Gaussian 09 GINC-KIMIK2019 CBGUSER 000170050 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.25499999999977 0 1 AuxInfo=1/0/N:14,15,10,11,6,7,4,5,8,9,16,17,25,26,18,19,23,24,13,12,22,21,20,27,3,1,2/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:59OOO1CCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s9;s1s8;s10;s11;s12;s12;s16;s17;s2s18s19;s1;;s21;s21;s22s23;s22s24;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30765.inp" -scrdir="/scratch/" chk=000170050.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 000170050 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 16 16 16 12 12 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 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 22 22 22 23 23 24 24 25 26 13 21 20 27 27 6 8 28 29 7 9 30 31 10 32 33 11 34 35 13 36 37 12 38 39 14 40 41 15 42 43 16 17 44 45 46 47 48 49 50 51 18 52 19 53 20 54 20 55 23 24 25 26 27 25 56 26 57 58 59 1.421 1.3708 1.3974 1.3929 1.2387 1.5312 1.5278 1.0971 1.0971 1.532 1.5397 1.0976 1.0974 1.5293 1.0972 1.0972 1.529 1.0965 1.0967 1.5231 1.0971 1.0972 1.4913 1.0982 1.0981 1.5212 1.096 1.096 1.5205 1.0962 1.0962 1.3949 1.3948 1.0961 1.0979 1.0947 1.0946 1.0945 1.0947 1.0945 1.0947 1.3948 1.0868 1.3948 1.0868 1.3949 1.0865 1.3949 1.0864 1.395 1.3948 1.3949 1.3948 1.4544 1.3948 1.0865 1.3948 1.086 1.087 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 6 6 6 8 8 28 7 7 7 9 9 30 4 4 4 10 10 32 5 5 5 11 11 34 4 4 4 13 13 36 5 5 5 12 12 38 6 6 6 14 14 40 7 7 7 15 15 42 9 9 16 1 1 1 8 8 44 10 10 10 46 46 47 11 11 11 49 49 50 12 12 18 12 12 19 16 16 20 17 17 20 2 2 18 1 1 23 25 25 26 21 21 25 21 21 26 22 22 23 22 22 24 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 17 17 8 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 18 52 52 19 53 53 20 54 54 20 55 55 18 19 19 23 24 24 26 27 27 25 56 56 26 57 57 23 58 58 24 59 59 3 22 22 116.8179 114.1217 113.4352 108.9273 108.997 109.2813 109.2366 106.7462 112.815 109.2374 109.5106 109.2251 109.3407 106.515 113.4258 109.1452 108.8409 109.1823 109.2989 106.7301 111.2234 109.5567 109.4036 109.7576 109.6229 107.1877 111.5237 110.2102 110.1421 109.3757 109.5304 105.8997 114.4004 109.2029 109.1795 109.1624 109.4297 105.0487 111.3592 109.7875 109.7851 109.1214 109.428 107.2665 111.4837 109.8453 109.8981 109.2398 109.0469 107.2253 120.0265 119.9746 119.9988 108.8612 109.1108 111.6282 110.0637 107.7706 109.3907 110.9881 111.0264 110.2327 108.3288 108.087 108.072 110.9858 110.268 111.0066 108.0934 108.3053 108.0758 120.0031 120.7018 119.295 120.0021 120.7124 119.2853 119.9962 119.68 120.3238 119.9991 119.6865 120.3145 119.9888 120.0105 120.0007 119.9922 119.9979 120.0098 119.9988 119.9898 120.0114 119.9874 120.3082 119.7044 119.9969 122.299 117.6768 120.0052 120.9427 119.0518 120.0017 121.6227 118.3647 124.6752 110.952 124.369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 13 13 27 27 20 20 8 8 8 28 28 28 29 29 29 6 6 6 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 7 7 7 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 38 38 39 39 6 6 6 40 40 40 41 41 41 7 7 7 42 42 42 43 43 43 9 9 17 17 9 9 16 16 12 12 52 52 12 12 53 53 16 16 54 54 17 17 55 55 1 1 24 24 1 1 23 23 26 26 27 27 25 25 27 27 25 25 26 26 21 21 56 56 21 21 57 57 1 1 1 1 1 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 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 21 21 20 20 27 27 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 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 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 26 8 44 45 23 24 18 19 3 22 10 32 33 10 32 33 10 32 33 13 36 37 13 36 37 13 36 37 11 34 35 11 34 35 11 34 35 12 38 39 12 38 39 12 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 1 44 45 1 44 45 1 44 45 16 17 16 17 16 17 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 18 52 18 52 19 53 19 53 20 54 20 54 20 55 20 55 2 19 2 19 2 18 2 18 25 56 25 56 26 57 26 57 23 58 23 58 24 59 24 59 2 3 2 3 22 58 22 58 22 59 22 59 150.8006 -89.0639 31.9582 -150.0033 30.0998 89.9963 -89.9734 -0.6909 179.9977 -178.9851 -57.0152 59.1161 59.0699 -178.9603 -62.8289 -57.0467 64.9231 -178.9456 -178.6503 -56.9675 59.5177 -56.9027 64.7801 -178.7347 59.5449 -178.7723 -62.2871 178.9439 -59.5365 57.6959 57.2652 178.7848 -63.9828 -59.0346 62.485 179.7174 -177.2808 -54.6193 59.7266 -55.5951 67.0664 -178.5877 60.6022 -176.7363 -62.3904 -177.041 -56.077 61.6107 61.0099 -178.0262 -60.3384 -55.3978 65.5661 -176.7461 -178.4218 60.3442 -57.3953 60.1759 -61.0581 -178.7976 -57.3022 -178.5362 63.7243 -179.3551 61.1006 -58.1234 58.4802 -61.0641 179.7119 -57.17 -176.7143 64.0617 -89.9916 90.0043 147.3249 -32.6791 32.8656 -147.1384 -60.1383 60.4127 -179.8598 178.5086 -60.9404 58.787 61.418 -178.031 -58.3036 -60.165 -179.9161 60.3415 61.421 -58.3301 -178.0726 178.3129 58.5618 -61.1806 179.9952 0.1236 -0.0008 -179.8724 -179.9961 -0.1257 -0.0001 179.8702 0.0016 -179.9877 179.8751 -0.1142 0.0001 179.9916 -179.8721 0.1194 -179.9713 -0.0016 0.0179 179.9876 179.9704 0.0008 -0.021 -179.9907 -179.8985 0.1274 -0.0016 -179.9757 179.899 1.8431 0.0021 -178.0538 0.003 179.8259 179.9707 -0.2064 -0.0026 178.7792 -179.9702 -1.1884 149.3077 -30.0062 -30.7247 149.9614 -0.001 -179.8272 179.9733 0.147 0.0 -178.8211 178.1444 -0.6767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 325 354 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 15825 LenP2D= 47907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.72D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 325 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00206 0.00238 0.00274 0.00302 0.00345 0.00350 0.00385 0.00414 0.00453 0.00497 0.00526 0.00863 0.01692 0.01886 0.01915 0.01961 0.02052 0.02132 0.02147 0.02147 0.02156 0.02156 0.02159 0.02165 0.02182 0.02199 0.02218 0.02250 0.02548 0.02657 0.03028 0.03215 0.03479 0.03499 0.03549 0.03568 0.03585 0.03738 0.03850 0.04213 0.04785 0.04792 0.04818 0.04838 0.04869 0.04874 0.04897 0.05468 0.05536 0.05545 0.05597 0.05614 0.05685 0.05989 0.06590 0.08278 0.08333 0.08387 0.08406 0.08421 0.08449 0.08472 0.09373 0.11252 0.12085 0.12150 0.12226 0.12248 0.12273 0.12281 0.12387 0.12887 0.13808 0.14634 0.15300 0.15668 0.15954 0.15973 0.15982 0.15998 0.16005 0.16009 0.16021 0.16042 0.16062 0.16082 0.16116 0.20740 0.20979 0.21692 0.21753 0.21856 0.21938 0.21983 0.22040 0.22298 0.22592 0.22674 0.22961 0.23042 0.23491 0.23765 0.24103 0.24530 0.24776 0.24963 0.25858 0.27345 0.28656 0.29275 0.29396 0.29475 0.29585 0.29714 0.30064 0.30305 0.30739 0.32472 0.33527 0.33831 0.33859 0.33930 0.33942 0.33978 0.33986 0.33994 0.34003 0.34023 0.34026 0.34064 0.34082 0.34112 0.34129 0.34131 0.34150 0.34195 0.34250 0.34266 0.34278 0.34295 0.34299 0.34399 0.34586 0.34921 0.35165 0.35171 0.35185 0.35225 0.35255 0.35368 0.35594 0.36691 0.38246 0.40429 0.41937 0.42233 0.42635 0.43027 0.44713 0.45720 0.46145 0.46451 0.46581 0.46695 0.46787 0.48315 0.49300 0.55762 0.74770 0.86180 RFO step: Lambda=-1.64822724D-08. 1 2 0.00098988 0.00000089 0.00000024 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 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 2.79629 2.63593 2.69731 2.67147 2.37171 2.92064 2.92180 2.09798 2.09821 2.91893 2.93833 2.09521 2.09579 2.92071 2.09727 2.09741 2.92157 2.09857 2.09835 2.88990 2.09160 2.09149 2.87409 2.09321 2.09452 2.91764 2.09617 2.09635 2.91812 2.09600 2.09562 2.68392 2.67698 2.09728 2.09709 2.09076 2.09070 2.08897 2.09105 2.08919 2.09095 2.66039 2.07268 2.67169 2.07299 2.67185 2.06813 2.67375 2.05962 2.68544 2.68487 2.69150 2.67975 2.80340 2.64688 2.06709 2.66113 2.06614 2.06872 2.06556 2.06524 2.18578 1.96736 1.90466 1.90419 1.91261 1.91520 1.85648 1.97018 1.91562 1.91319 1.90356 1.90342 1.85420 1.97491 1.90851 1.90821 1.90686 1.90679 1.85470 1.97421 1.90886 1.90995 1.90681 1.90647 1.85365 1.95473 1.91932 1.92062 1.89937 1.90172 1.86576 1.96623 1.89588 1.89295 1.92115 1.92166 1.86277 1.97093 1.90545 1.90600 1.91164 1.91146 1.85473 1.97073 1.90489 1.90521 1.91240 1.91265 1.85431 2.10844 2.11808 2.05605 1.86944 1.90748 1.90859 1.93927 1.93948 1.89912 1.93770 1.93787 1.94539 1.87819 1.88095 1.88093 1.93652 1.94666 1.93708 1.88172 1.87782 1.88128 2.11440 2.08619 2.08259 2.13395 2.08062 2.06861 2.08864 2.11909 2.07545 2.06560 2.11482 2.10276 1.97456 2.20090 2.10771 2.01366 2.17318 2.09635 2.07803 2.05812 2.14704 2.09206 2.06947 2.12166 2.08577 2.11334 2.08408 2.10565 2.06895 2.10858 2.10852 2.07837 2.09630 2.16703 1.93150 2.18465 3.13954 -1.04110 1.03611 3.13420 -0.00790 3.11832 -0.02984 0.00424 -3.13638 3.12638 -1.02704 0.99692 0.99713 3.12689 -1.13233 -1.02458 1.10518 3.12914 3.12816 -1.04079 1.01004 -1.03026 1.08398 3.13480 1.00215 3.11639 -1.11597 -3.13800 -1.00853 1.01535 1.01774 -3.13596 -1.11209 -1.01250 1.11698 3.14086 3.13047 -1.01957 0.99874 -1.01849 1.11465 3.13296 0.99947 3.13261 -1.13226 3.13747 -1.01472 1.00633 1.00679 3.13778 -1.12436 -1.01546 1.11553 3.13658 3.13855 1.00714 -1.01267 1.00793 -1.12349 3.13989 -1.01285 3.13892 1.11911 3.11122 1.02903 -1.08830 0.98551 -1.09668 3.06917 -1.04299 -3.12518 1.04068 -1.44931 1.65365 2.71504 -0.46518 0.66614 -2.51408 -1.04163 1.04707 -3.13882 3.11405 -1.08043 1.01686 1.08645 -3.10804 -1.01074 -1.03887 -3.13709 1.04805 1.08833 -1.00990 -3.10794 3.11653 1.01831 -1.07973 3.10107 -0.04515 -0.00323 3.13373 -3.10019 0.04396 0.00390 -3.13514 -0.00056 3.13749 -3.13753 0.00052 -0.00072 -3.14042 3.13834 -0.00136 3.13930 0.00388 0.00116 -3.13426 -3.13780 -0.00323 0.00191 3.13648 3.14076 -0.00105 -0.00034 3.14103 -3.13963 0.00087 0.00143 -3.14126 0.00117 -3.14085 -3.13997 0.00119 -0.00007 3.14148 3.14105 -0.00059 3.13179 -0.00882 -0.00934 3.13324 -0.00097 3.14107 3.14085 -0.00030 -0.00122 3.14043 3.14144 -0.00010 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 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0.00025 0.00031 0.00023 0.00025 0.00029 0.00021 0.00024 0.00023 0.00030 0.00031 0.00018 0.00025 0.00026 0.00013 0.00020 0.00021 0.00058 0.00052 0.00056 0.00059 0.00053 0.00058 0.00059 0.00054 0.00058 0.00023 0.00027 0.00027 0.00020 0.00025 0.00025 0.00020 0.00025 0.00025 -0.00016 -0.00017 -0.00016 -0.00026 -0.00027 -0.00026 -0.00024 -0.00025 -0.00024 0.00012 0.00016 0.00017 0.00015 0.00019 0.00019 0.00018 0.00022 0.00022 -0.00133 -0.00145 -0.00132 -0.00144 -0.00139 -0.00151 0.00018 0.00016 0.00018 0.00014 0.00012 0.00015 0.00016 0.00014 0.00017 -0.00021 -0.00025 -0.00021 -0.00021 -0.00024 -0.00020 -0.00019 -0.00023 -0.00018 -0.00003 -0.00017 0.00009 -0.00006 0.00002 0.00011 -0.00010 0.00000 -0.00008 -0.00005 0.00006 0.00009 0.00010 0.00004 0.00001 -0.00005 -0.00010 0.00009 -0.00013 0.00006 0.00012 -0.00009 0.00018 -0.00004 -0.00024 -0.00022 -0.00018 -0.00015 0.00019 0.00021 0.00012 0.00014 0.00004 0.00013 0.00016 0.00025 -0.00010 -0.00012 -0.00022 -0.00025 0.00092 0.00085 0.00104 0.00097 0.00009 0.00000 0.00007 -0.00002 0.00002 0.00004 0.00000 0.00002 2.79631 2.63593 2.69724 2.67144 2.37171 2.92063 2.92178 2.09799 2.09822 2.91892 2.93835 2.09522 2.09580 2.92070 2.09727 2.09742 2.92156 2.09858 2.09835 2.88992 2.09162 2.09149 2.87408 2.09321 2.09452 2.91764 2.09616 2.09636 2.91813 2.09599 2.09562 2.68392 2.67697 2.09729 2.09708 2.09076 2.09070 2.08897 2.09106 2.08920 2.09095 2.66040 2.07268 2.67170 2.07300 2.67188 2.06812 2.67375 2.05959 2.68544 2.68486 2.69150 2.67974 2.80338 2.64688 2.06709 2.66113 2.06615 2.06872 2.06556 2.06522 2.18583 1.96742 1.90463 1.90417 1.91262 1.91519 1.85647 1.97015 1.91562 1.91324 1.90362 1.90333 1.85422 1.97490 1.90853 1.90820 1.90687 1.90679 1.85470 1.97422 1.90892 1.90991 1.90682 1.90642 1.85365 1.95472 1.91934 1.92065 1.89930 1.90175 1.86575 1.96619 1.89592 1.89288 1.92110 1.92173 1.86282 1.97094 1.90546 1.90601 1.91167 1.91141 1.85472 1.97072 1.90490 1.90518 1.91241 1.91267 1.85431 2.10856 2.11797 2.05604 1.86947 1.90744 1.90861 1.93926 1.93951 1.89910 1.93768 1.93788 1.94540 1.87819 1.88095 1.88094 1.93653 1.94665 1.93707 1.88175 1.87782 1.88125 2.11437 2.08618 2.08263 2.13401 2.08056 2.06862 2.08868 2.11911 2.07539 2.06557 2.11472 2.10289 1.97452 2.20095 2.10769 2.01367 2.17317 2.09635 2.07802 2.05810 2.14706 2.09206 2.06948 2.12165 2.08577 2.11334 2.08407 2.10565 2.06895 2.10858 2.10852 2.07836 2.09630 2.16700 1.93150 2.18469 3.13993 -1.04073 1.03645 3.13419 -0.00798 3.11716 -0.03121 0.00494 -3.13575 3.12661 -1.02679 0.99717 0.99733 3.12711 -1.13211 -1.02433 1.10545 3.12941 3.12846 -1.04056 1.01028 -1.02996 1.08420 3.13505 1.00244 3.11660 -1.11574 -3.13778 -1.00823 1.01566 1.01792 -3.13572 -1.11183 -1.01237 1.11718 3.14107 3.13105 -1.01904 0.99931 -1.01790 1.11519 3.13354 1.00007 3.13315 -1.13168 3.13770 -1.01445 1.00660 1.00699 3.13803 -1.12411 -1.01526 1.11578 3.13683 3.13839 1.00696 -1.01283 1.00767 -1.12376 3.13963 -1.01309 3.13866 1.11887 3.11135 1.02919 -1.08813 0.98565 -1.09650 3.06936 -1.04281 -3.12497 1.04090 -1.45064 1.65220 2.71371 -0.46662 0.66475 -2.51559 -1.04145 1.04723 -3.13864 3.11419 -1.08031 1.01700 1.08661 -3.10789 -1.01058 -1.03908 -3.13735 1.04784 1.08812 -1.01014 -3.10813 3.11635 1.01808 -1.07991 3.10104 -0.04532 -0.00314 3.13368 -3.10017 0.04407 0.00380 -3.13514 -0.00064 3.13744 -3.13747 0.00061 -0.00062 -3.14038 3.13834 -0.00141 3.13919 0.00397 0.00103 -3.13420 -3.13767 -0.00333 0.00209 3.13644 3.14052 -0.00127 -0.00052 3.14088 -3.13944 0.00108 0.00155 -3.14111 0.00122 -3.14072 -3.13981 0.00144 -0.00017 3.14136 3.14083 -0.00083 3.13271 -0.00797 -0.00830 3.13421 -0.00087 3.14107 3.14092 -0.00032 -0.00120 3.14046 3.14144 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.004799 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.506341e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 22 22 22 23 23 24 24 25 26 13 21 20 27 27 6 8 28 29 7 9 30 31 10 32 33 11 34 35 13 36 37 12 38 39 14 40 41 15 42 43 16 17 44 45 46 47 48 49 50 51 18 52 19 53 20 54 20 55 23 24 25 26 27 25 56 26 57 58 59 1.4797 1.3949 1.4274 1.4137 1.2551 1.5455 1.5461 1.1102 1.1103 1.5446 1.5549 1.1087 1.109 1.5456 1.1098 1.1099 1.546 1.1105 1.1104 1.5293 1.1068 1.1068 1.5209 1.1077 1.1084 1.5439 1.1092 1.1093 1.5442 1.1092 1.109 1.4203 1.4166 1.1098 1.1097 1.1064 1.1063 1.1054 1.1065 1.1056 1.1065 1.4078 1.0968 1.4138 1.097 1.4139 1.0944 1.4149 1.0899 1.4211 1.4208 1.4243 1.4181 1.4835 1.4007 1.0939 1.4082 1.0934 1.0947 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 6 6 6 8 8 28 7 7 7 9 9 30 4 4 4 10 10 32 5 5 5 11 11 34 4 4 4 13 13 36 5 5 5 12 12 38 6 6 6 14 14 40 7 7 7 15 15 42 9 9 16 1 1 1 8 8 44 10 10 10 46 46 47 11 11 11 49 49 50 12 12 18 12 12 19 16 16 20 17 17 20 2 2 18 1 1 23 25 25 26 21 21 25 21 21 26 22 22 23 22 22 24 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 17 17 8 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 18 52 52 19 53 53 20 54 54 20 55 55 18 19 19 23 24 24 26 27 27 25 56 56 26 57 57 23 58 58 24 59 59 3 22 22 118.3293 125.2362 112.7216 109.129 109.1018 109.5842 109.7329 106.3687 112.8832 109.7572 109.6175 109.0661 109.058 106.238 113.1542 109.3494 109.3323 109.255 109.2509 106.2668 113.114 109.3697 109.4322 109.2521 109.2326 106.2062 111.9978 109.9689 110.0433 108.8261 108.9607 106.9001 112.6566 108.6258 108.4579 110.0737 110.103 106.7291 112.9262 109.174 109.2058 109.5291 109.5184 106.2681 112.9147 109.1423 109.1605 109.5723 109.5865 106.244 120.8045 121.3569 117.8031 107.1113 109.2906 109.3544 111.1118 111.124 108.8115 111.0222 111.0319 111.4628 107.6125 107.7704 107.7696 110.9546 111.5354 110.9864 107.8146 107.591 107.7892 121.1461 119.5297 119.3236 122.2663 119.2107 118.5228 119.6703 121.415 118.9144 118.3503 121.1704 120.4792 113.1337 126.1021 120.7632 115.3744 124.5138 120.1118 119.0622 117.9218 123.016 119.8661 118.5717 121.5622 119.5057 121.0855 119.4088 120.645 118.5423 120.8127 120.8091 119.0819 120.109 124.1617 110.6669 125.1713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 13 13 27 27 20 20 8 8 8 28 28 28 29 29 29 6 6 6 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 7 7 7 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 38 38 39 39 6 6 6 40 40 40 41 41 41 7 7 7 42 42 42 43 43 43 9 9 17 17 9 9 16 16 12 12 52 52 12 12 53 53 16 16 54 54 17 17 55 55 1 1 24 24 1 1 23 23 26 26 27 27 25 25 27 27 25 25 26 26 21 21 56 56 21 21 57 1 1 1 1 1 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 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 13 13 13 21 21 20 20 27 27 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 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 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 8 44 45 23 24 18 19 3 22 10 32 33 10 32 33 10 32 33 13 36 37 13 36 37 13 36 37 11 34 35 11 34 35 11 34 35 12 38 39 12 38 39 12 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 1 44 45 1 44 45 1 44 45 16 17 16 17 16 17 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 18 52 18 52 19 53 19 53 20 54 20 54 20 55 20 55 2 19 2 19 2 18 2 18 25 56 25 56 26 57 26 57 23 58 23 58 24 59 24 59 2 3 2 3 22 58 22 58 22 59 22 179.8824 -59.6506 59.3648 179.5766 -0.4529 178.6666 -1.7097 0.2427 -179.7016 179.1283 -58.8452 57.1194 57.1312 179.1577 -64.8777 -58.7043 63.3221 179.2868 179.2303 -59.6327 57.8708 -59.0298 62.1072 179.6106 57.4191 178.5561 -63.9404 -179.7944 -57.7842 58.1753 58.3123 -179.6775 -63.718 -58.0118 63.9983 179.9579 179.363 -58.4169 57.2238 -58.3553 63.8649 179.5056 57.2655 179.4856 -64.8737 179.764 -58.1394 57.6583 57.6847 179.7813 -64.421 -58.1816 63.915 179.7127 179.8259 57.7047 -58.0216 57.75 -64.3713 179.9024 -58.0321 179.8467 64.1204 178.26 58.9592 -62.3547 56.4655 -62.8354 175.8507 -59.7589 -179.0597 59.6263 -83.0394 94.7474 155.5602 -26.653 38.1669 -144.0463 -59.6809 59.9926 -179.8414 178.4221 -61.9044 58.2617 62.2491 -178.0774 -57.9114 -59.5228 -179.7422 60.0489 62.3567 -57.8628 -178.0716 178.5642 58.3448 -61.8641 177.6784 -2.5868 -0.185 179.5498 -177.6277 2.5185 0.2233 -179.6306 -0.032 179.7649 -179.7673 0.0295 -0.0414 -179.9328 179.8134 -0.078 179.8685 0.2223 0.0665 -179.5796 -179.7825 -0.1852 0.1097 179.707 179.9524 -0.0602 -0.0195 179.9679 -179.8875 0.0501 0.0817 -179.9807 0.0672 -179.9575 -179.9072 0.0681 -0.0039 179.9933 179.9692 -0.0337 179.4382 -0.5054 -0.5352 179.5213 -0.0554 179.9698 179.9576 -0.0172 -0.0698 179.9331 179.9915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.25499999999977 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 1 -1.8610 -2.6157 -0.3824 3.2328 -132.1974 -170.7082 -153.6302 0.7119 1.6496 1.6585 19.9812 -18.5296 -1.4516 0.7119 1.6496 1.6585 -29.3177 21.0123 -10.9936 -2.2705 -50.1606 -24.2915 22.2303 1.9131 11.6371 -14.8481 -39792.4499 -1552.5120 -643.7163 -75.8516 194.1934 -151.6978 19.0458 7.1241 -2.5075 -7118.6357 -6708.3564 -356.3343 -24.8712 -7.8105 -85.2513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25499999999977 AuxInfo=1/0/N:14,15,10,11,6,7,4,5,8,9,16,17,25,26,18,19,23,24,13,12,22,21,20,27,3,1,2/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:59OOO1CCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s9;s1s8;s10;s11;s12;s12;s16;s17;s2s18s19;s1;;s21;s21;s22s23;s22s24;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5024846 0.0329709 0.0314979 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= 276 276 278 278 278 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 15444 LenP2D= 46662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.35D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 278 278 278 278 278 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1157.24778042523 -1157.30040833246 -0.052627907226 -1157.61430014403 -0.313891811575 -1156.43296893226 1.181331211772 -1157.76326472175 -1.330295789496 -1157.86281092891 -0.099546207152 -1157.86943961683 -0.006628687922 -1157.86985438509 -0.000414768266 -1157.86997648627 -0.000122101178 -1157.87007161904 -0.000095132768 -1157.87007722836 -0.000005609323 -1157.87007408600 0.000003142367 -1157.87008020933 -0.000006123336 -1157.87008057623 -0.000000366894 -1157.87008059471 -0.000000018480 -1157.87008059489 -0.000000000179 -1157.87008059498 -0.000000000097 -1157.87008059500 -0.000000000015 -1157.87008059 18 1.153543292819e+03 -6.975511787756e+03 2.524075688777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 939524096 MDV= 939295283 LenX= 939295283 LenY= 939183286 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. -7.32177861e-01 -1.02908211e+00 -1.50442762e-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 8 8 8 6 6 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 1 1 -0.001066548 0.028659235 0.017748934 -0.008626210 -0.007785757 -0.003049997 0.017364098 0.009891816 0.005830178 -0.001292462 0.000119878 0.000484554 -0.000994105 -0.004433341 -0.001345210 0.004907904 -0.000757219 -0.002251206 -0.007596329 0.006449677 0.001085576 -0.001532416 0.004696097 -0.001067339 0.010202054 -0.006164858 -0.000484698 0.001046199 0.004084126 0.000798817 0.002212967 -0.004469274 -0.000736446 0.014708358 -0.002853086 0.000894233 -0.022551202 -0.015226157 -0.002770138 -0.004358164 -0.004198609 0.000322625 0.005111629 0.003976391 0.001092547 -0.005413525 -0.000193587 0.005662189 -0.004619174 0.001925421 -0.006215705 -0.008070988 -0.001249783 0.011227828 -0.006030250 0.002767544 -0.011618986 0.019351587 -0.007653097 -0.000998935 -0.001347132 -0.004211753 -0.005696193 0.005285999 -0.008060511 -0.002154396 0.000591606 0.013978253 0.009247162 0.010381341 -0.012949158 -0.011430333 -0.005635239 0.012594039 0.005704112 -0.009464092 -0.008844313 -0.007710038 -0.010763077 0.011347881 0.002092851 -0.000655982 -0.002306435 -0.008178603 0.003637446 -0.007433010 0.002396353 -0.002226020 0.005028775 -0.004578686 -0.002497072 0.003020441 0.006012933 -0.000034623 0.002007669 0.007773010 -0.004261519 0.006452070 -0.002311454 0.002653102 -0.006046293 0.005075201 0.002707845 -0.003649173 -0.006797846 -0.003093895 0.005360443 -0.003273344 0.002426402 0.000243612 0.006387908 0.003921343 -0.000608009 -0.006393433 0.002826277 -0.003169792 0.006051648 0.001168214 -0.002271006 -0.007954187 0.004389964 -0.006565549 0.002151889 -0.003520317 0.003386076 0.006225602 -0.003780838 0.005424441 -0.004471593 -0.001482851 -0.004323367 -0.008844340 0.006553976 -0.005446031 0.000554174 -0.000822089 0.001752439 0.007063093 -0.003841488 0.005674050 -0.002376419 -0.006267994 -0.004878953 0.000174608 0.002964980 -0.005116591 0.004466250 0.006437623 0.004936505 0.001025252 0.002772694 -0.002981274 -0.006103417 0.003675952 -0.002001402 0.004579259 0.004384682 -0.000372551 -0.004460607 -0.005461235 0.000423193 0.003988475 -0.004848191 0.002051933 -0.004435382 -0.004825915 0.002582952 0.002169522 -0.005339514 -0.001591461 -0.002214268 0.005285960 0.001740918 0.001708350 0.005350256 -0.002764478 -0.000071931 0.028659235 0.006472906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.89764146589 -1157.89765346978 -0.000012003894 -1157.89765343439 0.000000035397 -1157.89765348306 -0.000000048676 -1157.89765348821 -0.000000005150 -1157.89765348910 -0.000000000890 -1157.89765348913 -0.000000000029 -1157.89765349 7 1.151857911112e+03 -6.878288200176e+03 2.476476633479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 939524096 MDV= 939295283 LenX= 939295283 LenY= 939183286 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.408956 57.399855 57.392448 57.388707 57.387551 57.381382 57.372635 57.374862 57.382056 57.398492 57.398043 57.382148 57.383366 105.848474 105.841899 105.840087 1.151857911112D+03 PT29471.700S Thu Sep 7 06:23:07 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|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 1.13221 0.85947 0.93759 0.88880 1.01610 1.14343 1.31703 0.18309 0.31160 0.44748 1.13229 0.85933 0.94309 0.90779 1.08152 1.09999 1.27760 0.26569 0.26711 0.46722 1.13251 0.85915 0.97551 0.85544 1.22054 1.14779 1.01620 0.32617 0.31276 0.36283 1.17425 0.81423 0.72466 0.60233 0.87850 0.88506 0.91425 0.07697 0.12697 0.17042 1.17429 0.81419 0.72774 0.60325 0.86594 0.87555 0.92490 0.06229 0.11672 0.21738 1.17427 0.81422 0.72661 0.59807 0.87074 0.88958 0.91205 0.06296 0.12293 0.18259 1.17427 0.81422 0.72671 0.59549 0.86832 0.88442 0.91999 0.05287 0.11746 0.19268 1.17424 0.81416 0.72562 0.60707 0.86639 0.90082 0.91792 0.06811 0.14412 0.19427 1.17421 0.81412 0.72236 0.67930 0.87673 0.89059 0.93409 0.07787 0.15611 0.25759 1.17426 0.81426 0.72617 0.58939 0.87166 0.88771 0.91613 0.05993 0.14518 0.18445 1.17426 0.81426 0.72614 0.58983 0.86745 0.88431 0.92358 0.04537 0.13947 0.20536 1.17436 0.81390 0.75908 0.36677 0.91862 0.76905 0.91967 -0.15945 0.16216 -0.27168 1.17433 0.81412 0.74590 0.61123 0.87140 0.79328 0.95563 0.08098 0.09437 0.19200 1.17422 0.81434 0.72680 0.66976 0.88322 0.92275 0.91697 0.14779 0.22645 0.21598 1.17422 0.81433 0.72679 0.66915 0.87925 0.92099 0.92253 0.13761 0.22503 0.23164 1.17434 0.81400 0.75155 0.53783 0.92058 0.78257 0.93380 0.09263 0.24642 0.16231 1.17434 0.81400 0.75144 0.53929 0.92244 0.78086 0.93371 0.11582 0.23762 0.14948 1.17434 0.81402 0.75258 0.52879 0.93373 0.78075 0.92461 0.09269 0.22220 0.13396 1.17434 0.81402 0.75272 0.52386 0.92905 0.78197 0.92845 0.07392 0.23060 0.14241 1.17435 0.81397 0.77051 0.30667 0.75108 0.85300 0.96369 -0.08032 0.17271 -0.11761 1.17441 0.81396 0.78094 0.25844 0.78335 0.90408 0.87318 -0.03587 0.03710 0.04080 1.17422 0.81388 0.75369 0.41890 0.89932 0.89360 0.87184 -0.08557 -0.04068 0.01052 1.17430 0.81407 0.74886 0.53753 0.92736 0.87864 0.84430 0.05096 0.20522 0.19780 1.17427 0.81406 0.74773 0.51897 0.93478 0.87596 0.85225 0.02993 0.19520 0.21703 1.17437 0.81398 0.75515 0.54262 0.93275 0.85326 0.83830 0.08806 0.15949 0.19767 1.17436 0.81392 0.75234 0.56903 0.92959 0.85730 0.83809 0.06833 0.16972 0.18422 1.17455 0.81378 0.80377 0.24115 0.94056 0.79541 0.74527 0.10711 0.10416 0.18473 0.51870 0.28931 0.51873 0.28898 0.51813 0.27003 0.51828 0.26997 0.51864 0.28548 0.51837 0.28872 0.51898 0.28562 0.51888 0.28873 0.51642 0.26502 0.51595 0.26872 0.51786 0.27507 0.51797 0.27254 0.51937 0.28067 0.51927 0.27877 0.51928 0.27691 0.51927 0.27758 0.52194 0.26773 0.51884 0.26952 0.51550 0.27173 0.51545 0.27191 0.51596 0.26492 0.51571 0.27254 0.51614 0.26526 0.51568 0.27275 0.52018 0.23706 0.52018 0.23741 0.51699 0.23882 0.51729 0.24060 0.51495 0.22547 0.51973 0.22267 0.51532 0.21522 0.51648 0.22126 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 O O O C C 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 H H -0.236807 -0.301642 -0.208884 -0.367648 -0.382242 -0.354018 -0.346450 -0.412727 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|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 1.13234 0.85933 0.94572 0.90736 1.02714 1.13117 1.27002 0.23299 0.31405 0.43394 1.13230 0.85938 0.94211 0.89905 1.03869 1.16456 1.24144 0.24740 0.32915 0.46371 1.13252 0.85917 0.97392 0.86007 1.26914 1.08396 1.02734 0.39620 0.27798 0.36661 1.17430 0.81425 0.72313 0.61989 0.86732 0.87385 0.91252 0.07571 0.12823 0.17150 1.17433 0.81421 0.72636 0.61614 0.86651 0.91664 0.86277 0.08408 0.21181 0.10293 1.17431 0.81424 0.72511 0.61316 0.85608 0.88055 0.91386 0.05777 0.12317 0.18999 1.17432 0.81425 0.72511 0.61089 0.86473 0.90961 0.87596 0.07047 0.18306 0.10684 1.17427 0.81418 0.72379 0.62551 0.84715 0.89155 0.93064 0.05266 0.13599 0.20820 1.17426 0.81416 0.72064 0.69444 0.86607 0.92546 0.88222 0.09795 0.25139 0.14445 1.17431 0.81428 0.72432 0.60810 0.85925 0.87725 0.91302 0.05336 0.14342 0.18756 1.17431 0.81428 0.72445 0.60828 0.86170 0.91354 0.87380 0.06235 0.19317 0.13286 1.17441 0.81396 0.75594 0.40345 0.90487 0.89271 0.77810 -0.15915 -0.21518 0.13643 1.17443 0.81411 0.74590 0.63216 0.88303 0.76236 0.93324 0.09677 0.08734 0.18865 1.17426 0.81436 0.72491 0.68495 0.86739 0.91539 0.91694 0.13924 0.22509 0.23108 1.17426 0.81436 0.72508 0.68416 0.86870 0.91337 0.91665 0.14119 0.22712 0.22945 1.17439 0.81404 0.75117 0.54890 0.91320 0.91512 0.78566 0.05057 0.18926 0.24151 1.17439 0.81399 0.74984 0.57471 0.92118 0.90400 0.78533 0.13001 0.12136 0.24279 1.17435 0.81406 0.74896 0.55961 0.93376 0.89670 0.79502 0.11570 0.14227 0.23771 1.17435 0.81406 0.75103 0.54677 0.90891 0.93187 0.78645 -0.00076 0.18098 0.23096 1.17446 0.81402 0.77224 0.32935 0.73062 0.94451 0.85181 -0.06994 -0.09060 0.16598 1.17449 0.81401 0.78097 0.29966 0.76908 0.94801 0.80534 -0.02461 -0.08218 0.15555 1.17430 0.81393 0.74931 0.47457 0.87996 0.91413 0.83159 -0.05651 -0.19079 0.19140 1.17433 0.81409 0.74791 0.55959 0.93130 0.90327 0.79737 0.07741 0.14220 0.22823 1.17430 0.81412 0.74562 0.52877 0.91515 0.90981 0.81756 -0.00204 0.15655 0.27279 1.17441 0.81401 0.75562 0.55481 0.92129 0.92634 0.75568 0.04728 0.15370 0.21651 1.17441 0.81393 0.75255 0.58609 0.92970 0.91968 0.75168 0.07101 0.13268 0.20368 1.17462 0.81382 0.80225 0.24988 0.90362 0.78912 0.75252 0.08334 0.12780 0.16294 0.51316 0.29800 0.51315 0.29853 0.51336 0.27800 0.51385 0.28134 0.51323 0.29540 0.51320 0.29564 0.51338 0.30041 0.51338 0.29787 0.51131 0.27219 0.51164 0.27216 0.51348 0.27931 0.51270 0.28343 0.51401 0.29078 0.51399 0.29111 0.51407 0.28992 0.51405 0.28805 0.51430 0.27475 0.51441 0.27474 0.51078 0.27844 0.51080 0.27827 0.51121 0.27155 0.51092 0.27968 0.51130 0.27245 0.51089 0.27893 0.51618 0.24948 0.51583 0.25044 0.51280 0.24099 0.50634 0.19127 0.51119 0.23257 0.51625 0.23267 0.51043 0.21929 0.51230 0.22354 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 O O O C C 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 H H -0.254067 -0.317777 -0.246899 -0.360693 -0.375776 -0.348241 -0.335232 -0.403936 -0.571056 -0.354864 -0.358744 0.514447 -0.317987 -0.693611 -0.694341 -0.383808 -0.417612 -0.418138 -0.324605 0.377535 0.359681 0.218115 -0.375703 -0.332634 -0.319644 -0.335391 0.140087 0.188843 0.188319 0.208648 0.204804 0.191379 0.191160 0.186210 0.188747 0.216499 0.216201 0.207203 0.203865 0.195216 0.194898 0.196012 0.197894 0.210952 0.210854 0.210778 0.210927 0.217239 0.209397 0.216251 0.210181 0.234338 0.233726 0.246207 0.302395 0.256232 0.251079 0.270282 0.264157 0.00000 -8.94342362e-01 -1.32791499e+00 6.37183714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2732 -3.3752 1.6196 4.3798 -126.6821 -163.1974 -168.6291 3.5444 -2.2948 -0.3819 26.1541 -10.3612 -15.7929 3.5444 -2.2948 -0.3819 -44.4782 -61.0915 108.2905 6.0306 -59.2125 36.7956 -8.8636 -17.8067 32.5000 -3.6954 -40846.9732 -1874.6367 -1304.6277 46.8534 46.6263 -418.6077 456.4187 286.8492 470.8729 -7286.7920 -7270.4756 -539.2334 105.4388 114.1316 -92.9579 0 -1157.8976535 9.641E-9 7.028E-6 19.4449097,-7.7032689,-11.7416408,2.6351927,-1.7060913,-0.2839126 C01 [X(C24H32O3)] -0.8943424 -1.327915 0.6371837 @ 0.000001944 -0.000006938 0.000007185 0.000030857 -0.000011480 -0.000020852 -0.000001805 -0.000008245 0.000011834 0.000001441 0.000011066 -0.000007967 0.000004546 0.000002734 0.000008479 -0.000001409 -0.000008204 0.000004670 -0.000006867 -0.000000760 -0.000003106 -0.000007875 -0.000008474 0.000012255 0.000003300 0.000006970 -0.000011507 0.000004658 0.000004362 -0.000012113 0.000000798 -0.000000872 0.000004254 0.000005752 -0.000000970 -0.000007914 0.000003917 0.000019024 0.000000165 -0.000001620 -0.000002729 -0.000002395 -0.000001040 -0.000010250 -0.000000077 -0.000002500 0.000004425 0.000011348 0.000000153 -0.000006358 0.000015631 0.000004282 -0.000010602 -0.000001952 -0.000019414 0.000008375 -0.000003911 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0.000000029 -0.000001100 -0.000000013 0.000001062 -0.000003660 -0.000002201 -0.000003656 -0.000003534 0.000000429 -0.000004084 -0.000000759 0.000000753 0.000000973 0.000001431 -0.000000245 -0.000000861 -0.000000821 0.000001785 -0.000001732 -0.000007050 0.000004519 -0.000000021 0.000001265 -0.000000801 0.000002663 -0.000003263 0.000017450 -0.000005834 0.000001632 0.000001807 0.000001903 0.000000337 -0.000001300 -0.000002167 -0.000006232 -0.000000630 0.000001623 -0.000000670 -0.000001524 0.000002134 -0.000004247 336.25499999999977 AuxInfo=1/0/N:14,15,10,11,6,7,4,5,8,9,16,17,25,26,18,19,23,24,13,12,22,21,20,27,3,1,2/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:59OOO1CCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s9;s1s8;s10;s11;s12;s12;s16;s17;s2s18s19;s1;;s21;s21;s22s23;s22s24;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000170050 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C24H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.25499999999977 0 1 AuxInfo=1/0/N:14,15,10,11,6,7,4,5,8,9,16,17,25,26,18,19,23,24,13,12,22,21,20,27,3,1,2/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:59OOO1CCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s9;s1s8;s10;s11;s12;s12;s16;s17;s2s18s19;s1;;s21;s21;s22s23;s22s24;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-566.inp" -scrdir="/scratch/" chk=000170050-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 000170050 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 16 16 16 12 12 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 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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 (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| 0.000208 0.000050 0.087002 0.022514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.498589e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2092.0559974766 334 776 334 100 100 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 59 59 59 1.00e+00 60 F C24H32O3 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 0 336.25499999999977 AuxInfo=1/0/N:14,15,10,11,6,7,4,5,8,9,16,17,25,26,18,19,23,24,13,12,22,21,20,27,3,1,2/E:(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.1/rA:59OOO1CCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s9;s1s8;s10;s11;s12;s12;s16;s17;s2s18s19;s1;;s21;s21;s22s23;s22s24;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5024846 0.0329709 0.0314979 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= 25651 NPrTT= 128934 LenC2= 15444 LenP2D= 46662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.35D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 278 278 278 278 278 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1157.31474832875 -1157.51065077202 -0.195902443273 -1157.61414040666 -0.103489634639 -1156.61175858391 1.002381822747 -1157.80731061899 -1.195552035073 -1157.86699786700 -0.059687248013 -1157.89658574570 -0.029587878702 -1157.89737497550 -0.000789229797 -1157.89754760633 -0.000172630830 -1157.89756735263 -0.000019746300 -1157.89760644376 -0.000039091126 -1157.89761272785 -0.000006284090 -1157.89760962252 0.000003105330 -1157.89761336048 -0.000003737961 -1157.89761351191 -0.000000151428 -1157.89761351615 -0.000000004249 -1157.89761351647 -0.000000000319 -1157.89761351655 -0.000000000074 -1157.89761352 18 1.151858167299e+03 -6.878288793810e+03 2.476477015517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357904 IEndB= 357904 NGot= 939524096 MDV= 939294723 LenX= 939294723 LenY= 939182726 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523168 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= 480000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 8.14D+02 1.86D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 2.84D+02 3.84D+00. 177 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 6.91D-01 6.08D-02. 177 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 2.67D-04 1.12D-03. 87 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 4.31D-08 2.53D-05. 9 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 4.21D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 1.65D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 806 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.628 -3.544 252.715 -13.094 20.832 168.579 676.911 12.726 510.926 -31.423 66.593 280.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6600.900S Thu Sep 7 06:50:57 2017 -18.81135 -18.80133 -18.75587 -10.02967 -9.97762 -9.96669 -9.96148 -9.92214 -9.91971 -9.91629 -9.91585 -9.91125 -9.90957 -9.90587 -9.90410 -9.90335 -9.90199 -9.90193 -9.90060 -9.89474 -9.89467 -9.89419 -9.88887 -9.88730 -9.88631 -9.88372 -9.87840 -1.00721 -0.97791 -0.93546 -0.78895 -0.77820 -0.74061 -0.72690 -0.71327 -0.70134 -0.68919 -0.68661 -0.67580 -0.66077 -0.64635 -0.61583 -0.59320 -0.57770 -0.56559 -0.55382 -0.54355 -0.53297 -0.52646 -0.51944 -0.51149 -0.50594 -0.49068 -0.46609 -0.44782 -0.43631 -0.43043 -0.42118 -0.41794 -0.41220 -0.40397 -0.40342 -0.40030 -0.38957 -0.38540 -0.38232 -0.37990 -0.37540 -0.37279 -0.36980 -0.36391 -0.36165 -0.35419 -0.35023 -0.34941 -0.33362 -0.33214 -0.32588 -0.32215 -0.32166 -0.31568 -0.31121 -0.30884 -0.29774 -0.29550 -0.29107 -0.28718 -0.28619 -0.28465 -0.28163 -0.28125 -0.27964 -0.27874 -0.27325 -0.26919 -0.23756 -0.22495 -0.22400 -0.20911 -0.19738 -0.08161 -0.04600 -0.03619 -0.02596 0.01305 0.04268 0.06270 0.07286 0.07969 0.08687 0.08819 0.09100 0.09811 0.09847 0.10370 0.10717 0.11014 0.11328 0.12915 0.13403 0.13580 0.13630 0.13851 0.14071 0.14289 0.14460 0.14733 0.15089 0.15616 0.15927 0.16175 0.16355 0.16540 0.16924 0.17409 0.17798 0.18075 0.18153 0.18222 0.18500 0.18556 0.19168 0.19368 0.19534 0.19678 0.20049 0.20468 0.21146 0.21442 0.21847 0.22333 0.22872 0.23560 0.23882 0.24222 0.24541 0.24778 0.24898 0.25171 0.25704 0.26485 0.27366 0.27416 0.27618 0.27985 0.28177 0.28560 0.29334 0.29998 0.30215 0.30326 0.31006 0.31178 0.31417 0.31580 0.32570 0.32823 0.33006 0.33236 0.33596 0.33719 0.33793 0.34158 0.34496 0.35065 0.35390 0.35519 0.36822 0.36925 0.37212 0.37765 0.38196 0.38455 0.38907 0.39341 0.40065 0.40269 0.40940 0.41006 0.41243 0.41866 0.42437 0.42671 0.43208 0.43686 0.44328 0.44972 0.45064 0.45153 0.46286 0.46554 0.47970 0.48346 0.49247 0.49578 0.49701 0.49981 0.51297 0.51711 0.52309 0.53425 0.53583 0.53789 0.55106 0.56833 0.59715 0.60170 0.61561 0.62047 0.62907 0.63792 0.65134 0.65788 0.67019 0.68133 0.70187 0.71807 0.73104 0.73883 0.75858 0.77737 0.81315 0.81343 0.82336 0.84102 0.84734 0.85790 0.88103 0.88279 0.89644 0.90500 0.91017 0.92197 0.93281 0.93559 0.94148 0.95252 0.95838 0.96763 0.98340 0.98724 0.98870 0.99072 0.99974 1.00457 1.01245 1.02141 1.03402 1.04722 1.05332 1.05864 1.07057 1.07969 1.08099 1.08263 1.08526 1.08754 1.10093 1.12089 1.13324 1.13860 1.14473 1.14899 1.15290 1.15945 1.17622 1.18023 1.18694 1.19250 1.20171 1.22712 1.23085 1.23539 1.25252 1.29152 1.30545 1.35172 1.35659 1.36294 1.40716 1.45210 1.47036 1.50074 1.50502 1.69663 1.76269 1.79461 22.27312 22.33231 22.47437 22.48134 22.50620 22.54318 22.54589 22.56551 22.57294 22.58016 22.59489 22.59877 22.63340 22.63777 22.65821 22.66267 22.66704 22.67300 22.68184 22.68662 22.71497 22.72195 22.77546 22.78877 41.52609 41.55510 41.56069 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 O O O C C 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 H H -0.254052 -0.317773 -0.246964 -0.360688 -0.375790 -0.348231 -0.335096 -0.403949 -0.571007 -0.354840 -0.358824 0.514755 -0.317935 -0.693590 -0.694251 -0.384011 -0.417606 -0.418084 -0.324707 0.377295 0.359510 0.218177 -0.375710 -0.332498 -0.319625 -0.335458 0.140299 0.188840 0.188313 0.208625 0.204786 0.191377 0.191153 0.186167 0.188711 0.216496 0.216189 0.207158 0.203837 0.195206 0.194885 0.196010 0.197897 0.210952 0.210849 0.210772 0.210919 0.217229 0.209370 0.216246 0.210153 0.234407 0.233673 0.246179 0.302480 0.256241 0.251076 0.270276 0.264184 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 O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.254052 -0.317773 -0.246964 0.016465 0.037621 0.034298 0.039782 0.028735 -0.160013 0.035250 0.035084 0.514755 0.103866 -0.054670 -0.058481 -0.149604 -0.183933 -0.171905 -0.022227 0.377295 0.359510 0.218177 -0.119469 -0.081421 -0.049349 -0.071274 0.140299 0.00000 -9.24644788e-01 -1.43454737e+00 -2.34788415e-01 4.87627992e+02 -3.54359486e+00 2.52715036e+02 -1.30939915e+01 2.08318506e+01 1.68578933e+02 -0.0016 -0.0012 0.0016 1.0039 1.7916 7.0778 14.2815 14.9769 21.4518 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8362 14.6431 21.4354 25.4875 28.2975 42.1811 49.7175 53.6890 61.3898 63.9164 77.2307 93.8686 109.5631 115.4450 119.0032 129.3467 134.6462 142.4848 155.0264 162.9978 195.7345 204.3398 222.9139 228.5416 255.2572 274.9347 297.8346 309.6751 320.4624 362.4746 368.0825 396.0992 410.3896 413.4248 416.5281 441.6021 476.5412 495.5397 505.2513 525.6725 566.5385 624.2059 626.8649 647.6869 667.9544 721.8872 726.3979 727.1199 745.8716 751.6737 753.3741 754.7232 776.6370 804.7080 808.7977 826.7160 830.0681 835.4534 837.3566 854.0738 855.5240 890.1198 892.3542 895.8679 952.9776 956.3914 961.0298 971.8715 980.5199 989.9412 991.0023 996.2798 999.7946 1008.1761 1013.0956 1032.0442 1045.0695 1049.2542 1069.0140 1072.8052 1076.6760 1087.0656 1110.2082 1118.5605 1124.6802 1127.0850 1148.5427 1152.3922 1173.1355 1196.4090 1196.6113 1197.4504 1217.8325 1231.9360 1240.3341 1241.6326 1245.8532 1247.4984 1254.3644 1280.9979 1284.5851 1288.4558 1291.1355 1293.9452 1296.7570 1299.7920 1300.9083 1305.7441 1336.9461 1342.7210 1352.3372 1358.5394 1374.2327 1379.0032 1387.3342 1387.9543 1390.7601 1411.3325 1431.0789 1464.5265 1464.9889 1466.3879 1467.0203 1471.2889 1474.0458 1475.7827 1477.2312 1477.5175 1483.1341 1484.7453 1489.2580 1489.6817 1490.0668 1497.6791 1569.6769 1582.8320 1616.1188 1619.4122 1622.5214 2951.2114 2952.0141 2955.3227 2959.3429 2965.3056 2969.1727 2970.2561 2971.8536 2973.5912 2978.4804 2991.6875 2991.7114 2995.2849 3006.9389 3011.6399 3011.9909 3026.6428 3033.2012 3047.2120 3063.8407 3068.3981 3070.1253 3071.2660 3073.0861 3123.4107 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