Gaussian 09 GINC-KIMIK2076 CBGUSER 000016040 EM64L-G09RevD.01 21-Apr-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 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,13,15,10,17,11,14,7,6,9,18,20,19,12,8,4,16,3,5,1,2/E:(1,2)/CRV:12.3,14.3,15.3,16.3,18.3,22.1/rA:52OO1CCCCCC3CCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s5;s6s9;s7;s8s11;s3;s8;s5;s1s2s5;s14;s12;s17s18;s19;s20;s20;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12038.inp" -scrdir="/scratch/" chk=000016040.chk nprocshared=4 mem=3GB #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 000016040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 16 46 16 4 6 8 13 5 7 23 9 15 16 10 24 25 11 26 27 12 14 10 28 29 30 31 12 32 33 18 34 35 36 17 37 38 39 40 41 19 42 43 19 44 20 21 22 45 47 48 49 50 51 52 1.3546 0.9809 1.2218 1.5889 1.5519 1.5519 1.5505 1.5717 1.5445 1.1 1.5378 1.544 1.5108 1.5242 1.0982 1.0967 1.5227 1.0966 1.0945 1.3498 1.5234 1.5217 1.0979 1.0982 1.0941 1.0971 1.4971 1.0976 1.0978 1.4533 1.0886 1.0963 1.0957 1.5366 1.0948 1.0982 1.0956 1.0962 1.0975 1.5025 1.0941 1.0979 1.3421 1.0865 1.498 1.5257 1.5266 1.0981 1.0956 1.0957 1.0958 1.0957 1.0947 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 4 6 6 8 3 3 3 5 5 7 4 4 4 9 9 15 3 3 3 10 10 24 4 4 4 11 11 26 3 3 12 5 5 5 10 10 28 6 6 6 9 9 30 7 7 7 12 12 32 8 8 11 3 3 3 34 34 35 8 8 8 17 17 37 5 5 5 39 39 40 1 1 2 14 14 14 19 19 42 12 12 19 17 17 18 19 19 19 21 21 22 20 20 20 47 47 48 20 20 20 50 50 51 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 46 6 8 13 8 13 13 5 7 23 7 23 23 9 15 16 15 16 16 10 24 25 24 25 25 11 26 27 26 27 27 12 14 14 10 28 29 28 29 29 9 30 31 30 31 31 12 32 33 32 33 33 11 18 18 34 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 2 5 5 19 42 43 42 43 43 19 44 44 18 20 20 21 22 45 22 45 45 47 48 49 48 49 49 50 51 52 51 52 52 111.9226 109.9626 112.1557 109.4163 107.8337 109.7466 107.6726 114.5116 109.8072 106.9241 111.4716 108.26 105.3424 112.124 113.0926 110.1588 108.3777 109.8104 102.8619 114.1057 109.833 110.7032 108.4432 107.6136 105.7747 111.5952 110.4983 111.4346 109.8192 106.6503 106.6567 122.9124 118.2347 118.8441 113.2581 111.0076 109.4251 108.8699 108.2127 105.7591 111.9212 110.2727 108.7114 111.3952 108.693 105.6027 113.183 107.915 109.4429 110.3926 108.8405 106.8725 123.4257 121.4807 115.0921 113.5106 110.9731 112.0472 107.7761 104.6976 107.443 115.222 111.0045 107.8461 107.3121 108.3869 106.7269 111.7314 111.8577 111.4041 107.8342 106.5683 107.1654 124.9998 112.3846 122.6156 113.4697 107.3607 108.7286 112.159 108.3082 106.5491 122.2834 117.3871 120.3077 120.3573 117.0289 122.6055 110.3191 110.8159 109.5629 110.8788 107.6445 107.5183 112.3514 111.2284 110.2582 108.0744 107.2256 107.4951 111.3765 112.8487 109.9374 108.2766 107.3918 106.7601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 46 46 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 6 6 13 13 4 4 4 6 6 6 8 8 8 3 3 3 7 7 7 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 9 9 15 15 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 3 3 14 14 3 3 3 12 12 12 5 5 5 28 28 28 29 29 29 7 7 32 32 33 33 8 8 11 11 8 8 8 37 37 37 38 38 38 14 14 42 42 43 43 12 12 44 44 17 17 17 18 18 18 19 19 19 22 22 22 45 45 45 19 19 19 21 21 21 45 45 45 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 2 5 5 7 23 5 7 23 5 7 23 10 24 25 10 24 25 10 24 25 12 14 12 14 12 14 34 35 36 34 35 36 34 35 36 9 15 16 9 15 16 9 15 16 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 9 30 31 9 30 31 9 30 31 12 32 33 12 32 33 12 32 33 11 18 11 18 17 37 38 17 37 38 6 30 31 6 30 31 6 30 31 8 18 8 18 8 18 19 44 19 44 19 42 43 19 42 43 19 42 43 18 20 18 20 18 20 17 20 17 20 21 22 45 21 22 45 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -0.1952 179.9062 -46.6346 79.6514 -166.5485 -166.6156 -40.3295 73.4705 73.9735 -159.7404 -45.9403 51.1317 -70.8618 172.6984 173.7024 51.7089 -64.7309 -69.2771 168.7294 52.2896 10.4036 -168.5021 -110.8099 70.2843 130.831 -48.0747 -62.4967 59.0583 179.1638 58.2429 179.798 -60.0966 175.3644 -63.0806 57.0249 47.0009 169.9114 -75.6125 -78.4176 44.4929 158.9691 166.1673 -70.9222 43.554 60.0349 -62.4637 179.143 -171.9756 65.5258 -52.8675 -54.7782 -177.2769 64.3298 -50.4706 -173.3001 70.3461 -176.0062 61.1642 -55.1896 72.34 -50.4895 -166.8433 -73.7424 47.2632 167.1828 51.2225 172.2281 -67.8523 167.465 -71.5295 48.3902 -56.1241 123.9745 179.9121 0.0108 64.6989 -115.2024 -56.2113 68.3886 -176.2813 66.5429 -168.8572 -53.5271 -179.4689 -54.869 60.4611 -47.8708 -170.3383 73.7111 75.0162 -47.4512 -163.4018 -169.7823 67.7503 -48.2004 2.3126 -177.2277 -178.788 1.6717 -159.111 -36.8888 79.6942 21.9378 144.1599 -99.257 55.047 -68.9264 175.1277 179.0519 55.0785 -60.8673 -66.453 169.5736 53.6278 16.4413 -163.9916 137.5192 -42.9137 -105.4785 74.0886 -14.6912 167.0015 165.7324 -12.5748 -32.6353 -157.146 87.9493 -156.8182 78.6712 -36.2335 88.2655 -36.2451 -151.1498 21.8373 -159.1825 143.712 -37.3077 -98.9845 79.9957 1.5167 -177.4049 179.7757 0.8541 -60.4644 62.7214 -178.7982 118.491 -118.3232 0.1572 66.1146 -55.1905 -174.3433 -57.0346 -178.3396 62.5075 -174.3827 64.3123 -54.8406 51.1598 -70.8713 170.0697 174.022 51.9909 -67.0682 -68.5528 169.4161 50.3571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16381 LenP2D= 51718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00251 0.00296 0.00422 0.00459 0.00512 0.00607 0.00613 0.00669 0.00777 0.00788 0.01003 0.01121 0.01234 0.01464 0.01801 0.02000 0.02200 0.02245 0.02269 0.02911 0.03448 0.03630 0.03952 0.03986 0.04065 0.04146 0.04216 0.04306 0.04602 0.04766 0.04816 0.04868 0.04947 0.05221 0.05316 0.05379 0.05401 0.05419 0.05483 0.05516 0.05525 0.05536 0.05589 0.05603 0.05609 0.05785 0.05934 0.05972 0.06216 0.06514 0.06663 0.06857 0.07967 0.08068 0.08126 0.08192 0.08411 0.08492 0.08892 0.09171 0.09348 0.09379 0.09576 0.10638 0.11408 0.11929 0.12319 0.13790 0.14680 0.15267 0.15836 0.15846 0.15990 0.15993 0.16000 0.16000 0.16000 0.16000 0.16012 0.16014 0.16029 0.16136 0.16196 0.16322 0.16713 0.18215 0.18387 0.20236 0.20982 0.21502 0.22591 0.24179 0.24673 0.24803 0.24967 0.25185 0.25906 0.26078 0.27208 0.27531 0.27707 0.28180 0.28277 0.28840 0.29148 0.29442 0.29772 0.29866 0.30213 0.30511 0.31072 0.31636 0.32232 0.33596 0.33718 0.33841 0.33852 0.33906 0.33907 0.33916 0.33919 0.33930 0.33955 0.34014 0.34024 0.34053 0.34079 0.34101 0.34113 0.34128 0.34152 0.34161 0.34166 0.34182 0.34228 0.34237 0.34305 0.34338 0.34454 0.34724 0.35024 0.35197 0.35448 0.37398 0.46968 0.50074 0.51399 0.54901 0.91952 RFO step: Lambda=-4.36921662D-07. 1 2 3 0.00116583 0.00000113 0.00000000 0.00000128 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 2.66078 1.88138 2.36789 2.98904 2.96594 2.91727 2.95030 2.99233 2.92976 2.09566 2.93633 2.96041 2.90272 2.91768 2.09430 2.09285 2.90922 2.09256 2.08612 2.59662 2.89659 2.91543 2.08954 2.09488 2.08896 2.09295 2.87110 2.09541 2.10066 2.79153 2.08333 2.08794 2.08575 2.91861 2.09030 2.10406 2.08466 2.08529 2.08986 2.88426 2.09101 2.10385 2.58494 2.07874 2.87957 2.93589 2.93757 2.09673 2.09028 2.08836 2.09020 2.08769 2.09062 2.09068 1.89225 1.92377 1.93061 1.91899 1.89185 1.91525 1.88273 1.97840 1.92447 1.87130 1.96069 1.86158 1.86006 1.94795 1.94836 1.94956 1.90402 1.90774 1.80023 1.98308 1.89687 1.90348 1.90415 1.91648 1.85537 1.92350 1.93153 1.93202 1.90984 1.89712 1.86869 2.16883 2.06567 2.04703 1.97524 1.90637 1.88013 1.92113 1.90615 1.87157 1.93872 1.93899 1.90782 1.91260 1.90769 1.85601 1.95286 1.91873 1.91546 1.90944 1.91660 1.84782 2.13462 2.10249 2.04606 1.96060 1.92943 1.93986 1.88698 1.85729 1.88641 1.96598 1.93591 1.90093 1.90155 1.90267 1.85314 1.92683 1.94378 1.92444 1.90501 1.87243 1.88954 2.10094 1.95670 2.22237 1.94458 1.91319 1.90671 1.94473 1.89559 1.85657 2.14354 2.04870 2.09026 2.04090 2.09515 2.14537 1.94606 1.95070 1.87706 1.92787 1.88233 1.87641 1.93933 1.93992 1.92969 1.88510 1.87793 1.88974 1.93803 1.94153 1.92888 1.88472 1.89048 1.87812 -0.02061 -3.08264 -0.86964 1.34558 -2.91927 -2.96161 -0.74639 1.27195 1.24398 -2.82398 -0.80564 0.92431 -1.19907 3.06839 3.03956 0.91619 -1.09955 -1.19155 2.96826 0.95253 0.17560 -2.90220 -1.93543 1.26995 2.27500 -0.80280 -1.15133 0.95814 3.05302 0.96740 3.07687 -1.11144 3.02516 -1.14856 0.94632 0.87395 3.00993 -1.26773 -1.32210 0.81389 2.81941 2.92924 -1.21796 0.78756 1.12066 -0.99423 -3.06324 -2.93747 1.23082 -0.83819 -0.90472 -3.01961 1.19456 -0.91260 -3.05940 1.19643 -3.07383 1.06255 -0.96480 1.25281 -0.89400 -2.92135 -1.27536 0.84385 2.94189 0.88563 3.00483 -1.18031 2.91214 -1.25184 0.84620 -0.88440 2.34354 -3.04886 0.17907 1.21046 -1.84479 -0.97176 1.16205 -3.07827 1.14756 -3.00181 -0.95894 -3.10868 -0.97487 1.06800 -0.86862 -2.99399 1.26357 1.25916 -0.86620 -2.89183 -2.98880 1.16902 -0.85660 0.06126 -3.07252 3.13969 0.00591 -2.63153 -0.49485 1.53855 0.56938 2.70606 -1.54373 0.95891 -1.19014 3.06550 3.09753 0.94847 -1.07907 -1.13531 2.99882 0.97127 0.28957 -2.85960 2.42026 -0.72891 -1.84197 1.29205 -0.30990 2.87162 2.83913 -0.26254 -0.85527 -3.01605 1.23914 -3.01116 1.11125 -0.91674 1.25684 -0.90394 -2.93193 0.59442 -2.60925 2.73722 -0.46645 -1.50656 1.57297 -0.02337 -3.10095 3.07738 -0.00020 -0.97516 1.19221 -3.03535 2.10050 -2.01531 0.04031 1.08915 -1.01072 -3.10998 -1.09102 3.09229 0.99303 -3.13702 1.04630 -1.05296 1.00638 -1.09322 3.10479 -3.09928 1.08431 -1.00086 -1.04963 3.13396 1.04878 -0.00018 0.00002 0.00011 -0.00008 0.00000 0.00013 0.00002 -0.00006 -0.00005 0.00000 0.00003 -0.00003 0.00010 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 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0.00033 -0.00003 0.00001 -0.00019 -0.00001 0.00011 -0.00020 0.00038 -0.00007 -0.00004 -0.00001 0.00003 -0.00006 0.00001 -0.00004 0.00004 -0.00009 0.00001 0.00002 0.00000 -0.00005 -0.00003 0.00001 -0.00002 -0.00004 -0.00009 0.00003 -0.00004 0.00026 0.00001 -0.00016 0.00000 -0.00004 -0.00001 -0.00007 0.00001 -0.00010 -0.00012 -0.00002 0.00016 -0.00006 0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00006 0.00054 -0.00013 -0.00015 -0.00042 0.00034 -0.00007 0.00045 0.00027 0.00008 0.00012 -0.00029 -0.00030 0.00012 -0.00004 -0.00027 -0.00044 0.00030 0.00002 0.00048 -0.00017 0.00007 0.00010 0.00008 -0.00013 0.00006 -0.00018 -0.00005 -0.00007 0.00007 0.00021 0.00003 -0.00004 -0.00011 0.00017 -0.00001 -0.00007 0.00020 -0.00005 -0.00005 -0.00002 -0.00009 -0.00010 -0.00009 0.00004 -0.00001 0.00027 0.00009 -0.00004 -0.00002 0.00003 -0.00001 -0.00005 -0.00006 0.00012 -0.00006 -0.00004 -0.00013 0.00002 0.00016 -0.00002 0.00002 0.00024 -0.00014 -0.00008 -0.00019 0.00014 0.00003 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-0.00055 -0.00064 -0.00073 -0.00051 -0.00060 -0.00068 -0.00046 0.00000 -0.00008 0.00003 -0.00014 -0.00021 -0.00011 0.00006 -0.00001 0.00009 0.00032 0.00014 0.00074 0.00056 -0.00096 -0.00115 -0.00124 -0.00135 -0.00154 -0.00163 0.00026 0.00042 0.00008 0.00013 0.00029 -0.00005 0.00004 0.00020 -0.00013 -0.00024 -0.00006 -0.00021 -0.00003 -0.00027 -0.00009 0.00021 0.00029 0.00004 0.00011 0.00136 0.00152 0.00151 0.00152 0.00168 0.00167 0.00151 0.00167 0.00166 -0.00060 -0.00067 -0.00062 -0.00069 -0.00076 -0.00082 -0.00017 -0.00010 -0.00025 -0.00018 0.00021 0.00052 0.00032 0.00014 0.00045 0.00025 0.00062 0.00062 0.00063 0.00032 0.00031 0.00032 0.00053 0.00052 0.00053 -0.00091 -0.00089 -0.00085 -0.00048 -0.00046 -0.00042 -0.00070 -0.00068 -0.00064 2.66025 1.88140 2.36797 2.98882 2.96585 2.91761 2.95027 2.99234 2.92957 2.09566 2.93643 2.96021 2.90310 2.91762 2.09426 2.09284 2.90924 2.09250 2.08613 2.59657 2.89663 2.91534 2.08955 2.09490 2.08896 2.09290 2.87107 2.09542 2.10065 2.79149 2.08324 2.08797 2.08571 2.91887 2.09031 2.10391 2.08466 2.08525 2.08986 2.88419 2.09102 2.10375 2.58482 2.07873 2.87974 2.93583 2.93762 2.09673 2.09028 2.08833 2.09017 2.08765 2.09060 2.09062 1.89279 1.92364 1.93046 1.91856 1.89220 1.91518 1.88318 1.97867 1.92455 1.87142 1.96040 1.86128 1.86018 1.94791 1.94809 1.94913 1.90432 1.90776 1.80071 1.98290 1.89694 1.90358 1.90423 1.91635 1.85543 1.92332 1.93148 1.93195 1.90991 1.89733 1.86872 2.16878 2.06556 2.04720 1.97524 1.90630 1.88033 1.92108 1.90610 1.87155 1.93862 1.93889 1.90773 1.91263 1.90768 1.85628 1.95295 1.91869 1.91544 1.90947 1.91659 1.84777 2.13456 2.10261 2.04600 1.96056 1.92930 1.93989 1.88715 1.85727 1.88643 1.96622 1.93576 1.90085 1.90136 1.90281 1.85317 1.92675 1.94389 1.92465 1.90501 1.87240 1.88932 2.10103 1.95666 2.22227 1.94490 1.91315 1.90669 1.94445 1.89556 1.85661 2.14358 2.04868 2.09024 2.04104 2.09508 2.14529 1.94633 1.95075 1.87693 1.92792 1.88218 1.87629 1.93936 1.93992 1.92970 1.88509 1.87792 1.88972 1.93800 1.94144 1.92897 1.88476 1.89049 1.87808 -0.02128 -3.08276 -0.86957 1.34554 -2.91907 -2.96179 -0.74668 1.27190 1.24361 -2.82447 -0.80589 0.92473 -1.19869 3.06860 3.03994 0.91652 -1.09938 -1.19047 2.96930 0.95340 0.17551 -2.90272 -1.93548 1.26948 2.27459 -0.80364 -1.15081 0.95875 3.05358 0.96744 3.07700 -1.11136 3.02583 -1.14779 0.94704 0.87345 3.00960 -1.26791 -1.32269 0.81346 2.81914 2.92885 -1.21819 0.78749 1.12098 -0.99385 -3.06283 -2.93696 1.23140 -0.83758 -0.90465 -3.01948 1.19473 -0.91219 -3.05887 1.19692 -3.07325 1.06325 -0.96415 1.25265 -0.89403 -2.92143 -1.27192 0.84731 2.94529 0.88904 3.00827 -1.17694 2.91594 -1.24802 0.84997 -0.88425 2.34427 -3.04838 0.18014 1.21036 -1.84431 -0.97244 1.16129 -3.07881 1.14692 -3.00254 -0.95945 -3.10928 -0.97555 1.06754 -0.86863 -2.99406 1.26360 1.25903 -0.86641 -2.89193 -2.98874 1.16901 -0.85651 0.06158 -3.07238 3.14043 0.00647 -2.63249 -0.49599 1.53731 0.56803 2.70452 -1.54536 0.95918 -1.18972 3.06558 3.09766 0.94876 -1.07912 -1.13526 2.99903 0.97114 0.28933 -2.85966 2.42005 -0.72894 -1.84223 1.29196 -0.30968 2.87191 2.83917 -0.26242 -0.85391 -3.01453 1.24065 -3.00963 1.11293 -0.91507 1.25835 -0.90227 -2.93027 0.59381 -2.60992 2.73659 -0.46714 -1.50731 1.57214 -0.02354 -3.10105 3.07714 -0.00037 -0.97496 1.19273 -3.03504 2.10064 -2.01486 0.04056 1.08978 -1.01010 -3.10935 -1.09070 3.09260 0.99335 -3.13649 1.04682 -1.05243 1.00547 -1.09410 3.10394 -3.09975 1.08386 -1.00128 -1.05033 3.13328 1.04814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000024 0.007348 0.001166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.719445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 16 46 16 4 6 8 13 5 7 23 9 15 16 10 24 25 11 26 27 12 14 10 28 29 30 31 12 32 33 18 34 35 36 17 37 38 39 40 41 19 42 43 19 44 20 21 22 45 47 48 49 50 51 52 1.408 0.9956 1.253 1.5817 1.5695 1.5438 1.5612 1.5835 1.5504 1.109 1.5538 1.5666 1.5361 1.544 1.1083 1.1075 1.5395 1.1073 1.1039 1.3741 1.5328 1.5428 1.1057 1.1086 1.1054 1.1075 1.5193 1.1088 1.1116 1.4772 1.1025 1.1049 1.1037 1.5445 1.1061 1.1134 1.1032 1.1035 1.1059 1.5263 1.1065 1.1133 1.3679 1.1 1.5238 1.5536 1.5545 1.1095 1.1061 1.1051 1.1061 1.1048 1.1063 1.1063 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 4 4 4 6 6 8 3 3 3 5 5 7 4 4 4 9 9 15 3 3 3 10 10 24 4 4 4 11 11 26 3 3 12 5 5 5 10 10 28 6 6 6 9 9 30 7 7 7 12 12 32 8 8 11 3 3 3 34 34 35 8 8 8 17 17 37 5 5 5 39 39 40 1 1 2 14 14 14 19 19 42 12 12 19 17 17 18 19 19 19 21 21 22 20 20 20 47 47 48 20 20 20 50 50 51 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 46 6 8 13 8 13 13 5 7 23 7 23 23 9 15 16 15 16 16 10 24 25 24 25 25 11 26 27 26 27 27 12 14 14 10 28 29 28 29 29 9 30 31 30 31 31 12 32 33 32 33 33 11 18 18 34 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 2 5 5 19 42 43 42 43 43 19 44 44 18 20 20 21 22 45 22 45 45 47 48 49 48 49 49 50 51 52 51 52 52 108.4179 110.2238 110.6157 109.9499 108.3951 109.7355 107.8723 113.3539 110.264 107.2178 112.3395 106.6605 106.5738 111.6094 111.6328 111.7018 109.0925 109.3055 103.1457 113.622 108.6827 109.0613 109.0995 109.8059 106.3051 110.2083 110.6686 110.6967 109.426 108.697 107.068 124.2645 118.3541 117.2859 113.173 109.2272 107.7233 110.0729 109.2143 107.2333 111.0802 111.096 109.3101 109.5837 109.3026 106.3417 111.8908 109.9348 109.7478 109.4031 109.8133 105.8725 122.3047 120.4636 117.2303 112.334 110.5484 111.1461 108.1162 106.4147 108.0836 112.6426 110.9192 108.915 108.9511 109.0152 106.1771 110.3995 111.3703 110.262 109.149 107.2825 108.2625 120.3749 112.1105 127.3322 111.4165 109.6175 109.2465 111.4245 108.6092 106.3735 122.816 117.3818 119.763 116.9348 120.0433 122.9205 111.5009 111.7667 107.5475 110.4589 107.8497 107.5106 111.1154 111.1494 110.563 108.0081 107.5977 108.274 111.0407 111.2412 110.5166 107.9867 108.3167 107.6082 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 46 46 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 6 6 13 13 4 4 4 6 6 6 8 8 8 3 3 3 7 7 7 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 15 15 15 16 16 16 4 4 4 9 9 9 16 16 16 4 4 9 9 15 15 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 3 3 14 14 3 3 3 12 12 12 5 5 5 28 28 28 29 29 29 7 7 32 32 33 33 8 8 11 11 8 8 8 37 37 37 38 38 38 14 14 42 42 43 43 12 12 44 44 17 17 17 18 18 18 19 19 19 22 22 22 45 45 45 19 19 19 21 21 21 45 45 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 5 5 7 23 5 7 23 5 7 23 10 24 25 10 24 25 10 24 25 12 14 12 14 12 14 34 35 36 34 35 36 34 35 36 9 15 16 9 15 16 9 15 16 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 39 40 41 39 40 41 39 40 41 1 2 1 2 1 2 9 30 31 9 30 31 9 30 31 12 32 33 12 32 33 12 32 33 11 18 11 18 17 37 38 17 37 38 6 30 31 6 30 31 6 30 31 8 18 8 18 8 18 19 44 19 44 19 42 43 19 42 43 19 42 43 18 20 18 20 18 20 17 20 17 20 21 22 45 21 22 45 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -1.1806 -176.6221 -49.8268 77.0962 -167.2618 -169.6878 -42.7648 72.8772 71.2751 -161.8019 -46.16 52.9591 -68.7014 175.8057 174.1541 52.4936 -62.9993 -68.2706 170.0688 54.5759 10.061 -166.2841 -110.8919 72.763 130.348 -45.9971 -65.9665 54.8974 174.9249 55.4279 176.2918 -63.6807 173.3287 -65.8074 54.2201 50.0734 172.4564 -72.6357 -75.7508 46.6323 161.5401 167.8331 -69.7838 45.124 64.2094 -56.9651 -175.5108 -168.3046 70.5209 -48.0248 -51.8365 -173.0109 68.4433 -52.2883 -175.291 68.5502 -176.1174 60.8799 -55.2789 71.7806 -51.2222 -167.381 -73.0727 48.349 168.5579 50.7426 172.1643 -67.6268 166.8531 -71.7252 48.4837 -50.6723 134.2747 -174.6869 10.2601 69.3545 -105.6985 -55.6778 66.5807 -176.3717 65.7505 -171.9911 -54.9434 -178.1142 -55.8557 61.1919 -49.7684 -171.5429 72.3973 72.1447 -49.6298 -165.6896 -171.2454 66.9801 -49.0797 3.5099 -176.0422 179.8908 0.3388 -150.7753 -28.3527 88.1524 32.6231 155.0458 -88.4491 54.9417 -68.1901 175.64 177.4753 54.3434 -61.8264 -65.0484 171.8198 55.6499 16.5913 -163.843 138.6708 -41.7635 -105.5369 74.0288 -17.7557 164.5318 162.6701 -15.0424 -49.0036 -172.8071 70.9976 -172.5266 63.6698 -52.5254 72.0115 -51.792 -167.9873 34.0575 -149.4989 156.8309 -26.7255 -86.3193 90.1243 -1.3389 -177.6712 176.3211 -0.0112 -55.8728 68.3086 -173.9129 120.3497 -115.4689 2.3096 62.4039 -57.9098 -178.1888 -62.5109 177.1754 56.8964 -179.7378 59.9486 -60.3304 57.6612 -62.6367 177.8915 -177.5754 62.1267 -57.3451 -60.1394 179.5626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:21,22,13,15,10,17,11,14,7,6,9,18,20,19,12,8,4,16,3,5,1,2/E:(1,2)/CRV:12.3,14.3,15.3,16.3,18.3,22.1/rA:52OO1CCCCCC3CCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s5;s6s9;s7;s8s11;s3;s8;s5;s1s2s5;s14;s12;s17s18;s19;s20;s20;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6962100 0.1423541 0.1371727 -9.89531 -9.89306 -9.88610 -9.88398 -9.88337 -9.88316 -9.88283 -9.88012 -9.87950 -9.87928 -9.87828 -9.87456 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-0.01753 -0.09760 0.00643 0.01225 -0.01016 0.05783 -0.02257 -0.01465 0.01400 0.00544 -0.00834 0.01395 -0.01126 0.00220 0.00133 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 C 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.0327 0.9639 -0.4854 1.4937 -135.9211 -133.5878 -129.2497 -7.8205 3.7204 0.7364 -3.0016 -0.6683 3.6699 -7.8205 3.7204 0.7364 22.2594 10.0312 -27.1540 11.4004 40.2455 -25.7025 -46.1123 -2.7659 1.6701 -1.9916 -8908.5449 -1377.0067 -884.2700 -102.9751 123.1028 32.4966 -14.7251 135.6069 0.8722 -1766.0772 -1534.9554 -398.0744 -9.9844 -8.2491 30.4788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:21,22,13,15,10,17,11,14,7,6,9,18,20,19,12,8,4,16,3,5,1,2/E:(1,2)/CRV:12.3,14.3,15.3,16.3,18.3,22.1/rA:52OO1CCCCCC3CCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s5;s6s9;s7;s8s11;s3;s8;s5;s1s2s5;s14;s12;s17s18;s19;s20;s20;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6790103 0.1395518 0.1351651 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= 270 270 270 271 271 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 18528 NPrTT= 92358 LenC2= 16325 LenP2D= 51440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.64D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 270 270 271 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.727123419435 -928.838367678806 -0.111244259371 -929.183721087873 -0.345353409067 -927.949833370988 1.233887716885 -929.158022577894 -1.208189206906 -929.302984380994 -0.144961803100 -929.303112308445 -0.000127927451 -929.303412134913 -0.000299826469 -929.303423059033 -0.000010924120 -929.303617821760 -0.000194762727 -929.303623334035 -0.000005512275 -929.303619816707 0.000003517328 -929.303624852519 -0.000005035812 -929.303624964025 -0.000000111505 -929.303624967765 -0.000000003741 -929.303624967882 -0.000000000117 -929.303624967924 -0.000000000042 -929.303624967974 -0.000000000050 -929.303624968 18 9.256760536333e+02 -6.069787718357e+03 2.261313417290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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. 4.06280255e-01 3.79241782e-01 -1.90965919e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004418511 0.017402984 -0.023455106 -0.034186088 -0.040443899 -0.008356634 0.001505920 -0.000340789 -0.000940156 0.012023527 0.004011233 0.005995465 0.002059816 0.006967028 0.002087050 0.000294155 -0.000759221 0.003786498 -0.003317734 -0.001246997 -0.000058833 -0.016260643 -0.011903271 0.004302030 -0.001092316 -0.003524487 0.002182694 -0.000153190 -0.005966836 0.002511111 -0.006282926 -0.000381852 0.000955800 0.000913038 0.012461842 0.001182054 0.001949401 -0.001564207 -0.001674590 -0.003123901 0.003307504 -0.003399596 0.001724464 0.011637960 0.000259059 0.024007997 0.009625741 0.026617920 -0.010311368 0.000079117 0.004704462 -0.004769751 0.005150363 -0.000589198 0.013424571 -0.007504961 -0.006293293 0.000510485 -0.000078323 -0.000249287 0.007961776 0.001089668 0.007621929 0.008752686 0.000604550 -0.008361131 -0.002150612 0.000330332 -0.005998351 0.003843496 0.005287369 0.003461678 0.006057704 -0.005121875 -0.002282502 0.001004133 -0.002497459 0.006804757 -0.007260814 0.003860711 -0.000111859 -0.006010228 0.000947081 -0.002415903 0.003443962 0.006334907 0.003081437 -0.004693713 -0.002375844 -0.005225419 -0.000503470 -0.003246432 0.006769603 0.006074234 0.004523558 0.002373538 -0.000055714 0.006297824 -0.006670008 -0.009688905 -0.000237643 0.001540167 0.001537159 0.003464024 -0.005038572 0.005502206 -0.003725318 0.001416958 -0.005412308 -0.006204646 0.001052896 -0.001129211 -0.003528003 -0.008030707 0.002492828 0.001507378 0.005015124 0.001161902 0.002640484 -0.004489327 -0.005300907 -0.003040734 0.000559059 0.007122993 -0.003069684 -0.001472409 0.002323994 -0.002136440 0.008699783 0.003483602 0.007858712 0.000112494 -0.001600586 0.007101761 -0.000882317 -0.006292684 -0.006138137 -0.007899488 -0.001260747 -0.006357255 0.000330042 -0.002752356 0.002560918 0.005087147 0.007358762 0.000872521 0.000376791 -0.003261920 0.000939331 -0.005164385 -0.001192294 -0.006734358 0.001511787 0.007111064 0.001263773 -0.001340262 0.040443899 0.007496345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -929.321942157983 -929.321968721881 -0.000026563898 -929.321967964577 0.000000757303 -929.321968874899 -0.000000910322 -929.321968923358 -0.000000048458 -929.321968926013 -0.000000002656 -929.321968927249 -0.000000001236 -929.321968927348 -0.000000000098 -929.321968927311 0.000000000036 -929.321968927 9 9.243913054245e+02 -6.030075230648e+03 2.242157866303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805798 -18.762178 -10.030981 -9.928423 -9.910147 -9.901986 -9.899754 -9.894646 -9.891211 -9.890105 -9.889816 -9.889231 -9.889166 -9.888745 -9.888277 -9.886263 -9.883575 -9.882140 -9.880912 -9.879509 -9.879422 -9.873909 -1.012395 -0.930465 -0.780792 -0.757611 -0.728760 -0.709737 -0.698123 -0.677466 -0.650164 -0.640733 -0.609348 -0.608865 -0.603995 -0.594087 -0.555693 -0.547579 -0.538173 -0.521714 -0.503648 -0.483238 -0.459018 -0.438281 -0.429516 -0.424554 -0.411629 -0.409857 -0.404040 -0.399988 -0.391271 -0.382748 -0.378642 -0.375100 -0.365425 -0.361059 -0.355168 -0.351783 -0.347495 -0.347041 -0.339473 -0.333840 -0.328186 -0.325657 -0.322380 -0.315196 -0.309847 -0.303212 -0.301284 -0.298842 -0.295321 -0.293989 -0.291483 -0.280888 -0.274031 -0.273101 -0.268007 -0.257635 -0.247249 -0.240072 -0.235448 -0.223733 -0.162781 -0.048692 -0.037864 0.036625 0.045643 0.078833 0.082057 0.085708 0.094869 0.099246 0.105217 0.108590 0.113885 0.117094 0.119200 0.126219 0.131874 0.133984 0.136761 0.137910 0.142183 0.144159 0.145126 0.152416 0.155222 0.157684 0.158825 0.161812 0.167841 0.173384 0.177801 0.180058 0.185059 0.188441 0.190646 0.192941 0.196036 0.199549 0.202595 0.206298 0.209367 0.214162 0.217518 0.221453 0.232266 0.232335 0.236277 0.240902 0.244824 0.251047 0.257921 0.260752 0.266002 0.267892 0.279620 0.281649 0.284822 0.289833 0.295330 0.305055 0.307946 0.316596 0.319015 0.331317 0.336259 0.340656 0.343769 0.348459 0.362338 0.365366 0.373484 0.378966 0.383372 0.386823 0.389543 0.399804 0.402902 0.408934 0.419200 0.422170 0.430734 0.435898 0.447853 0.450189 0.458641 0.471128 0.472694 0.477314 0.486803 0.497480 0.500175 0.506572 0.511705 0.519339 0.533490 0.540388 0.551936 0.555887 0.562510 0.574152 0.578089 0.578999 0.585818 0.604547 0.615313 0.621404 0.629157 0.640381 0.657962 0.668667 0.680036 0.699397 0.700717 0.711673 0.742605 0.768741 0.779231 0.787221 0.807332 0.827037 0.849562 0.854829 0.879901 0.887509 0.905845 0.907396 0.916082 0.929472 0.943253 0.959140 0.962993 0.965320 0.984984 0.999559 1.004512 1.025510 1.034353 1.042745 1.052253 1.057029 1.071059 1.089830 1.100531 1.107876 1.117667 1.131571 1.134285 1.138771 1.145848 1.159123 1.166941 1.171681 1.174894 1.188869 1.195773 1.209034 1.218725 1.229564 1.244766 1.256412 1.269425 1.285256 1.301789 1.310134 1.347044 1.362500 1.364776 1.418747 1.424855 1.453354 1.461999 1.496702 1.542260 1.584566 1.690098 1.781480 22.389471 22.456665 22.531009 22.569994 22.596317 22.611676 22.625466 22.636953 22.637639 22.650472 22.670447 22.680261 22.690474 22.702150 22.716094 22.725182 22.743776 22.781542 22.793379 22.841423 41.490390 41.573507 29.115704 29.116493 15.956056 15.958219 15.958928 15.958950 15.957820 15.955540 15.955832 15.956543 15.953866 15.954529 15.956480 15.956372 15.956987 15.956426 15.957012 15.957357 15.953431 15.957032 15.957271 15.955263 2.499856 2.855930 1.323726 1.389824 1.400216 1.359726 1.381593 1.412369 1.484183 1.552647 1.393457 1.350271 1.391630 1.645704 1.404498 1.403670 1.459146 1.371963 1.557623 1.436853 1.302271 1.035405 1.251969 1.005165 1.819474 1.457632 1.310176 1.078788 1.055094 1.132526 1.094668 1.121603 1.202466 1.184708 1.137923 1.204130 1.391260 1.457347 1.108580 1.035135 1.183155 1.443222 1.204837 1.173566 1.329768 1.221144 1.442449 1.244003 1.218600 1.294830 1.211426 1.333231 1.783469 1.531415 1.568374 1.444689 1.382635 1.506541 1.247265 2.314220 1.293499 2.300021 1.451664 1.517004 1.422085 1.145053 1.103251 1.152363 1.051308 1.173730 1.353086 1.016154 1.084434 1.077124 1.084105 1.146460 1.222867 1.346163 1.372779 1.328918 1.224159 1.053933 1.158077 1.277925 1.299706 1.198532 1.296413 1.217902 1.293324 1.116368 1.196233 1.195138 1.033330 1.140089 1.208508 1.282603 1.214083 1.284508 1.387343 1.384378 1.438061 1.400564 1.481029 1.394610 1.398985 1.391865 1.480018 1.363383 1.405524 1.558517 1.319188 1.327229 1.579194 1.609732 1.520205 1.471464 1.548540 1.530919 1.663764 1.417262 1.706429 1.498177 1.517881 1.378454 1.707279 1.674896 1.561018 1.745589 2.051354 1.953930 2.024237 1.972935 1.992641 2.024731 2.086382 2.176897 1.964766 2.192947 1.936719 1.962725 2.082744 2.318133 2.335014 1.833376 2.011228 2.183012 2.266920 1.923059 2.250198 2.563021 2.397782 2.024967 2.156632 1.937930 2.050049 1.995584 2.213781 2.191005 2.136425 1.838178 1.958098 2.120109 2.429910 2.200332 2.070086 2.485616 2.069358 2.216523 2.199318 2.200350 2.329629 2.312149 2.111269 1.988962 2.547514 2.258412 2.321784 2.579504 2.269435 2.514723 2.729765 2.566369 2.628972 2.831994 2.571287 2.769887 2.788042 2.968698 2.807111 3.059264 2.935112 2.878924 2.934802 3.034872 2.980883 2.932500 2.976250 3.015350 2.703938 2.793263 3.064569 2.746597 2.676186 2.836792 2.776477 2.681320 2.687928 2.754287 2.618594 2.889029 2.645779 2.744406 2.707860 2.761626 2.767426 2.677117 2.837101 2.827024 2.737390 2.811608 2.765180 2.924674 3.043825 2.867801 2.848420 2.919214 2.818454 2.932102 2.974594 2.957879 3.127094 3.176563 3.196896 3.229117 4.818527 5.268047 57.412850 57.402246 57.414891 57.413687 57.405267 57.405327 57.400084 57.402973 57.401748 57.395553 57.404549 57.391085 57.392037 57.374596 57.383760 57.388286 57.397849 57.409267 57.401292 57.403268 105.851513 105.838917 9.243913054245D+02 PT7704.400S 2017-04-21T18:02:16.000+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 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 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13227 0.85942 0.94869 0.87741 1.23857 1.22808 1.01563 0.46393 0.43610 0.20529 1.13245 0.85920 0.97052 0.84434 1.06207 1.05472 1.29211 0.32206 0.23998 0.42853 1.17436 0.81379 0.71469 0.62114 0.85732 0.85583 0.85767 -0.03797 -0.05250 -0.05439 1.17433 0.81394 0.71380 0.67755 0.83182 0.86276 0.91698 0.01394 0.05634 0.11723 1.17430 0.81383 0.72605 0.52525 0.86682 0.87686 0.86343 -0.02440 -0.07293 -0.03613 1.17426 0.81408 0.72149 0.64580 0.88272 0.91316 0.87859 0.11528 0.21083 0.15069 1.17422 0.81409 0.71787 0.65601 0.88134 0.89993 0.90458 0.10582 0.20349 0.20432 1.17438 0.81371 0.73988 0.47738 0.87864 0.91137 0.78285 -0.09343 -0.12156 0.20279 1.17424 0.81413 0.72146 0.64311 0.92589 0.88516 0.87138 0.20125 0.09378 0.15085 1.17422 0.81416 0.72060 0.63109 0.86961 0.89030 0.92921 0.07140 0.14897 0.21897 1.17420 0.81409 0.72257 0.64672 0.88668 0.90032 0.91664 0.12685 0.17893 0.22114 1.17430 0.81379 0.74614 0.42221 0.91127 0.92226 0.79101 -0.12136 -0.12300 0.21567 1.17419 0.81417 0.72088 0.74420 0.93436 0.90705 0.89058 0.23769 0.23159 0.20440 1.17420 0.81409 0.71891 0.66444 0.86832 0.90397 0.92326 0.11793 0.20564 0.21034 1.17421 0.81420 0.72391 0.73244 0.91115 0.87478 0.93835 0.22710 0.16631 0.24758 1.17457 0.81370 0.80640 0.22174 0.79091 0.83074 0.84645 0.18205 0.14016 0.12765 1.17419 0.81408 0.71916 0.67339 0.88323 0.89709 0.92448 0.16546 0.14798 0.20511 1.17430 0.81385 0.74246 0.59467 0.92406 0.93499 0.79618 0.16657 0.22897 0.28188 1.17439 0.81388 0.75481 0.35940 0.91995 0.90573 0.75637 -0.15989 -0.28256 0.16635 1.17426 0.81405 0.72474 0.59834 0.87804 0.91469 0.85971 0.08641 0.17466 0.03109 1.17423 0.81429 0.72656 0.68648 0.91322 0.92155 0.88776 0.22069 0.22814 0.16297 1.17423 0.81428 0.72739 0.68026 0.91488 0.91115 0.89461 0.23191 0.19808 0.18097 0.51901 0.23303 0.51972 0.25433 0.52107 0.27863 0.52060 0.24826 0.52270 0.24713 0.51566 0.25701 0.51885 0.27794 0.51821 0.22855 0.51953 0.28170 0.51793 0.26112 0.51771 0.25873 0.52149 0.21715 0.51482 0.26133 0.51812 0.24004 0.51989 0.25399 0.51766 0.25981 0.51565 0.25161 0.51319 0.24241 0.51453 0.25867 0.51947 0.25427 0.51681 0.26066 0.52308 0.22780 0.52222 0.25152 0.47833 0.14331 0.51659 0.26009 0.51485 0.25555 0.51546 0.26693 0.51454 0.25358 0.51621 0.27781 0.51542 0.26504 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.405377 -0.205997 0.250062 -0.178671 0.286908 -0.506908 -0.561668 0.234006 -0.481255 -0.468534 -0.588146 0.247712 -0.859117 -0.601106 -0.810035 0.065627 -0.604178 -0.657930 0.591567 -0.255998 -0.735878 -0.727777 0.247962 0.225944 0.200294 0.231134 0.230171 0.227327 0.203206 0.253239 0.198771 0.220953 0.223568 0.261368 0.223848 0.241847 0.226114 0.222527 0.232744 0.244393 0.226799 0.226264 0.222539 0.249122 0.226262 0.378357 0.223323 0.229606 0.217610 0.231881 0.205978 0.219543 0.00000 -9.90199 -9.89975 -9.89465 -9.89121 -9.89011 -9.88982 -9.88923 -9.88917 -9.88875 -9.88828 -9.88626 -9.88358 -9.88214 -9.88091 -9.87951 -9.87942 -9.87391 -1.01239 -0.93046 -0.78079 -0.75761 -0.72876 -0.70974 -0.69812 -0.67747 -0.65016 -0.64073 -0.60935 -0.60887 -0.60400 -0.59409 -0.55569 -0.54758 -0.53817 -0.52171 -0.50365 -0.48324 -0.45902 -0.43828 -0.42952 -0.42455 -0.41163 -0.40986 -0.40404 -0.39999 -0.39127 -0.38275 -0.37864 -0.37510 -0.36542 -0.36106 -0.35517 -0.35178 -0.34749 -0.34704 -0.33947 -0.33384 -0.32819 -0.32566 -0.32238 -0.31520 -0.30985 -0.30321 -0.30128 -0.29884 -0.29532 -0.29399 -0.29148 -0.28089 -0.27403 -0.27310 -0.26801 -0.25763 -0.24725 -0.24007 -0.23545 -0.22373 -0.16278 -0.04869 -0.03786 0.03662 0.04564 0.07883 0.08206 0.08571 0.09487 0.09925 0.10522 0.10859 0.11389 0.11709 0.11920 0.12622 0.13187 0.13398 0.13676 0.13791 0.14218 0.14416 0.14513 0.15242 0.15522 0.15768 0.15883 0.16181 0.16784 0.17338 0.17780 0.18006 0.18506 0.18844 0.19065 0.19294 0.19604 0.19955 0.20259 0.20630 0.20937 0.21416 0.21752 0.22145 0.23227 0.23234 0.23628 0.24090 0.24482 0.25105 0.25792 0.26075 0.26600 0.26789 0.27962 0.28165 0.28482 0.28983 0.29533 0.30506 0.30795 0.31660 0.31902 0.33132 0.33626 0.34066 0.34377 0.34846 0.36234 0.36537 0.37348 0.37897 0.38337 0.38682 0.38954 0.39980 0.40290 0.40893 0.41920 0.42217 0.43073 0.43590 0.44785 0.45019 0.45864 0.47113 0.47269 0.47731 0.48680 0.49748 0.50018 0.50657 0.51171 0.51934 0.53349 0.54039 0.55194 0.55589 0.56251 0.57415 0.57809 0.57900 0.58582 0.60455 0.61531 0.62140 0.62916 0.64038 0.65796 0.66867 0.68004 0.69940 0.70072 0.71167 0.74260 0.76874 0.77923 0.78722 0.80733 0.82704 0.84956 0.85483 0.87990 0.88751 0.90584 0.90740 0.91608 0.92947 0.94325 0.95914 0.96299 0.96532 0.98498 0.99956 1.00451 1.02551 1.03435 1.04274 1.05225 1.05703 1.07106 1.08983 1.10053 1.10788 1.11767 1.13157 1.13429 1.13877 1.14585 1.15912 1.16694 1.17168 1.17489 1.18887 1.19577 1.20903 1.21873 1.22956 1.24477 1.25641 1.26942 1.28526 1.30179 1.31013 1.34704 1.36250 1.36478 1.41875 1.42486 1.45335 1.46200 1.49670 1.54226 1.58457 1.69010 1.78148 22.38947 22.45667 22.53101 22.56999 22.59632 22.61168 22.62547 22.63695 22.63764 22.65047 22.67045 22.68026 22.69047 22.70215 22.71609 22.72518 22.74378 22.78154 22.79338 22.84142 41.49039 41.57351 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80580 -18.76218 -10.03098 -9.92842 -9.91015 -9.90199 -9.89975 -9.89465 -9.89121 -9.89011 -9.88982 -9.88923 -9.88917 -9.88875 -9.88828 -9.88626 -9.88358 -9.88214 -9.88091 -9.87951 -9.87942 -9.87391 -1.01239 -0.93046 -0.78079 -0.75761 -0.72876 -0.70974 -0.69812 -0.67747 -0.65016 -0.64073 -0.60935 -0.60887 -0.60400 -0.59409 -0.55569 -0.54758 -0.53817 -0.52171 -0.50365 -0.48324 -0.45902 -0.43828 -0.42952 -0.42455 -0.41163 -0.40986 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29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13236 0.85935 0.95143 0.90033 1.22667 1.21939 0.99822 0.46216 0.45228 0.22459 1.13252 0.85915 0.97433 0.85619 1.04015 1.04059 1.29935 0.30401 0.27202 0.44436 1.17438 0.81377 0.71458 0.62714 0.85785 0.85507 0.85208 -0.02665 -0.03453 -0.04671 1.17435 0.81395 0.71354 0.67861 0.82642 0.86279 0.91355 0.00800 0.05217 0.11591 1.17437 0.81383 0.72320 0.55710 0.86412 0.86058 0.84991 -0.01185 -0.07058 -0.02566 1.17431 0.81410 0.72060 0.65941 0.87347 0.90644 0.87084 0.11401 0.20633 0.14137 1.17425 0.81411 0.71692 0.67190 0.87666 0.89573 0.89639 0.11655 0.20241 0.18129 1.17441 0.81373 0.74155 0.48432 0.87896 0.90258 0.77468 -0.11004 -0.12830 0.21177 1.17429 0.81415 0.72002 0.66039 0.92139 0.87716 0.86254 0.19016 0.09667 0.14527 1.17427 0.81419 0.71987 0.64458 0.86022 0.88043 0.92374 0.07142 0.14198 0.21754 1.17425 0.81412 0.72041 0.66838 0.87749 0.89105 0.90897 0.12618 0.17501 0.21938 1.17436 0.81383 0.74393 0.47164 0.89742 0.90964 0.78551 -0.12744 -0.11290 0.21603 1.17423 0.81418 0.72037 0.74534 0.92414 0.90310 0.88591 0.21607 0.22841 0.19876 1.17425 0.81411 0.71858 0.67835 0.86648 0.89793 0.90951 0.11259 0.21088 0.19564 1.17425 0.81421 0.72343 0.74047 0.90773 0.86208 0.93378 0.22676 0.16061 0.23869 1.17474 0.81366 0.80753 0.29122 0.78184 0.79199 0.82779 0.17183 0.14911 0.12448 1.17425 0.81412 0.71832 0.69090 0.87929 0.88809 0.90859 0.15857 0.16832 0.19203 1.17435 0.81391 0.74151 0.62030 0.90939 0.92435 0.79055 0.15642 0.20324 0.28501 1.17446 0.81393 0.75463 0.39177 0.90496 0.89047 0.75289 -0.16418 -0.24190 0.16543 1.17433 0.81409 0.72148 0.62892 0.86045 0.90707 0.84864 0.08641 0.17526 0.04408 1.17427 0.81432 0.72545 0.69473 0.90263 0.91518 0.88034 0.20885 0.22604 0.16863 1.17428 0.81432 0.72640 0.68906 0.90764 0.90375 0.88403 0.21783 0.20238 0.18065 0.51456 0.23668 0.51523 0.26739 0.51635 0.28671 0.51554 0.26235 0.51829 0.25848 0.51223 0.26388 0.51454 0.28615 0.51385 0.24839 0.51432 0.28766 0.51308 0.27020 0.51169 0.26925 0.51645 0.23495 0.51074 0.26289 0.51490 0.25247 0.51548 0.26920 0.50929 0.27456 0.51192 0.26105 0.50970 0.24808 0.51069 0.26218 0.51436 0.27215 0.50839 0.28054 0.51677 0.24863 0.51727 0.26816 0.47350 0.15074 0.51215 0.27165 0.51111 0.26330 0.51095 0.27529 0.51112 0.26058 0.51164 0.28400 0.51094 0.27587 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.426786 -0.222669 0.213020 -0.159291 0.264985 -0.480878 -0.546210 0.256340 -0.462035 -0.448259 -0.575230 0.227978 -0.810510 -0.578319 -0.782039 0.065827 -0.592464 -0.619029 0.557553 -0.260739 -0.710443 -0.700331 0.248765 0.217380 0.196942 0.222117 0.223227 0.223889 0.199310 0.237763 0.198028 0.216713 0.219059 0.248597 0.226365 0.232632 0.215320 0.216151 0.227029 0.242220 0.227138 0.213494 0.211071 0.234594 0.214574 0.375757 0.216200 0.225585 0.213760 0.228298 0.204366 0.213183 0.00000 4.92892234e-01 3.87879579e-01 -1.17311534e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2528 0.9859 -0.0298 1.5945 -138.8246 -133.4103 -130.6346 -7.8322 1.9388 0.8504 -4.5348 0.8795 3.6553 -7.8322 1.9388 0.8504 45.6873 11.5385 -24.7016 8.1026 42.7659 -17.4682 -42.7315 -2.9533 1.2996 -2.7098 -9171.6609 -1380.4218 -931.9272 -141.5417 78.8949 16.7023 -20.1714 130.9799 0.1693 -1793.7625 -1587.0389 -407.1586 -13.6870 -7.3515 31.3373 0 -929.3219689 3.941E-9 4.354E-5 -3.3714804,0.6538755,2.717605,-5.8230433,1.4414289,0.6322881 C01 [X(C20H30O2)] 0.4928922 0.3878796 -0.0117312 @ -0.000035341 -0.000093513 0.000180770 -0.000075170 -0.000079863 0.000011166 -0.000018455 -0.000037214 0.000003864 0.000110327 -0.000063660 -0.000008358 -0.000074819 0.000131976 0.000078741 -0.000012707 0.000006891 0.000010732 -0.000055078 0.000005256 0.000033788 0.000063638 0.000095407 -0.000048315 0.000040291 -0.000033876 0.000025347 -0.000032566 -0.000030936 0.000005644 -0.000003088 -0.000051078 -0.000001151 0.000020593 -0.000005281 -0.000015075 -0.000107665 -0.000017925 -0.000019447 0.000018330 -0.000015045 -0.000019698 0.000084285 -0.000024125 -0.000018763 0.000142091 0.000093788 -0.000270355 0.000000620 0.000021182 0.000068830 0.000023623 -0.000019793 -0.000011139 -0.000085420 0.000013076 -0.000027216 0.000016979 -0.000027035 0.000058239 0.000028691 0.000021819 0.000000353 0.000045507 0.000012835 -0.000043790 -0.000033235 -0.000004207 0.000000011 -0.000008087 -0.000010743 -0.000016077 -0.000000070 -0.000005737 0.000000446 -0.000009906 -0.000003430 -0.000020250 -0.000039319 -0.000006958 0.000009076 -0.000007040 -0.000004690 -0.000010842 -0.000000314 -0.000011215 0.000005942 0.000007898 0.000014893 -0.000026683 0.000010704 0.000012618 -0.000013410 -0.000002602 0.000012257 0.000009444 0.000012163 0.000002234 0.000005140 0.000005316 0.000012244 0.000002430 0.000012449 0.000016851 -0.000001602 -0.000030123 0.000018653 -0.000006267 0.000011130 -0.000000639 0.000025873 -0.000022362 0.000011255 0.000036523 0.000017123 0.000006131 0.000002508 -0.000032324 -0.000006903 -0.000000804 -0.000001725 0.000025203 0.000003207 0.000012082 0.000010108 -0.000009800 0.000008066 0.000001038 -0.000023607 0.000002553 0.000001253 0.000022063 0.000004830 0.000004924 0.000009308 0.000005807 0.000008082 -0.000038864 0.000001014 -0.000001841 0.000004977 -0.000000985 -0.000008831 -0.000000739 -0.000010032 -0.000002542 0.000009104 0.000003974 0.000002712 0.000015977 0.000005707 0.000010333 0.000010625 -0.000017360 -0.000005939 0.000002123 272.21279999999985 AuxInfo=1/0/N:21,22,13,15,10,17,11,14,7,6,9,18,20,19,12,8,4,16,3,5,1,2/E:(1,2)/CRV:12.3,14.3,15.3,16.3,18.3,22.1/rA:52OO1CCCCCC3CCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s5;s6s9;s7;s8s11;s3;s8;s5;s1s2s5;s14;s12;s17s18;s19;s20;s20;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000016040 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,13,15,10,17,11,14,7,6,9,18,20,19,12,8,4,16,3,5,1,2/E:(1,2)/CRV:12.3,14.3,15.3,16.3,18.3,22.1/rA:52OO1CCCCCC3CCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s5;s6s9;s7;s8s11;s3;s8;s5;s1s2s5;s14;s12;s17s18;s19;s20;s20;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18881.inp" -scrdir="/scratch/" chk=000016040-Freq.chk nprocshared=4 mem=3GB #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 000016040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000560 0.000103 0.059054 0.022318 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.559887e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1934.2041447355 280 648 280 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H30O2 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,13,15,10,17,11,14,7,6,9,18,20,19,12,8,4,16,3,5,1,2/E:(1,2)/CRV:12.3,14.3,15.3,16.3,18.3,22.1/rA:52OO1CCCCCC3CCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s5;s6s9;s7;s8s11;s3;s8;s5;s1s2s5;s14;s12;s17s18;s19;s20;s20;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s20;s1;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6790103 0.1395518 0.1351651 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= 18528 NPrTT= 92358 LenC2= 16325 LenP2D= 51440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.64D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 270 271 271 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.779599093761 -928.866471673500 -0.086872579740 -929.184322467218 -0.317850793717 -927.630266867136 1.554055600082 -929.130371389490 -1.500104522354 -929.321020538452 -0.190649148962 -929.321241828885 -0.000221290433 -929.321877066568 -0.000635237683 -929.321894110308 -0.000017043741 -929.321979251482 -0.000085141174 -929.321983284639 -0.000004033157 -929.321980341441 0.000002943198 -929.321986223991 -0.000005882549 -929.321986427617 -0.000000203627 -929.321986434267 -0.000000006650 -929.321986434492 -0.000000000225 -929.321986434575 -0.000000000083 -929.321986434570 0.000000000005 -929.321986435 18 9.243911671740e+02 -6.030075136985e+03 2.242157838641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652380 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= 780000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.50D+02 1.24D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.17D+02 3.05D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.28D-01 3.99D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.52D-05 3.99D-04. 73 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.63D-09 7.00D-06. 4 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.98D-13 3.26D-08. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.33D-15 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 704 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.159 -2.840 200.708 -2.502 1.761 174.156 409.772 -22.762 384.949 -4.038 14.050 306.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10424.800S 2017-04-21T18:45:58.000+02:00 -18.80579 -18.76217 -10.03097 -9.92843 -9.91015 -9.90198 -9.89976 -9.89465 -9.89121 -9.89010 -9.88981 -9.88923 -9.88917 -9.88874 -9.88829 -9.88626 -9.88360 -9.88216 -9.88092 -9.87951 -9.87942 -9.87391 -1.01239 -0.93046 -0.78080 -0.75761 -0.72876 -0.70974 -0.69812 -0.67747 -0.65017 -0.64073 -0.60935 -0.60886 -0.60400 -0.59409 -0.55569 -0.54758 -0.53817 -0.52171 -0.50365 -0.48324 -0.45902 -0.43830 -0.42951 -0.42455 -0.41163 -0.40985 -0.40404 -0.39999 -0.39127 -0.38276 -0.37864 -0.37510 -0.36542 -0.36106 -0.35517 -0.35179 -0.34749 -0.34704 -0.33947 -0.33384 -0.32818 -0.32565 -0.32238 -0.31520 -0.30985 -0.30321 -0.30128 -0.29884 -0.29532 -0.29399 -0.29148 -0.28089 -0.27403 -0.27310 -0.26801 -0.25763 -0.24725 -0.24008 -0.23545 -0.22373 -0.16278 -0.04868 -0.03787 0.03662 0.04564 0.07883 0.08206 0.08571 0.09487 0.09925 0.10521 0.10858 0.11388 0.11709 0.11919 0.12622 0.13187 0.13398 0.13676 0.13791 0.14218 0.14415 0.14512 0.15241 0.15522 0.15768 0.15882 0.16181 0.16784 0.17338 0.17780 0.18005 0.18506 0.18844 0.19065 0.19294 0.19603 0.19955 0.20259 0.20629 0.20936 0.21416 0.21752 0.22145 0.23226 0.23233 0.23627 0.24089 0.24482 0.25104 0.25792 0.26075 0.26600 0.26789 0.27963 0.28164 0.28481 0.28983 0.29532 0.30504 0.30795 0.31661 0.31901 0.33132 0.33626 0.34066 0.34377 0.34846 0.36234 0.36537 0.37349 0.37897 0.38337 0.38681 0.38956 0.39981 0.40290 0.40894 0.41920 0.42218 0.43074 0.43589 0.44786 0.45018 0.45864 0.47113 0.47269 0.47731 0.48680 0.49748 0.50018 0.50655 0.51170 0.51930 0.53351 0.54039 0.55192 0.55588 0.56250 0.57415 0.57807 0.57900 0.58581 0.60454 0.61533 0.62140 0.62915 0.64039 0.65798 0.66866 0.68002 0.69943 0.70069 0.71168 0.74259 0.76875 0.77924 0.78723 0.80733 0.82703 0.84951 0.85483 0.87990 0.88750 0.90583 0.90738 0.91607 0.92946 0.94324 0.95914 0.96299 0.96531 0.98499 0.99957 1.00451 1.02551 1.03436 1.04274 1.05225 1.05702 1.07107 1.08983 1.10054 1.10788 1.11767 1.13157 1.13429 1.13876 1.14585 1.15913 1.16694 1.17168 1.17489 1.18886 1.19577 1.20902 1.21870 1.22956 1.24476 1.25641 1.26943 1.28526 1.30180 1.31013 1.34705 1.36250 1.36476 1.41874 1.42485 1.45336 1.46199 1.49670 1.54224 1.58458 1.69010 1.78149 22.38947 22.45667 22.53101 22.56999 22.59632 22.61167 22.62547 22.63695 22.63764 22.65047 22.67044 22.68026 22.69047 22.70214 22.71610 22.72518 22.74377 22.78154 22.79338 22.84143 41.49039 41.57351 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.426796 -0.222701 0.213178 -0.159329 0.264589 -0.480965 -0.546192 0.256299 -0.461428 -0.448552 -0.575214 0.228056 -0.810574 -0.578389 -0.782064 0.065981 -0.592628 -0.618962 0.557673 -0.260639 -0.710500 -0.700405 0.248713 0.217372 0.196962 0.222114 0.223235 0.223804 0.199246 0.237826 0.198071 0.216696 0.219035 0.248598 0.226350 0.232608 0.215316 0.216159 0.227058 0.242241 0.227160 0.213504 0.211115 0.234594 0.214580 0.375758 0.216198 0.225597 0.213763 0.228312 0.204379 0.213193 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 O O C C C C C C C C C C C C C C C C C C C C -0.051037 -0.222701 0.213178 0.089384 0.264589 -0.066631 -0.100842 0.256299 -0.038378 -0.012655 -0.139483 0.228056 -0.103018 -0.146913 -0.085605 0.065981 -0.168008 -0.384368 0.557673 -0.046059 -0.054942 -0.054520 0.00000 -4.90348284e-01 3.88647708e-01 4.13917976e-02 2.80158750e+02 -2.83966350e+00 2.00707613e+02 -2.50217446e+00 1.76060686e+00 1.74155614e+02 -10.0912 -6.6499 -0.0002 0.0002 0.0006 7.4813 31.4371 47.7475 73.6591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3512 47.7164 73.6505 84.7783 89.1712 108.5674 126.6157 154.8470 162.8059 200.1005 206.9226 215.4907 227.7596 231.4749 243.0479 246.4929 266.7257 271.5865 290.5378 292.6397 301.5136 313.0877 323.1926 345.9188 353.9234 386.3291 414.7049 429.8043 452.1053 454.9414 462.7104 506.9420 514.4694 540.5921 550.7588 570.5506 586.6527 599.6097 621.8905 639.5155 678.4170 710.7106 730.1844 761.0862 781.4792 819.6060 843.4565 854.6649 865.3499 882.6514 893.1971 902.8733 910.8207 916.7999 951.3291 954.4936 962.8997 968.2243 982.3930 995.4308 1009.9394 1025.6362 1030.2182 1037.6892 1044.6670 1065.4614 1071.3140 1083.3005 1087.6059 1101.1017 1109.9860 1130.5046 1149.2489 1153.0656 1157.8309 1169.2506 1186.3711 1191.0707 1204.3049 1215.5149 1225.1456 1231.0105 1239.7229 1264.6664 1268.1132 1291.3049 1294.7643 1305.5660 1307.8250 1313.8542 1319.9238 1327.2927 1336.3877 1341.1152 1345.7826 1353.8315 1370.5228 1371.9848 1383.3113 1390.0405 1390.3209 1392.6657 1448.3381 1451.6797 1453.8135 1457.6370 1461.1113 1467.4636 1467.6055 1471.4606 1474.2417 1478.7286 1479.7286 1485.1647 1487.3956 1490.2554 1501.0566 1620.3854 1636.8434 1664.1513 2924.7527 2935.6756 2943.2453 2971.2378 2971.3000 2973.9049 2975.1403 2979.7992 2983.2350 2986.1936 2990.1308 2991.1611 2994.1671 3005.5747 3021.6785 3024.0307 3027.4912 3042.6516 3055.5850 3059.8776 3062.7968 3069.9509 3074.4080 3077.5870 3079.4721 3079.5928 3085.0026 3093.4082 3100.4483 3511.2987 4.0108 2.7706 3.7924 5.8834 4.2976 4.0726 3.1422 3.0624 2.8292 1.2546 1.9163 2.0839 1.9152 1.4968 2.0833 1.4641 2.5387 1.5479 2.1393 2.4732 2.4891 1.7886 2.3349 3.5135 2.2454 3.1642 2.9820 2.5094 3.5052 3.0434 2.8668 3.0139 3.7071 2.4935 2.7736 2.3606 1.5851 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