Gaussian 09 GINC-KIMIK2023 CBGUSER 000058053 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:25,26,12,17,18,9,10,7,8,11,13,24,20,21,16,22,23,6,14,19,15,5,4,3,1,2/E:(1,2)(13,14)(16,17)/CRV:12.3,13.3,14.3,16.3,17.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s6;s1s11;s5;s1s3s5;s2s14;s14;s5;s2;s19;s19;s20;s21;s22s23;s22;s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15734.inp" -scrdir="/scratch/" chk=000058053.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000058053 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 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 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 13 15 16 19 15 6 8 11 14 15 18 7 12 27 9 28 29 10 30 31 10 32 33 34 35 13 36 37 38 39 40 41 42 16 17 43 44 45 46 47 48 49 50 51 20 21 22 52 23 53 24 25 24 26 54 55 56 57 58 59 60 1.4215 1.3749 1.4233 1.3697 1.2299 1.4756 1.4671 1.4602 1.4559 1.3988 1.4596 1.5407 1.5367 1.0985 1.5259 1.0983 1.0965 1.5288 1.097 1.0949 1.5234 1.0958 1.0961 1.096 1.0976 1.5203 1.0986 1.0979 1.0938 1.0958 1.0948 1.0971 1.0945 1.5272 1.5233 1.0975 1.0971 1.0959 1.0956 1.0956 1.0939 1.0943 1.0914 1.0943 1.3948 1.3948 1.3949 1.0865 1.3948 1.0873 1.395 1.4911 1.3948 1.4914 1.0874 1.0953 1.0953 1.0946 1.0953 1.0953 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 A107 A108 A109 A110 A111 A112 A113 13 16 6 6 8 14 14 15 4 4 4 7 7 12 6 6 6 9 9 28 4 4 4 10 10 30 7 7 7 10 10 32 8 8 8 9 9 34 4 4 4 13 13 36 6 6 6 38 38 39 1 1 1 11 11 41 5 5 5 16 16 17 1 1 3 2 2 2 14 14 44 14 14 14 46 46 47 5 5 5 49 49 50 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 22 22 22 55 55 56 23 23 23 58 58 59 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 19 8 11 11 15 18 18 7 12 27 12 27 27 9 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 11 41 42 41 42 42 16 17 43 17 43 43 3 5 5 14 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 20 21 21 22 52 52 23 53 53 24 25 25 24 26 26 23 54 54 55 56 57 56 57 57 58 59 60 59 60 60 116.5789 116.7387 113.4091 113.1292 111.0725 121.9903 116.0319 121.9777 109.6261 115.2227 107.6519 110.9755 106.0608 106.8102 112.5188 108.9483 110.4058 108.7382 109.6298 106.3963 111.3408 111.1678 111.2062 109.6339 106.7609 106.525 110.3537 109.8653 110.1148 109.8541 109.7769 106.8113 111.7457 109.7672 109.3841 109.6831 109.2918 106.8428 110.6775 110.6303 112.3009 106.8266 110.6803 105.4666 112.5588 110.3004 111.3159 107.5277 107.8682 107.0335 108.7467 109.2766 108.179 110.0795 111.6441 108.8682 110.5056 109.96 107.8855 111.126 108.497 108.7796 122.5662 113.1384 124.2953 109.3661 108.436 111.9499 109.2118 109.8485 107.9732 110.8631 110.1619 113.1738 107.6486 107.6887 107.0752 108.5262 113.1555 108.6062 108.5457 109.4521 108.51 119.9916 120.0067 120.0017 119.9999 121.7415 118.2336 119.9989 119.5924 120.4086 119.9985 120.0341 119.9674 120.0079 120.0315 119.9606 119.993 120.0672 119.9398 111.398 110.9586 110.0663 106.9797 108.5144 108.8205 111.0825 111.2172 110.07 106.9721 108.7556 108.6421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D145 D146 D147 D148 D149 D150 D151 D152 15 15 15 13 13 19 19 19 16 16 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 15 15 15 18 18 18 14 14 18 18 14 14 14 15 15 15 4 4 4 12 12 12 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 5 5 5 17 17 17 43 43 43 5 5 5 16 16 16 43 43 43 2 2 21 21 2 2 20 20 19 19 52 52 19 19 53 53 20 20 25 25 20 20 20 24 24 24 21 21 26 26 21 21 21 24 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 13 13 13 15 15 16 16 16 19 19 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 11 41 42 3 5 14 44 45 20 21 7 12 27 7 12 27 10 30 31 10 30 31 13 36 37 13 36 37 16 17 43 16 17 43 1 3 1 3 49 50 51 49 50 51 9 28 29 9 28 29 9 28 29 38 39 40 38 39 40 38 39 40 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 1 41 42 1 41 42 1 41 42 2 44 45 2 44 45 2 44 45 46 47 48 46 47 48 46 47 48 22 52 22 52 23 53 23 53 24 25 24 25 24 26 24 26 23 54 23 54 55 56 57 55 56 57 22 54 22 54 58 59 60 58 59 60 -179.9996 59.8158 -58.5724 -0.0134 179.9451 150.4265 -90.5718 28.4426 30.002 -149.9969 56.954 -69.0666 171.8966 -175.387 58.5924 -60.4444 -57.5336 65.0233 -176.4602 173.7456 -63.6975 54.819 152.9078 34.6983 -82.8436 -78.2216 163.5688 46.0269 -61.4082 61.6316 -179.8724 118.6012 -118.359 0.1369 -179.9463 0.0113 0.0438 -179.9986 59.4442 179.985 -59.4637 -120.5465 -0.0057 120.5456 -54.4915 66.1739 -177.3289 73.9152 -165.4194 -48.9222 -170.4471 -49.7817 66.7155 60.006 -179.9022 -61.2422 -65.3192 54.7726 173.4326 179.5086 -60.3996 58.2604 52.6912 173.9699 -68.6545 -68.0949 53.1838 170.5595 175.963 -62.7583 54.6173 54.2314 176.1473 -66.927 -69.2041 52.7118 169.6375 175.7822 -62.3019 54.6239 -51.896 -173.8603 69.3158 -173.1814 64.8543 -51.9695 69.6502 -52.3141 -169.1379 179.2624 -61.0517 59.9787 -60.2347 59.4512 -179.5184 54.0927 173.7786 -65.191 -56.2539 -174.7737 66.9842 -178.613 62.8672 -55.3749 61.8368 -56.6831 -174.9251 53.5204 172.5701 -67.6007 176.195 -64.7553 55.0739 -64.4235 54.6262 174.4555 179.997 1.8483 -0.0041 -178.1528 179.9989 -0.0623 0.0 179.9389 0.0021 179.9515 178.2151 -1.8354 0.0061 -179.9938 -179.9322 0.0678 0.004 179.981 -179.9455 0.0315 155.6964 36.6204 -83.8905 -24.3541 -143.4302 96.059 -0.0081 -179.9851 179.9918 0.0148 147.501 28.4714 -91.9864 -32.4989 -151.5285 88.0136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 360 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 19973 LenP2D= 58754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.68D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00014 0.00184 0.00241 0.00405 0.00425 0.00454 0.00489 0.00608 0.00656 0.00826 0.00909 0.01084 0.01170 0.01234 0.01627 0.01636 0.01771 0.01896 0.02056 0.02114 0.02149 0.02161 0.02176 0.02220 0.02305 0.02318 0.02484 0.02961 0.04052 0.04245 0.04413 0.04477 0.04563 0.04736 0.04900 0.04934 0.04995 0.05336 0.05377 0.05519 0.05550 0.05636 0.05646 0.05698 0.05768 0.05784 0.05837 0.05915 0.06142 0.06310 0.06477 0.07013 0.07167 0.07189 0.07274 0.07391 0.07522 0.07560 0.07984 0.08005 0.08077 0.08306 0.08679 0.09097 0.09202 0.10335 0.10944 0.11223 0.12078 0.12807 0.13558 0.13647 0.13986 0.14921 0.15459 0.15603 0.15704 0.15950 0.15974 0.15977 0.16001 0.16002 0.16007 0.16010 0.16026 0.16040 0.16046 0.16090 0.16113 0.16172 0.16271 0.16450 0.17891 0.18170 0.18958 0.20150 0.21366 0.21459 0.22540 0.22910 0.23349 0.23390 0.23567 0.24209 0.24825 0.24957 0.25031 0.25431 0.27365 0.27406 0.27889 0.28628 0.29068 0.29297 0.29637 0.29838 0.30098 0.30501 0.32814 0.33054 0.33295 0.33595 0.33841 0.33886 0.33896 0.33916 0.33961 0.33985 0.33999 0.34015 0.34054 0.34086 0.34099 0.34132 0.34147 0.34171 0.34180 0.34190 0.34199 0.34205 0.34235 0.34259 0.34264 0.34271 0.34306 0.34317 0.34327 0.34355 0.34470 0.34573 0.34585 0.34914 0.35026 0.35115 0.35130 0.35195 0.35478 0.35804 0.37144 0.37902 0.39061 0.41918 0.42528 0.42747 0.43019 0.45295 0.46528 0.46714 0.47726 0.48054 0.50776 0.55189 0.88853 RFO step: Lambda=-3.38359311D-09. 1 2 3 0.00216194 0.00000923 0.00000000 0.00000891 0.00000005 0.00000005 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 R60 R61 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 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D145 D146 D147 D148 D149 D150 D151 D152 2.81052 2.66486 2.78472 2.65812 2.39350 2.82595 2.80596 2.79488 2.81954 2.60366 2.78788 2.93001 2.94410 2.09537 2.92150 2.09261 2.09239 2.91660 2.11778 2.08914 2.92030 2.09114 2.09496 2.09256 2.09244 2.90186 2.09011 2.10941 2.08665 2.08953 2.08938 2.08617 2.08617 2.90753 2.91983 2.09045 2.09671 2.08901 2.08634 2.08917 2.08218 2.09169 2.07438 2.08916 2.66904 2.67929 2.68541 2.06884 2.66329 2.06947 2.66856 2.87290 2.68956 2.87212 2.07356 2.08527 2.09106 2.09087 2.09045 2.08517 2.09122 2.01052 2.05617 1.98766 1.99385 1.99068 2.08082 2.04354 2.15265 1.90026 1.99446 1.85095 1.95837 1.87735 1.87570 1.95772 1.88548 1.90941 1.89949 1.93118 1.87827 1.93442 1.95380 1.89205 1.90803 1.91325 1.86055 1.92107 1.91968 1.92334 1.92597 1.91296 1.86000 1.93395 1.91002 1.89599 1.93273 1.91024 1.87975 1.92931 1.89804 1.97690 1.88522 1.90564 1.86557 1.95564 1.92305 1.93794 1.88167 1.88282 1.88006 1.84798 1.90895 1.90485 1.93245 1.97365 1.89486 1.95223 1.96647 1.83263 1.94500 1.86448 1.89574 2.13980 1.95399 2.18938 1.85985 1.91516 1.93407 1.91501 1.92601 1.91313 1.92009 1.92306 1.93606 1.88747 1.89263 1.90357 1.92658 1.91056 1.91611 1.90010 1.90139 1.90892 2.16832 2.00987 2.10499 2.08854 2.11451 2.08012 2.09858 2.07024 2.11437 2.08241 2.08862 2.11215 2.07531 2.10794 2.09994 2.11655 2.08363 2.08301 1.94471 1.94343 1.94138 1.88085 1.88096 1.86915 1.94075 1.94750 1.94041 1.88244 1.86844 1.88096 -2.96417 1.23614 -0.83454 0.08148 -3.06571 3.09310 -1.11787 0.99728 0.01307 -3.13188 1.00143 -1.20336 3.01699 -2.95179 1.12661 -0.93623 -1.01736 1.11794 -3.11789 2.93436 -1.21352 0.83383 2.52890 0.46204 -1.60933 -1.42573 2.79059 0.71922 -1.11510 1.09213 -3.13081 1.91129 -2.16466 -0.10442 3.13376 -0.01361 0.11498 -3.03239 1.07664 -3.11531 -1.01970 -2.18532 -0.09409 2.00153 -0.96366 1.12981 -3.11348 1.26175 -2.92796 -0.88807 -2.96211 -0.86864 1.17125 1.12011 -3.06810 -0.98660 -1.05408 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-0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00013 -0.00014 -0.00017 -0.00011 -0.00012 -0.00015 -0.00010 -0.00011 -0.00013 -0.00019 -0.00015 -0.00018 -0.00019 -0.00015 -0.00018 -0.00022 -0.00018 -0.00021 0.00005 0.00006 0.00004 0.00006 0.00007 0.00005 0.00006 0.00006 0.00005 -0.00013 0.00005 0.00007 0.00026 0.00006 -0.00002 -0.00012 -0.00020 -0.00011 -0.00037 -0.00029 -0.00056 0.00021 0.00064 0.00029 0.00072 0.00021 0.00026 0.00047 0.00052 -0.00594 -0.00613 -0.00610 -0.00621 -0.00640 -0.00636 -0.00025 -0.00031 -0.00068 -0.00074 -0.00972 -0.00942 -0.00970 -0.00928 -0.00899 -0.00926 2.81050 2.66486 2.78475 2.65812 2.39351 2.82593 2.80597 2.79489 2.81954 2.60365 2.78785 2.93001 2.94411 2.09537 2.92150 2.09261 2.09238 2.91660 2.11778 2.08914 2.92030 2.09114 2.09495 2.09256 2.09244 2.90185 2.09011 2.10940 2.08665 2.08953 2.08938 2.08617 2.08617 2.90752 2.91983 2.09046 2.09671 2.08900 2.08634 2.08917 2.08218 2.09170 2.07438 2.08916 2.66900 2.67934 2.68545 2.06884 2.66324 2.06947 2.66852 2.87292 2.68960 2.87212 2.07357 2.08527 2.09100 2.09092 2.09052 2.08517 2.09115 2.01053 2.05616 1.98768 1.99387 1.99069 2.08083 2.04355 2.15266 1.90026 1.99446 1.85096 1.95837 1.87735 1.87569 1.95772 1.88547 1.90941 1.89949 1.93118 1.87828 1.93441 1.95380 1.89204 1.90803 1.91326 1.86055 1.92108 1.91968 1.92334 1.92597 1.91295 1.86000 1.93395 1.91001 1.89598 1.93273 1.91024 1.87975 1.92927 1.89806 1.97689 1.88525 1.90564 1.86556 1.95563 1.92306 1.93793 1.88167 1.88282 1.88006 1.84799 1.90893 1.90488 1.93245 1.97363 1.89485 1.95222 1.96645 1.83262 1.94504 1.86445 1.89576 2.13981 1.95398 2.18937 1.85982 1.91513 1.93409 1.91502 1.92603 1.91314 1.92010 1.92306 1.93605 1.88747 1.89264 1.90356 1.92660 1.91057 1.91612 1.90010 1.90137 1.90890 2.16836 2.00983 2.10499 2.08852 2.11458 2.08007 2.09859 2.07017 2.11442 2.08242 2.08861 2.11215 2.07530 2.10799 2.09989 2.11654 2.08367 2.08298 1.94470 1.94350 1.94127 1.88097 1.88090 1.86915 1.94064 1.94750 1.94052 1.88227 1.86845 1.88111 -2.96398 1.23633 -0.83436 0.08160 -3.06557 3.09288 -1.11810 0.99705 0.01317 -3.13197 1.00141 -1.20337 3.01697 -2.95176 1.12664 -0.93620 -1.01735 1.11795 -3.11789 2.93432 -1.21357 0.83378 2.52865 0.46175 -1.60962 -1.42594 2.79036 0.71899 -1.11512 1.09216 -3.13078 1.91158 -2.16433 -0.10408 3.13383 -0.01353 0.11472 -3.03264 1.07659 -3.11536 -1.01975 -2.18505 -0.09381 2.00179 -0.96364 1.12983 -3.11346 1.26177 -2.92794 -0.88805 -2.96211 -0.86863 1.17126 1.12015 -3.06805 -0.98655 -1.05405 1.04094 3.12244 -3.11434 -1.01935 1.06215 0.95472 3.08043 -1.15713 -1.13057 0.99514 3.04077 3.09224 -1.06524 0.98039 0.96386 3.10007 -1.13518 -1.19788 0.93833 2.98626 3.05173 -1.09525 0.95268 -0.93829 -3.06121 1.15224 -3.06025 1.10001 -0.96972 1.17978 -0.94315 -3.01288 -3.07052 -1.00320 1.12769 -0.99584 1.07148 -3.08082 1.02680 3.09413 -1.05817 -1.14249 3.06842 0.95854 2.92183 0.84955 -1.26033 0.85366 -1.21862 2.95468 0.92848 3.00792 -1.16558 3.13959 -1.06415 1.04554 -1.09427 0.98517 3.09486 3.14012 -0.00764 0.00225 3.13768 -3.13842 0.00499 -0.00023 -3.14001 -0.00300 3.13580 -3.13855 0.00025 -0.00100 3.14050 3.13873 -0.00295 0.00179 -3.14156 -3.13697 0.00287 3.13497 1.03427 -1.04912 -0.00947 -2.11016 2.08963 0.00021 -3.13962 -3.14129 0.00206 2.14382 0.04151 -2.05924 -0.99786 -3.10017 1.08226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.015981 0.002162 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.662996e-08 Optimization completed on the basis of negligible forces. -- 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 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 13 15 16 19 15 6 8 11 14 15 18 7 12 27 9 28 29 10 30 31 10 32 33 34 35 13 36 37 38 39 40 41 42 16 17 43 44 45 46 47 48 49 50 51 20 21 22 52 23 53 24 25 24 26 54 55 56 57 58 59 60 1.4873 1.4102 1.4736 1.4066 1.2666 1.4954 1.4849 1.479 1.492 1.3778 1.4753 1.5505 1.558 1.1088 1.546 1.1074 1.1072 1.5434 1.1207 1.1055 1.5454 1.1066 1.1086 1.1073 1.1073 1.5356 1.106 1.1163 1.1042 1.1057 1.1056 1.104 1.104 1.5386 1.5451 1.1062 1.1095 1.1055 1.104 1.1055 1.1018 1.1069 1.0977 1.1055 1.4124 1.4178 1.4211 1.0948 1.4093 1.0951 1.4121 1.5203 1.4233 1.5199 1.0973 1.1035 1.1065 1.1064 1.1062 1.1034 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 A107 A108 A109 A110 A111 A112 A113 13 16 6 6 8 14 14 15 4 4 4 7 7 12 6 6 6 9 9 28 4 4 4 10 10 30 7 7 7 10 10 32 8 8 8 9 9 34 4 4 4 13 13 36 6 6 6 38 38 39 1 1 1 11 11 41 5 5 5 16 16 17 1 1 3 2 2 2 14 14 44 14 14 14 46 46 47 5 5 5 49 49 50 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 22 22 22 55 55 56 23 23 23 58 58 59 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 19 8 11 11 15 18 18 7 12 27 12 27 27 9 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 11 41 42 41 42 42 16 17 43 17 43 43 3 5 5 14 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 20 21 21 22 52 52 23 53 53 24 25 25 24 26 26 23 54 54 55 56 57 56 57 57 58 59 60 59 60 60 115.1941 117.8101 113.8848 114.2392 114.0578 119.2223 117.0861 123.3377 108.8766 114.2743 106.0515 112.2063 107.5644 107.4696 112.1691 108.0299 109.4012 108.8327 110.6484 107.6172 110.834 111.9444 108.4064 109.322 109.6213 106.6017 110.0691 109.9896 110.1995 110.3501 109.6043 106.57 110.8073 109.4359 108.632 110.7372 109.4486 107.7017 110.5415 108.7497 113.268 108.015 109.1851 106.889 112.0498 110.1825 111.0356 107.8117 107.8779 107.7195 105.8812 109.3745 109.1398 110.7211 113.082 108.5673 111.8543 112.6704 105.0017 111.4402 106.8268 108.6179 122.6016 111.9556 125.442 106.5616 109.7306 110.8142 109.7217 110.3524 109.6143 110.013 110.1835 110.928 108.144 108.4397 109.0664 110.3849 109.4668 109.7849 108.8678 108.9414 109.3733 124.2356 115.1572 120.6069 119.6643 121.1528 119.182 120.2398 118.6158 121.1443 119.3132 119.6693 121.0173 118.9064 120.7759 120.3176 121.2692 119.383 119.3477 111.4238 111.3501 111.2331 107.7649 107.771 107.0945 111.1968 111.5836 111.1771 107.856 107.0536 107.7711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D144 D145 D146 D147 D148 D149 D150 D151 15 15 15 13 13 19 19 19 16 16 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 15 15 15 18 18 18 14 14 18 18 14 14 14 15 15 15 4 4 4 12 12 12 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 5 5 5 17 17 17 43 43 43 5 5 5 16 16 16 43 43 43 2 2 21 21 2 2 20 20 19 19 52 52 19 19 53 53 20 20 25 25 20 20 20 24 24 24 21 21 26 26 21 21 21 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 13 13 13 15 15 16 16 16 19 19 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 11 41 42 3 5 14 44 45 20 21 7 12 27 7 12 27 10 30 31 10 30 31 13 36 37 13 36 37 16 17 43 16 17 43 1 3 1 3 49 50 51 49 50 51 9 28 29 9 28 29 9 28 29 38 39 40 38 39 40 38 39 40 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 1 41 42 1 41 42 1 41 42 2 44 45 2 44 45 2 44 45 46 47 48 46 47 48 46 47 48 22 52 22 52 23 53 23 53 24 25 24 25 24 26 24 26 23 54 23 54 55 56 57 55 56 57 22 54 22 54 58 59 60 58 59 -169.8345 70.8256 -47.8159 4.6683 -175.652 177.2216 -64.049 57.1401 0.7487 -179.4434 57.3775 -68.9473 172.8607 -169.1252 64.55 -53.642 -58.2906 64.0532 -178.6422 168.1264 -69.5297 47.7749 144.8953 26.473 -92.2077 -81.6886 159.8891 41.2085 -63.8908 62.5747 -179.3824 109.5086 -124.0259 -5.983 179.5515 -0.7797 6.5877 -173.7434 61.6871 -178.4943 -58.4243 -125.2095 -5.3908 114.6791 -55.2139 64.7333 -178.3895 72.293 -167.7597 -50.8825 -169.7167 -49.7694 67.1078 64.1777 -175.789 -56.5283 -60.3942 59.6391 178.8998 -178.4408 -58.4075 60.8532 54.7014 176.4955 -66.2984 -64.777 57.0171 174.2231 177.1723 -61.0336 56.1724 55.2256 177.6215 -65.0404 -68.6331 53.7628 171.1009 174.8517 -62.7524 54.5857 -53.7594 -175.3942 66.019 -175.3389 63.0263 -55.5606 67.5966 -54.0382 -172.625 -175.9202 -57.4707 64.6212 -57.0509 61.3986 -176.5095 58.8371 177.2867 -60.6215 -65.4488 175.8161 54.9303 167.4195 48.6843 -72.2015 48.9234 -69.8118 169.3024 53.1949 172.3379 -66.7852 179.8818 -60.9752 59.9018 -62.7006 56.4424 177.3193 179.923 -0.441 0.125 179.761 -179.8218 0.2869 -0.0063 -179.8977 -0.1656 179.6893 -179.8088 0.0461 -0.0692 179.9009 179.8193 -0.2105 0.0909 -180.0128 -179.762 0.1343 179.961 59.6107 -59.7607 -0.1866 -120.5369 120.0916 0.0267 -179.8696 -179.9436 0.1601 123.3887 2.9184 -117.4303 -56.6416 -177.1119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:25,26,12,17,18,9,10,7,8,11,13,24,20,21,16,22,23,6,14,19,15,5,4,3,1,2/E:(1,2)(13,14)(16,17)/CRV:12.3,13.3,14.3,16.3,17.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s6;s1s11;s5;s1s3s5;s2s14;s14;s5;s2;s19;s19;s20;s21;s22s23;s22;s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2514118 0.0864062 0.0739067 -10.02860 -9.94593 -9.94107 -9.93726 -9.93450 -9.91801 -9.91317 -9.91065 -9.90583 -9.89804 -9.89797 -9.88077 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0.00765 0.00627 0.00097 0.00848 -0.02494 0.03198 -0.01378 0.08998 -0.00663 -0.05004 -0.09959 0.00839 0.00272 -0.00230 -0.01295 0.00464 -0.00574 0.00321 -0.01184 0.00395 0.01111 -0.00936 -0.02673 -0.01778 -0.01026 -0.04722 0.01594 -0.00265 0.01462 0.01340 0.00891 0.04490 0.00473 0.00198 0.05206 -0.00752 -0.00067 0.10696 0.00048 -0.03424 -0.00004 0.15940 0.11223 -0.01620 -0.02203 -0.04642 0.03615 -0.04891 -0.04641 -0.31758 0.01238 -0.34026 0.07467 -0.25432 0.16258 0.20742 -0.13757 -0.58919 0.29211 -0.26477 -0.06250 -0.13590 -0.22172 0.23043 -0.19482 -0.06819 0.19996 -0.00802 -0.17703 -0.00042 -0.24899 0.36627 0.07356 1.18941 -0.87859 -0.19622 0.59786 -0.95550 -0.10432 0.18063 0.22121 -0.45367 -0.18317 0.51749 -0.10442 0.23592 -0.13553 -0.28427 0.34441 0.35604 0.07652 0.06340 0.02283 0.21393 -0.31440 0.22426 -0.01709 -0.21036 -0.17728 0.05505 -0.03524 -0.15772 -0.00209 -0.10972 -0.04703 -0.04196 -0.06960 0.00344 -0.01696 0.02041 -0.02994 -0.07636 -0.14472 -0.18168 0.03224 0.05531 -0.04282 -0.15672 0.06966 0.04895 0.14058 0.09445 0.14409 0.04032 -0.20303 0.13964 0.06408 0.04150 0.07722 0.02046 0.10483 0.04061 -0.03208 0.12797 -0.16501 -0.15174 -0.18166 -0.00259 -0.23578 0.49513 0.20148 0.03144 -0.00408 -0.02336 0.04300 0.07454 -0.06868 0.43227 0.02894 0.06221 -0.20924 -0.16454 0.65055 0.03666 -0.14101 0.14989 -0.00300 -0.09481 -0.02871 -0.23365 0.04246 0.18162 0.01736 -0.06962 -0.09885 0.24363 -0.01273 -0.16731 -0.25374 0.15567 -0.45798 0.03663 -0.30757 0.07419 0.17740 -0.18929 -0.01103 0.04687 0.05024 -0.04848 0.16466 0.07644 0.25722 -0.54347 -0.77875 0.98843 0.00678 -0.10454 -0.05090 -0.09256 -0.01530 -0.44634 0.09221 -0.32050 -0.38191 0.01192 0.05595 0.42077 0.60369 0.57578 0.49902 0.02137 -0.51221 0.15569 0.50707 -0.09086 -0.29482 0.42098 -0.32769 0.39039 0.46810 -0.91480 -0.49015 1.00287 -0.00312 -0.23297 -0.76953 0.26032 -0.32706 -0.07348 0.18432 -0.37247 -0.12438 -0.03503 -0.02018 0.25591 0.25076 -0.23712 0.08983 0.51971 0.37671 0.01884 -0.32943 -0.10934 -0.01663 0.11283 0.09404 0.03294 0.01119 0.01430 0.00238 -0.00972 0.01905 -0.05139 -0.06292 -0.00349 -0.00118 -0.01034 0.00703 -0.06775 -0.00440 0.00429 -0.00047 -0.00296 0.01132 -0.07505 -0.02371 0.03348 0.05357 -0.02928 -0.00017 -0.00053 -0.00196 -0.00434 0.01900 0.00290 -0.00031 0.00106 -0.00469 -0.00356 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -1.1452 0.9445 1.2060 1.9126 -147.0736 -144.7042 -156.5935 3.3690 -6.4689 1.0841 2.3835 4.7529 -7.1364 3.3690 -6.4689 1.0841 -17.9595 12.5167 8.9788 52.1024 8.1539 -42.6687 21.6782 -5.8830 10.5692 6.3114 -14537.0530 -4075.6534 -1624.2976 54.4100 -108.5525 -35.0152 45.0227 79.2196 26.6700 -3010.3748 -2671.1118 -958.5065 -20.7144 16.7397 -21.0059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:25,26,12,17,18,9,10,7,8,11,13,24,20,21,16,22,23,6,14,19,15,5,4,3,1,2/E:(1,2)(13,14)(16,17)/CRV:12.3,13.3,14.3,16.3,17.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s6;s1s11;s5;s1s3s5;s2s14;s14;s5;s2;s19;s19;s20;s21;s22s23;s22;s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2697769 0.0674839 0.0618333 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= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 18830 LenP2D= 55089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.63D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 303 303 303 303 303 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1153.65583336050 -1153.73359598552 -0.077762625026 -1154.09142362906 -0.357827643541 -1152.68328274833 1.408140880735 -1154.10477408489 -1.421491336559 -1154.25603408852 -0.151260003635 -1154.25789991558 -0.001865827058 -1154.25829704080 -0.000397125223 -1154.25836811746 -0.000071076659 -1154.25837505978 -0.000006942323 -1154.25836406061 0.000010999171 -1154.25837913632 -0.000015075708 -1154.25837548404 0.000003652279 -1154.25837963590 -0.000004151857 -1154.25837978487 -0.000000148969 -1154.25837978654 -0.000000001671 -1154.25837978689 -0.000000000352 -1154.25837978696 -0.000000000072 -1154.25837979 18 1.150110784946e+03 -7.461271862039e+03 2.771294320030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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. -4.50543360e-01 3.71611373e-01 4.74491828e-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 59 60 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 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 1 1 1 1 0.005069632 0.014510686 0.037035064 -0.011111610 0.005093733 0.030656693 0.008378250 -0.011163179 -0.049742121 0.006029224 -0.001206820 -0.002936019 -0.032755574 -0.015533798 0.007662097 -0.007057692 -0.011356052 0.000073691 0.001280139 -0.003610764 -0.001585505 -0.004910910 -0.004133743 -0.011835504 -0.002372585 -0.001035525 -0.000288207 -0.001865623 0.000267574 -0.003602236 0.010548031 -0.003535242 0.006267461 -0.001145250 0.003241964 0.004205023 -0.012506476 -0.011872730 -0.017527134 -0.001519971 -0.004268898 -0.012123854 0.022517329 0.022474536 0.035102533 0.007893514 0.016886765 -0.014707128 0.007494910 0.010432047 -0.008413799 0.002128098 -0.000020639 0.003010363 0.004562033 -0.006234920 -0.007976456 0.006059597 0.000041664 -0.008786425 -0.003570316 0.006049806 0.011615245 0.005157253 -0.004504677 -0.004192410 -0.004442853 -0.003679646 0.005329366 0.001447035 -0.004836200 -0.002929846 0.006663765 -0.001661849 -0.005431028 -0.005928450 -0.004987428 0.003901004 0.007096721 -0.002330988 0.002053826 0.005006788 -0.002626855 -0.003453603 -0.002308808 -0.003354604 0.006261464 -0.008157235 0.009948748 0.007240975 0.007702152 0.003079432 -0.000332386 -0.004773079 -0.003925264 -0.003518789 -0.005661977 0.004126541 0.004021120 -0.003094476 0.006037097 -0.003940949 0.004937496 -0.003080131 -0.003166623 -0.000394748 -0.005922785 0.003443808 -0.002942706 0.012229446 0.003170310 -0.004856822 0.004885781 -0.001974210 -0.003016865 -0.004599255 0.002855180 0.003998565 0.003969612 0.004346972 -0.000562701 -0.004616095 -0.004422744 -0.002657334 0.000528389 -0.008133842 -0.000143441 0.000520703 0.005774788 0.006900634 0.006248520 -0.004686831 -0.004925094 -0.003501329 -0.003102801 -0.003126780 0.003684247 0.003044333 0.006329582 0.004624462 -0.001914937 -0.003245144 -0.005814971 -0.001815213 -0.000437056 0.008787736 0.005447612 -0.004083721 -0.002947178 -0.003354545 0.004959656 -0.001476938 0.007071543 0.000895207 0.004967195 -0.002517226 -0.003017133 0.002321959 0.004230447 0.000845021 -0.005816030 -0.001760454 0.000985699 -0.005785731 -0.001345094 0.003214835 0.004602981 -0.004261593 -0.002529602 -0.000415933 -0.008282822 0.000355016 -0.006216171 -0.001743224 -0.003227801 0.001117856 0.005536185 0.003893651 -0.004607109 0.006448457 0.049742121 0.008837884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.28447668818 -1154.28447662390 0.000000064278 -1154.28456350970 -0.000086885796 -1154.28457535709 -0.000011847395 -1154.28457288119 0.000002475905 -1154.28457572063 -0.000002839447 -1154.28457583288 -0.000000112248 -1154.28457583332 -0.000000000438 -1154.28457583363 -0.000000000313 -1154.28457583365 -0.000000000017 -1154.28457583 10 1.148417479354e+03 -7.284134674519e+03 2.683821876355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786516 -18.782297 -18.730077 -14.028793 -13.980537 -10.029482 -9.953317 -9.947822 -9.945275 -9.938510 -9.922241 -9.919466 -9.916229 -9.911262 -9.908595 -9.907660 -9.890780 -9.888319 -9.886606 -9.885968 -9.885707 -9.885610 -9.885338 -9.885157 -9.884396 -9.878417 -0.991921 -0.958163 -0.909566 -0.855532 -0.834194 -0.770015 -0.723705 -0.716104 -0.700858 -0.689061 -0.675993 -0.667994 -0.636530 -0.626560 -0.617667 -0.613958 -0.605552 -0.585328 -0.562163 -0.545211 -0.527478 -0.520414 -0.511083 -0.491779 -0.467400 -0.460419 -0.456510 -0.442738 -0.432552 -0.428994 -0.426456 -0.421473 -0.409486 -0.403215 -0.398759 -0.395300 -0.379856 -0.372726 -0.371588 -0.367560 -0.366111 -0.365709 -0.360095 -0.357237 -0.353600 -0.352606 -0.347659 -0.347189 -0.343218 -0.339746 -0.335635 -0.334136 -0.325694 -0.323652 -0.315972 -0.312851 -0.307143 -0.302970 -0.300446 -0.295223 -0.292252 -0.289191 -0.272656 -0.272221 -0.264742 -0.261925 -0.257036 -0.235509 -0.212768 -0.204417 -0.199333 -0.181849 -0.155674 -0.024605 -0.015568 0.003153 0.050416 0.057412 0.079599 0.085947 0.090340 0.091826 0.099101 0.100560 0.101979 0.105257 0.105601 0.106124 0.112303 0.113946 0.120316 0.122610 0.125685 0.126066 0.133158 0.140828 0.143545 0.145133 0.148243 0.151449 0.154206 0.156399 0.159723 0.161826 0.164606 0.169852 0.174216 0.175634 0.179408 0.182132 0.182357 0.185362 0.188490 0.189351 0.190792 0.192919 0.194927 0.198908 0.202994 0.206429 0.208287 0.210352 0.214264 0.218948 0.223443 0.227058 0.232196 0.235002 0.239881 0.245474 0.249930 0.253812 0.256726 0.259194 0.264799 0.266472 0.272314 0.275495 0.279847 0.289939 0.292614 0.296395 0.297510 0.299077 0.306243 0.309967 0.311741 0.312809 0.320260 0.327685 0.331371 0.335336 0.343334 0.351078 0.353554 0.360225 0.367465 0.375148 0.380242 0.383335 0.386081 0.391989 0.395541 0.400124 0.405394 0.405789 0.416365 0.422294 0.425637 0.427060 0.433777 0.438194 0.442535 0.447434 0.450534 0.453607 0.458094 0.467425 0.474439 0.476458 0.483657 0.491769 0.497361 0.501435 0.507457 0.511841 0.517312 0.529865 0.541584 0.551404 0.561671 0.564828 0.587126 0.593539 0.606445 0.640087 0.649410 0.661732 0.666386 0.685123 0.697143 0.720142 0.724170 0.748953 0.768923 0.789826 0.794055 0.798761 0.823544 0.845067 0.856219 0.862232 0.875649 0.880950 0.886558 0.896155 0.901270 0.903103 0.907300 0.925939 0.937966 0.940011 0.945018 0.967773 0.971933 0.981206 0.987661 0.997923 0.999838 1.002863 1.017992 1.029103 1.029503 1.046688 1.064284 1.066123 1.073271 1.081297 1.081995 1.092345 1.099941 1.103460 1.112871 1.116927 1.121179 1.128255 1.132738 1.137744 1.148150 1.153637 1.167620 1.175319 1.177770 1.198634 1.200871 1.206395 1.217422 1.231325 1.255241 1.262123 1.268030 1.281382 1.300768 1.303244 1.313567 1.346701 1.380916 1.417057 1.437798 1.473952 1.479553 1.508863 1.570338 1.701066 1.762337 1.827450 22.312680 22.385402 22.476920 22.521414 22.539547 22.555931 22.563646 22.564597 22.572589 22.607437 22.614943 22.639436 22.641994 22.647403 22.653575 22.657405 22.681568 22.682438 22.699783 22.715833 22.807715 31.528189 31.560353 41.530571 41.572792 41.585046 29.116146 29.116047 29.117583 22.046492 22.049205 15.959051 15.956518 15.958948 15.957628 15.958363 15.960279 15.957382 15.957517 15.958434 15.956224 15.956580 15.953611 15.953632 15.958451 15.955972 15.956073 15.956256 15.957759 15.954199 15.957441 15.956730 2.397798 2.518612 2.725856 2.019347 1.688712 1.519087 1.465719 1.489653 1.498466 1.413142 1.628953 1.621505 1.590819 1.486351 1.451579 1.482815 1.537307 1.532508 1.496240 1.395670 1.469907 1.607391 1.487747 1.547585 1.312326 1.490998 1.378879 1.160525 1.274096 1.219303 1.269972 1.256923 1.304174 1.195629 1.215581 1.371171 1.184719 1.289202 1.175428 1.110084 1.231790 1.259250 0.939396 1.152049 1.260457 1.450677 1.334488 1.330560 1.089897 1.412423 1.269821 1.282028 1.261334 1.351888 1.213257 1.195844 1.319111 1.445907 1.317055 1.497859 1.242330 1.890934 1.735542 1.415128 1.366268 1.406622 1.501204 2.244328 2.420208 1.190821 1.950102 1.672928 1.732935 1.408497 1.561732 2.356877 2.135961 1.972311 1.365553 1.193822 1.206378 1.253988 1.137024 1.100669 1.272190 1.560414 1.179115 1.116306 1.200399 1.226058 1.323371 1.194006 1.233394 1.292856 1.377757 1.459777 1.483450 1.019107 1.140279 1.215091 1.570794 1.233100 1.123208 1.046373 1.069252 1.117449 1.273123 1.417138 1.319198 1.075176 1.343145 0.926027 1.098577 1.392927 1.304899 1.365301 1.439683 1.220479 1.670898 1.712589 1.350093 1.219212 1.396595 1.545019 1.375236 1.309696 1.492841 1.560516 1.501025 1.315230 1.248684 1.528071 1.339809 1.362873 1.402627 1.401453 1.268602 1.374652 2.156386 1.390967 1.519166 1.327858 1.440389 1.572997 1.366718 1.464438 1.402883 1.883724 1.590492 1.627857 1.538002 1.672105 1.460583 1.712532 1.732569 1.882782 2.068050 2.056843 2.092820 2.186398 1.813706 1.912241 1.444546 2.069150 1.990685 1.853370 2.500778 1.961226 2.196555 2.178049 2.186479 2.073718 2.036553 2.179780 2.328665 2.404152 2.190306 2.129290 2.111970 2.519181 1.572695 2.118629 2.257545 2.432102 1.895128 2.541469 1.687767 1.854974 2.109982 1.875465 1.871090 1.783238 2.088412 2.157469 2.920787 2.742177 3.060036 2.155197 2.231432 2.259911 2.037180 2.238161 2.081514 2.164409 2.469476 2.531021 2.477087 2.408735 2.547381 2.668607 2.759721 2.793659 2.673802 2.914147 2.964113 3.063987 3.036643 3.038456 2.867454 2.917574 2.748356 2.916334 2.807750 2.904525 2.885560 2.914194 2.871186 2.978925 2.908600 3.039767 3.045527 2.832918 2.897174 2.867301 2.584685 2.749803 2.769366 2.588581 2.627527 2.673555 2.723189 2.630671 2.651618 2.687189 2.686537 2.752750 2.682016 2.627772 2.695993 2.857008 2.657112 2.848555 2.765015 2.711462 2.705875 2.709802 2.734200 2.717810 2.763749 2.810014 2.705921 2.923802 2.797399 2.683353 2.739709 2.778165 2.950726 3.128683 3.196844 3.024102 2.976517 3.865353 3.984635 5.073189 5.361627 5.403140 57.409559 57.394541 57.412131 57.411095 57.408066 57.404144 57.398900 57.413701 57.412414 57.398470 57.399612 57.391379 57.387130 57.390192 57.388898 57.381566 57.370270 57.389580 57.397071 57.394818 57.384448 80.071718 80.071944 105.848696 105.842134 105.840619 1.148417479354D+03 PT19570.500S 2017-05-23T04:28:45.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13221 0.85948 0.93783 0.86920 1.05134 1.21775 1.21132 0.21933 0.38769 0.39634 1.13218 0.85951 0.93353 0.88993 1.31680 1.00503 1.16155 0.46105 0.16643 0.33732 1.13242 0.85928 0.96483 0.85101 1.24148 1.13020 1.04811 0.42686 0.40433 0.23320 1.15932 0.83091 0.82443 0.76512 0.98383 1.02401 1.03172 0.13914 0.14227 0.17481 1.15909 0.83118 0.81028 0.70193 0.99835 1.13968 0.96652 0.14985 0.33116 0.06724 1.17435 0.81411 0.73253 0.55782 0.88176 0.85999 0.85427 0.10489 0.04464 0.04794 1.17426 0.81417 0.72413 0.62511 0.89207 0.88882 0.89639 0.11187 0.15989 0.13417 1.17426 0.81418 0.73159 0.61720 0.89251 0.87707 0.89007 0.12417 0.13203 0.13026 1.17424 0.81426 0.72419 0.60278 0.89190 0.89461 0.89548 0.15259 0.13042 0.14783 1.17424 0.81421 0.72462 0.60757 0.89427 0.89595 0.89159 0.11712 0.13271 0.15516 1.17425 0.81413 0.73325 0.61982 0.85789 0.92034 0.88976 0.06561 0.16702 0.14272 1.17420 0.81433 0.72493 0.68213 0.91319 0.92049 0.89777 0.21027 0.21112 0.20775 1.17433 0.81409 0.74942 0.59173 0.82295 0.90869 0.88753 0.06681 0.16229 0.10560 1.17431 0.81403 0.73405 0.55851 0.79993 0.88996 0.92447 0.06125 0.07362 0.08341 1.17441 0.81434 0.79542 0.11291 0.82350 0.82243 0.86078 0.07445 0.11575 0.07880 1.17432 0.81409 0.74396 0.62630 0.95017 0.84572 0.83173 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78652 -18.78230 -18.73008 -14.02879 -13.98054 -10.02948 -9.95332 -9.94782 -9.94527 -9.93851 -9.92224 -9.91947 -9.91623 -9.91126 -9.90860 -9.90766 -9.89078 -9.88832 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13235 0.85936 0.94453 0.89900 1.01991 1.23021 1.17608 0.23719 0.42160 0.39906 1.13231 0.85937 0.94128 0.91260 1.24205 1.04470 1.14689 0.41286 0.24152 0.35394 1.13250 0.85922 0.96749 0.86694 1.25565 1.11511 1.01862 0.44660 0.42445 0.23567 1.15935 0.83096 0.82192 0.76428 0.97085 1.03782 1.01348 0.15188 0.17936 0.17295 1.15914 0.83114 0.81338 0.71109 0.97736 1.16465 0.94575 0.13096 0.38008 0.04224 1.17442 0.81412 0.73231 0.57517 0.86885 0.84986 0.84901 0.09803 0.05063 0.05982 1.17430 0.81419 0.72352 0.63759 0.89126 0.88116 0.88464 0.11696 0.15614 0.12007 1.17434 0.81421 0.73093 0.63316 0.89493 0.86889 0.86379 0.13544 0.13579 0.11446 1.17429 0.81428 0.72300 0.62093 0.88303 0.88902 0.88375 0.15191 0.13692 0.13766 1.17429 0.81423 0.72424 0.62196 0.88793 0.88808 0.88202 0.11623 0.13173 0.14875 1.17431 0.81418 0.73283 0.63157 0.83392 0.92125 0.88440 0.05530 0.18355 0.14011 1.17424 0.81435 0.72372 0.69168 0.90464 0.91020 0.89311 0.20557 0.20596 0.21231 1.17446 0.81407 0.75068 0.61116 0.77908 0.92354 0.86856 0.05173 0.18138 0.10579 1.17438 0.81403 0.73202 0.58036 0.78321 0.87808 0.92249 0.05961 0.05598 0.08549 1.17450 0.81434 0.79745 0.13929 0.81671 0.79857 0.85853 0.06547 0.13567 0.06500 1.17440 0.81410 0.74454 0.63953 0.94152 0.82756 0.82147 0.16002 0.07791 0.09750 1.17422 0.81432 0.72263 0.70849 0.92661 0.87668 0.91338 0.20883 0.17029 0.19990 1.17425 0.81437 0.73383 0.71312 0.98436 0.95309 0.75272 0.23623 0.21209 0.08273 1.17446 0.81398 0.77822 0.27511 0.79425 0.78197 0.95512 0.13928 -0.01355 -0.11329 1.17428 0.81405 0.74009 0.57704 0.84214 0.90146 0.90683 0.23341 0.12860 0.19510 1.17432 0.81404 0.74454 0.57676 0.83310 0.88653 0.91900 0.24064 0.18028 0.24503 1.17443 0.81397 0.75748 0.39025 0.78671 0.87815 0.90179 0.10126 -0.15181 -0.13865 1.17444 0.81404 0.76009 0.36878 0.78889 0.87375 0.90514 0.10579 -0.10400 -0.18489 1.17435 0.81401 0.74448 0.58037 0.82811 0.89612 0.90321 0.26401 0.25457 0.13223 1.17420 0.81430 0.72322 0.73484 0.92069 0.92667 0.88226 0.22814 0.24426 0.16908 1.17420 0.81431 0.72346 0.73345 0.92404 0.91028 0.89525 0.23101 0.21023 0.19662 0.52014 0.26604 0.51294 0.27819 0.51416 0.29776 0.51281 0.30644 0.51845 0.27528 0.51534 0.27254 0.51469 0.28958 0.51394 0.29461 0.51222 0.28232 0.51485 0.26765 0.51204 0.29301 0.51258 0.26767 0.50982 0.27214 0.51250 0.26011 0.51276 0.25465 0.51329 0.25955 0.51582 0.25959 0.51368 0.28452 0.50856 0.22694 0.50959 0.26679 0.50989 0.28217 0.50545 0.22882 0.51240 0.26714 0.50757 0.21907 0.50961 0.23902 0.51627 0.23069 0.51332 0.23722 0.51660 0.25033 0.51156 0.26561 0.50831 0.26458 0.50801 0.26116 0.50828 0.26380 0.51169 0.26486 0.50796 0.26323 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 59 60 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 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 H H H H -0.319294 -0.287525 -0.322235 -0.102837 -0.155794 -0.072219 -0.399834 -0.365922 -0.414802 -0.389454 -0.371429 -0.735780 -0.260456 -0.085628 0.334474 -0.298547 -0.715353 -0.656790 0.414447 -0.513007 -0.614220 0.486408 0.497982 -0.591460 -0.817661 -0.812856 0.213817 0.208863 0.188081 0.180744 0.206275 0.212121 0.195731 0.191448 0.205454 0.217498 0.194950 0.219751 0.218030 0.227388 0.232590 0.227165 0.224590 0.201803 0.264494 0.223620 0.207933 0.265730 0.220466 0.273359 0.251363 0.253042 0.249464 0.233065 0.222835 0.227116 0.230823 0.227923 0.223447 0.228812 0.00000 -2.04171064e-01 2.21623742e-01 5.55808866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5190 0.5633 1.4127 1.6070 -144.1868 -149.1158 -153.8935 0.2164 -3.8539 1.7973 4.8786 -0.0505 -4.8281 0.2164 -3.8539 1.7973 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-0.000002034 0.000000508 -0.000007144 -0.000000702 0.000000844 -0.000003454 -0.000003703 0.000001492 -0.000010840 -0.000004473 0.000000329 -0.000011907 -0.000004612 -0.000001911 -0.000009718 -0.000003283 0.000007125 -0.000004964 0.000001249 0.000000551 -0.000002615 0.000002992 0.000008278 -0.000005477 0.000001485 -0.000002762 -0.000006123 0.000002660 0.000012954 -0.000003349 0.000002762 0.000003612 0.000003326 0.000001174 -0.000000952 0.000001476 -0.000003072 -0.000001796 -0.000001051 -0.000001129 -0.000002866 0.000001153 0.000001246 0.000009588 0.000004283 0.000003983 0.000010050 0.000003271 0.000001261 0.000010907 0.000000880 328.2362999999998 AuxInfo=1/0/N:25,26,12,17,18,9,10,7,8,11,13,24,20,21,16,22,23,6,14,19,15,5,4,3,1,2/E:(1,2)(13,14)(16,17)/CRV:12.3,13.3,14.3,16.3,17.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s6;s1s11;s5;s1s3s5;s2s14;s14;s5;s2;s19;s19;s20;s21;s22s23;s22;s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000058053 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C21H34N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:25,26,12,17,18,9,10,7,8,11,13,24,20,21,16,22,23,6,14,19,15,5,4,3,1,2/E:(1,2)(13,14)(16,17)/CRV:12.3,13.3,14.3,16.3,17.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s6;s1s11;s5;s1s3s5;s2s14;s14;s5;s2;s19;s19;s20;s21;s22s23;s22;s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25079.inp" -scrdir="/scratch/" chk=000058053-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 000058053 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 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 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000683 0.000140 0.071105 0.022363 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.250827e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2297.6107757417 328 760 328 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C21H34N2O3 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 0 0 328.2362999999998 AuxInfo=1/0/N:25,26,12,17,18,9,10,7,8,11,13,24,20,21,16,22,23,6,14,19,15,5,4,3,1,2/E:(1,2)(13,14)(16,17)/CRV:12.3,13.3,14.3,16.3,17.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s6;s1s11;s5;s1s3s5;s2s14;s14;s5;s2;s19;s19;s20;s21;s22s23;s22;s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;s20;s21;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2697769 0.0674839 0.0618333 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= 25200 NPrTT= 125898 LenC2= 18830 LenP2D= 55089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.63D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 303 303 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1153.71921733726 -1153.74068170271 -0.021464365454 -1154.08629528931 -0.345613586593 -1152.65238298502 1.433912304284 -1154.14590963870 -1.493526653677 -1154.28114398809 -0.135234349389 -1154.28363195591 -0.002487967824 -1154.28423753761 -0.000605581701 -1154.28432530852 -0.000087770908 -1154.28443406314 -0.000108754615 -1154.28444476748 -0.000010704341 -1154.28443863139 0.000006136085 -1154.28444835565 -0.000009724256 -1154.28444865940 -0.000000303750 -1154.28444866817 -0.000000008771 -1154.28444866840 -0.000000000225 -1154.28444866852 -0.000000000128 -1154.28444866849 0.000000000037 -1154.28444867 18 1.148418121799e+03 -7.284135546536e+03 2.683822200326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 939524096 MDV= 939302739 LenX= 939302739 LenY= 939194714 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523164 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 3.51D+02 8.36D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.51D+02 3.36D+00. 180 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 3.43D-01 4.53D-02. 180 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 6.38D-05 5.56D-04. 96 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 8.62D-09 8.54D-06. 9 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.00D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.08D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 830 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.707 14.558 245.746 -0.944 6.435 247.968 371.645 43.980 400.957 -6.711 3.816 458.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7891.500S 2017-05-23T05:03:33.000+02:00 -18.78651 -18.78229 -18.73007 -14.02878 -13.98050 -10.02947 -9.95332 -9.94783 -9.94528 -9.93850 -9.92221 -9.91946 -9.91623 -9.91125 -9.90860 -9.90767 -9.89079 -9.88833 -9.88659 -9.88597 -9.88571 -9.88561 -9.88532 -9.88517 -9.88438 -9.87842 -0.99191 -0.95816 -0.90956 -0.85553 -0.83417 -0.77002 -0.72370 -0.71610 -0.70086 -0.68907 -0.67599 -0.66799 -0.63653 -0.62656 -0.61767 -0.61396 -0.60556 -0.58532 -0.56216 -0.54521 -0.52747 -0.52042 -0.51109 -0.49177 -0.46740 -0.46042 -0.45651 -0.44272 -0.43255 -0.42899 -0.42644 -0.42147 -0.40949 -0.40321 -0.39875 -0.39530 -0.37985 -0.37273 -0.37159 -0.36756 -0.36611 -0.36571 -0.36010 -0.35724 -0.35360 -0.35261 -0.34766 -0.34719 -0.34322 -0.33975 -0.33564 -0.33414 -0.32569 -0.32365 -0.31598 -0.31286 -0.30715 -0.30297 -0.30044 -0.29522 -0.29225 -0.28919 -0.27266 -0.27222 -0.26474 -0.26192 -0.25704 -0.23550 -0.21276 -0.20442 -0.19933 -0.18185 -0.15566 -0.02461 -0.01558 0.00315 0.05043 0.05741 0.07961 0.08594 0.09034 0.09181 0.09910 0.10056 0.10198 0.10526 0.10560 0.10614 0.11230 0.11394 0.12031 0.12261 0.12569 0.12608 0.13315 0.14083 0.14356 0.14513 0.14824 0.15145 0.15420 0.15641 0.15972 0.16183 0.16460 0.16987 0.17422 0.17564 0.17940 0.18211 0.18236 0.18533 0.18848 0.18936 0.19079 0.19292 0.19493 0.19891 0.20300 0.20643 0.20830 0.21036 0.21427 0.21895 0.22345 0.22707 0.23220 0.23499 0.23989 0.24547 0.24993 0.25378 0.25673 0.25920 0.26479 0.26647 0.27230 0.27550 0.27987 0.28995 0.29262 0.29644 0.29749 0.29907 0.30624 0.30998 0.31175 0.31281 0.32027 0.32767 0.33137 0.33531 0.34338 0.35108 0.35355 0.36025 0.36748 0.37517 0.38026 0.38334 0.38611 0.39200 0.39555 0.40013 0.40538 0.40581 0.41631 0.42221 0.42564 0.42713 0.43374 0.43821 0.44259 0.44747 0.45054 0.45362 0.45811 0.46745 0.47446 0.47644 0.48365 0.49176 0.49736 0.50144 0.50747 0.51187 0.51738 0.52984 0.54159 0.55143 0.56171 0.56488 0.58715 0.59352 0.60643 0.64008 0.64941 0.66174 0.66643 0.68515 0.69717 0.72016 0.72421 0.74907 0.76891 0.78986 0.79406 0.79876 0.82352 0.84509 0.85621 0.86226 0.87564 0.88096 0.88656 0.89615 0.90127 0.90311 0.90730 0.92594 0.93797 0.94001 0.94503 0.96778 0.97193 0.98120 0.98765 0.99792 0.99984 1.00286 1.01800 1.02911 1.02952 1.04670 1.06428 1.06615 1.07327 1.08128 1.08199 1.09234 1.09993 1.10346 1.11288 1.11692 1.12119 1.12825 1.13274 1.13775 1.14817 1.15362 1.16762 1.17533 1.17778 1.19864 1.20087 1.20639 1.21742 1.23131 1.25527 1.26212 1.26804 1.28137 1.30081 1.30327 1.31356 1.34671 1.38092 1.41706 1.43781 1.47396 1.47955 1.50887 1.57034 1.70108 1.76238 1.82748 22.31267 22.38541 22.47693 22.52141 22.53955 22.55593 22.56365 22.56459 22.57260 22.60745 22.61494 22.63943 22.64200 22.64740 22.65358 22.65741 22.68158 22.68246 22.69977 22.71582 22.80770 31.52821 31.56039 41.53058 41.57280 41.58505 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 59 60 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 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 H H H H -0.319295 -0.287621 -0.322230 -0.102651 -0.155783 -0.071565 -0.400029 -0.366116 -0.414843 -0.389201 -0.371667 -0.736084 -0.260421 -0.085555 0.334478 -0.298607 -0.715416 -0.656743 0.414414 -0.512928 -0.614042 0.486366 0.497832 -0.591432 -0.817684 -0.812842 0.213715 0.208838 0.188079 0.180753 0.206294 0.212124 0.195700 0.191398 0.205362 0.217530 0.194994 0.219754 0.218061 0.227407 0.232575 0.227161 0.224581 0.201829 0.264504 0.223641 0.207944 0.265746 0.220461 0.273356 0.251342 0.252973 0.249444 0.233089 0.222839 0.227119 0.230831 0.227939 0.223458 0.228825 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 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 -0.319295 -0.287621 -0.322230 -0.102651 -0.155783 0.142150 -0.003111 0.020932 -0.007019 0.007560 0.040857 -0.070862 0.199314 0.139026 0.334478 0.167726 -0.018086 0.088416 0.414414 -0.259955 -0.364598 0.486366 0.497832 -0.358344 -0.136895 -0.132620 0.00000 2.08043655e-01 2.03581324e-01 -5.61474941e-01 2.67706952e+02 1.45576663e+01 2.45745580e+02 -9.44054434e-01 6.43463439e+00 2.47967980e+02 -19.2360 -2.0220 -0.0002 0.0004 0.0007 5.2183 6.6557 13.6544 21.9347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.7677 13.3745 21.8892 26.4845 42.9431 47.4329 54.8667 56.2600 61.9690 79.3591 97.1041 106.4165 114.2357 115.9587 138.4973 141.1140 165.2036 178.0422 185.2043 194.7421 209.8770 220.4306 223.2533 230.9767 241.7477 243.3288 246.0971 287.8999 300.8262 324.9565 337.4988 344.6186 367.4886 395.8409 435.9877 448.0468 464.3258 480.8518 498.3975 514.1687 521.9907 522.7534 533.2448 543.0586 575.6559 597.0506 625.3440 633.7023 695.7045 700.1029 726.4864 769.7890 792.2951 811.0793 831.2159 848.0024 852.9319 861.7855 875.1984 885.5645 885.7921 895.0061 922.0758 928.1102 942.5725 952.1082 973.7437 978.4439 984.5969 994.8912 997.6338 1017.0896 1032.1170 1045.4545 1045.6775 1046.7081 1049.3879 1081.0040 1083.6126 1086.9586 1097.0040 1110.8553 1114.3376 1122.6986 1139.7845 1151.3313 1154.6632 1157.7300 1159.1293 1173.8330 1179.5394 1186.5752 1199.9159 1232.1833 1245.9138 1262.0391 1279.3861 1284.3672 1286.1574 1288.7247 1303.1336 1308.2094 1312.9803 1335.4381 1337.0672 1344.9075 1347.0691 1356.3865 1364.4768 1369.7027 1376.9228 1382.1977 1388.0109 1390.6254 1394.8426 1396.7375 1403.4257 1431.9195 1445.8486 1452.6811 1452.8208 1459.9905 1462.5779 1464.9022 1469.0258 1469.6911 1470.6292 1472.6758 1476.1108 1480.3086 1484.6269 1485.7257 1487.5199 1487.8250 1488.9087 1489.3190 1495.4682 1604.3203 1621.1818 1631.8777 2848.6720 2896.1157 2968.8433 2973.8028 2974.7701 2974.8092 2975.6308 2978.3536 2979.7159 2985.4574 2990.9294 2992.5340 3019.3866 3021.3242 3028.3259 3031.9334 3033.4039 3043.7740 3052.0472 3052.7105 3053.7225 3054.0950 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