 5.950557 5.305581 2.167966 5.066772 3.425556 5.368399 7.343764 1.096962 3.894358 2.171102 8.436045 7.826544 3.429721 9.724503 9.202708 10.086421 2.144952 4.359157 5.030023 3.575314 3.443878 4.212343 3.597298 6.511501 6.633511 5.666046 5.825369 5.878451 5.460096 5.233335 6.465529 0.000000 2.823156 5.268290 7.415204 4.795850 6.734344 5.232955 5.341458 7.486908 6.111262 3.448610 5.296830 2.167108 4.190336 8.585147 3.892189 1.095024 3.433165 9.677265 8.935256 2.179412 10.893236 10.237822 11.165694 5.570367 7.288899 7.058415 4.271086 5.892588 6.433559 5.193681 7.347503 8.548864 6.406742 5.734955 6.195556 5.653969 4.013387 4.761936 4.989146 0.000000 5.768076 5.658231 7.809151 4.700849 6.819321 5.360968 5.701735 7.990174 6.754219 3.466492 6.731124 3.930672 6.493851 9.047211 2.177743 3.435303 1.095402 10.288660 9.263329 2.182481 11.510058 10.606903 11.673751 4.530995 6.685999 7.296095 4.683455 5.153268 6.402319 5.314004 8.437373 8.806574 6.848467 7.112008 7.589724 7.211386 6.137163 7.517109 2.497953 4.347178 0.000000 7.419014 5.020418 2.744075 6.391847 4.028594 5.120903 6.790162 2.552777 4.089042 7.533179 6.598305 7.981910 7.587182 2.197395 8.471483 9.205371 9.637810 1.093532 3.445609 9.966385 2.158067 3.906907 3.434193 6.650507 4.388325 4.374189 6.061886 5.421954 6.519177 7.892114 2.604749 2.053162 4.642749 4.250850 7.032668 5.573934 8.578833 7.792853 8.420371 9.696431 10.409311 0.000000 7.217019 5.073925 2.725392 6.369951 5.045015 3.936200 7.590524 4.190746 2.741113 6.772826 7.808751 7.131915 8.301839 2.196260 7.235874 7.847785 7.952013 3.445078 1.094284 8.229657 3.907696 2.157284 3.436392 6.521082 5.068629 6.072247 4.416694 3.901203 7.760838 8.494198 4.716893 4.597980 1.980988 3.356631 8.714403 7.010398 9.119287 8.803096 7.274307 8.344140 8.503935 4.370128 0.000000 4.939001 6.241765 8.381595 5.493865 7.657272 5.935730 6.322355 8.613998 7.075665 3.961167 6.833720 3.452285 6.054309 9.569594 3.437500 2.176824 2.184457 10.815353 9.737819 1.095511 12.013746 11.055251 12.142191 5.827438 7.870220 8.106032 4.955347 6.161931 7.290350 5.963628 8.774406 9.601457 7.150990 7.061142 7.733298 7.295118 5.673835 6.858118 4.342407 2.510847 2.526822 10.948557 8.964633 0.000000 9.596476 7.322358 4.650088 8.737192 6.399903 7.141418 9.236596 4.924137 5.881662 9.784169 9.026371 10.181201 9.932573 3.456833 10.640132 11.306314 11.726081 2.166189 3.910543 12.029805 1.096631 3.427785 2.177880 8.942117 6.605223 6.814568 8.012787 7.328248 8.964263 10.335817 4.986405 4.396777 6.066155 6.041331 9.455137 7.977664 10.952798 10.066218 10.567416 11.739578 12.440988 2.462768 5.004311 12.949234 0.000000 9.422817 7.357504 4.639370 8.722697 7.084893 6.350118 9.835799 5.935759 5.036263 9.212742 9.931543 9.522706 10.470417 3.455564 9.694645 10.225783 10.394396 3.910664 2.163486 10.637695 3.427115 1.096523 2.180562 8.855614 7.086644 8.008236 6.854993 6.302681 9.902583 10.799862 6.334372 6.020113 4.382431 5.434177 10.749361 9.023249 11.365566 10.843061 9.694420 10.639018 10.911573 5.003404 2.462545 11.323862 4.342122 0.000000 10.478589 8.294604 5.389173 9.738237 7.654269 7.662522 10.562358 6.251963 6.278297 10.523802 10.482519 10.866877 11.206889 3.972426 11.196867 11.779945 12.091346 3.452487 3.451322 12.358762 2.186004 2.188016 1.094892 9.898139 7.731808 8.343949 8.369264 7.717057 10.442670 11.621260 6.479985 5.981469 6.007166 6.535268 11.105422 9.463553 12.197468 11.428641 11.147517 12.182462 12.701260 4.335797 4.337071 13.153909 2.521162 2.522733 0.000000 0.4861139 0.1163867 0.1077931 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= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15540 LenP2D= 48253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1282.40769685538 -1282.51343511209 -0.105738256712 -1282.74426165468 -0.230826542585 -1282.74423619805 0.000025456627 -1282.76840636356 -0.024170165508 -1282.76973147476 -0.001325111201 -1282.76976927482 -0.000037800061 -1282.76977930507 -0.000010030256 -1282.76986571157 -0.000086406498 -1282.76986527501 0.000000436558 -1282.76986638034 -0.000001105331 -1282.76986661222 -0.000000231877 -1282.76986664007 -0.000000027849 -1282.76986664109 -0.000000001020 -1282.76986664134 -0.000000000253 -1282.76986664127 0.000000000071 -1282.76986664131 -0.000000000041 -1282.76986664 17 1.277123134531e+03 -7.052900207794e+03 2.466815808985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03148833e+00 -3.71655657e-01 -7.37713983e-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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000051843 -0.000027924 -0.000007811 -0.000001888 0.000274678 0.000388091 -0.005725512 0.000395267 -0.000556170 0.000151392 -0.000032360 -0.000152729 -0.000089856 -0.000359237 0.000112144 -0.000111751 -0.000133776 -0.000217920 0.000153354 -0.000034813 -0.000155425 -0.001522891 -0.000269495 -0.001116066 -0.000024954 -0.000379973 -0.000542888 -0.000080890 -0.000117090 0.000074261 0.000017540 0.000010671 -0.000012079 0.000119760 0.000072037 -0.000003280 -0.000007812 0.000005231 -0.000002936 -0.002741399 0.002999897 0.000335442 -0.000032918 -0.000070032 -0.000006486 0.000008887 0.000017620 0.000006154 -0.000007893 0.000008835 0.000002541 -0.001962396 -0.008065288 -0.001617217 -0.008528880 0.002206465 -0.000769156 -0.000007521 0.000003297 -0.000003275 0.008306131 -0.002065360 0.000819387 0.005474831 0.005941564 0.001954870 0.006360408 -0.002014924 0.000521594 0.000035018 0.000193205 0.000056567 0.000020836 -0.000066383 0.000003013 -0.000128695 -0.000022755 -0.000002587 -0.000098636 -0.000029935 -0.000026029 -0.000002876 -0.000067478 0.000034104 -0.000058451 -0.000001707 -0.000034729 -0.000021793 0.000032870 0.000081760 0.000009580 -0.000210259 0.000055580 -0.001081475 0.000375337 0.000199850 0.000259274 0.000239101 -0.000071695 0.000091990 -0.000054413 -0.000032351 0.000009941 0.000001603 -0.000000576 0.000000996 -0.000000736 0.000023441 -0.000003755 -0.000013805 0.000010523 0.000008193 0.000004314 0.000009754 0.000005175 -0.000003952 -0.000001072 0.000005140 0.000007664 0.000001022 -0.000009657 -0.000005009 -0.000005927 0.001011866 0.001444707 0.000582089 -0.000543250 -0.000138857 -0.000051438 0.000006178 0.000008791 -0.000000633 0.000458472 0.000215850 0.000127426 0.000258970 -0.000081303 0.000020729 0.000073060 -0.000192140 -0.000029868 0.008528880 0.001679834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1282.77040584701 -1282.77044583582 -0.000039988807 -1282.77044428349 0.000001552332 -1282.77044637748 -0.000002093997 -1282.77044642754 -0.000000050057 -1282.77044644088 -0.000000013335 -1282.77044644125 -0.000000000377 -1282.77044644129 -0.000000000037 -1282.77044644125 0.000000000040 -1282.77044644 9 1.276996681608e+03 -7.046317909551e+03 2.463595978300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.074184 -14.006544 -13.990816 -9.938761 -9.936734 -9.934534 -9.926175 -9.924209 -9.922501 -9.922433 -9.921524 -9.914647 -9.912212 -9.911234 -9.910726 -9.910690 -9.900913 -9.898895 -9.892996 -9.892950 -9.888680 -9.888175 -9.884426 -7.675397 -5.698897 -5.693938 -5.684136 -0.868440 -0.835393 -0.787500 -0.753941 -0.737719 -0.710857 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1.307003 1.316841 1.349295 1.356922 1.382956 1.413033 1.492034 1.500055 1.563449 1.584135 1.630318 5.163398 5.205193 5.266313 7.512901 22.310711 22.343973 22.502019 22.529004 22.552376 22.567787 22.569650 22.572553 22.594737 22.617867 22.632790 22.652704 22.659541 22.673363 22.682370 22.697115 22.700234 22.705101 22.787857 22.790620 31.559447 31.578340 191.769313 121.096047 22.047214 22.048663 15.958488 15.954550 15.957264 15.957307 15.957761 15.956826 15.954573 15.957160 15.956829 15.955656 15.955330 15.954522 15.954834 15.957302 15.957884 15.956111 15.955901 15.954917 15.954952 15.956200 18.392553 17.452278 17.460203 17.473045 1.691021 1.773384 1.530196 1.510735 1.512642 1.645920 1.471271 1.558163 1.624303 1.641967 1.616149 1.708537 1.688856 1.502201 1.528667 1.430676 1.530358 1.488432 1.380710 1.573345 1.318832 1.137103 1.112079 1.159292 1.135268 1.138431 1.332779 1.195803 1.175221 1.237487 1.311477 1.273356 1.246053 1.251964 1.275606 1.272409 1.226122 1.242035 1.225191 1.178271 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1.276996681608D+03 PT3927.200S 2017-12-11T18:41:18.000+01:00 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 S N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.197659 -0.110834 -0.165852 -0.122706 -0.382525 -0.353183 -0.467189 -0.414668 -0.399820 0.533550 -0.320799 -0.407582 -0.687673 0.477045 -0.451458 -0.247202 -0.238206 -0.375569 -0.382357 -0.243490 -0.242854 -0.226764 -0.272760 0.183887 0.191944 0.210691 0.235316 0.186164 0.211051 0.222316 0.208915 0.211881 0.202536 0.225541 0.195686 0.243205 0.257554 0.253726 0.238124 0.258059 0.229958 0.230419 0.216982 0.231673 0.216881 0.218468 0.224263 0.00000 -9.93453 -9.92617 -9.92421 -9.92250 -9.92243 -9.92152 -9.91465 -9.91221 -9.91123 -9.91073 -9.91069 -9.90091 -9.89889 -9.89300 -9.89295 -9.88868 -9.88817 -9.88443 -7.67540 -5.69890 -5.69394 -5.68414 -0.86844 -0.83539 -0.78750 -0.75394 -0.73772 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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 0.74104 1.22734 0.97801 1.00740 1.07633 0.85206 1.80921 1.78837 1.79775 0.20943 0.21248 0.21138 0.83488 0.57100 0.68679 0.87974 0.30036 0.61720 1.15941 0.83083 0.82790 0.79305 0.88637 0.96280 1.15760 0.08103 0.09535 0.31262 1.15917 0.83108 0.81236 0.74333 0.92843 0.98356 1.16178 0.07404 0.11697 0.35860 1.17438 0.81395 0.72481 0.65008 0.80100 0.88765 0.89617 -0.00410 0.06186 0.11605 1.17430 0.81411 0.72866 0.64700 0.84522 0.91614 0.87865 0.04264 0.15978 0.17633 1.17430 0.81412 0.73058 0.64014 0.90191 0.81518 0.92490 0.08409 0.09104 0.17461 1.17431 0.81415 0.72332 0.65400 0.91375 0.85489 0.88527 0.23520 0.07423 0.14355 1.17429 0.81417 0.72964 0.64952 0.90174 0.81468 0.92777 0.10215 0.11517 0.18385 1.17430 0.81414 0.73072 0.64850 0.83955 0.90808 0.89421 0.06423 0.15915 0.16691 1.17440 0.81383 0.75231 0.42641 0.82383 0.85734 0.89569 0.07884 -0.00381 -0.34938 1.17429 0.81425 0.72464 0.60621 0.91524 0.89033 0.85330 0.16168 0.15390 0.02722 1.17443 0.81376 0.73385 0.71397 0.83522 0.85009 0.87951 0.20349 0.13634 0.06623 1.17438 0.81419 0.71887 0.77758 0.91756 0.80636 0.90089 0.22898 0.17626 0.17396 1.17442 0.81410 0.76769 0.30515 0.83495 0.93862 0.79055 -0.09987 -0.17778 0.17998 1.17440 0.81400 0.75379 0.54858 0.82825 0.85767 0.92421 0.19400 0.12345 0.23106 1.17441 0.81402 0.75526 0.53438 0.81132 0.86000 0.93645 0.14714 0.01128 0.20221 1.17441 0.81414 0.75394 0.52883 0.82183 0.87033 0.91545 0.16197 0.16476 0.03309 1.17432 0.81413 0.74593 0.53566 0.91119 0.91447 0.80783 0.01950 0.16789 0.28587 1.17433 0.81414 0.74698 0.52898 0.91999 0.90320 0.80725 0.10958 0.11673 0.25923 1.17442 0.81414 0.75523 0.53907 0.82714 0.86938 0.90766 0.20651 0.14863 0.00147 1.17442 0.81411 0.75436 0.53287 0.91738 0.92584 0.75739 0.06205 0.05906 0.23931 1.17443 0.81413 0.75545 0.52323 0.91125 0.93002 0.75895 -0.00439 0.11890 0.24637 1.17438 0.81421 0.75029 0.52547 0.92614 0.90096 0.78907 0.14737 -0.01182 0.25416 0.51544 0.29999 0.50937 0.29882 0.51836 0.26910 0.51453 0.25101 0.50974 0.30539 0.51640 0.27030 0.51213 0.26526 0.51023 0.28078 0.51535 0.27269 0.51777 0.28029 0.50976 0.26467 0.51229 0.29153 0.50942 0.24822 0.51000 0.23245 0.51037 0.23592 0.51669 0.24528 0.51402 0.22820 0.51574 0.25437 0.51929 0.25105 0.51829 0.26598 0.51533 0.25307 0.51712 0.26641 0.51699 0.26555 0.51629 0.25961 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 S N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.199219 -0.106966 -0.169310 -0.121847 -0.382842 -0.350868 -0.472683 -0.412977 -0.399782 0.530524 -0.321058 -0.406900 -0.689027 0.472192 -0.449405 -0.246461 -0.238729 -0.376791 -0.380403 -0.243651 -0.236788 -0.228338 -0.270226 0.184566 0.191814 0.212542 0.234456 0.184862 0.213305 0.222615 0.208991 0.211954 0.201942 0.225569 0.196185 0.242360 0.257545 0.253716 0.238025 0.257779 0.229888 0.229653 0.215731 0.231596 0.216463 0.217459 0.224101 0.00000 -1.01878042e+00 -3.68364080e-01 -7.44716920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5895 -0.9363 -1.8929 3.3414 -147.5173 -129.5563 -147.4347 -3.4909 3.6686 2.3441 -6.0145 11.9464 -5.9319 -3.4909 3.6686 2.3441 36.1379 26.9184 -59.0338 6.2371 24.7617 -1.9919 -5.5958 14.2725 -9.7118 10.3523 -10752.8945 -2005.6090 -1131.4488 -203.7366 94.0777 -30.9947 -10.6694 41.4705 -4.7225 -1896.1091 -2118.7720 -509.7320 50.1870 12.9968 -49.1619 0 -1282.7704464 5.581E-9 1.698E-5 -4.4716507,8.8818812,-4.4102305,-2.5954225,2.727547,1.7428106 C01 [X(C20H24N2S1)] -1.0187804 -0.3683641 -0.7447169 @ 0.000008822 0.000001069 -0.000007027 0.000008352 -0.000018449 0.000055662 0.000051284 -0.000013245 0.000007409 -0.000084722 0.000005759 -0.000039768 0.000019057 -0.000007066 -0.000016384 0.000033743 0.000030621 -0.000009464 0.000022114 0.000016386 0.000022889 -0.000004224 0.000021692 0.000002216 -0.000020947 -0.000011536 -0.000007369 0.000017839 -0.000009276 -0.000002111 -0.000004641 -0.000002347 0.000008162 -0.000002852 0.000002168 -0.000003752 -0.000000692 -0.000003958 0.000005527 -0.000083240 -0.000036375 -0.000004709 0.000004070 0.000008771 -0.000003329 -0.000001375 0.000003643 -0.000000707 0.000001873 -0.000000588 -0.000001562 0.000015509 0.000025923 0.000005340 0.000051876 0.000029624 0.000011618 0.000000865 0.000000217 0.000002846 -0.000022981 -0.000038825 -0.000014535 -0.000035438 -0.000002942 -0.000016458 0.000024419 0.000021362 0.000012705 0.000006383 -0.000004453 0.000006741 -0.000003778 0.000001087 -0.000001764 -0.000005519 -0.000004846 0.000002846 0.000001003 -0.000003173 0.000005723 -0.000004735 -0.000004824 0.000000444 0.000003598 -0.000002366 0.000001119 -0.000002449 0.000001629 -0.000002149 0.000005122 -0.000003506 -0.000001194 0.000007000 -0.000011570 -0.000001194 -0.000007530 0.000008171 -0.000001743 0.000009606 0.000001730 0.000000939 -0.000001365 0.000000671 0.000001656 0.000006552 0.000005597 -0.000007721 -0.000000601 0.000001283 0.000001437 -0.000001662 0.000001268 0.000000488 -0.000001422 -0.000001155 0.000001729 0.000000257 0.000001813 0.000000098 0.000001095 0.000001029 0.000000222 -0.000008058 -0.000017335 -0.000007137 -0.000001341 0.000002375 -0.000001528 0.000000392 0.000001188 -0.000001077 0.000000632 0.000002355 -0.000000531 0.000004477 0.000004803 -0.000000703 -0.000006366 -0.000004398 -0.000003902 300.2923999999998 AuxInfo=1/0/N:23,21,22,17,20,11,18,19,15,7,16,8,9,5,6,13,14,10,4,12,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,17.3,18.3,20.3/rA:47SNNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000210821 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2923999999998 0 1 AuxInfo=1/0/N:23,21,22,17,20,11,18,19,15,7,16,8,9,5,6,13,14,10,4,12,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,17.3,18.3,20.3/rA:47SNNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9775.inp" -scrdir="/scratch/" chk=000210821-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 000210821 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000086 0.000018 0.051199 0.012630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.979970e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.9547306358 286 660 286 87 87 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2923999999998 AuxInfo=1/0/N:23,21,22,17,20,11,18,19,15,7,16,8,9,5,6,13,14,10,4,12,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,17.3,18.3,20.3/rA:47SNNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.435497 0.000000 5.593995 2.911396 0.000000 3.364311 1.496197 4.350671 0.000000 4.703576 1.481703 2.490341 2.475522 0.000000 3.965142 1.482596 2.495115 2.503683 2.408965 0.000000 3.522162 2.524399 5.262090 1.563824 3.019947 3.871959 0.000000 5.299799 2.497633 1.473591 3.840287 1.540278 2.887859 4.361623 0.000000 4.603215 2.473746 1.482428 3.839607 2.868508 1.535797 4.978841 2.457165 0.000000 2.896085 2.526591 5.219647 1.536382 3.839879 2.893736 2.586433 5.022988 4.306287 0.000000 2.901608 2.983056 5.403344 2.639446 3.476560 4.355621 1.544727 4.410595 5.114523 3.399982 0.000000 1.842513 3.228644 5.728005 2.633366 4.665101 3.494283 3.295920 5.599919 4.618920 1.426424 3.512930 0.000000 1.896788 3.736692 6.185366 3.322624 4.630133 4.822751 2.599015 5.439625 5.571541 3.397083 1.535595 2.895597 0.000000 6.787455 4.323447 1.417471 5.768088 3.791801 3.795403 6.639700 2.497413 2.513262 6.599717 6.681346 7.034529 7.441002 0.000000 4.180259 3.572656 6.013068 2.523426 4.731312 3.594365 3.610009 5.976092 5.092287 1.420640 4.684458 2.433822 4.699746 7.351994 0.000000 2.765195 4.529457 6.827518 3.913939 5.990811 4.498225 4.607707 6.878689 5.571347 2.466324 4.839550 1.417325 3.988306 8.067180 2.797420 0.000000 4.672894 4.789933 7.076139 3.850405 6.048444 4.588484 4.842736 7.194206 5.980161 2.481388 5.751840 2.835369 5.448459 8.352723 1.411787 2.437112 0.000000 7.613540 5.196565 2.486622 6.629128 4.375395 4.978140 7.250977 2.895009 3.766166 7.632709 7.147334 8.064064 8.029273 1.429719 8.478829 9.190398 9.562179 0.000000 7.493032 5.227045 2.478035 6.620960 4.935960 4.335909 7.683978 3.818134 3.001530 7.224232 7.795847 7.600644 8.407356 1.430300 7.817588 8.450926 8.654896 2.442653 0.000000 4.108612 5.179503 7.433196 4.398536 6.585373 4.968149 5.256384 7.586139 6.184376 2.865712 5.819881 2.463312 5.158760 8.671974 2.438318 1.411741 1.411858 9.881783 8.941077 0.000000 8.894560 6.578322 3.775161 8.017329 5.772493 6.242731 8.662252 4.305082 4.939927 8.976759 8.531028 9.373967 9.377688 2.472943 9.780174 10.445119 10.816777 1.411318 2.814024 11.118724 0.000000 8.786173 6.599336 3.767325 8.008074 6.204208 5.743813 9.022922 4.967385 4.384369 8.630858 9.074021 8.976032 9.696233 2.471529 9.213874 9.799661 10.025713 2.814223 1.408088 10.292661 2.428539 0.000000 9.438325 7.199905 4.294356 8.643783 6.576518 6.584325 9.476911 5.184587 5.210041 9.438306 9.420453 9.799518 10.152969 2.877535 10.127547 10.738220 11.044914 2.458615 2.458480 11.323578 1.412144 1.415369 0.000000 4.455291 2.141764 4.607032 1.122966 2.664780 2.863788 2.153341 4.142991 4.267522 2.124446 3.525831 3.476980 4.346520 5.989664 2.480460 4.584771 3.891963 6.857562 6.796606 4.759667 8.217639 8.165922 8.815268 0.000000 5.553742 2.155101 2.806290 2.800383 1.121633 2.693973 3.514201 2.179544 3.299365 4.135478 4.316999 5.195923 5.497905 4.001470 4.718126 6.436431 6.062693 4.631752 5.018329 6.811180 5.954282 6.258157 6.675841 2.517252 0.000000 4.822441 2.127365 3.419309 2.679055 1.103579 3.377043 2.598403 2.150675 3.861151 4.169061 2.931294 4.955629 4.309054 4.615966 5.142883 6.347400 6.498858 4.945853 5.868629 7.015228 6.333428 7.071831 7.290479 2.911244 1.797159 0.000000 3.462680 2.119622 3.431838 2.708876 3.370930 1.101973 4.116151 3.886882 2.156684 2.473029 4.537337 2.780267 4.656694 4.630452 3.119351 3.570859 3.856727 5.869606 4.979514 4.042008 7.082758 6.365263 7.314430 3.209471 3.702033 4.220796 0.000000 4.931918 2.162008 2.791523 2.843083 2.692469 1.120677 4.306405 3.292740 2.178749 3.262942 5.085147 4.154076 5.678114 3.983281 3.554812 5.040798 4.571213 5.202805 4.384968 5.222282 6.404410 5.762649 6.660745 2.752780 2.489333 3.711234 1.798997 0.000000 4.548157 2.901202 5.290113 2.183051 2.836871 4.291222 1.107404 4.213226 5.305405 3.481048 2.164692 4.353975 3.512796 6.610084 4.323038 5.664164 5.643624 7.073365 7.747741 6.217213 8.469683 9.035416 9.374539 2.332117 3.157900 2.150361 4.763458 4.560988 0.000000 3.836792 3.450280 6.281682 2.173542 4.056611 4.649308 1.107716 5.446324 5.888289 2.667003 2.186697 3.335838 2.792540 7.677738 3.429720 4.445899 4.521733 8.337197 8.664257 4.954553 9.748215 10.024984 10.532068 2.541859 4.409884 3.652259 4.716843 4.995815 1.766596 0.000000 4.911379 2.812826 2.146687 4.139267 2.175617 3.388193 4.408666 1.115660 2.828254 5.246688 4.063385 5.575823 4.986645 2.951762 6.380799 6.874554 7.548032 3.118048 4.280709 7.760213 4.477596 5.344323 5.446405 4.680856 3.093983 2.424123 4.211644 4.057973 4.367207 5.510830 0.000000 6.329503 3.426682 2.112394 4.620128 2.150480 3.840989 4.996156 1.103938 3.398674 5.922522 5.107607 6.606966 6.286737 2.664385 6.794590 7.906251 8.068252 2.608735 4.041304 8.560304 3.933975 4.994424 4.971910 4.743234 2.422588 2.481452 4.892861 4.029701 4.617696 6.069322 1.797551 0.000000 5.304136 3.417248 2.127293 4.647191 3.850021 2.157529 5.921225 3.404000 1.100524 4.886881 6.131988 5.156483 6.476745 2.678846 5.461688 5.895000 6.175268 4.075958 2.594553 6.363804 5.032708 3.933578 4.997052 4.969076 4.084107 4.891937 2.480642 2.465096 6.278147 6.761280 3.833665 4.214389 0.000000 4.014412 2.737698 2.139132 4.090214 3.308092 2.161941 5.031808 2.786610 1.113498 4.441049 4.842318 4.427154 5.096966 2.974713 5.428278 5.370820 6.232510 4.026011 3.508262 6.200211 5.168912 4.773129 5.497823 4.760216 4.011898 4.112673 2.443149 3.089119 5.483447 5.944503 2.702506 3.809830 1.791310 0.000000 3.842387 3.945952 6.191801 3.556061 4.151812 5.375426 2.166885 5.035985 6.074380 4.384753 1.110509 4.520579 2.149354 7.409528 5.580900 5.785929 6.650492 7.707960 8.611745 6.743191 9.069386 9.840753 10.065381 4.279075 4.940835 3.363724 5.627090 6.048418 2.382397 2.568962 4.626444 5.565243 7.124263 5.798491 0.000000 3.004436 2.574663 4.544812 2.824913 2.882040 3.912573 2.178580 3.514792 4.382629 3.755184 1.105239 3.855447 2.160673 5.743619 5.102957 5.231555 6.213941 6.134872 6.904255 6.269060 7.500187 8.133600 8.414915 3.736724 3.888161 2.405808 4.245254 4.733859 2.571401 3.094340 3.023971 4.238385 5.445817 4.040959 1.786675 0.000000 2.460291 4.403100 7.059690 3.634716 5.349973 5.450938 2.820727 6.331765 6.385359 3.446490 2.201548 2.943757 1.104132 8.367406 4.543685 3.803624 5.149338 9.011535 9.297119 4.844266 10.378242 10.620725 11.131652 4.530072 6.089311 5.005017 5.182024 6.195974 3.763780 2.560387 5.979590 7.156758 7.238873 5.994749 2.580320 3.095191 0.000000 2.398646 4.536580 6.681091 4.337510 5.303439 5.601806 3.542378 5.892352 6.129044 4.455166 2.186276 3.804820 1.104665 7.830122 5.774479 4.772259 6.459115 8.291286 8.827471 6.036354 9.587074 10.045812 10.409346 5.375578 6.264709 4.909869 5.454580 6.536902 4.318790 3.778713 5.251762 6.705992 7.046213 5.498468 2.433451 2.542139 1.792391 0.000000 5.060496 3.739678 6.023122 2.671477 4.620779 3.780067 3.757744 5.950557 5.305581 2.167967 5.066773 3.425557 5.368400 7.343764 1.096962 3.894358 2.171102 8.436045 7.826544 3.429721 9.724502 9.202708 10.086421 2.144951 4.359157 5.030023 3.575313 3.443878 4.212343 3.597299 6.511501 6.633511 5.666046 5.825370 5.878451 5.460096 5.233335 6.465529 0.000000 2.823156 5.268290 7.415205 4.795850 6.734344 5.232955 5.341458 7.486908 6.111261 3.448609 5.296830 2.167108 4.190336 8.585147 3.892189 1.095024 3.433165 9.677265 8.935256 2.179413 10.893236 10.237823 11.165694 5.570367 7.288898 7.058414 4.271086 5.892588 6.433558 5.193681 7.347503 8.548863 6.406742 5.734955 6.195555 5.653969 4.013386 4.761936 4.989146 0.000000 5.768076 5.658231 7.809151 4.700848 6.819320 5.360967 5.701735 7.990173 6.754218 3.466491 6.731124 3.930671 6.493851 9.047211 2.177742 3.435303 1.095402 10.288659 9.263329 2.182481 11.510057 10.606903 11.673751 4.530994 6.685998 7.296094 4.683454 5.153267 6.402318 5.314003 8.437372 8.806573 6.848467 7.112009 7.589724 7.211386 6.137162 7.517109 2.497953 4.347178 0.000000 7.419015 5.020418 2.744074 6.391847 4.028594 5.120903 6.790162 2.552777 4.089042 7.533179 6.598305 7.981911 7.587183 2.197396 8.471483 9.205371 9.637810 1.093532 3.445609 9.966384 2.158068 3.906908 3.434194 6.650506 4.388325 4.374189 6.061887 5.421954 6.519176 7.892114 2.604748 2.053162 4.642750 4.250849 7.032669 5.573934 8.578833 7.792853 8.420370 9.696431 10.409310 0.000000 7.217020 5.073925 2.725392 6.369952 5.045016 3.936201 7.590525 4.190746 2.741114 6.772827 7.808752 7.131915 8.301840 2.196260 7.235875 7.847785 7.952014 3.445078 1.094284 8.229658 3.907696 2.157284 3.436392 6.521083 5.068630 6.072248 4.416695 3.901204 7.760839 8.494199 4.716893 4.597980 1.980988 3.356631 8.714404 7.010399 9.119287 8.803097 7.274307 8.344140 8.503935 4.370129 0.000000 4.939001 6.241765 8.381595 5.493865 7.657272 5.935730 6.322355 8.613998 7.075665 3.961166 6.833720 3.452285 6.054309 9.569594 3.437500 2.176825 2.184457 10.815353 9.737819 1.095511 12.013745 11.055252 12.142191 5.827437 7.870220 8.106032 4.955347 6.161931 7.290350 5.963628 8.774406 9.601456 7.150990 7.061142 7.733297 7.295118 5.673835 6.858117 4.342408 2.510847 2.526822 10.948557 8.964633 0.000000 9.596477 7.322357 4.650088 8.737192 6.399903 7.141418 9.236596 4.924136 5.881662 9.784169 9.026371 10.181201 9.932573 3.456833 10.640132 11.306313 11.726082 2.166189 3.910543 12.029804 1.096631 3.427786 2.177881 8.942117 6.605223 6.814568 8.012787 7.328248 8.964262 10.335816 4.986404 4.396777 6.066155 6.041331 9.455137 7.977664 10.952797 10.066219 10.567415 11.739578 12.440988 2.462768 5.004311 12.949234 0.000000 9.422817 7.357504 4.639370 8.722697 7.084893 6.350118 9.835799 5.935758 5.036263 9.212742 9.931543 9.522706 10.470418 3.455563 9.694645 10.225782 10.394397 3.910663 2.163485 10.637695 3.427114 1.096522 2.180561 8.855614 7.086644 8.008236 6.854993 6.302681 9.902583 10.799862 6.334371 6.020113 4.382431 5.434177 10.749361 9.023249 11.365566 10.843061 9.694419 10.639018 10.911572 5.003404 2.462544 11.323862 4.342122 0.000000 10.478589 8.294603 5.389172 9.738236 7.654270 7.662522 10.562358 6.251962 6.278297 10.523802 10.482519 10.866877 11.206889 3.972425 11.196867 11.779944 12.091346 3.452486 3.451321 12.358761 2.186003 2.188016 1.094891 9.898139 7.731808 8.343949 8.369264 7.717057 10.442669 11.621260 6.479984 5.981469 6.007165 6.535267 11.105421 9.463553 12.197467 11.428640 11.147517 12.182461 12.701259 4.335797 4.337070 13.153909 2.521162 2.522733 0.000000 C20H24N2S 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 0 300.2923999999998 AuxInfo=1/0/N:23,21,22,17,20,11,18,19,15,7,16,8,9,5,6,13,14,10,4,12,3,2,1/E:(2,3)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,17.3,18.3,20.3/rA:47SNNCCCCCCC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s3s5;s3s6;s4;s7;s1s10;s1s11;s3;s10;s12;s15;s14;s14;s16s17;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4861139 0.1163866 0.1077931 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= 18145 NPrTT= 90654 LenC2= 15540 LenP2D= 48253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1282.41221573931 -1282.51606481551 -0.103849076200 -1282.74371044692 -0.227645631409 -1282.74345185692 0.000258590004 -1282.76890110345 -0.025449246527 -1282.77027792272 -0.001376819273 -1282.77031755763 -0.000039634908 -1282.77032851871 -0.000010961084 -1282.77044646330 -0.000117944592 -1282.77044615656 0.000000306748 -1282.77044721313 -0.000001056573 -1282.77044755029 -0.000000337166 -1282.77044757988 -0.000000029583 -1282.77044758092 -0.000000001042 -1282.77044758103 -0.000000000114 -1282.77044758108 -0.000000000048 -1282.77044758108 0.000000000002 -1282.77044758 17 1.276996703441e+03 -7.046317785689e+03 2.463595904031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036021. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 4.44D+02 1.27D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.13D+02 2.23D+00. 141 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 4.38D-01 7.65D-02. 141 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.36D-04 7.04D-04. 79 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.59D-08 1.77D-05. 6 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.48D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.18D-15 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 652 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.120 -21.737 248.190 -8.566 0.801 184.076 461.909 -54.966 477.830 -19.011 4.753 363.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5905.300S 2017-12-11T19:10:12.000+01:00 -88.07418 -14.00655 -13.99082 -9.93876 -9.93673 -9.93453 -9.92617 -9.92421 -9.92250 -9.92243 -9.92152 -9.91465 -9.91221 -9.91123 -9.91073 -9.91069 -9.90091 -9.89889 -9.89300 -9.89295 -9.88868 -9.88818 -9.88443 -7.67540 -5.69890 -5.69394 -5.68413 -0.86844 -0.83539 -0.78750 -0.75394 -0.73772 -0.71086 -0.69927 -0.69085 -0.67331 -0.66117 -0.66017 -0.62173 -0.60025 -0.58812 -0.57738 -0.54774 -0.53564 -0.52697 -0.51435 -0.51012 -0.48976 -0.47542 -0.45594 -0.43662 -0.42670 -0.42105 -0.42040 -0.41572 -0.40820 -0.40170 -0.39541 -0.38914 -0.38052 -0.37602 -0.37246 -0.36787 -0.36568 -0.36021 -0.34715 -0.34087 -0.33353 -0.33010 -0.31869 -0.31281 -0.31199 -0.30778 -0.30743 -0.30191 -0.29470 -0.29167 -0.28608 -0.28005 -0.26978 -0.23842 -0.23457 -0.22625 -0.21169 -0.18862 -0.16361 -0.15517 -0.05109 -0.04418 -0.02404 -0.01157 0.02014 0.03248 0.06982 0.07580 0.08339 0.09154 0.10077 0.10186 0.10722 0.10829 0.11098 0.11376 0.12365 0.12586 0.12897 0.13167 0.13616 0.13753 0.14233 0.14454 0.14736 0.15014 0.15360 0.15596 0.16342 0.16967 0.17273 0.17769 0.17957 0.18598 0.19119 0.19523 0.20161 0.20345 0.20891 0.21889 0.22298 0.22589 0.23483 0.24188 0.24383 0.24459 0.24713 0.26195 0.26769 0.26880 0.27653 0.28764 0.29062 0.29523 0.30362 0.30713 0.30860 0.31613 0.31957 0.32633 0.33093 0.33442 0.33725 0.34768 0.35293 0.35627 0.35890 0.36065 0.36610 0.37425 0.38037 0.38273 0.38427 0.38623 0.39409 0.39710 0.39953 0.40572 0.40996 0.41293 0.41738 0.42309 0.42504 0.43464 0.43893 0.44169 0.44711 0.45403 0.46762 0.47102 0.48039 0.48699 0.49179 0.49862 0.50351 0.50538 0.52237 0.53330 0.53642 0.54049 0.55757 0.57336 0.58559 0.60284 0.60687 0.61245 0.62088 0.63546 0.63914 0.65020 0.66109 0.66696 0.66766 0.68070 0.70335 0.70940 0.72785 0.74074 0.78445 0.78528 0.81255 0.81833 0.84117 0.85240 0.88241 0.88936 0.90446 0.91800 0.92229 0.92567 0.93432 0.94698 0.95626 0.96726 0.97157 0.98840 0.99851 1.00552 1.01300 1.01942 1.03828 1.05207 1.06255 1.08294 1.09509 1.10591 1.11031 1.11513 1.12309 1.13050 1.14939 1.15461 1.16675 1.17063 1.17998 1.20963 1.21756 1.22847 1.23926 1.27944 1.30176 1.30700 1.31684 1.34930 1.35692 1.38295 1.41303 1.49204 1.50005 1.56345 1.58413 1.63031 5.16340 5.20520 5.26632 7.51291 22.31071 22.34397 22.50202 22.52900 22.55238 22.56779 22.56965 22.57255 22.59474 22.61787 22.63279 22.65270 22.65954 22.67336 22.68237 22.69711 22.70024 22.70510 22.78786 22.79062 31.55944 31.57834 191.76932 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 S N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.199218 -0.106996 -0.169302 -0.121796 -0.382826 -0.350909 -0.472670 -0.412994 -0.399780 0.530500 -0.321069 -0.406878 -0.689025 0.472202 -0.449416 -0.246466 -0.238728 -0.376793 -0.380432 -0.243654 -0.236785 -0.228338 -0.270220 0.184570 0.191816 0.212542 0.234460 0.184875 0.213301 0.222609 0.208994 0.211956 0.201946 0.225568 0.196184 0.242359 0.257542 0.253715 0.238033 0.257778 0.229889 0.229653 0.215743 0.231595 0.216463 0.217462 0.224100 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 S N N C C C C C C C C C C C C C C C C C C C C 0.199218 -0.106996 -0.169302 0.062775 0.021533 0.068426 -0.036759 0.007956 0.027734 0.530500 0.117474 -0.406878 -0.177768 0.472202 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