Gaussian 09 GINC-KIMIK2024 CBGUSER 000289361 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.2463999999997 0 1 AuxInfo=1/0/N:13,14,15,11,12,16,17,28,18,19,25,21,22,26,9,10,27,20,24,23,8,7,5,6,3,4,1,2/E:(1,2,3)(4,5)(6,7)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:58OOO1O1NNCCCC3CCCCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;;s7s8;s7;s7;s7;s8;s8;s8;s10;s10;s16;s17;s1s18s19;s1;s2s21;s2;s5s23;s23;s24;s6s26;s25s27;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;s21;s22;s22;s25;s26;s28;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13057.inp" -scrdir="/scratch/" chk=000289361.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 000289361 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 16 16 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 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 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 R55 R56 R57 R58 R59 1 1 2 2 3 4 5 5 5 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 23 23 24 25 25 26 26 27 28 20 21 22 23 6 6 24 57 58 27 9 10 11 12 9 13 14 15 29 30 16 17 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 18 46 19 47 20 48 20 49 22 50 51 52 53 24 25 26 28 54 27 55 28 56 1.3864 1.4592 1.4593 1.3909 1.2207 1.2208 1.3986 1.0091 1.0191 1.4856 1.5531 1.53 1.5372 1.5518 1.5548 1.5358 1.5496 1.5415 1.1088 1.1093 1.3988 1.4119 1.099 1.0964 1.0944 1.0941 1.0953 1.0938 1.0947 1.0948 1.095 1.0936 1.0936 1.0947 1.0934 1.0948 1.0971 1.4022 1.0909 1.3893 1.0923 1.3944 1.0843 1.4082 1.0862 1.5255 1.1077 1.103 1.1048 1.1053 1.4289 1.3946 1.4098 1.3975 1.0911 1.3987 1.0941 1.3992 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 A102 A103 A104 20 22 24 24 57 3 3 4 9 9 9 10 10 11 9 9 9 13 13 14 7 7 7 8 8 29 7 7 16 7 7 7 31 31 32 7 7 7 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 8 8 8 43 43 44 10 10 18 10 10 19 16 16 20 17 17 20 1 1 18 1 1 1 22 22 50 2 2 2 21 21 52 2 2 24 5 5 23 23 23 28 24 24 27 6 6 26 25 25 27 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 23 57 58 58 4 27 27 10 11 12 11 12 12 13 14 15 14 15 15 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112.1979 110.1554 120.6082 117.1905 121.9941 121.5535 120.7017 117.5385 119.782 119.4009 120.8134 119.5463 120.7245 119.7206 118.5317 118.9797 122.4886 118.6316 120.974 120.3942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 D142 D143 D144 21 21 20 20 20 23 23 23 22 22 57 57 58 58 3 3 4 4 10 10 10 11 11 11 12 12 12 9 9 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 9 9 9 13 13 13 15 15 15 9 9 9 13 13 13 14 14 14 7 7 17 17 7 7 16 16 10 10 46 46 10 10 47 47 16 16 48 48 17 17 49 49 1 1 1 50 50 50 51 51 51 2 2 25 25 2 2 24 24 5 5 23 23 23 23 54 54 24 24 55 55 6 6 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 20 20 21 21 21 22 22 22 23 23 24 24 24 24 27 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 28 28 28 28 18 19 22 50 51 21 52 53 24 25 23 26 23 26 26 28 26 28 8 29 30 8 29 30 8 29 30 16 17 16 17 16 17 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 29 30 7 29 30 7 29 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 46 18 46 19 47 19 47 20 48 20 48 20 49 20 49 1 19 1 19 1 18 1 18 2 52 53 2 52 53 2 52 53 5 26 5 26 28 54 28 54 27 55 27 55 27 56 27 56 6 28 6 28 25 56 25 56 -4.4324 176.1109 179.4623 60.5964 -60.544 131.2354 9.0384 -110.1468 -81.7433 103.3842 159.5965 -25.752 20.1213 -165.2272 -178.1422 1.8305 2.1086 -177.9187 68.335 -168.2816 -55.6824 -57.958 65.4254 178.0246 -175.2738 -51.8904 60.7087 -134.083 48.2199 -8.7625 173.5404 108.6962 -69.0009 62.8837 -55.9582 -175.4042 -62.9909 178.1671 58.7212 -179.7157 61.4423 -58.0036 63.3514 -176.9993 -57.1994 -176.7395 -57.0902 62.7097 -56.0237 63.6256 -176.5745 -47.0656 -170.5475 76.8955 -166.1307 70.3874 -42.1696 76.1737 -47.3081 -159.8651 -174.6541 -54.5968 65.4702 -56.4988 63.5585 -176.3746 60.941 -179.0018 -58.9348 62.509 -58.3191 -177.9988 -59.2728 179.899 60.2193 -177.5608 61.6111 -58.0686 50.9802 171.0814 -69.5361 176.1552 -63.7436 55.6389 -66.0826 54.0186 173.4012 -178.412 1.6043 -0.6999 179.3164 178.4302 -1.8178 0.6387 -179.6093 0.2478 -179.5914 -179.7681 0.3927 -0.1275 -179.4816 -179.8802 0.7658 -179.1198 0.29 0.7151 -179.8751 179.1315 -0.3481 -1.5026 179.0178 -102.0648 20.0989 144.5532 15.1514 137.3151 -98.2306 140.8393 -96.997 27.4573 -1.3041 -176.118 173.3174 -1.4965 175.3944 -3.9151 0.5981 -178.7114 -173.6622 5.2653 1.1983 -179.8743 0.5957 -179.5808 179.8953 -0.2812 179.9279 -0.0437 0.9896 -178.982 179.1451 -0.6795 -0.8834 179.292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 348 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 19723 LenP2D= 59353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.69D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00230 0.00231 0.00281 0.00295 0.00353 0.00426 0.00473 0.00519 0.00560 0.00782 0.01281 0.01345 0.01466 0.01645 0.01654 0.01688 0.01840 0.01908 0.02004 0.02025 0.02048 0.02074 0.02085 0.02093 0.02101 0.02110 0.02116 0.02120 0.02137 0.02140 0.02154 0.02173 0.03075 0.04212 0.04488 0.04916 0.05266 0.05277 0.05288 0.05336 0.05340 0.05402 0.05411 0.05459 0.05507 0.05525 0.05554 0.05586 0.05643 0.05780 0.05960 0.06212 0.06281 0.06485 0.06956 0.09634 0.10114 0.10979 0.10993 0.13140 0.13425 0.13998 0.14624 0.14956 0.15618 0.15696 0.15916 0.15930 0.15972 0.15987 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16026 0.16044 0.16131 0.16149 0.16260 0.16712 0.19284 0.21953 0.22064 0.22434 0.22920 0.23262 0.23570 0.24147 0.24595 0.24913 0.24974 0.25000 0.25084 0.25187 0.25612 0.26070 0.26635 0.27124 0.27573 0.27708 0.28116 0.28537 0.28928 0.28955 0.29801 0.31036 0.32710 0.32745 0.32834 0.33075 0.33121 0.33344 0.33546 0.33794 0.33892 0.34105 0.34197 0.34240 0.34270 0.34280 0.34287 0.34335 0.34337 0.34356 0.34383 0.34394 0.34417 0.34424 0.34452 0.34568 0.34680 0.34715 0.34867 0.35225 0.35476 0.36078 0.37681 0.38354 0.40395 0.41288 0.41332 0.41434 0.43430 0.44179 0.44877 0.44984 0.45275 0.45414 0.45692 0.45906 0.46134 0.46326 0.46579 0.47359 0.49068 0.55236 0.72770 0.95038 RFO step: Lambda=-9.09438268D-08. 1 2 3 0.00192157 0.00000136 0.00000000 0.00000067 0.00000007 0.00000007 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 R55 R56 R57 R58 R59 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 A98 A99 A100 A101 A102 A103 A104 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 D139 D140 D141 D142 D143 D144 2.67238 2.78156 2.81033 2.67453 2.44330 2.44558 2.61670 1.92048 1.93853 2.79829 2.97829 2.92660 2.92932 2.95881 2.97054 2.93049 2.94454 2.93886 2.09953 2.09594 2.67386 2.69201 2.08590 2.08744 2.09068 2.09043 2.08902 2.08838 2.09192 2.08801 2.08633 2.09117 2.09226 2.09063 2.09223 2.09185 2.08288 2.67443 2.06730 2.65629 2.07075 2.66798 2.06761 2.67338 2.06913 2.87167 2.09328 2.09613 2.09040 2.09255 2.71860 2.65860 2.68368 2.66312 2.06818 2.66392 2.06724 2.66997 2.06252 2.05301 2.03023 2.09010 2.11975 2.07201 2.15652 2.06355 2.06312 1.95759 1.95358 1.85201 1.95629 1.87137 1.86540 1.97853 1.85210 1.95409 1.88870 1.91178 1.87368 2.15245 1.85890 1.86469 1.86203 1.86494 1.83911 2.14536 2.09926 2.03776 1.96822 1.91721 1.93403 1.87994 1.88390 1.87744 1.92564 1.93222 1.94717 1.89118 1.88311 1.88265 1.91656 1.94560 1.95666 1.88588 1.88139 1.87510 1.93851 1.94020 1.93250 1.88424 1.88365 1.88251 1.93593 1.92081 1.96408 1.87961 1.88362 1.87677 2.13438 2.09427 2.05453 2.12983 2.09348 2.05987 2.08370 2.07922 2.12026 2.09076 2.11012 2.08231 2.17062 2.02276 2.08978 1.87570 1.92105 1.91515 1.91559 1.92497 1.91117 1.87943 1.93525 1.89018 1.93596 1.91623 1.90611 2.08035 2.08060 2.11974 2.10048 2.13080 2.05187 2.11052 2.06100 2.11165 2.08751 2.11847 2.07707 2.06230 2.07350 2.14735 2.04894 2.13710 2.09714 0.01154 -3.13771 3.09030 1.00486 -1.09950 2.54273 0.42180 -1.66927 -1.29326 1.92317 3.13542 -0.01540 -0.06214 3.07022 -3.13033 0.00251 0.01211 -3.13823 1.25342 -2.87268 -0.91361 -0.96299 1.19411 -3.13002 -2.99175 -0.83466 1.12441 -2.26195 0.92417 -0.04700 3.13911 1.99487 -1.10220 1.22785 -0.86923 -2.94129 -0.98925 -3.08633 1.12480 -3.03470 1.15141 -0.92066 1.10457 -3.08524 -0.98842 -3.08352 -0.99015 1.10668 -0.98283 1.11055 -3.07581 -0.79044 -2.94613 1.37647 -2.86102 1.26648 -0.69410 1.38316 -0.77253 -2.73311 -3.02905 -0.93965 1.16325 -0.97972 1.10969 -3.07060 1.05780 -3.13598 -1.03309 1.13341 -0.96502 -3.05724 -0.99554 -3.09396 1.09700 -3.05752 1.12724 -0.96498 0.95894 3.03717 -1.15321 -3.11398 -1.03576 1.05704 -1.06702 1.01120 3.10401 -3.11389 0.03231 -0.01535 3.13085 3.11605 -0.02590 0.01631 -3.12564 0.00238 -3.13562 3.13946 0.00147 -0.00428 3.13963 3.13767 -0.00162 -3.13915 0.01038 -0.00125 -3.13491 3.13942 -0.00945 -0.00445 3.12987 -1.30216 0.81832 2.92662 0.78676 2.90724 -1.26764 2.89389 -1.26882 0.83948 0.03570 -3.09707 3.10072 -0.03205 3.08772 -0.04817 0.02272 -3.11318 -3.11571 0.00775 0.01689 3.14036 0.00226 3.13778 3.13799 -0.00968 3.14014 0.00770 0.01624 -3.11620 3.13320 -0.00246 -0.01759 3.12993 0.00001 0.00004 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00005 -0.00007 -0.00003 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 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0.00005 0.00001 0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00006 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00007 0.00003 0.00004 -0.00001 -0.00006 0.00004 -0.00004 0.00006 0.00000 -0.00002 0.00003 0.00005 -0.00002 0.00004 -0.00008 0.00003 -0.00003 0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00006 0.00004 0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00148 0.00127 -0.00130 -0.00121 -0.00120 0.00035 0.00037 0.00042 0.00051 0.00039 -0.00011 -0.00016 0.00028 0.00024 0.00022 0.00024 0.00006 0.00008 0.00081 0.00087 0.00098 0.00086 0.00093 0.00103 0.00088 0.00094 0.00104 -0.00127 -0.00183 -0.00144 -0.00200 -0.00128 -0.00184 0.00043 0.00048 0.00046 0.00061 0.00067 0.00064 0.00040 0.00046 0.00043 -0.00019 -0.00019 -0.00019 -0.00029 -0.00028 -0.00029 -0.00008 -0.00008 -0.00008 0.00110 0.00101 0.00091 0.00103 0.00094 0.00084 0.00093 0.00084 0.00074 0.00019 0.00020 0.00020 0.00020 0.00021 0.00021 0.00035 0.00036 0.00036 -0.00037 -0.00038 -0.00036 -0.00033 -0.00034 -0.00032 -0.00038 -0.00038 -0.00036 -0.00057 -0.00053 -0.00059 -0.00074 -0.00070 -0.00076 -0.00060 -0.00056 -0.00062 -0.00021 -0.00031 0.00033 0.00023 0.00030 0.00015 -0.00023 -0.00038 -0.00020 -0.00035 -0.00010 -0.00025 0.00000 0.00009 0.00015 0.00023 -0.00027 -0.00005 -0.00012 0.00010 0.00035 0.00014 0.00026 0.00006 0.00020 0.00022 0.00013 0.00010 0.00012 0.00003 0.00012 0.00013 0.00005 -0.00024 -0.00020 -0.00012 -0.00007 0.00015 0.00014 0.00002 0.00001 0.00013 0.00020 0.00008 0.00015 0.00003 0.00008 0.00004 0.00009 -0.00002 -0.00004 -0.00009 -0.00011 -0.00004 -0.00009 -0.00002 -0.00007 2.67242 2.78162 2.81032 2.67452 2.44338 2.44564 2.61673 1.92050 1.93861 2.79816 2.97818 2.92661 2.92930 2.95888 2.97043 2.93047 2.94458 2.93890 2.09953 2.09596 2.67389 2.69199 2.08591 2.08745 2.09066 2.09043 2.08902 2.08837 2.09192 2.08803 2.08635 2.09117 2.09226 2.09063 2.09223 2.09185 2.08291 2.67445 2.06728 2.65630 2.07075 2.66796 2.06762 2.67336 2.06913 2.87166 2.09325 2.09613 2.09040 2.09254 2.71860 2.65863 2.68372 2.66308 2.06818 2.66390 2.06725 2.67001 2.06252 2.05291 2.03026 2.09009 2.11975 2.07204 2.15656 2.06352 2.06311 1.95745 1.95346 1.85203 1.95640 1.87148 1.86543 1.97846 1.85209 1.95405 1.88879 1.91172 1.87379 2.15229 1.85901 1.86465 1.86209 1.86494 1.83918 2.14543 2.09920 2.03778 1.96816 1.91718 1.93408 1.87995 1.88394 1.87745 1.92568 1.93220 1.94716 1.89117 1.88310 1.88266 1.91652 1.94562 1.95663 1.88589 1.88141 1.87510 1.93853 1.94021 1.93248 1.88423 1.88366 1.88250 1.93597 1.92080 1.96402 1.87963 1.88364 1.87676 2.13437 2.09427 2.05454 2.12983 2.09347 2.05988 2.08368 2.07926 2.12024 2.09074 2.11010 2.08234 2.17055 2.02279 2.08982 1.87569 1.92099 1.91519 1.91554 1.92503 1.91117 1.87941 1.93529 1.89023 1.93595 1.91627 1.90603 2.08038 2.08057 2.11975 2.10051 2.13082 2.05183 2.11054 2.06094 2.11169 2.08754 2.11844 2.07707 2.06233 2.07349 2.14733 2.04893 2.13713 2.09711 0.01302 -3.13645 3.08900 1.00365 -1.10070 2.54308 0.42217 -1.66886 -1.29274 1.92356 3.13531 -0.01556 -0.06186 3.07045 -3.13011 0.00275 0.01217 -3.13815 1.25423 -2.87180 -0.91264 -0.96212 1.19503 -3.12899 -2.99087 -0.83371 1.12545 -2.26321 0.92234 -0.04844 3.13711 1.99359 -1.10404 1.22827 -0.86875 -2.94083 -0.98864 -3.08566 1.12544 -3.03430 1.15186 -0.92022 1.10438 -3.08543 -0.98861 -3.08381 -0.99043 1.10639 -0.98291 1.11047 -3.07590 -0.78934 -2.94512 1.37739 -2.85999 1.26743 -0.69326 1.38408 -0.77169 -2.73237 -3.02887 -0.93945 1.16345 -0.97952 1.10990 -3.07039 1.05814 -3.13562 -1.03273 1.13303 -0.96540 -3.05760 -0.99587 -3.09430 1.09668 -3.05790 1.12686 -0.96535 0.95838 3.03664 -1.15380 -3.11472 -1.03646 1.05628 -1.06762 1.01064 3.10339 -3.11410 0.03200 -0.01502 3.13108 3.11635 -0.02575 0.01608 -3.12602 0.00218 -3.13596 3.13936 0.00122 -0.00428 3.13972 3.13781 -0.00138 -3.13942 0.01033 -0.00137 -3.13480 3.13977 -0.00931 -0.00418 3.12992 -1.30196 0.81854 2.92675 0.78686 2.90736 -1.26761 2.89400 -1.26868 0.83953 0.03546 -3.09727 3.10060 -0.03212 3.08787 -0.04803 0.02273 -3.11317 -3.11559 0.00795 0.01697 3.14051 0.00229 3.13786 3.13802 -0.00959 3.14013 0.00766 0.01616 -3.11631 3.13316 -0.00255 -0.01762 3.12986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.007547 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.153002e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 5 5 5 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 23 23 24 25 25 26 26 27 28 20 21 22 23 6 6 24 57 58 27 9 10 11 12 9 13 14 15 29 30 16 17 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 18 46 19 47 20 48 20 49 22 50 51 52 53 24 25 26 28 54 27 55 28 56 1.4142 1.4719 1.4872 1.4153 1.2929 1.2941 1.3847 1.0163 1.0258 1.4808 1.576 1.5487 1.5501 1.5657 1.5719 1.5507 1.5582 1.5552 1.111 1.1091 1.4149 1.4245 1.1038 1.1046 1.1063 1.1062 1.1055 1.1051 1.107 1.1049 1.104 1.1066 1.1072 1.1063 1.1072 1.107 1.1022 1.4152 1.094 1.4057 1.0958 1.4118 1.0941 1.4147 1.0949 1.5196 1.1077 1.1092 1.1062 1.1073 1.4386 1.4069 1.4201 1.4093 1.0944 1.4097 1.0939 1.4129 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A98 A99 A100 A101 A102 A103 A104 20 22 24 24 57 3 3 4 9 9 9 10 10 11 9 9 9 13 13 14 7 7 7 8 8 29 7 7 16 7 7 7 31 31 32 7 7 7 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 8 8 8 43 43 44 10 10 18 10 10 19 16 16 20 17 17 20 1 1 18 1 1 1 22 22 50 2 2 2 21 21 52 2 2 24 5 5 23 23 23 28 24 24 27 6 6 26 25 25 27 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 23 57 58 58 4 27 27 10 11 12 11 12 12 13 14 15 14 15 15 8 29 30 29 30 30 16 17 17 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 18 46 46 19 47 47 20 48 48 20 49 49 18 19 19 22 50 51 50 51 51 21 52 53 52 53 53 24 25 25 23 26 26 28 54 54 27 55 55 26 28 28 27 56 56 117.6288 116.3239 119.7538 121.4528 118.7176 123.5592 118.2324 118.2083 112.1614 111.9317 106.1123 112.0871 107.2214 106.8797 113.3616 106.1173 111.9613 108.2144 109.5368 107.3542 123.3262 106.5073 106.8387 106.6866 106.8532 105.3735 122.9203 120.2786 116.755 112.7708 109.8479 110.812 107.7127 107.9398 107.5696 110.3311 110.7083 111.5647 108.3564 107.8943 107.8677 109.8105 111.4744 112.1082 108.0528 107.7955 107.4355 111.0686 111.1654 110.724 107.9592 107.925 107.8599 110.9207 110.054 112.5332 107.6939 107.9236 107.5311 122.2911 119.9928 117.7156 122.0305 119.9476 118.0219 119.3873 119.1306 121.4817 119.7915 120.9009 119.3074 124.3675 115.8954 119.7356 107.4696 110.0682 109.73 109.7551 110.2925 109.502 107.6834 110.8819 108.2994 110.9225 109.7919 109.2121 119.1951 119.2095 121.4521 120.3488 122.0859 117.5633 120.9241 118.0864 120.9887 119.6053 121.3796 119.0072 118.1611 118.8029 123.034 117.3954 122.4466 120.1571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 D140 D141 D142 D143 21 21 20 20 20 23 23 23 22 22 57 57 58 58 3 3 4 4 10 10 10 11 11 11 12 12 12 9 9 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 9 9 9 13 13 13 15 15 15 9 9 9 13 13 13 14 14 14 7 7 17 17 7 7 16 16 10 10 46 46 10 10 47 47 16 16 48 48 17 17 49 49 1 1 1 50 50 50 51 51 51 2 2 25 25 2 2 24 24 5 5 23 23 23 23 54 54 24 24 55 55 6 6 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 20 20 21 21 21 22 22 22 23 23 24 24 24 24 27 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 28 28 28 18 19 22 50 51 21 52 53 24 25 23 26 23 26 26 28 26 28 8 29 30 8 29 30 8 29 30 16 17 16 17 16 17 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 7 29 30 7 29 30 7 29 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 46 18 46 19 47 19 47 20 48 20 48 20 49 20 49 1 19 1 19 1 18 1 18 2 52 53 2 52 53 2 52 53 5 26 5 26 28 54 28 54 27 55 27 55 27 56 27 56 6 28 6 28 25 56 25 0.661 -179.7777 177.061 57.5743 -62.9966 145.6876 24.1676 -95.6424 -74.0983 110.1895 179.6466 -0.8824 -3.5605 175.9105 -179.3548 0.1438 0.6939 -179.8075 71.8154 -164.5922 -52.3462 -55.1751 68.4172 -179.3367 -171.4146 -47.8222 64.4238 -129.6001 52.9509 -2.6931 179.8579 114.2978 -63.1513 70.3506 -49.803 -168.5233 -56.6801 -176.8336 64.4461 -173.8758 65.9706 -52.7496 63.287 -176.7713 -56.6321 -176.6728 -56.7311 63.4081 -56.3121 63.6295 -176.2312 -45.2889 -168.8007 78.8662 -163.9242 72.5641 -39.7691 79.2491 -44.2627 -156.5958 -173.5518 -53.8379 66.6491 -56.1336 63.5804 -175.9327 60.6075 -179.6786 -59.1916 64.9394 -55.2916 -175.167 -57.0401 -177.271 62.8535 -175.1831 64.5859 -55.2895 54.9435 174.0169 -66.0742 -178.4181 -59.3447 60.5642 -61.1358 57.9376 177.8465 -178.4127 1.8515 -0.8797 179.3845 178.5367 -1.4837 0.9346 -179.0857 0.1361 -179.6576 179.8776 0.084 -0.245 179.8874 179.775 -0.0926 -179.86 0.5945 -0.0714 -179.6169 179.8756 -0.5415 -0.2547 179.3282 -74.6083 46.8864 167.6831 45.0781 166.5728 -72.6305 165.8076 -72.6978 48.0989 2.0455 -177.4489 177.6583 -1.8362 176.9136 -2.7599 1.3015 -178.372 -178.5172 0.4443 0.9678 179.9293 0.1293 179.7814 179.7933 -0.5546 179.9169 0.441 0.9307 -178.5452 179.5193 -0.1411 -1.008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 356.2463999999997 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-0.04044 -0.01736 0.03532 0.04936 -0.02598 -0.02031 0.05406 -0.01236 -0.00649 -0.00880 -0.03892 -0.00535 -0.00072 -0.01713 -0.02987 -0.00295 0.01972 0.01782 -0.02762 -0.06489 0.00659 -0.04778 -0.01455 -0.00028 0.00046 -0.05188 0.01122 0.03799 -0.00389 0.00852 -0.03249 -0.01097 0.08576 -0.00523 -0.04035 0.06470 0.06824 -0.00647 0.01380 -0.00749 0.01983 0.08037 0.05413 -0.00507 -0.07097 -0.02677 0.01022 0.01326 0.03160 -0.04093 0.00208 0.04650 0.04371 -0.01596 0.02325 -0.03833 -0.02938 -0.02510 0.03677 0.00441 0.05105 -0.00745 0.07533 0.04370 -0.03315 0.05311 0.06577 0.03443 0.08897 -0.05843 -0.01689 -0.04386 0.05756 0.03234 0.03035 -0.04085 0.06585 -0.03928 -0.01791 -0.03887 0.05093 0.13625 0.05746 0.03977 0.00770 -0.07791 -0.06924 0.08639 -0.04688 -0.00317 0.01142 -0.11728 0.08282 -0.03681 0.05468 0.04630 -0.10635 -0.04875 0.01871 0.08383 -0.00395 -0.11306 -0.00777 -0.09980 0.18025 -0.10507 -0.02662 -0.05343 0.05869 0.08933 0.02609 -0.02065 -0.13672 -0.03420 0.02459 -0.11061 -0.15311 0.13921 0.07807 0.04756 0.16261 0.04855 -0.12463 0.02543 0.05567 -0.15559 -0.04797 -0.02110 0.04859 0.17196 -0.15297 -0.01028 0.08798 -0.14780 -0.05398 -0.01681 -0.04625 0.10965 0.07399 0.04077 0.12628 -0.05136 -0.01204 0.00898 0.02186 0.14964 0.12177 0.14610 0.03899 0.63250 -0.29377 -0.21258 -0.78199 -0.05773 0.31403 -0.64294 0.18830 -0.34063 -0.02867 0.07223 0.03679 -0.42102 -0.07544 0.01314 0.02614 0.09968 -0.03342 0.07007 0.01568 0.00456 0.00974 -0.00084 -0.00017 0.00099 -0.00196 -0.00629 0.00033 0.00118 -0.00161 -0.00051 -0.00095 -0.00069 0.00263 -0.00036 0.00111 -0.00056 -0.00192 -0.00234 -0.00010 0.00168 0.00444 -0.00031 0.00095 0.00259 0.00177 -0.00299 -0.00060 -0.00013 0.00001 0.00018 -0.00015 0.00264 0.00175 0.00080 0.00074 0.00157 -0.00011 0.00076 0.00018 0.00058 0.00093 0.00045 0.00074 0.00044 0.00021 0.00034 -0.00002 0.00016 0.00028 0.00023 -0.00007 -0.00003 0.00004 -0.00006 -0.00058 0.02268 -0.00206 0.00258 -0.01572 -0.00811 0.00573 0.00247 -0.00625 -0.00429 -0.00882 0.00042 -0.01128 0.01930 0.00534 -0.00164 -0.00114 -0.00303 0.00208 -0.00232 0.00002 0.02581 0.01567 0.03592 -0.01996 -0.01276 0.03817 0.01375 -0.04705 0.00730 -0.02365 0.02405 -0.01812 -0.02175 0.05559 -0.01911 -0.06969 0.01508 -0.03340 0.03294 0.01697 0.02810 0.04465 -0.01012 -0.04358 0.04669 -0.01728 0.00237 -0.01861 0.01709 0.00345 -0.00551 -0.00438 0.01426 -0.00472 -0.01214 0.00356 0.00639 -0.02302 -0.00215 -0.00404 -0.02110 0.03311 0.01004 -0.00462 0.00064 0.00266 0.00364 0.00413 0.01132 0.01123 0.00193 0.02824 0.02299 0.01454 0.04043 -0.02724 -0.01091 0.04021 -0.08092 -0.07363 0.10560 -0.16188 -0.22935 -0.23535 -0.03545 0.00585 -0.15731 -0.31832 -0.07032 0.02454 0.00699 -0.07593 0.13361 -0.02041 -0.18847 0.36631 -0.39842 0.08009 -0.01681 -0.57007 -0.22851 0.06081 0.14029 -0.37984 -0.44496 -0.02438 -0.49874 0.19269 -0.57268 0.21167 -0.35223 0.21836 0.02330 0.60846 0.12213 -0.15673 0.04551 0.22235 0.31468 -0.21690 -0.38089 0.57382 0.18494 0.10353 0.20129 0.08484 0.24817 0.17625 -0.22620 -0.58148 0.02698 0.10883 0.21711 -0.30857 -0.56758 -0.06674 -0.33653 -0.16180 0.12013 -0.06910 -0.70123 0.05114 0.15598 -0.13023 0.02130 -0.17884 -0.03374 0.74356 0.02722 -0.23092 0.38901 0.37397 -0.07002 0.05518 -0.29283 0.28091 0.39432 0.30780 -0.18106 -0.20720 -0.07939 -0.49964 -0.00888 0.17255 -0.24845 -0.29579 0.30261 0.26434 0.20202 0.01717 -0.41697 -0.11866 0.28578 0.14202 -0.51609 0.47324 0.10228 0.19608 -0.15123 -0.19052 0.31922 0.01811 0.11761 0.08800 -0.13890 0.27523 0.01498 0.01935 0.18784 0.27404 -0.20547 0.04457 -0.13582 -0.37051 -0.30589 0.04193 1.09372 0.52122 0.17924 -0.25699 -0.10857 -0.32360 0.40840 0.09971 0.14671 0.13585 -0.79474 0.35515 -0.02075 0.15577 0.34038 -0.75013 -0.75890 0.24615 0.80133 -0.59576 -0.27183 0.41691 -0.26058 0.02871 -0.18536 0.29607 0.13486 -0.14220 -0.75033 -0.26849 -0.06195 -0.87292 0.04950 0.53290 0.12656 0.04861 -0.64708 0.08470 -0.20508 0.21570 0.21220 -0.71865 0.16300 0.16879 0.08945 0.16079 -0.23369 -0.00946 -0.30665 0.17553 0.06127 -0.18524 0.49871 0.16146 0.82616 0.12177 -0.40502 0.13802 -0.12239 -0.31282 0.06169 0.06746 -0.23826 -0.09932 -0.47697 -0.28955 -0.50307 -0.19629 -1.91561 1.07167 0.87180 2.76568 -0.05585 -0.98094 2.01661 -0.69623 1.19352 0.16353 0.88843 0.02805 -0.09261 0.50132 -0.59720 0.32104 -0.15980 -0.06032 0.25922 -0.08137 -0.04011 -0.06135 0.00596 -0.00517 -0.00669 0.01302 -0.01399 0.00906 -0.00029 -0.01906 -0.03669 0.00921 0.00421 -0.00542 0.00559 -0.02173 0.00656 0.00688 0.00329 -0.01535 0.00780 -0.00228 -0.16028 -0.01410 -0.01047 0.03771 -0.01593 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 7.1055 -4.5148 -0.7907 8.4556 -209.1860 -164.4744 -171.3015 26.2111 1.1987 -3.3361 -27.5320 17.1795 10.3525 26.2111 1.1987 -3.3361 343.2328 -96.3525 -65.9631 -1.5736 -191.9584 -9.9721 -34.3131 0.7339 -4.2754 -18.5224 -24347.4060 -3375.0843 -1023.2411 1112.4453 161.5100 -35.8480 -39.5401 396.2011 -53.4545 -4484.2500 -3750.3498 -736.3832 -17.2206 114.4420 -107.2404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:13,14,15,11,12,16,17,28,18,19,25,21,22,26,9,10,27,20,24,23,8,7,5,6,3,4,1,2/E:(1,2,3)(4,5)(6,7)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:58OOO1O1NNCCCC3CCCCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;;s7s8;s7;s7;s7;s8;s8;s8;s10;s10;s16;s17;s1s18s19;s1;s2s21;s2;s5s23;s23;s24;s6s26;s25s27;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;s21;s22;s22;s25;s26;s28;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3796570 0.0510108 0.0487169 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= 314 315 315 317 317 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 19055 LenP2D= 57240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.78D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 314 314 314 314 314 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1264.28562723540 -1264.44167717691 -0.156049941510 -1257.95534596262 6.486331214296 -1264.71696910431 -6.761623141687 -1264.87545849253 -0.158489388224 -1264.95876652076 -0.083308028230 -1264.96743620362 -0.008669682858 -1264.96876579467 -0.001329591056 -1264.96927916975 -0.000513375074 -1264.96941154656 -0.000132376809 -1264.96943117842 -0.000019631863 -1264.96944372163 -0.000012543208 -1264.96944745158 -0.000003729953 -1264.96986668207 -0.000419230492 -1264.96987753304 -0.000010850966 -1264.96987498432 0.000002548716 -1264.96987809065 -0.000003106332 -1264.96987825403 -0.000000163378 -1264.96987827671 -0.000000022681 -1264.96987827743 -0.000000000722 -1264.96987827751 -0.000000000073 -1264.96987827757 -0.000000000062 -1264.96987828 22 1.260262279144e+03 -8.056570608490e+03 2.977196200445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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. 2.79551759e+00 -1.77625555e+00 -3.11087034e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 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 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 1 1 1 1 -0.009361481 0.001329942 0.000541280 0.003291882 0.005964363 0.009498947 -0.091980018 -0.025339004 0.010977689 0.034022342 0.086048326 -0.028179300 -0.006357594 -0.011834809 -0.004167478 0.049466666 -0.052040891 0.014789542 0.004213937 -0.002159120 -0.001942865 0.001112060 0.005476682 -0.000722743 0.001049675 0.003658550 -0.005087747 0.008061597 0.002590039 -0.000612595 -0.000610058 -0.000184736 0.003989492 0.001655095 -0.001185591 -0.001127435 -0.002406887 -0.000867683 0.001794033 0.000149756 -0.001642391 0.002167380 -0.000556446 -0.002224420 0.004122442 0.004182927 -0.005035759 0.004040418 0.002909292 0.003927845 -0.005919510 0.000109205 -0.003094162 0.002561212 0.004409129 -0.000485378 0.000728476 -0.003702364 0.007807099 -0.008445133 -0.000517919 -0.003744329 -0.011266668 0.002935873 -0.017719902 0.010011867 -0.004309112 0.004210612 0.004539999 0.006812980 0.003849982 0.004958480 -0.005337980 0.001916642 -0.000646210 0.001293500 0.006852853 -0.003255846 0.004078477 -0.001720745 -0.000593497 -0.016865532 -0.004911245 0.001179196 0.001304707 -0.000325735 -0.000254211 0.000636069 0.000673287 0.000682043 -0.001779605 -0.005258776 0.001090011 0.004925911 0.002720358 -0.001803879 -0.000104794 -0.007313750 -0.001225040 0.007980125 0.002962569 0.000145003 -0.001370157 -0.006809249 0.000684734 -0.004441601 0.003640631 -0.005249913 0.000341737 0.006408399 0.005684663 -0.004467021 0.000277914 -0.003915068 -0.000430601 -0.004601265 0.002205470 -0.006265956 -0.000353513 -0.006043687 0.007650052 0.001580934 -0.004233529 -0.001090714 0.003733547 0.006911916 0.007536193 0.001795297 -0.004251829 -0.002535893 0.005972067 0.004840616 0.001709222 0.001362777 0.003106093 0.001437372 0.000093316 0.001361073 -0.000734407 0.000843224 -0.001833169 -0.002575779 -0.004667832 0.004045336 -0.004566401 0.001169626 -0.002665859 -0.004162096 -0.005045903 0.000784351 0.000987436 -0.003804521 0.001140609 0.003025097 -0.000930988 -0.000023670 0.003419234 -0.002532103 -0.005258040 0.001048046 -0.001812755 0.001016072 -0.000815533 0.000465585 0.000589905 0.000236780 0.001771847 -0.000641755 0.001733089 0.011313398 -0.001756592 0.003620484 -0.002771155 0.000934920 0.091980018 0.012507423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1265.00421292428 -1265.00425690486 -0.000043980584 -1265.00434303314 -0.000086128281 -1265.00434327534 -0.000000242198 -1265.00434036889 0.000002906451 -1265.00434063857 -0.000000269678 -1265.00435013409 -0.000009495520 -1265.00435019662 -0.000000062538 -1265.00435019752 -0.000000000897 -1265.00435019761 -0.000000000086 -1265.00435019772 -0.000000000109 -1265.00435020 11 1.258719190787e+03 -7.927687179224e+03 2.913863475947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.797076 -18.785902 -18.785826 -14.196792 -14.013007 -9.979671 -9.977325 -9.976676 -9.974118 -9.970758 -9.962804 -9.925601 -9.922319 -9.921108 -9.918920 -9.917997 -9.916714 -9.915909 -9.913581 -9.913096 -9.912710 -9.892918 -9.888001 -9.887918 -9.879661 -9.878485 -9.874657 -1.094269 -0.988578 -0.970538 -0.938429 -0.851345 -0.794157 -0.791362 -0.755226 -0.738234 -0.723308 -0.709353 -0.689058 -0.683778 -0.665366 -0.628894 -0.626063 -0.610976 -0.610008 -0.606714 -0.593169 -0.576298 -0.561066 -0.550278 -0.538798 -0.506834 -0.505291 -0.500791 -0.487947 -0.475734 -0.473570 -0.454048 -0.446899 -0.441295 -0.435130 -0.432814 -0.423753 -0.415619 -0.413970 -0.406599 -0.404820 -0.400195 -0.399418 -0.395843 -0.389893 -0.385745 -0.377922 -0.368619 -0.363893 -0.358747 -0.355740 -0.348421 -0.341914 -0.339192 -0.338803 -0.334855 -0.331791 -0.318349 -0.316035 -0.314103 -0.309551 -0.302953 -0.292852 -0.290181 -0.288255 -0.286485 -0.273592 -0.267348 -0.260351 -0.255164 -0.251047 -0.243929 -0.236742 -0.233391 -0.223866 -0.202702 -0.187028 -0.123970 -0.049230 -0.043586 -0.036316 -0.025058 0.022089 0.040264 0.056409 0.060773 0.065280 0.073027 0.080935 0.083930 0.090102 0.093412 0.097915 0.102690 0.104828 0.109099 0.112620 0.119659 0.122341 0.125637 0.127148 0.132557 0.133716 0.134906 0.141739 0.147256 0.150112 0.153095 0.155816 0.158296 0.163358 0.163883 0.165737 0.168294 0.170185 0.172493 0.175370 0.181866 0.184095 0.186760 0.189189 0.191426 0.194898 0.200798 0.206644 0.208194 0.217669 0.223054 0.226884 0.233280 0.234524 0.242762 0.243169 0.251116 0.255365 0.258452 0.264973 0.267211 0.271078 0.279510 0.280930 0.285825 0.291130 0.294326 0.295438 0.297263 0.306070 0.311058 0.315640 0.323595 0.326663 0.328649 0.333902 0.341705 0.346659 0.347471 0.352251 0.354626 0.358296 0.362494 0.366611 0.370615 0.374782 0.377810 0.381190 0.387837 0.391012 0.396205 0.400802 0.402164 0.406207 0.412567 0.416353 0.419420 0.421892 0.428976 0.431232 0.433667 0.435457 0.441422 0.448172 0.452570 0.466553 0.471485 0.482169 0.491687 0.495762 0.498088 0.503144 0.506638 0.518382 0.523921 0.530039 0.546076 0.549273 0.551742 0.564328 0.570002 0.574587 0.597399 0.604341 0.611129 0.620186 0.623560 0.632486 0.637948 0.641781 0.649883 0.667660 0.676124 0.687072 0.689223 0.706407 0.711440 0.734442 0.745353 0.758021 0.780971 0.802103 0.827552 0.828888 0.835233 0.846244 0.862656 0.871305 0.879355 0.887980 0.891804 0.902559 0.920505 0.921035 0.925117 0.938681 0.952520 0.952989 0.969122 0.980582 0.983269 0.998177 1.008519 1.018924 1.031056 1.041658 1.048944 1.051893 1.056799 1.069803 1.075657 1.082555 1.086049 1.101300 1.104857 1.115796 1.119805 1.132539 1.144789 1.147754 1.158637 1.177084 1.178638 1.195281 1.205172 1.214488 1.228271 1.260814 1.263960 1.276955 1.288860 1.301362 1.312373 1.323710 1.334421 1.350323 1.363266 1.386469 1.398778 1.420155 1.424976 1.468605 1.487205 1.520265 1.559547 1.757347 1.767859 1.812648 22.256498 22.321425 22.472974 22.511176 22.533336 22.555904 22.572057 22.575872 22.594397 22.599683 22.625269 22.630732 22.645353 22.648618 22.659331 22.671488 22.688699 22.706085 22.728410 22.738547 22.758169 22.789788 31.357001 31.518015 41.460576 41.545206 41.552864 41.571758 29.116373 29.117051 29.116778 29.117047 22.046938 22.046072 15.957965 15.957834 15.956719 15.956043 15.956187 15.954809 15.960158 15.954383 15.953603 15.954644 15.954037 15.954786 15.953967 15.954247 15.953988 15.961535 15.957342 15.956073 15.955928 15.956439 15.956400 15.956144 2.493733 2.483322 2.529748 2.819147 1.881430 1.641020 1.530003 1.402053 1.637174 1.493117 1.751530 1.592575 1.722107 1.728563 1.772601 1.499870 1.360622 1.339141 1.357725 1.730726 1.523966 1.521417 1.561847 1.715812 1.251968 1.531597 1.500325 1.511177 1.898099 1.534392 1.701545 1.532396 1.532446 1.207977 1.947083 1.524250 1.344873 1.526990 1.301187 0.951830 1.269715 1.453967 1.145369 1.095270 1.200162 1.539152 1.019526 1.353488 1.206582 1.146916 1.131822 1.205979 1.142765 1.389826 1.069501 1.478722 1.180366 1.561074 1.236024 1.161345 1.754610 1.385455 1.333718 1.391278 1.408507 1.314949 1.341410 1.430507 2.379945 2.089992 2.379823 1.148552 1.733264 2.570944 1.634184 1.594017 2.481271 1.377827 1.556767 1.613074 1.907876 2.107555 1.984606 1.160511 1.425731 2.350939 1.353622 1.395109 1.624955 1.226655 1.120044 1.731472 1.311206 1.249264 1.189157 2.192501 1.189358 1.167716 1.159094 1.251250 1.229822 1.395188 1.395452 1.295610 1.565760 1.544823 1.306753 1.231323 1.167987 1.729874 1.501717 1.387212 1.465803 1.183858 1.271708 1.499003 1.705933 1.492082 1.272444 1.247566 1.853898 1.197007 1.727469 1.147137 1.107838 1.282297 1.537810 1.660180 1.603498 1.496312 1.551994 1.896356 1.380224 1.670715 1.473571 1.521659 1.870840 1.450575 1.500054 1.616060 1.562764 1.529402 1.437705 1.364885 1.627996 1.464318 1.323157 1.439317 1.629499 1.544726 1.574349 1.767457 1.712076 1.812155 1.559989 1.895577 1.660160 1.942389 1.876093 2.104255 2.012666 2.077793 1.787555 1.940588 2.076732 1.082445 2.086595 1.824966 1.819172 2.260473 2.181531 1.830419 1.796719 2.543004 2.065344 2.061131 2.135845 2.008719 1.875210 2.071305 2.051981 2.022364 1.792570 2.108933 1.746035 2.007514 2.147391 2.074141 1.884807 2.176885 1.960943 1.998933 1.963209 2.570057 2.052687 2.097597 2.069497 2.214043 2.169270 3.184284 2.946657 2.685662 2.178182 2.143472 2.392861 2.123685 2.206791 2.404533 2.429453 2.278848 2.563405 2.016427 2.374764 2.187839 2.326142 2.271732 2.498496 2.607169 2.654508 2.339626 2.790913 2.850568 2.440606 2.630720 2.858414 2.966882 2.748279 2.651922 2.828551 2.860409 2.818878 2.842833 2.917505 3.044915 3.066788 3.056016 2.922717 2.953883 3.045206 3.020690 2.917074 2.950575 2.805693 2.900677 2.946113 2.746649 2.734064 2.749483 2.727591 2.752941 2.757629 2.732795 2.860930 2.758685 2.859572 2.663607 2.769631 2.723003 2.699482 2.609732 2.761461 2.766903 2.702841 2.722896 2.793927 2.720041 2.800692 2.817549 2.781916 2.853349 2.887467 2.845892 3.126925 3.468284 3.285793 2.990889 2.964508 3.798633 3.197692 3.104402 4.797029 5.363151 5.359393 5.372845 57.410421 57.406153 57.407788 57.412161 57.407807 57.407169 57.409537 57.407226 57.387580 57.396182 57.395295 57.398283 57.395936 57.403176 57.393586 57.395810 57.397381 57.383701 57.398385 57.393558 57.383009 57.383786 80.066710 80.069428 105.851993 105.842447 105.839966 105.838172 1.258719190787D+03 PT15949.600S 2018-04-13T15:30:26.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13229 0.85936 0.93847 0.91753 1.05901 1.16580 1.22542 0.26730 0.34372 0.40518 1.13227 0.85945 0.93680 0.91234 1.19920 1.15302 1.10257 0.35004 0.29704 0.34975 1.13259 0.85894 0.98148 0.90459 0.95749 1.32149 1.07270 0.18748 0.41199 0.36059 1.13259 0.85895 0.98094 0.90437 1.32916 0.98426 1.03966 0.40736 0.21403 0.34216 1.15913 0.83119 0.82183 0.79729 0.94891 1.01980 1.16619 0.17638 0.23580 0.48916 1.15950 0.83051 0.90152 0.56337 0.99811 1.00076 0.98151 0.11620 0.14234 0.27803 1.17433 0.81388 0.72329 0.52397 0.85568 0.86698 0.86379 0.01507 0.03091 -0.02692 1.17438 0.81403 0.72800 0.45788 0.85961 0.85446 0.85275 -0.04981 -0.00064 -0.01250 1.17433 0.81405 0.72137 0.66456 0.91358 0.85564 0.88013 0.23382 0.05175 0.14280 1.17437 0.81380 0.75300 0.41894 0.90523 0.84263 0.84907 -0.12382 -0.06542 -0.08602 1.17421 0.81418 0.72333 0.72039 0.90628 0.91843 0.90015 0.23618 0.20689 0.18002 1.17425 0.81417 0.72670 0.70388 0.91843 0.91954 0.87526 0.21725 0.23383 0.15791 1.17422 0.81417 0.72401 0.71570 0.88528 0.92550 0.91339 0.16169 0.20802 0.22436 1.17426 0.81420 0.72688 0.69962 0.92190 0.87375 0.91757 0.23573 0.15155 0.23358 1.17424 0.81420 0.72590 0.69814 0.89273 0.92811 0.89804 0.18157 0.21392 0.19983 1.17433 0.81391 0.74594 0.58391 0.92215 0.85154 0.86186 0.08969 0.16255 0.20415 1.17434 0.81396 0.75050 0.53120 0.92195 0.85241 0.85984 0.06049 0.22383 0.20312 1.17426 0.81403 0.74260 0.54514 0.92023 0.87368 0.86940 0.04985 0.22569 0.19714 1.17430 0.81402 0.74554 0.56565 0.93947 0.84803 0.86066 0.15742 0.17550 0.18428 1.17441 0.81397 0.77581 0.29464 0.76943 0.88432 0.90515 -0.05347 0.04906 -0.00140 1.17440 0.81407 0.75153 0.62403 0.88575 0.82502 0.88815 0.07158 0.11273 0.15083 1.17441 0.81404 0.74697 0.65377 0.85904 0.91204 0.82378 0.07756 0.17413 0.12103 1.17436 0.81394 0.76757 0.31522 0.88053 0.83935 0.84262 0.00164 -0.04747 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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 O O 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 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 H H H H -0.314081 -0.292482 -0.189345 -0.193475 -0.645685 0.028151 0.159022 0.321844 -0.452032 0.518219 -0.780060 -0.741217 -0.746361 -0.749051 -0.726681 -0.410033 -0.391659 -0.412021 -0.464885 0.388086 -0.298081 -0.356763 0.214491 0.321883 -0.320027 -0.537619 0.396205 -0.402199 0.199487 0.188217 0.215616 0.224045 0.212173 0.216293 0.226404 0.222676 0.211789 0.231674 0.229372 0.213152 0.215868 0.217623 0.211063 0.213633 0.218351 0.251910 0.240579 0.252706 0.255041 0.249664 0.220789 0.246867 0.228097 0.256284 0.278573 0.280314 0.292578 0.355018 0.00000 -14.01301 -9.97967 -9.97733 -9.97668 -9.97412 -9.97076 -9.96280 -9.92560 -9.92232 -9.92111 -9.91892 -9.91800 -9.91671 -9.91591 -9.91358 -9.91310 -9.91271 -9.89292 -9.88800 -9.88792 -9.87966 -9.87849 -9.87466 -1.09427 -0.98858 -0.97054 -0.93843 -0.85135 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0.16786 0.23211 0.20962 1.17436 0.81393 0.74640 0.59685 0.92065 0.86293 0.83397 0.08580 0.16982 0.21553 1.17437 0.81399 0.75037 0.55126 0.91528 0.86470 0.83696 0.05311 0.21735 0.21611 1.17430 0.81406 0.74335 0.55309 0.91293 0.87667 0.85141 0.03617 0.20551 0.21947 1.17433 0.81405 0.74572 0.56682 0.93418 0.85671 0.84183 0.14302 0.15725 0.19493 1.17445 0.81400 0.77392 0.31068 0.75477 0.89581 0.88205 -0.03889 -0.01734 0.04851 1.17439 0.81412 0.74802 0.61397 0.89343 0.81895 0.88208 0.06822 0.10286 0.13961 1.17441 0.81406 0.74205 0.66330 0.87879 0.80168 0.90686 0.08167 0.11184 0.17681 1.17440 0.81397 0.76659 0.33299 0.81260 0.84361 0.88459 -0.00066 0.11240 0.09136 1.17439 0.81401 0.76477 0.32441 0.86956 0.83847 0.86451 -0.08182 0.04615 -0.01882 1.17437 0.81407 0.75206 0.55049 0.89743 0.83326 0.89209 -0.01273 0.20991 0.18412 1.17427 0.81410 0.74224 0.57983 0.88834 0.85621 0.90261 0.18192 0.21594 0.20109 1.17440 0.81399 0.76883 0.36002 0.81912 0.84737 0.90658 -0.11257 0.08157 -0.09939 1.17433 0.81413 0.74947 0.55318 0.94278 0.81853 0.86708 0.16257 0.17911 0.14579 0.51358 0.29597 0.51699 0.29334 0.51412 0.27254 0.51186 0.26483 0.51170 0.27506 0.51145 0.27766 0.51060 0.26613 0.51312 0.27121 0.51132 0.28548 0.51144 0.26319 0.51387 0.26801 0.51171 0.27699 0.51145 0.27730 0.51123 0.27610 0.51159 0.28261 0.51108 0.28119 0.51607 0.25263 0.51875 0.23069 0.51765 0.25137 0.51705 0.23939 0.51352 0.25519 0.50930 0.25519 0.51110 0.27828 0.50911 0.24935 0.51230 0.26561 0.51092 0.23716 0.50569 0.21693 0.50695 0.20899 0.49549 0.20012 0.47315 0.13009 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 53 54 55 56 57 58 O O 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 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 H H H H -0.328985 -0.295639 -0.215151 -0.220870 -0.724059 0.013649 0.142699 0.299068 -0.412503 0.511477 -0.779712 -0.720163 -0.717855 -0.730087 -0.728544 -0.420241 -0.393512 -0.386956 -0.428828 0.402048 -0.255664 -0.351466 0.168157 0.404363 -0.295067 -0.556535 0.440080 -0.406969 0.190457 0.189665 0.213347 0.223306 0.213236 0.210896 0.223269 0.215668 0.203202 0.225378 0.218115 0.211293 0.211255 0.212666 0.205805 0.207732 0.231302 0.250560 0.230987 0.243563 0.231286 0.235509 0.210628 0.241546 0.222091 0.251917 0.277385 0.284052 0.304389 0.396763 0.00000 3.31527819e+00 -1.69509074e+00 5.77138988e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4266 -4.3085 0.1467 9.4653 -231.7939 -159.9445 -167.3248 22.3304 -7.5577 -6.7170 -45.4395 26.4099 19.0296 22.3304 -7.5577 -6.7170 667.6769 -68.4000 -33.1053 -7.3246 -171.8148 54.4651 -26.7715 -5.3560 9.4650 -13.0181 -30609.2379 -2575.8585 -1385.3436 870.0692 -654.1393 -458.1431 -11.2941 12.5187 -7.6120 -4788.2858 -4391.7617 -655.1705 62.3243 -30.3078 -107.9254 0 -1265.0043502 5.611E-9 1.601E-5 -33.7831443,19.6351096,14.1480347,16.6020699,-5.6189479,-4.9939063 C01 [X(C22H30N2O4)] 3.3152782 -1.6950907 0.0577139 @ 0.000011322 0.000026109 -0.000035536 0.000005526 -0.000001403 0.000001912 -0.000013198 -0.000008762 0.000021226 0.000014436 0.000010280 -0.000017697 -0.000017654 0.000030342 -0.000028417 0.000053420 -0.000041684 0.000016529 -0.000012840 0.000004292 0.000021058 0.000001569 0.000004755 -0.000011316 -0.000002333 -0.000017245 0.000032146 -0.000012844 -0.000004778 -0.000022660 0.000002983 0.000002436 -0.000006998 0.000019760 0.000003799 -0.000016899 0.000019799 -0.000020920 -0.000001085 -0.000002042 0.000004573 -0.000011216 0.000023110 0.000005463 -0.000000857 -0.000002381 -0.000006061 0.000011143 0.000011242 0.000004099 0.000007805 -0.000019860 0.000003901 0.000001685 -0.000019771 0.000004911 0.000016182 0.000042523 0.000013978 0.000013110 -0.000003192 -0.000051041 0.000035097 0.000001817 0.000009630 -0.000011815 -0.000002081 0.000008605 -0.000008427 0.000008006 -0.000006858 0.000006466 -0.000033787 0.000005135 -0.000001590 -0.000024459 0.000000927 0.000025286 -0.000063403 0.000054547 -0.000050283 0.000022635 -0.000034631 0.000006965 0.000002425 0.000010612 0.000007522 -0.000020804 0.000002384 0.000001733 -0.000006294 0.000006620 -0.000007898 0.000001113 0.000003316 0.000001763 0.000003601 0.000012242 0.000000965 -0.000002930 0.000002907 -0.000004898 0.000004973 0.000007028 0.000003945 0.000009982 0.000001502 0.000005190 -0.000000764 -0.000000344 0.000002058 -0.000014301 -0.000003021 -0.000001241 0.000003289 -0.000005019 0.000002768 0.000002627 0.000004288 0.000004395 -0.000006223 0.000002287 0.000011960 -0.000003612 -0.000005408 0.000003143 -0.000006317 -0.000006287 0.000013476 -0.000002856 -0.000003444 0.000001873 -0.000008858 -0.000008225 0.000014358 -0.000004082 0.000006825 -0.000004003 0.000005499 0.000011219 0.000009097 -0.000005849 -0.000006540 -0.000009930 0.000007246 0.000000641 -0.000002905 -0.000004840 0.000003172 -0.000021016 0.000004713 0.000001492 -0.000009227 0.000002643 -0.000002593 0.000001324 -0.000004218 -0.000002716 -0.000007712 0.000007127 -0.000004932 -0.000007132 0.000001539 -0.000007736 -0.000007137 -0.000001809 0.000006295 -0.000004805 -0.000003600 0.000012564 -0.000007781 0.000032275 -0.000043527 0.000018306 356.2463999999997 AuxInfo=1/0/N:13,14,15,11,12,16,17,28,18,19,25,21,22,26,9,10,27,20,24,23,8,7,5,6,3,4,1,2/E:(1,2,3)(4,5)(6,7)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:58OOO1O1NNCCCC3CCCCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;;s7s8;s7;s7;s7;s8;s8;s8;s10;s10;s16;s17;s1s18s19;s1;s2s21;s2;s5s23;s23;s24;s6s26;s25s27;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;s21;s22;s22;s25;s26;s28;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000289361 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H30N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2463999999997 0 1 AuxInfo=1/0/N:13,14,15,11,12,16,17,28,18,19,25,21,22,26,9,10,27,20,24,23,8,7,5,6,3,4,1,2/E:(1,2,3)(4,5)(6,7)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:58OOO1O1NNCCCC3CCCCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;;s7s8;s7;s7;s7;s8;s8;s8;s10;s10;s16;s17;s1s18s19;s1;s2s21;s2;s5s23;s23;s24;s6s26;s25s27;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;s21;s22;s22;s25;s26;s28;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26461.inp" -scrdir="/scratch/" chk=000289361-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 000289361 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 16 16 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 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 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| 0.000166 0.000042 0.067935 0.022379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.868651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2490.1001541813 340 792 340 104 104 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 58 58 58 1.00e+00 60 F C22H30N2O4 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 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:13,14,15,11,12,16,17,28,18,19,25,21,22,26,9,10,27,20,24,23,8,7,5,6,3,4,1,2/E:(1,2,3)(4,5)(6,7)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:58OOO1O1NNCCCC3CCCCCC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;;s7s8;s7;s7;s7;s8;s8;s8;s10;s10;s16;s17;s1s18s19;s1;s2s21;s2;s5s23;s23;s24;s6s26;s25s27;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s21;s21;s22;s22;s25;s26;s28;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3796570 0.0510108 0.0487169 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= 26106 NPrTT= 132006 LenC2= 19055 LenP2D= 57240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.78D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 314 314 314 314 314 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1264.32514300207 -1264.48387694401 -0.158733941943 -1258.07311544430 6.410761499713 -1264.72781465535 -6.654699211056 -1264.88954929769 -0.161734642335 -1264.86523895226 0.024310345428 -1264.97204604451 -0.106807092254 -1265.00153731873 -0.029491274216 -1265.00142325653 0.000114062202 -1265.00013999018 0.001283266350 -1265.00439207191 -0.004252081734 -1265.00439467999 -0.000002608074 -1265.00433391596 0.000060764028 -1265.00433939848 -0.000005482518 -1265.00433710499 0.000002293482 -1265.00434108017 -0.000003975171 -1265.00434146999 -0.000000389822 -1265.00434161804 -0.000000148054 -1265.00434161978 -0.000000001739 -1265.00434161988 -0.000000000101 -1265.00434161998 -0.000000000102 -1265.00434162 21 1.258719209474e+03 -7.927687355413e+03 2.913863650137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 939524096 MDV= 939286563 LenX= 939286563 LenY= 939170522 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523172 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= 590000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 8.02D+02 1.20D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 4.64D+02 6.91D+00. 174 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.35D+00 9.15D-02. 174 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 9.03D-04 2.68D-03. 94 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.57D-07 3.91D-05. 13 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.28D-11 5.06D-07. 2 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 3.30D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 805 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.128 20.084 239.914 -12.342 39.396 217.525 666.600 50.550 451.149 -40.471 158.243 456.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10326.900S 2018-04-13T16:13:48.000+02:00 -18.81385 -18.79707 -18.78590 -18.78583 -14.19679 -14.01300 -9.97967 -9.97732 -9.97667 -9.97412 -9.97076 -9.96281 -9.92560 -9.92233 -9.92111 -9.91893 -9.91799 -9.91671 -9.91590 -9.91357 -9.91309 -9.91270 -9.89292 -9.88800 -9.88792 -9.87966 -9.87849 -9.87465 -1.09427 -0.98858 -0.97054 -0.93843 -0.85134 -0.79416 -0.79136 -0.75522 -0.73823 -0.72331 -0.70935 -0.68905 -0.68378 -0.66536 -0.62890 -0.62606 -0.61098 -0.61001 -0.60671 -0.59317 -0.57630 -0.56106 -0.55028 -0.53880 -0.50683 -0.50529 -0.50079 -0.48795 -0.47573 -0.47357 -0.45405 -0.44690 -0.44129 -0.43513 -0.43281 -0.42375 -0.41561 -0.41397 -0.40660 -0.40481 -0.40020 -0.39942 -0.39584 -0.38989 -0.38574 -0.37792 -0.36862 -0.36389 -0.35875 -0.35574 -0.34842 -0.34191 -0.33919 -0.33880 -0.33486 -0.33179 -0.31835 -0.31603 -0.31410 -0.30955 -0.30295 -0.29285 -0.29018 -0.28825 -0.28648 -0.27359 -0.26735 -0.26035 -0.25517 -0.25104 -0.24393 -0.23674 -0.23339 -0.22387 -0.20269 -0.18703 -0.12397 -0.04922 -0.04359 -0.03632 -0.02506 0.02209 0.04027 0.05641 0.06078 0.06528 0.07303 0.08094 0.08393 0.09011 0.09341 0.09792 0.10269 0.10483 0.10910 0.11262 0.11966 0.12234 0.12564 0.12715 0.13256 0.13372 0.13491 0.14175 0.14726 0.15011 0.15310 0.15582 0.15829 0.16336 0.16388 0.16573 0.16829 0.17019 0.17249 0.17537 0.18187 0.18410 0.18676 0.18918 0.19143 0.19490 0.20080 0.20664 0.20820 0.21768 0.22306 0.22689 0.23329 0.23453 0.24276 0.24317 0.25112 0.25537 0.25844 0.26495 0.26722 0.27108 0.27951 0.28093 0.28583 0.29113 0.29433 0.29544 0.29727 0.30606 0.31106 0.31564 0.32360 0.32667 0.32865 0.33390 0.34171 0.34666 0.34747 0.35226 0.35462 0.35829 0.36249 0.36661 0.37062 0.37478 0.37781 0.38118 0.38784 0.39101 0.39620 0.40082 0.40216 0.40621 0.41257 0.41635 0.41942 0.42189 0.42897 0.43124 0.43367 0.43545 0.44142 0.44818 0.45257 0.46656 0.47149 0.48218 0.49170 0.49577 0.49810 0.50315 0.50665 0.51840 0.52393 0.53006 0.54609 0.54927 0.55174 0.56433 0.57000 0.57459 0.59741 0.60434 0.61113 0.62019 0.62357 0.63250 0.63792 0.64178 0.64988 0.66764 0.67612 0.68707 0.68922 0.70642 0.71145 0.73444 0.74535 0.75804 0.78095 0.80210 0.82754 0.82889 0.83523 0.84625 0.86265 0.87130 0.87935 0.88797 0.89180 0.90255 0.92050 0.92104 0.92511 0.93868 0.95253 0.95299 0.96912 0.98059 0.98326 0.99817 1.00852 1.01892 1.03105 1.04165 1.04895 1.05190 1.05680 1.06980 1.07566 1.08254 1.08605 1.10130 1.10486 1.11579 1.11981 1.13252 1.14481 1.14776 1.15864 1.17708 1.17864 1.19529 1.20518 1.21449 1.22827 1.26081 1.26397 1.27696 1.28887 1.30136 1.31236 1.32371 1.33443 1.35032 1.36326 1.38646 1.39877 1.42015 1.42498 1.46861 1.48720 1.52026 1.55955 1.75735 1.76786 1.81265 22.25649 22.32143 22.47297 22.51118 22.53333 22.55591 22.57206 22.57587 22.59440 22.59969 22.62526 22.63073 22.64535 22.64862 22.65933 22.67149 22.68870 22.70608 22.72842 22.73855 22.75817 22.78979 31.35700 31.51802 41.46057 41.54521 41.55287 41.57176 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 53 54 55 56 57 58 O O 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 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 H H H H -0.328987 -0.295672 -0.215156 -0.220875 -0.724069 0.013641 0.142538 0.299091 -0.412447 0.511435 -0.779794 -0.720107 -0.717792 -0.730086 -0.728572 -0.420211 -0.393493 -0.386969 -0.428871 0.402195 -0.255639 -0.351463 0.168219 0.404418 -0.295173 -0.556615 0.440169 -0.406974 0.190472 0.189644 0.213354 0.223332 0.213243 0.210897 0.223262 0.215680 0.203185 0.225361 0.218106 0.211301 0.211256 0.212667 0.205800 0.207731 0.231323 0.250562 0.230971 0.243547 0.231283 0.235512 0.210612 0.241541 0.222076 0.251934 0.277394 0.284051 0.304385 0.396773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O 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 C -0.328987 -0.295672 -0.215156 -0.220875 -0.022911 0.013641 0.142538 0.299091 -0.032331 0.511435 -0.129864 -0.070268 -0.071139 -0.094862 -0.083719 -0.169649 -0.162522 -0.143422 -0.197588 0.402195 0.190484 0.112155 0.168219 0.404418 -0.043239 -0.279220 0.440169 -0.122923 0.00000 -3.24004313e+00 -1.83526710e+00 3.32267961e-02 4.01127740e+02 2.00839333e+01 2.39914097e+02 -1.23424585e+01 3.93962717e+01 2.17525362e+02 -6.7050 -3.0034 -0.0004 0.0005 0.0008 1.8580 8.8463 17.3339 25.6944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3374 17.2016 25.6781 32.6460 34.1897 58.6619 61.3187 65.1918 85.4085 97.8217 112.2342 144.1422 176.0291 178.5570 194.7436 206.5555 213.5425 221.3609 227.4303 229.5511 241.4362 251.9968 265.8265 273.6750 281.5695 298.6536 303.9119 324.5680 336.5013 350.7310 356.2021 370.7594 381.7972 403.2362 407.4686 408.5442 416.1070 432.6840 434.0634 447.0127 477.4146 479.6840 507.2573 525.9262 542.9538 561.4292 567.6573 577.6351 628.2709 634.7756 672.0848 690.6947 702.1591 717.8648 732.1958 736.9668 749.9906 754.0467 779.3098 813.2378 825.4662 826.8846 827.9160 866.0720 866.7066 894.4647 897.1707 905.7678 919.0671 926.1525 934.5833 934.9478 938.3689 942.9232 956.5583 957.3238 974.7073 1000.4478 1004.9780 1011.2651 1022.9644 1031.5242 1037.8093 1048.2564 1086.7099 1095.6505 1105.3646 1117.7495 1120.8009 1134.2511 1161.8305 1176.7251 1185.2825 1194.5210 1209.6612 1216.2721 1217.1410 1223.9619 1249.0789 1249.4707 1256.6799 1262.0628 1299.5728 1309.9451 1326.9004 1340.3989 1359.5045 1364.1735 1366.3036 1372.2345 1376.1159 1378.3696 1385.0805 1394.6512 1404.3877 1412.0901 1414.1159 1448.7968 1450.9122 1457.2600 1458.6191 1462.7251 1463.3486 1465.2813 1466.5287 1470.6888 1478.0144 1481.0329 1486.4327 1495.7359 1500.0138 1501.8829 1504.8894 1576.7536 1583.6406 1620.4928 1623.4555 1669.9470 2953.8811 2962.4299 2970.7404 2970.9337 2971.0719 2976.8350 2979.3611 2991.1595 3009.3642 3038.1201 3054.2543 3059.4399 3059.9771 3062.4242 3065.6974 3068.9872 3069.3023 3076.3352 3082.0685 3084.2186 3095.5772 3125.3715 3145.3243 3154.2467 3160.9515 3166.5115 3166.7140 3198.1616 3432.0705 3652.6259 4.9452 4.4964 5.1317 5.3410 3.0456 4.0097 7.2206 5.6641 6.0636 5.0301 4.7309 3.2708 4.0633 2.2969 2.4311 4.3424 1.5292 3.8073 3.1761 1.1146 1.3553 2.2436 1.3494 1.9866 1.9109 2.8405 4.0913 2.5530 2.1415 2.0377 2.2079 2.7636 2.8454 2.4804 4.4138 2.7473 2.6871 1.6444 1.8658 3.1054 2.8521 3.3211 2.6481 4.9114 3.3689 4.8199 4.9377 2.7560 5.7113 6.3145 4.2039 1.2370 4.4277 3.5495 3.4362 3.5251 3.6862 9.2410 3.7256 1.2825 2.3622 1.6507 1.6451 2.3448 2.8168 1.5751 3.2665 2.0633 1.6921 1.5227 1.5022 4.3397 1.3037 1.4255 1.3715 1.3436 1.7425 1.8496 1.8215 2.4390 1.4024 1.4085 2.6931 1.8908 1.6841 1.9918 1.9522 1.8989 1.4147 1.6972 1.7756 2.3699 1.5599 2.4711 1.3255 7.1119 3.0882 2.1915 2.6142 1.3234 3.3254 1.2985 2.7113 1.2952 1.5369 1.3293 1.4373 2.8558 11.5319 1.2201 1.2053 1.2069 1.6177 1.2326 1.2138 5.4631 3.2836 3.4728 1.0759 1.0536 1.1068 1.0503 1.0489 1.1727 1.0739 1.0562 1.0557 1.0563 1.0644 1.0743 2.1226 1.1129 3.7523 7.2195 7.0314 6.3394 5.5200 1.2111 1.0588 1.0355 1.0367 1.0515 1.0396 1.0372 1.0372 1.0592 1.0990 1.1061 1.0995 1.0994 1.1064 1.0995 1.0993 1.0990 1.0987 1.0996 1.0988 1.0990 1.0956 1.0878 1.0866 1.0955 1.0903 1.0917 1.0952 1.0953 1.0575 1.0940 0.0002 0.0008 0.0020 0.0034 0.0021 0.0081 0.0160 0.0142 0.0261 0.0284 0.0351 0.0400 0.0742 0.0431 0.0543 0.1092 0.0411 0.1099 0.0968 0.0346 0.0465 0.0839 0.0562 0.0877 0.0893 0.1493 0.2226 0.1585 0.1429 0.1477 0.1650 0.2238 0.2444 0.2376 0.4318 0.2702 0.2741 0.1814 0.2071 0.3656 0.3830 0.4502 0.4015 0.8004 0.5851 0.8951 0.9374 0.5418 1.3282 1.4991 1.1188 0.3477 1.2862 1.0777 1.0854 1.1280 1.2216 3.0958 1.3331 0.4997 0.9483 0.6650 0.6644 1.0363 1.2467 0.7425 1.5491 0.9973 0.8421 0.7695 0.7730 2.2350 0.6764 0.7467 0.7394 0.7255 0.9754 1.0907 1.0839 1.4696 0.8646 0.8830 1.7090 1.2241 1.1718 1.4088 1.4054 1.3978 1.0471 1.2865 1.4122 1.9335 1.2912 2.0774 1.1428 6.1987 2.6955 1.9344 2.4031 1.2173 3.0942 1.2186 2.6979 1.3095 1.5943 1.4071 1.5652 3.1312 12.6837 1.3536 1.3448 1.3510 1.8285 1.4125 1.4105 6.4182 3.8687 4.2948 1.3345 1.3183 1.3875 1.3240 1.3234 1.4835 1.3608 1.3460 1.3588 1.3651 1.3856 1.4161 2.8139 1.4790 5.0067 10.5751 10.3898 9.8083 8.5717 1.9899 5.4434 5.3542 5.3908 5.4680 5.4070 5.4155 5.4245 5.5836 5.8641 6.0153 6.0433 6.0628 6.1038 6.0754 6.0873 6.0987 6.0986 6.1314 6.1496 6.1593 6.1856 6.2601 6.3339 6.4219 6.4183 6.4491 6.4711 6.6007 7.3393 8.6000 0.3266 0.2387 0.4661 0.7634 0.3041 0.0785 0.4220 0.2499 2.0685 0.8357 0.8868 0.7529 4.3390 1.3421 2.2998 5.8161 0.6329 4.8213 0.3762 0.3684 0.0661 3.1067 0.1727 0.3668 0.2237 0.7816 5.5559 0.3309 2.2674 1.9637 0.1098 5.4702 2.3557 1.5089 6.9056 1.2795 0.2823 62.1533 41.9384 4.5943 0.1232 0.3189 5.2662 1.9935 10.4699 2.2826 6.5967 12.1005 6.2355 5.6777 22.4118 131.0890 8.5607 7.7950 2.3370 3.7888 10.0990 23.3560 17.4531 2.8901 6.7679 21.0507 69.2337 13.0896 41.8290 59.3415 68.5006 1.4742 5.9474 2.6345 3.7853 17.8794 0.8633 0.9922 0.0150 0.4732 9.1715 4.9536 22.3484 18.3861 0.4578 0.3837 44.6321 14.3745 14.3965 3.4223 19.2044 20.5320 60.0848 8.1183 1.2039 379.6161 90.0558 24.2303 89.5664 337.8568 7.2004 99.1298 17.3948 9.4477 35.3217 2.6221 124.2440 1.1600 12.0598 6.7771 10.6665 2.7979 104.8345 2.7625 33.3926 18.0488 10.5642 17.9544 13.0273 19.8896 9.5094 24.0284 4.0613 3.1487 41.7200 1.1064 1.2778 21.9875 3.6897 8.0327 18.3960 10.9071 21.2141 16.0517 317.4176 15.7099 100.9167 35.9526 11.0550 52.9937 27.6706 183.6517 25.4362 39.8949 36.5284 28.7037 42.8804 20.8068 26.8752 55.1581 29.3555 29.1878 6.4838 52.5848 21.0519 5.2020 13.7308 31.1823 156.6396 42.7691 37.9519 38.3495 37.8454 19.8597 15.9423 16.8970 5.0701 5.6201 7.6586 3.4515 657.9838 65.2961 8 8 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 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 1 1 1 1 -0.01 -0.08 0.08 -0.02 -0.06 0.05 -0.08 0.09 -0.09 -0.08 0.10 -0.09 -0.03 -0.03 0.02 -0.07 0.08 -0.07 0.00 -0.01 -0.05 0.13 0.07 0.02 0.04 0.01 -0.01 0.00 -0.03 -0.01 0.01 0.04 -0.12 -0.06 -0.06 -0.07 0.16 0.08 0.07 0.14 0.06 0.08 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