Gaussian 09 GINC-KIMIK2098 CBGUSER 000152435 EM64L-G09RevD.01 2-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 260.20209999999986 0 1 AuxInfo=1/0/N:21,10,11,20,19,17,16,15,14,13,12,9,7,6,5,4,8,18,3,1,2/E:(2,3)/CRV:18.3,21.1/rA:59OO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s7;s3;s3;s9;s12;s13;s14;s15;s16;s1s2s8;s17;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12827.inp" -scrdir="/scratch/" chk=000152435.chk nprocshared=8 mem=21GB #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 000152435 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 18 59 18 4 8 10 11 5 22 23 6 24 25 7 26 27 9 28 29 18 30 31 12 32 33 34 35 36 37 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 19 50 51 20 52 53 21 54 55 56 57 58 1.3555 0.9808 1.2228 1.5602 1.5475 1.5445 1.5395 1.5351 1.0984 1.0985 1.5337 1.0945 1.0955 1.5303 1.0972 1.0972 1.5305 1.0967 1.0966 1.5103 1.0962 1.0976 1.5304 1.0968 1.0969 1.0958 1.0962 1.095 1.0949 1.0954 1.096 1.53 1.0967 1.0967 1.5318 1.097 1.0971 1.532 1.0974 1.0974 1.532 1.0973 1.0972 1.5316 1.0973 1.0974 1.5302 1.0969 1.0971 1.5291 1.0966 1.0967 1.5205 1.0961 1.0963 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 18 4 4 4 8 8 10 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 7 7 26 6 6 6 9 9 28 3 3 3 18 18 30 7 7 7 12 12 32 3 3 3 34 34 35 3 3 3 37 37 38 9 9 9 13 13 40 12 12 12 14 14 42 13 13 13 15 15 44 14 14 14 16 16 46 15 15 15 17 17 48 16 16 16 19 19 50 1 1 2 17 17 17 20 20 52 19 19 19 21 21 54 20 20 20 56 56 57 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 59 8 10 11 10 11 11 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 9 28 29 28 29 29 18 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 48 49 48 49 49 19 50 51 50 51 51 2 8 8 20 52 53 52 53 53 21 54 55 54 55 55 56 57 58 57 58 58 111.9323 110.022 107.0672 110.2223 110.2757 110.7557 108.4155 115.9203 109.2221 108.6962 108.4353 108.0717 106.0485 113.1585 110.3354 109.6932 107.5517 108.7282 107.1732 113.541 109.0207 108.889 109.2679 109.1449 106.7548 111.2179 109.4048 109.5585 109.6788 109.6992 107.1933 114.8004 111.3319 110.6303 106.8078 107.1724 105.5804 111.315 109.6375 109.4974 109.6355 109.5021 107.1601 111.143 111.0361 111.8164 107.7097 107.8574 107.076 111.568 111.5972 111.0219 107.474 107.8058 107.159 111.226 109.6497 109.7148 109.4034 109.5824 107.1752 113.409 109.2919 109.3953 108.9355 108.84 106.7529 115.6855 108.6077 108.8023 108.5207 108.4963 106.3341 115.6239 108.7635 108.4785 108.5194 108.73 106.3364 115.6773 108.6559 108.3709 108.8639 108.5456 106.3324 113.4024 108.8775 108.9196 109.4587 109.2136 106.7531 123.9194 111.2545 124.8251 111.2153 109.5849 109.4092 109.6883 109.6917 107.162 111.4857 109.8579 109.8816 109.2212 109.0614 107.2314 110.9854 111.0097 110.2609 108.3176 108.0849 108.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 59 8 8 8 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 10 10 10 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 3 3 30 30 31 31 7 7 7 32 32 32 33 33 33 9 9 9 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 16 16 16 50 50 50 51 51 51 17 17 17 52 52 52 53 53 53 19 19 19 54 54 54 55 55 55 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 2 8 5 22 23 5 22 23 5 22 23 18 30 31 18 30 31 18 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 9 28 29 9 28 29 9 28 29 12 32 33 12 32 33 12 32 33 1 2 1 2 1 2 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 19 50 51 19 50 51 19 50 51 20 52 53 20 52 53 20 52 53 21 54 55 21 54 55 21 54 55 56 57 58 56 57 58 56 57 58 0.0092 179.6774 -57.897 179.2953 64.0131 -177.7449 59.4474 -55.8347 64.5279 -58.2798 -173.562 -177.8906 60.6148 -56.4583 -60.01 178.4954 61.4223 60.0002 -61.4944 -178.5675 64.1721 -55.7069 -175.2337 -55.513 -175.392 65.0812 -176.925 63.196 -56.3308 -69.2121 170.5402 51.0641 52.7799 -67.4678 173.0561 173.8962 53.6484 -65.8277 177.9095 57.3572 -60.4889 -58.8699 -179.4222 62.7317 55.6682 -64.8841 177.2698 178.65 -59.2826 56.8363 -59.2284 62.839 178.9579 56.5075 178.5749 -65.3062 -179.557 -58.2418 58.9991 58.513 179.8282 -62.9309 -57.8859 63.4293 -179.3297 178.6886 -59.8307 57.47 57.5337 179.0145 -63.6849 -59.9498 61.531 178.8316 -94.1267 85.538 29.8037 -150.5316 142.5725 -37.7628 -178.662 -57.5231 59.9304 59.8561 -179.005 -61.5515 -57.4461 63.6928 -178.8537 179.0629 -59.1891 57.3625 57.7797 179.5278 -63.9207 -59.4523 62.2958 178.8473 179.1458 -58.5883 56.7594 57.1988 179.4647 -65.1876 -58.844 63.4219 178.7696 177.7351 55.3923 -59.8684 55.4229 -66.9199 177.8194 -59.7162 177.941 62.6803 176.9349 -60.3157 54.8263 -60.5926 62.1567 177.2988 54.6721 177.4215 -67.4364 -178.0134 59.8723 -56.1827 59.3472 -62.767 -178.8221 -55.998 -178.1122 65.8327 -179.7743 58.7794 -58.4415 -57.984 -179.4303 63.3487 58.5592 -62.8871 179.8919 178.6935 -60.0861 57.6585 -59.9207 61.2997 179.0443 57.526 178.7464 -63.509 60.1999 -60.3239 179.9354 -61.3907 178.0856 58.3449 -178.2877 61.1886 -58.5521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 341 354 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= 20503 NPrTT= 100236 LenC2= 13214 LenP2D= 40260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.02D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 341 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00189 0.00253 0.00300 0.00317 0.00328 0.00341 0.00345 0.00349 0.00354 0.00363 0.00366 0.00368 0.00379 0.00404 0.00439 0.00495 0.00500 0.02262 0.03277 0.03432 0.03435 0.03442 0.03445 0.03449 0.03450 0.03454 0.03457 0.03463 0.03510 0.03545 0.03773 0.04126 0.04306 0.04636 0.04711 0.04788 0.04794 0.04795 0.04797 0.04805 0.04805 0.04808 0.04810 0.04815 0.04817 0.04871 0.04923 0.05236 0.05312 0.05341 0.05400 0.05514 0.05539 0.05551 0.05620 0.05718 0.08272 0.08429 0.08449 0.08454 0.08455 0.08457 0.08462 0.08465 0.08466 0.08469 0.08476 0.08477 0.09029 0.09111 0.12169 0.12275 0.12278 0.12292 0.12295 0.12297 0.12301 0.12303 0.12304 0.12306 0.12308 0.12365 0.12679 0.12777 0.14775 0.15162 0.15600 0.15933 0.15975 0.15997 0.16000 0.16003 0.16011 0.16055 0.16220 0.16276 0.21245 0.21803 0.21900 0.21905 0.21908 0.21909 0.21910 0.21910 0.21911 0.21932 0.22203 0.22591 0.23004 0.23782 0.24764 0.25044 0.26490 0.27570 0.28498 0.28572 0.29094 0.29119 0.29232 0.29246 0.29269 0.29275 0.29381 0.29387 0.29412 0.29429 0.29500 0.29919 0.30853 0.31662 0.33857 0.33886 0.33926 0.33958 0.33972 0.33977 0.33984 0.33988 0.33990 0.33998 0.34001 0.34008 0.34012 0.34018 0.34031 0.34038 0.34040 0.34047 0.34051 0.34056 0.34058 0.34064 0.34083 0.34094 0.34109 0.34118 0.34132 0.34169 0.34204 0.34218 0.34254 0.34279 0.34299 0.34337 0.34380 0.34507 0.35874 0.46389 0.51341 0.91756 RFO step: Lambda=-4.32399399D-08. 1 2 3 0.00171706 0.00000164 0.00000000 0.00000128 0.00000004 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 2.66103 1.88337 2.36757 2.95663 2.97566 2.93296 2.93156 2.92127 2.09838 2.09970 2.92276 2.09598 2.09406 2.92009 2.09837 2.09820 2.92026 2.09797 2.09836 2.85811 2.08191 2.09013 2.92036 2.09824 2.09819 2.09144 2.09046 2.08523 2.08685 2.08934 2.09035 2.92014 2.09810 2.09839 2.92039 2.09824 2.09825 2.92012 2.09816 2.09839 2.92044 2.09829 2.09826 2.92036 2.09819 2.09836 2.92048 2.09838 2.09833 2.92120 2.09842 2.09831 2.91803 2.09636 2.09642 2.09113 2.09110 2.08950 1.89982 1.88824 1.88611 1.93453 1.91640 1.92619 1.91180 2.04911 1.87306 1.89067 1.89051 1.90038 1.85028 1.95926 1.92990 1.91781 1.89411 1.90201 1.85769 1.97669 1.90674 1.90825 1.90682 1.90793 1.85335 1.97909 1.90765 1.90625 1.90779 1.90544 1.85342 1.98436 1.91586 1.88788 1.89080 1.88167 1.90168 1.97775 1.90589 1.90852 1.90641 1.90747 1.85369 1.93703 1.92234 1.94814 1.88265 1.87872 1.89290 1.95411 1.93745 1.92307 1.87867 1.88900 1.87902 1.97981 1.90736 1.90575 1.90750 1.90574 1.85342 1.97814 1.90598 1.90825 1.90645 1.90723 1.85365 1.97976 1.90724 1.90580 1.90727 1.90609 1.85343 1.97848 1.90794 1.90618 1.90704 1.90649 1.85355 1.97946 1.90722 1.90609 1.90706 1.90640 1.85339 1.97903 1.90759 1.90631 1.90672 1.90648 1.85352 2.11228 1.94594 2.22492 1.97901 1.90762 1.90837 1.90554 1.90574 1.85336 1.97243 1.90468 1.90522 1.91199 1.91174 1.85401 1.93667 1.93668 1.94744 1.87747 1.88151 1.88127 -0.01153 3.12112 -1.17868 2.97214 0.98142 3.03048 0.89812 -1.09260 0.93542 -1.19694 3.09552 3.06127 0.94034 -1.13259 -1.16721 2.99504 0.92211 0.94201 -1.17892 3.03134 0.94982 -1.13387 3.04558 -1.10620 3.09329 0.98955 3.05910 0.97541 -1.12833 -1.20395 2.97921 0.89931 0.88761 -1.21242 2.99086 2.99957 0.89955 -1.18035 3.11906 1.00106 -1.04454 -1.04077 3.12441 1.07881 0.96387 -1.15413 3.08345 3.13254 -1.02100 1.00037 -1.01225 1.11739 3.13876 1.00394 3.13358 -1.12823 3.11741 -1.03258 0.98827 0.98781 3.12101 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0.00012 0.00009 -0.00061 -0.00061 -0.00061 -0.00060 -0.00060 -0.00059 -0.00073 -0.00073 -0.00073 -0.00073 -0.00070 -0.00075 -0.00060 -0.00057 -0.00062 -0.00073 -0.00070 -0.00075 -0.00064 -0.00059 -0.00062 -0.00058 -0.00053 -0.00057 -0.00061 -0.00056 -0.00060 -0.00045 -0.00046 -0.00049 -0.00047 -0.00048 -0.00051 -0.00047 -0.00048 -0.00050 -0.00014 -0.00008 -0.00011 -0.00010 -0.00004 -0.00007 -0.00010 -0.00004 -0.00007 -0.00142 -0.00144 -0.00145 -0.00147 -0.00144 -0.00146 -0.00014 -0.00015 -0.00016 -0.00017 -0.00019 -0.00020 -0.00014 -0.00015 -0.00017 -0.00024 -0.00021 -0.00020 -0.00021 -0.00019 -0.00017 -0.00019 -0.00017 -0.00015 -0.00014 -0.00016 -0.00014 -0.00016 -0.00019 -0.00017 -0.00013 -0.00016 -0.00014 -0.00008 -0.00006 -0.00009 -0.00005 -0.00003 -0.00005 -0.00006 -0.00004 -0.00006 -0.00009 -0.00007 -0.00007 -0.00010 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00046 -0.00048 -0.00046 -0.00046 -0.00048 -0.00045 -0.00048 -0.00050 -0.00048 -0.00024 -0.00026 -0.00024 -0.00025 -0.00027 -0.00025 -0.00023 -0.00025 -0.00024 0.00009 0.00011 0.00011 0.00012 0.00014 0.00014 0.00011 0.00013 0.00013 0.00006 0.00005 0.00006 0.00002 0.00002 0.00002 0.00005 0.00004 0.00005 2.66117 1.88336 2.36755 2.95670 2.97569 2.93287 2.93153 2.92127 2.09837 2.09968 2.92275 2.09595 2.09404 2.92005 2.09835 2.09819 2.92021 2.09795 2.09834 2.85789 2.08188 2.09014 2.92031 2.09822 2.09818 2.09143 2.09046 2.08521 2.08684 2.08934 2.09033 2.92009 2.09809 2.09837 2.92036 2.09822 2.09824 2.92010 2.09814 2.09837 2.92042 2.09827 2.09823 2.92034 2.09817 2.09834 2.92043 2.09836 2.09831 2.92116 2.09841 2.09830 2.91800 2.09634 2.09641 2.09111 2.09108 2.08948 1.89966 1.88823 1.88612 1.93473 1.91640 1.92603 1.91177 2.04923 1.87313 1.89062 1.89046 1.90035 1.85021 1.95927 1.92998 1.91778 1.89403 1.90200 1.85770 1.97674 1.90671 1.90823 1.90684 1.90791 1.85334 1.97908 1.90761 1.90628 1.90781 1.90545 1.85340 1.98438 1.91579 1.88782 1.89088 1.88179 1.90159 1.97776 1.90589 1.90854 1.90645 1.90744 1.85366 1.93705 1.92237 1.94815 1.88262 1.87868 1.89290 1.95414 1.93746 1.92315 1.87865 1.88894 1.87897 1.97980 1.90735 1.90579 1.90750 1.90575 1.85340 1.97815 1.90599 1.90827 1.90646 1.90718 1.85365 1.97975 1.90722 1.90583 1.90727 1.90608 1.85344 1.97850 1.90794 1.90616 1.90701 1.90649 1.85358 1.97945 1.90720 1.90608 1.90709 1.90639 1.85340 1.97903 1.90756 1.90630 1.90674 1.90649 1.85352 2.11224 1.94594 2.22496 1.97900 1.90764 1.90835 1.90554 1.90575 1.85334 1.97242 1.90470 1.90523 1.91199 1.91173 1.85400 1.93668 1.93670 1.94745 1.87746 1.88150 1.88125 -0.01144 3.12120 -1.17945 2.97131 0.98066 3.02972 0.89730 -1.09335 0.93457 -1.19785 3.09468 3.06098 0.93998 -1.13276 -1.16750 2.99469 0.92195 0.94158 -1.17942 3.03102 0.94970 -1.13399 3.04543 -1.10632 3.09318 0.98941 3.05921 0.97553 -1.12824 -1.20456 2.97860 0.89870 0.88701 -1.21302 2.99027 2.99885 0.89882 -1.18108 3.11834 1.00036 -1.04529 -1.04137 3.12384 1.07819 0.96315 -1.15483 3.08271 3.13190 -1.02160 0.99974 -1.01283 1.11686 3.13820 1.00333 3.13302 -1.12883 3.11696 -1.03304 0.98778 0.98734 3.12053 -1.14183 -1.03389 1.09929 3.12012 3.14115 -1.01276 1.00868 1.00808 3.13735 -1.12440 -1.01240 1.11688 3.13831 -1.84514 1.28678 0.28966 -2.86160 2.34518 -0.80608 3.11993 -1.03017 0.99024 0.99097 3.12405 -1.13873 -1.03017 1.10292 3.12333 -3.14077 -1.01114 1.01019 1.00941 3.13904 -1.12281 -1.01105 1.11858 3.13991 3.12541 -1.02511 0.99529 0.99603 3.12870 -1.13408 -1.02494 1.10772 3.12813 -3.13951 1.01168 -1.00948 1.01104 -1.12096 3.14107 -1.00953 -3.14153 1.12050 3.13076 -1.02021 1.00027 -1.01990 1.11231 3.13279 1.00092 3.13313 -1.12957 -3.13899 1.01245 -1.00850 1.01192 -1.11983 -3.14077 -1.00867 -3.14042 1.12182 3.13548 1.00524 -1.01668 -1.01550 3.13744 1.11552 1.00509 -1.12515 3.13611 -3.13990 -1.00799 1.01135 -1.00849 1.12342 -3.14043 1.01082 -3.14046 -1.12112 1.04094 -1.04539 3.13952 -1.08688 3.10998 1.01170 -3.11395 1.08291 -1.01537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.008987 0.001717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.675970e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 18 59 18 4 8 10 11 5 22 23 6 24 25 7 26 27 9 28 29 18 30 31 12 32 33 34 35 36 37 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 19 50 51 20 52 53 21 54 55 56 57 58 1.4082 0.9966 1.2529 1.5646 1.5747 1.5521 1.5513 1.5459 1.1104 1.1111 1.5467 1.1091 1.1081 1.5452 1.1104 1.1103 1.5453 1.1102 1.1104 1.5124 1.1017 1.1061 1.5454 1.1103 1.1103 1.1067 1.1062 1.1035 1.1043 1.1056 1.1062 1.5453 1.1103 1.1104 1.5454 1.1103 1.1103 1.5453 1.1103 1.1104 1.5454 1.1104 1.1103 1.5454 1.1103 1.1104 1.5455 1.1104 1.1104 1.5458 1.1104 1.1104 1.5442 1.1093 1.1094 1.1066 1.1066 1.1057 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 18 4 4 4 8 8 10 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 7 7 26 6 6 6 9 9 28 3 3 3 18 18 30 7 7 7 12 12 32 3 3 3 34 34 35 3 3 3 37 37 38 9 9 9 13 13 40 12 12 12 14 14 42 13 13 13 15 15 44 14 14 14 16 16 46 15 15 15 17 17 48 16 16 16 19 19 50 1 1 2 17 17 17 20 20 52 19 19 19 21 21 54 20 20 20 56 56 57 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 59 8 10 11 10 11 11 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 9 28 29 28 29 29 18 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 48 49 48 49 49 19 50 51 50 51 51 2 8 8 20 52 53 52 53 53 21 54 55 54 55 55 56 57 58 57 58 58 108.8517 108.1882 108.0662 110.8403 109.8019 110.3626 109.5382 117.4052 107.3185 108.3275 108.3185 108.8837 106.0134 112.2575 110.5751 109.8822 108.5244 108.977 106.4377 113.256 109.2479 109.3348 109.2529 109.3164 106.189 113.3933 109.3004 109.2198 109.3085 109.1734 106.1932 113.6957 109.7709 108.1674 108.3349 107.8118 108.958 113.3168 109.1994 109.3502 109.229 109.2902 106.2089 110.9834 110.1422 111.62 107.8681 107.6427 108.4553 111.9624 111.0074 110.184 107.6399 108.2316 107.66 113.435 109.2838 109.1912 109.2917 109.1909 106.1934 113.3392 109.2048 109.3347 109.2317 109.2763 106.2063 113.4318 109.2768 109.1942 109.2788 109.2111 106.1935 113.3586 109.3171 109.216 109.2653 109.2338 106.2006 113.4145 109.2757 109.2107 109.2667 109.2285 106.1911 113.39 109.2967 109.2236 109.2467 109.2333 106.199 121.025 111.4941 127.4787 113.3888 109.2988 109.3414 109.1792 109.1909 106.1895 113.0117 109.1299 109.161 109.549 109.5348 106.2271 110.9628 110.9639 111.5799 107.5708 107.8026 107.7889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 59 59 8 8 8 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 10 10 10 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 3 3 30 30 31 31 7 7 7 32 32 32 33 33 33 9 9 9 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 16 16 16 50 50 50 51 51 51 17 17 17 52 52 52 53 53 53 19 19 19 54 54 54 55 55 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 2 8 5 22 23 5 22 23 5 22 23 18 30 31 18 30 31 18 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 9 28 29 9 28 29 9 28 29 12 32 33 12 32 33 12 32 33 1 2 1 2 1 2 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 19 50 51 19 50 51 19 50 51 20 52 53 20 52 53 20 52 53 21 54 55 21 54 55 21 54 55 56 57 58 56 57 58 56 57 -0.6609 178.8268 -67.5335 170.2913 56.2312 173.634 51.4588 -62.6013 53.5957 -68.5794 177.3605 175.3981 53.8774 -64.8924 -66.8762 171.6031 52.8333 53.9733 -67.5474 173.6827 54.4207 -64.9659 174.4986 -63.3809 177.2325 56.697 175.2735 55.8869 -64.6486 -68.9813 170.6961 51.5265 50.8561 -69.4665 171.3639 171.8629 51.5403 -67.6293 178.7091 57.3563 -59.848 -59.6317 179.0155 61.8112 55.2259 -66.1269 176.6688 179.4812 -58.4992 57.3168 -57.9978 64.0219 179.8378 57.5213 179.541 -64.6431 178.6144 -59.1624 56.6238 56.5976 178.8208 -65.393 -59.2109 63.0122 178.7984 179.9831 -58.0218 57.7995 57.7644 179.7595 -64.4192 -58.0004 63.9947 179.816 -105.6374 73.8094 16.6796 -163.8737 134.4516 -46.1016 178.7666 -59.0154 56.746 56.7881 179.0061 -65.2326 -59.0163 63.2017 178.963 -179.9392 -57.9215 57.8911 57.8471 179.8648 -64.3225 -57.9184 64.0993 179.9119 179.0806 -58.7253 57.0339 57.0779 179.272 -64.9687 -58.7172 63.4769 179.2361 -179.8757 57.9683 -57.8339 57.9314 -64.2246 179.9732 -57.8384 -179.9944 64.2034 179.3848 -58.4493 57.3156 -58.4304 63.7355 179.5004 57.353 179.5188 -64.7162 -179.8244 58.037 -57.7563 58.0048 -64.1338 -179.9271 -57.765 -179.9037 64.303 179.6636 57.6111 -58.2377 -58.1699 179.7775 63.9287 57.6009 -64.4516 179.6996 -179.9079 -57.7598 57.9398 -57.7888 64.3593 -179.9411 57.9097 -179.9422 -64.2426 59.6382 -59.8989 179.878 -62.2748 178.1881 57.965 -178.4192 62.0437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.01600 0.02962 0.49676 -0.01211 0.01874 0.26198 0.18087 0.23651 0.34561 -0.07993 0.13077 -0.03390 -0.08676 0.13427 -0.00720 -0.14300 -0.08326 0.26762 0.24603 -0.13026 -0.01952 0.29426 -0.46784 -0.59444 -0.08208 -0.31607 0.14108 0.02467 -0.00199 -0.16720 -0.16872 0.04728 -0.03250 0.11177 0.02654 0.07106 -0.05645 -0.02285 0.02748 0.05956 0.02208 0.00213 -0.02279 -0.01396 -0.00909 -0.01170 0.03819 -0.02650 0.07327 -0.01381 -0.06986 -0.09576 -0.05113 0.30786 0.10666 -0.22765 0.23312 0.03660 -0.07748 -0.02506 0.01263 -0.01015 0.42925 0.38544 -0.01394 0.00409 0.00503 -0.00385 -0.00266 -0.00159 0.00111 0.00084 -0.00259 0.00250 0.00098 -0.00076 -0.00016 0.00182 -0.00190 0.00055 -0.00125 -0.00015 0.00025 -0.02585 0.00918 0.00035 -0.00002 -0.00093 -0.00019 0.00161 0.00011 -0.00005 0.00007 0.00010 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00005 0.00020 0.00000 0.00639 0.00687 -0.01137 0.00303 -0.00359 -0.00630 0.00999 -0.02363 -0.02743 0.00457 -0.00918 -0.00074 -0.03344 -0.08793 0.02360 0.01093 -0.00515 -0.00122 0.00097 -0.00513 -0.03770 -0.03373 -0.00406 -0.00520 -0.01519 -0.01197 -0.00072 -0.02137 0.04197 -0.00337 0.01053 -0.00507 0.01369 0.01512 -0.01647 0.00021 -0.01025 0.02102 -0.04413 -0.05934 -0.06469 0.00931 -0.00205 -0.03450 -0.00024 -0.00923 0.00102 0.01586 -0.01960 0.01201 0.00941 0.00864 0.00474 -0.00552 0.00124 0.00320 0.02115 0.01196 0.00239 -0.00034 -0.00412 -0.00027 -0.03285 0.03472 1.32805 0.40293 -0.29034 0.06509 0.03888 0.10591 -0.14377 -0.06672 0.14136 -0.08215 0.01103 0.21478 0.06582 0.07326 -0.08958 -0.12180 -0.43815 0.17998 0.02468 0.10665 0.06816 0.02877 -0.02848 -0.00385 -0.20260 0.32824 -0.14275 -0.07667 0.02367 -0.15667 0.03525 0.04913 -0.31057 -0.29409 -0.16881 -0.06664 0.12979 0.14517 0.00704 -0.01470 0.01339 0.11672 0.20504 -0.08825 -0.19211 0.05038 -0.10936 0.07717 -0.11920 0.05359 0.11706 0.10945 0.06435 0.07074 0.32122 -0.04238 -0.23988 0.09376 -0.00210 0.02047 -0.14704 0.08132 -0.05906 0.00796 -0.01247 -0.09846 0.07873 0.04950 0.14680 -0.09709 0.24732 0.16235 0.33448 0.01559 0.00442 -0.12463 -0.03143 -0.08368 0.10902 0.41076 0.26734 -0.22378 -0.26081 0.26804 0.19254 -0.31336 -0.10074 -0.03526 -0.00648 -0.05570 0.02905 0.07081 0.24951 0.24348 0.05981 0.20453 -0.03970 0.00579 0.13297 -0.04889 -0.12171 -0.08221 0.10969 -0.06914 -0.05082 -0.00988 -0.05537 -0.08944 0.10596 0.04118 0.00705 0.22975 0.01798 0.03037 0.04697 -0.37694 0.17352 0.06695 -1.38818 -0.12527 -0.00680 -0.68958 -0.77260 -0.96978 -0.14480 0.25081 -0.09629 0.61555 0.13822 -0.01105 0.05060 0.14258 -0.02558 -0.10304 -0.27471 0.06813 -0.10209 0.01021 0.52894 0.42117 0.17798 0.23722 -0.12705 0.14430 0.00915 -0.37315 -0.39855 0.04344 -0.02392 -0.11764 -0.04194 0.01531 -0.21490 -0.09095 -0.04771 -0.01750 0.09403 0.00114 -0.12652 -0.00653 -0.00436 -0.02073 0.12626 0.02664 -0.03707 -0.00741 -0.10728 -0.29309 0.00689 0.00262 0.08752 -0.38279 0.36662 0.04663 -0.11677 -0.02763 -0.03443 0.02361 -0.36875 -0.46879 0.01711 -0.01336 -0.02315 0.02414 0.02036 0.01430 -0.01175 -0.01003 0.02767 -0.02645 0.04906 0.01422 -0.01754 0.02440 -0.01577 0.00004 -0.00974 0.00831 0.01753 -0.00265 -0.00617 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 H 1S 2S 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 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 1.4404 -0.2359 1.1427 1.8537 -157.6305 -131.9078 -134.9034 5.7317 -13.7347 0.3690 -16.1499 9.5728 6.5772 5.7317 -13.7347 0.3690 86.4710 -24.8064 -7.3977 -72.0904 -53.1276 134.7776 -12.9827 -2.2196 2.1526 21.7964 -38266.7527 -888.1092 -487.4323 962.8733 -1438.3758 268.0719 18.5503 48.3446 2.8609 -5715.0001 -6053.0222 -235.9013 -123.0836 -33.5999 31.8881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,10,11,20,19,17,16,15,14,13,12,9,7,6,5,4,8,18,3,1,2/E:(2,3)/CRV:18.3,21.1/rA:59OO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s7;s3;s3;s9;s12;s13;s14;s15;s16;s1s2s8;s17;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1924141 0.0377289 0.0371370 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= 249 250 251 253 254 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 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= 20503 NPrTT= 100236 LenC2= 13127 LenP2D= 39934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.06D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 249 250 250 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -895.365607406249 -895.618274756642 -0.252667350393 -895.908930274343 -0.290655517701 -894.418501574063 1.490428700280 -895.874844276960 -1.456342702897 -896.053154862513 -0.178310585553 -896.053223216397 -0.000068353883 -896.053650609979 -0.000427393582 -896.053655670474 -0.000005060495 -896.053784922427 -0.000129251953 -896.053784984021 -0.000000061593 -896.053785043797 -0.000000059777 -896.053785102601 -0.000000058804 -896.053785117538 -0.000000014937 -896.053785117990 -0.000000000452 -896.053785118000 -0.000000000010 -896.053785118 16 8.923251940782e+02 -5.167820187195e+03 1.837207766944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290229. IVT= 268060 IEndB= 268060 NGot= 2818572288 MDV= 1976101868 LenX= 1976101868 LenY= 1976019631 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.66697445e-01 -9.27936792e-02 4.49574930e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009224832 -0.020962760 0.024078057 -0.041906482 0.005961196 -0.021781734 0.000206702 0.012662102 0.003370924 0.001088037 -0.009480915 -0.001864829 0.001176042 0.003065422 -0.000732921 -0.005305144 -0.002182662 0.002737125 -0.003081882 0.008478682 -0.003876905 0.004842382 -0.010317321 -0.004247755 -0.000648506 -0.010245467 0.005057841 -0.001449258 -0.001190857 -0.000879645 0.001446444 -0.002403692 0.001705652 0.004137371 0.007857992 -0.003729528 0.007453869 -0.002273017 0.000291291 0.003384373 -0.004710186 0.002936205 0.000476590 0.006968893 -0.003393733 -0.004158308 -0.004884431 0.001642345 -0.007585960 -0.001014076 0.000658858 0.035354605 0.018981247 -0.003720248 -0.003299419 0.008457716 -0.003759724 -0.000086632 -0.004916234 0.003088005 0.006556010 0.001100875 -0.001306343 -0.001846147 0.005587747 0.004381149 -0.000979093 0.001988767 -0.007899135 -0.001775597 -0.008221584 -0.003205889 -0.000016612 -0.002890906 0.007888814 0.000297619 0.002497187 -0.007894212 0.001447933 0.007793687 0.002989360 0.000362795 -0.002370485 0.007607951 -0.000370735 -0.007571581 -0.003043393 0.005049790 -0.000718030 0.005548251 -0.001523933 0.005419347 -0.005243728 0.000061695 0.002120518 -0.007468115 0.000513867 0.007159245 0.002993356 -0.000510889 0.000816766 -0.006493767 0.002898562 0.005015048 0.003538346 -0.005868169 -0.002486186 -0.000026392 0.003255816 -0.004980860 0.002706150 -0.005712992 -0.002362130 0.000956845 0.001962076 0.006179607 0.001994052 -0.000498934 -0.002322488 0.007705661 -0.000614681 -0.007342708 -0.003011029 -0.000441064 0.002624819 -0.008073096 -0.000379142 0.007765840 0.002985237 -0.000495282 -0.002719611 0.008500667 -0.000811614 -0.008241355 -0.002853871 0.000225504 0.008736644 0.002513342 0.000555670 0.002491898 -0.008663708 0.000118247 -0.002085572 0.008468990 -0.000355051 -0.008736346 -0.002294306 0.001717456 0.008029230 0.002486728 0.000558269 0.001953740 -0.008160908 -0.000336718 -0.007682388 -0.002551342 0.000581240 -0.001923217 0.007887876 -0.001320769 0.002175567 -0.007669739 -0.000993002 0.007732760 0.001984340 0.000450925 -0.007072583 -0.002131942 0.000822487 -0.001596343 0.007138890 0.008124598 0.001098978 -0.001069400 -0.011979793 -0.004815528 0.001205027 0.041906482 0.007041621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -896.065861014579 -896.066031373381 -0.000170358802 -896.066030341922 0.000001031459 -896.066225284846 -0.000194942925 -896.066222822989 0.000002461858 -896.066225836406 -0.000003013417 -896.066225828600 0.000000007805 -896.066225879120 -0.000000050520 -896.066225879371 -0.000000000251 -896.066225879373 -0.000000000002 -896.066225879 10 8.911337130173e+02 -5.134371242706e+03 1.821214662821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290229. IVT= 268060 IEndB= 268060 NGot= 2818572288 MDV= 1976101868 LenX= 1976101868 LenY= 1976019631 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808150 -18.763951 -10.035340 -9.923215 -9.910085 -9.891682 -9.888631 -9.887463 -9.885460 -9.884549 -9.884327 -9.883460 -9.882895 -9.882477 -9.882213 -9.882049 -9.881892 -9.881766 -9.880942 -9.876520 -9.875771 -1.012698 -0.931837 -0.756427 -0.729789 -0.721617 -0.708154 -0.690224 -0.670599 -0.659282 -0.638168 -0.614940 -0.609636 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0.250363 0.260418 0.265820 0.270296 0.276934 0.281716 0.281899 0.288431 0.289236 0.307888 0.308302 0.309107 0.310411 0.311686 0.313616 0.321238 0.323463 0.329076 0.332392 0.335835 0.343668 0.356340 0.360720 0.365209 0.368117 0.378480 0.387355 0.389268 0.393583 0.399709 0.408901 0.410545 0.416994 0.425941 0.434322 0.441231 0.444643 0.462773 0.466103 0.466972 0.473995 0.478704 0.490807 0.494641 0.506009 0.506542 0.516384 0.517384 0.524833 0.532152 0.543739 0.548203 0.556329 0.560827 0.570914 0.575997 0.591108 0.602694 0.613785 0.620228 0.670194 0.700920 0.731406 0.754231 0.763709 0.789142 0.816946 0.837225 0.842437 0.853665 0.869151 0.884059 0.890774 0.918827 0.922132 0.945003 0.954903 0.958799 0.964993 0.966942 0.976609 0.988290 0.991530 0.995476 0.997248 1.009924 1.011487 1.026197 1.029775 1.039240 1.054920 1.071813 1.080939 1.085152 1.088320 1.101811 1.108536 1.118643 1.131077 1.140134 1.144497 1.150003 1.163167 1.174932 1.177058 1.177351 1.180757 1.185507 1.189173 1.189951 1.201137 1.206942 1.236982 1.238986 1.273896 1.294720 1.300944 1.320865 1.354304 1.360227 1.368152 1.416844 1.475838 1.534007 1.582905 1.620335 1.697963 22.406239 22.486463 22.519718 22.549658 22.570006 22.589021 22.608955 22.628902 22.642423 22.646782 22.661454 22.662568 22.672276 22.679992 22.689514 22.695311 22.696854 22.697617 22.702519 41.456417 41.536000 29.116210 29.117042 15.957346 15.961214 15.955226 15.957434 15.957662 15.957972 15.958064 15.958935 15.958101 15.958124 15.958129 15.958177 15.958248 15.958141 15.958267 15.957862 15.956227 15.957734 15.956012 2.508128 2.859240 1.333539 1.312953 1.323608 1.340697 1.366775 1.439665 1.450318 1.399792 1.327746 1.415447 1.451690 1.697853 1.565204 1.427627 1.171896 1.188490 1.270367 1.248887 1.404707 1.438906 0.861168 0.884002 1.302746 1.365954 1.050541 1.367336 1.008342 1.156983 1.089731 1.129523 1.084926 1.231157 1.209793 1.079971 1.168489 1.140363 1.649513 1.314523 1.257102 1.234718 1.151422 1.214161 1.100116 1.185375 1.145606 1.213174 1.375740 1.219537 1.209892 1.254377 1.206604 1.277864 1.341787 1.171453 1.971298 1.048174 1.023285 1.006005 1.505614 1.596886 2.385939 2.295409 1.520206 1.169676 0.941705 1.018639 0.910425 0.998655 0.930980 1.140288 1.032131 1.116828 1.133167 1.281334 1.050648 1.211460 1.169730 1.239594 1.161502 1.207154 1.317693 1.161290 1.117887 1.098349 1.118421 1.110754 1.435231 1.177432 1.196906 1.210701 1.140463 1.220637 1.005707 0.865020 1.170683 1.165549 1.236598 1.160189 1.155423 1.102578 1.134308 1.137021 1.185946 1.304281 1.271603 1.261122 1.415332 1.414358 1.440744 1.429052 1.480274 1.499684 1.427622 1.367227 1.638113 1.601799 1.378011 1.621573 1.437955 1.628179 1.418038 1.420335 1.450760 1.616211 1.786398 1.115875 1.400174 1.128945 1.029683 1.287610 1.427570 1.404439 1.435860 1.741353 1.392997 1.760147 1.666963 1.600207 1.813010 1.629575 1.747078 1.827707 1.591215 1.815138 1.946523 1.589958 1.999132 2.317116 2.320993 1.903387 2.138298 1.856629 1.847954 1.822869 2.240588 2.003037 2.200427 3.068227 2.384736 2.275721 1.878337 2.897144 2.307402 2.613301 2.112040 1.949536 1.799821 1.210898 1.734731 2.102661 1.444843 1.890194 2.647369 1.579026 1.924584 2.055050 2.552818 2.158519 2.223898 2.187365 2.927325 2.633836 3.086692 2.881076 3.069052 2.886958 2.549113 2.898174 2.997721 2.817993 3.113425 3.135445 3.097166 2.582618 2.971341 3.106325 2.950831 3.055657 3.023839 2.615800 2.952432 2.885105 3.029342 3.058197 2.538657 2.940549 2.609749 2.664510 2.618437 2.597978 2.619326 2.652547 2.603025 2.689468 2.620555 2.707358 2.635986 2.568905 2.589160 2.557506 2.563820 2.575813 2.611864 2.613045 2.590215 2.640187 2.607470 2.817402 2.640990 2.759853 2.708442 2.891854 2.782064 2.760778 2.849527 2.866771 2.791416 2.822698 2.851449 2.861527 4.803411 5.166628 57.406755 57.416305 57.415665 57.414787 57.414575 57.414020 57.411495 57.407169 57.398487 57.401340 57.394520 57.397632 57.388002 57.383051 57.381014 57.368738 57.372015 57.376262 57.375203 105.854176 105.842687 8.911337130173D+02 PT5554.300S Sat Sep 2 10:28:28 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 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 H 1S|2S|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|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 1.13230 0.85941 0.95374 0.86474 1.15907 1.14196 1.17516 0.35810 0.35678 0.39074 1.13248 0.85921 0.97385 0.84023 1.14086 1.14996 1.11014 0.25754 0.40312 0.35028 1.17439 0.81401 0.72727 0.48799 0.86795 0.83676 0.85831 -0.00653 -0.05561 -0.08018 1.17430 0.81410 0.72350 0.64489 0.85692 0.88699 0.91729 0.03782 0.16290 0.23175 1.17424 0.81416 0.72281 0.61645 0.86753 0.89312 0.91920 0.04974 0.15370 0.20729 1.17426 0.81417 0.72369 0.61105 0.86708 0.89132 0.91423 0.04232 0.15513 0.20122 1.17426 0.81418 0.72479 0.60440 0.86875 0.89061 0.91477 0.05382 0.15424 0.20703 1.17421 0.81410 0.72663 0.66129 0.86887 0.90509 0.93088 0.10910 0.13994 0.21347 1.17427 0.81419 0.72506 0.60330 0.86843 0.89071 0.91429 0.04971 0.15363 0.20613 1.17423 0.81422 0.72513 0.70411 0.90548 0.89399 0.92139 0.19409 0.18252 0.23193 1.17422 0.81425 0.72488 0.70852 0.92735 0.92760 0.86964 0.24420 0.22721 0.14101 1.17426 0.81419 0.72503 0.60336 0.86807 0.89091 0.91495 0.05009 0.15468 0.20784 1.17427 0.81419 0.72497 0.60335 0.86694 0.89146 0.91475 0.04818 0.15710 0.20253 1.17427 0.81419 0.72483 0.60308 0.86598 0.89238 0.91422 0.04608 0.16048 0.19674 1.17427 0.81419 0.72480 0.60331 0.86563 0.89415 0.91317 0.04714 0.16175 0.19572 1.17427 0.81419 0.72496 0.60262 0.86626 0.89477 0.91154 0.04516 0.16148 0.19270 1.17427 0.81420 0.72548 0.60187 0.86700 0.89361 0.91252 0.04569 0.15686 0.19201 1.17460 0.81383 0.81013 0.22179 0.92445 0.77259 0.76123 0.12946 0.13210 0.11857 1.17427 0.81421 0.72664 0.59592 0.86779 0.89213 0.91251 0.03998 0.15241 0.18764 1.17426 0.81426 0.72623 0.58817 0.86418 0.89613 0.91438 0.04993 0.15130 0.18941 1.17422 0.81433 0.72670 0.66896 0.89653 0.90760 0.91841 0.17399 0.19915 0.22423 0.51797 0.27382 0.51872 0.27839 0.52253 0.27005 0.52079 0.26460 0.51942 0.28174 0.51950 0.28321 0.51940 0.27843 0.51957 0.27769 0.51453 0.24382 0.51209 0.25637 0.51954 0.27562 0.51950 0.27796 0.51507 0.26602 0.51496 0.27509 0.51510 0.25164 0.51600 0.25639 0.51618 0.26380 0.51495 0.27180 0.51949 0.27831 0.51950 0.27633 0.51944 0.28134 0.51942 0.28145 0.51936 0.28598 0.51938 0.28473 0.51933 0.28627 0.51927 0.28680 0.51933 0.28487 0.51918 0.28931 0.51923 0.28534 0.51908 0.28669 0.51893 0.28588 0.51888 0.28731 0.51959 0.27887 0.51955 0.27925 0.51574 0.27238 0.51576 0.27222 0.51634 0.26663 0.47979 0.14439 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.392002 -0.217655 0.375652 -0.450466 -0.418228 -0.394483 -0.406867 -0.543577 -0.399708 -0.747080 -0.758893 -0.403376 -0.397726 -0.392233 -0.394126 -0.387938 -0.383500 0.141266 -0.363497 -0.368247 -0.704114 0.208216 0.202897 0.207424 0.214610 0.198843 0.197294 0.202168 0.202741 0.241650 0.231540 0.204840 0.202545 0.218917 0.209951 0.233260 0.227616 0.220012 0.213247 0.202201 0.204168 0.199221 0.199124 0.194652 0.195888 0.194400 0.193927 0.195797 0.191510 0.195423 0.194226 0.195186 0.193812 0.201543 0.201202 0.211877 0.212015 0.217027 0.375824 0.00000 -9.89168 -9.88863 -9.88746 -9.88546 -9.88455 -9.88433 -9.88346 -9.88289 -9.88248 -9.88221 -9.88205 -9.88189 -9.88177 -9.88094 -9.87652 -9.87577 -1.01270 -0.93184 -0.75643 -0.72979 -0.72162 -0.70815 -0.69022 -0.67060 -0.65928 -0.63817 -0.61494 -0.60964 -0.58049 -0.55815 -0.54675 -0.52409 -0.51262 -0.50976 -0.50452 -0.50298 -0.47977 -0.44232 -0.42902 -0.42360 -0.41806 -0.41401 -0.40497 -0.39415 -0.38954 -0.38124 -0.37667 -0.37341 -0.37124 -0.36810 -0.35860 -0.35214 -0.35191 -0.34463 -0.33530 -0.33060 -0.32766 -0.32514 -0.32205 -0.31252 -0.31039 -0.30682 -0.29663 -0.29420 -0.28975 -0.28609 -0.28324 -0.27827 -0.27644 -0.27391 -0.27366 -0.27240 -0.27108 -0.27080 -0.26847 -0.26773 -0.26505 -0.24476 -0.22740 -0.05186 0.03906 0.07762 0.08242 0.08714 0.08787 0.09106 0.09413 0.10156 0.10567 0.11317 0.11431 0.11827 0.12220 0.12566 0.12647 0.13395 0.13796 0.14073 0.14374 0.14685 0.15008 0.15139 0.15360 0.15610 0.15784 0.16885 0.17028 0.17386 0.17626 0.17807 0.17890 0.18143 0.18292 0.18492 0.18739 0.19157 0.19406 0.19775 0.20037 0.20209 0.20369 0.20628 0.21180 0.21294 0.22040 0.22613 0.22969 0.23539 0.23676 0.23809 0.24070 0.24465 0.24829 0.25036 0.26042 0.26582 0.27030 0.27693 0.28172 0.28190 0.28843 0.28924 0.30789 0.30830 0.30911 0.31041 0.31169 0.31362 0.32124 0.32346 0.32908 0.33239 0.33584 0.34367 0.35634 0.36072 0.36521 0.36812 0.37848 0.38735 0.38927 0.39358 0.39971 0.40890 0.41054 0.41699 0.42594 0.43432 0.44123 0.44464 0.46277 0.46610 0.46697 0.47400 0.47870 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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 H 1S 2S 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 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 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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 H 1S|2S|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|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 1.13240 0.85934 0.95678 0.88910 1.15341 1.08269 1.20057 0.37641 0.31761 0.44934 1.13254 0.85916 0.97682 0.85159 1.08910 1.20613 1.08035 0.22968 0.42598 0.38562 1.17444 0.81400 0.72633 0.50519 0.86396 0.82908 0.84811 -0.00398 -0.04794 -0.05119 1.17433 0.81412 0.72232 0.65526 0.85284 0.88543 0.90699 0.03519 0.16465 0.21920 1.17429 0.81418 0.72170 0.62940 0.85913 0.88792 0.91105 0.05233 0.15903 0.19807 1.17431 0.81420 0.72241 0.62582 0.85828 0.88722 0.90539 0.04263 0.15863 0.19091 1.17431 0.81420 0.72314 0.62070 0.85941 0.88698 0.90497 0.05253 0.15976 0.19371 1.17425 0.81412 0.72648 0.66234 0.86993 0.90137 0.91507 0.11445 0.12949 0.19440 1.17431 0.81421 0.72338 0.61935 0.85925 0.88749 0.90434 0.05069 0.16171 0.19244 1.17425 0.81424 0.72342 0.71338 0.90760 0.88608 0.91277 0.20579 0.18107 0.22052 1.17425 0.81427 0.72283 0.72599 0.92252 0.92107 0.86501 0.24029 0.23335 0.14240 1.17431 0.81421 0.72335 0.61942 0.85951 0.88743 0.90396 0.05036 0.16085 0.19282 1.17431 0.81421 0.72340 0.61925 0.85947 0.88777 0.90361 0.05090 0.16225 0.19175 1.17431 0.81421 0.72342 0.61903 0.85965 0.88778 0.90336 0.05048 0.16173 0.19160 1.17431 0.81421 0.72350 0.61881 0.85964 0.88798 0.90317 0.05094 0.16222 0.19037 1.17431 0.81421 0.72357 0.61848 0.85961 0.88800 0.90305 0.04973 0.16182 0.18898 1.17431 0.81422 0.72386 0.61776 0.85989 0.88807 0.90290 0.04857 0.15923 0.18418 1.17473 0.81381 0.81257 0.26178 0.91255 0.77234 0.72003 0.10329 0.10945 0.15577 1.17432 0.81423 0.72488 0.61173 0.85898 0.88754 0.90245 0.04027 0.15733 0.18146 1.17431 0.81428 0.72449 0.60698 0.85353 0.88984 0.90512 0.05176 0.15462 0.18191 1.17427 0.81436 0.72499 0.68407 0.88704 0.90003 0.91123 0.17483 0.20177 0.22412 0.51306 0.28387 0.51373 0.29052 0.51590 0.28581 0.51541 0.27162 0.51381 0.29380 0.51376 0.29257 0.51389 0.29104 0.51383 0.29329 0.51129 0.24572 0.50770 0.26766 0.51390 0.29286 0.51393 0.29133 0.51121 0.28203 0.51082 0.28307 0.50912 0.23761 0.51198 0.25655 0.51193 0.26711 0.51075 0.27724 0.51396 0.29152 0.51387 0.29304 0.51391 0.29300 0.51393 0.29192 0.51394 0.29213 0.51387 0.29333 0.51389 0.29283 0.51388 0.29364 0.51382 0.29402 0.51377 0.29489 0.51367 0.29681 0.51366 0.29737 0.51353 0.29917 0.51355 0.29873 0.51419 0.29116 0.51417 0.29108 0.51095 0.27946 0.51096 0.27942 0.51143 0.27370 0.47433 0.15244 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417638 -0.236973 0.342014 -0.430323 -0.407108 -0.379793 -0.389717 -0.501899 -0.387169 -0.739127 -0.761977 -0.386209 -0.386913 -0.385568 -0.385151 -0.381766 -0.372966 0.163675 -0.353188 -0.356831 -0.696693 0.203075 0.195752 0.198290 0.212970 0.192384 0.193666 0.195064 0.192882 0.242990 0.224646 0.193238 0.194738 0.206754 0.206107 0.253278 0.231467 0.220963 0.212007 0.194526 0.193084 0.193088 0.194148 0.193927 0.192801 0.193283 0.192485 0.192158 0.191337 0.189520 0.188971 0.187307 0.187714 0.194652 0.194742 0.209587 0.209623 0.214867 0.373230 0.00000 6.92037020e-01 -8.93936614e-03 2.59398572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7590 -0.0227 0.6593 1.8786 -163.9817 -132.5416 -133.8001 4.3153 -8.5876 0.5814 -20.5406 10.8996 9.6410 4.3153 -8.5876 0.5814 178.4482 -23.5706 -10.4116 -69.1402 -47.6691 89.3184 -28.1551 -2.6204 2.2380 16.9727 -40065.7074 -953.1497 -468.8999 864.1792 -973.5178 288.3299 11.0984 65.6842 2.3473 -5827.4970 -6072.1209 -246.7021 -82.5087 -34.0068 43.0567 0 -896.0662259 6.49E-9 1.344E-5 -15.2714322,8.1035646,7.1678677,3.2083398,-6.3846655,0.4322473 C01 [X(C19H38O2)] 0.692037 -0.0089394 0.2593986 @ 0.000005037 -0.000051334 0.000031366 0.000051091 -0.000009257 0.000016714 0.000003749 0.000019597 0.000001795 -0.000000384 0.000007723 0.000001706 -0.000004415 0.000001130 0.000000628 0.000014776 -0.000007434 -0.000001022 0.000006925 -0.000003163 0.000000307 -0.000077015 -0.000045866 0.000023159 0.000000979 0.000001974 -0.000005033 0.000020598 -0.000025225 0.000010341 -0.000017125 -0.000002282 -0.000026078 -0.000000735 -0.000003503 -0.000000163 -0.000011417 -0.000001470 -0.000000201 -0.000001439 0.000004708 -0.000006975 -0.000000949 -0.000007871 0.000002674 0.000001842 0.000006834 -0.000002841 0.000012124 -0.000003102 -0.000001837 -0.000022661 0.000084712 -0.000036358 -0.000001901 -0.000004796 -0.000001540 -0.000008615 0.000001818 -0.000008048 -0.000007401 -0.000001049 -0.000002942 0.000006232 -0.000004678 -0.000006174 0.000003112 0.000001500 0.000012215 0.000011324 0.000014595 0.000001932 0.000004393 0.000006054 -0.000011545 -0.000001936 -0.000001560 0.000009820 -0.000002738 -0.000007298 0.000001063 -0.000001436 0.000004334 -0.000007878 0.000000353 0.000007018 0.000004718 0.000000525 0.000014235 -0.000003349 0.000015468 -0.000001564 0.000003522 -0.000002020 0.000000409 0.000008982 0.000002014 -0.000007567 -0.000001597 -0.000006707 -0.000000213 0.000010668 -0.000004748 0.000001190 -0.000000922 0.000000902 0.000009197 0.000003020 -0.000008495 0.000003540 0.000007616 0.000003281 0.000002019 0.000011104 -0.000001073 -0.000011284 0.000004943 0.000000419 0.000001461 -0.000007462 0.000001676 0.000007700 0.000003172 0.000001279 -0.000001515 0.000006952 0.000003382 -0.000006574 -0.000002402 -0.000000828 0.000001910 -0.000006521 0.000002983 0.000006291 0.000001772 0.000000749 -0.000007115 -0.000001816 -0.000000621 -0.000002402 0.000004370 -0.000001184 -0.000000713 -0.000008944 -0.000000631 0.000006230 -0.000001592 -0.000004695 -0.000007186 -0.000005447 -0.000000576 -0.000002471 0.000004657 0.000000800 0.000006748 0.000001252 -0.000000978 0.000002670 -0.000011122 0.000001571 -0.000002039 0.000004521 0.000001433 -0.000009311 -0.000005143 0.000002887 0.000006105 -0.000002144 0.000002223 -0.000000436 -0.000011719 -0.000004083 -0.000004977 -0.000000243 0.000012679 0.000013553 -0.000005931 260.20209999999986 AuxInfo=1/0/N:21,10,11,20,19,17,16,15,14,13,12,9,7,6,5,4,8,18,3,1,2/E:(2,3)/CRV:18.3,21.1/rA:59OO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s7;s3;s3;s9;s12;s13;s14;s15;s16;s1s2s8;s17;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000152435 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C19H38O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,10,11,20,19,17,16,15,14,13,12,9,7,6,5,4,8,18,3,1,2/E:(2,3)/CRV:18.3,21.1/rA:59OO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s7;s3;s3;s9;s12;s13;s14;s15;s16;s1s2s8;s17;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15390.inp" -scrdir="/scratch/" chk=000152435-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 000152435 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000184 0.000027 0.066870 0.017760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.810407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1525.9566231373 286 656 286 84 84 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 C19H38O2 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 0 260.20209999999986 AuxInfo=1/0/N:21,10,11,20,19,17,16,15,14,13,12,9,7,6,5,4,8,18,3,1,2/E:(2,3)/CRV:18.3,21.1/rA:59OO1CCCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s7;s3;s3;s9;s12;s13;s14;s15;s16;s1s2s8;s17;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1924141 0.0377289 0.0371370 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= 20503 NPrTT= 100236 LenC2= 13127 LenP2D= 39934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.06D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 249 250 250 250 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -895.414306722885 -895.651331031825 -0.237024308940 -895.894302151960 -0.242971120135 -893.989758998001 1.904543153960 -895.829131667459 -1.839372669458 -896.065045407691 -0.235913740233 -896.065221753013 -0.000176345322 -896.066068000831 -0.000846247817 -896.066078609269 -0.000010608439 -896.066214897909 -0.000136288640 -896.066214555977 0.000000341932 -896.066215167086 -0.000000611109 -896.066215267459 -0.000000100372 -896.066215300844 -0.000000033386 -896.066215303089 -0.000000002245 -896.066215303116 -0.000000000026 -896.066215303125 -0.000000000010 -896.066215303 17 8.911337517837e+02 -5.134371238485e+03 1.821214648261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290145. IVT= 267976 IEndB= 267976 NGot= 939524096 MDV= 97053760 LenX= 97053760 LenY= 96971523 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854039387. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 1.99D+02 4.57D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 8.69D+01 3.72D+00. 177 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.56D-01 5.71D-02. 174 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 7.53D-05 5.81D-04. 62 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 4.16D-09 8.86D-06. 3 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 3.45D-13 7.10D-08. 1 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.01D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 771 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.290 0.497 190.670 -1.502 6.161 174.739 342.869 -4.194 324.978 -9.249 9.969 308.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4450.800S Sat Sep 2 10:47:25 2017 -18.80815 -18.76395 -10.03534 -9.92321 -9.91009 -9.89168 -9.88863 -9.88746 -9.88546 -9.88455 -9.88433 -9.88346 -9.88289 -9.88248 -9.88221 -9.88205 -9.88189 -9.88177 -9.88094 -9.87652 -9.87577 -1.01270 -0.93184 -0.75643 -0.72979 -0.72162 -0.70815 -0.69022 -0.67060 -0.65928 -0.63817 -0.61494 -0.60964 -0.58049 -0.55815 -0.54675 -0.52409 -0.51262 -0.50976 -0.50452 -0.50298 -0.47977 -0.44232 -0.42902 -0.42359 -0.41806 -0.41401 -0.40497 -0.39415 -0.38954 -0.38124 -0.37667 -0.37341 -0.37124 -0.36810 -0.35860 -0.35214 -0.35191 -0.34463 -0.33530 -0.33060 -0.32766 -0.32514 -0.32205 -0.31252 -0.31039 -0.30681 -0.29663 -0.29420 -0.28975 -0.28609 -0.28324 -0.27827 -0.27644 -0.27391 -0.27366 -0.27240 -0.27108 -0.27080 -0.26847 -0.26773 -0.26505 -0.24476 -0.22740 -0.05186 0.03905 0.07762 0.08242 0.08715 0.08787 0.09106 0.09413 0.10156 0.10567 0.11317 0.11431 0.11828 0.12220 0.12566 0.12647 0.13395 0.13796 0.14073 0.14374 0.14685 0.15007 0.15139 0.15360 0.15610 0.15784 0.16885 0.17028 0.17385 0.17626 0.17807 0.17890 0.18143 0.18293 0.18492 0.18739 0.19157 0.19406 0.19776 0.20037 0.20209 0.20369 0.20628 0.21180 0.21294 0.22040 0.22613 0.22970 0.23539 0.23676 0.23809 0.24070 0.24465 0.24830 0.25036 0.26042 0.26582 0.27030 0.27693 0.28172 0.28190 0.28843 0.28923 0.30789 0.30830 0.30911 0.31041 0.31169 0.31361 0.32124 0.32346 0.32907 0.33239 0.33584 0.34367 0.35634 0.36072 0.36521 0.36812 0.37848 0.38735 0.38927 0.39358 0.39971 0.40890 0.41055 0.41699 0.42594 0.43432 0.44123 0.44464 0.46277 0.46610 0.46697 0.47400 0.47870 0.49080 0.49465 0.50601 0.50654 0.51639 0.51739 0.52483 0.53215 0.54374 0.54820 0.55633 0.56084 0.57092 0.57600 0.59111 0.60269 0.61379 0.62023 0.67019 0.70092 0.73140 0.75423 0.76371 0.78914 0.81694 0.83723 0.84244 0.85367 0.86915 0.88406 0.89077 0.91883 0.92213 0.94500 0.95490 0.95880 0.96499 0.96694 0.97661 0.98829 0.99153 0.99548 0.99725 1.00992 1.01149 1.02620 1.02978 1.03924 1.05492 1.07181 1.08094 1.08515 1.08832 1.10181 1.10854 1.11864 1.13108 1.14013 1.14450 1.15000 1.16317 1.17493 1.17706 1.17735 1.18076 1.18551 1.18917 1.18995 1.20114 1.20694 1.23698 1.23899 1.27390 1.29472 1.30095 1.32086 1.35430 1.36023 1.36815 1.41684 1.47584 1.53401 1.58290 1.62032 1.69796 22.40624 22.48646 22.51972 22.54966 22.57001 22.58902 22.60896 22.62890 22.64242 22.64678 22.66145 22.66257 22.67228 22.67999 22.68951 22.69531 22.69685 22.69762 22.70252 41.45641 41.53600 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417631 -0.236965 0.342120 -0.430239 -0.407143 -0.379789 -0.389719 -0.502028 -0.387163 -0.739156 -0.762036 -0.386212 -0.386906 -0.385570 -0.385143 -0.381766 -0.372958 0.163680 -0.353186 -0.356822 -0.696699 0.203054 0.195737 0.198295 0.212976 0.192384 0.193664 0.195064 0.192883 0.243007 0.224670 0.193237 0.194737 0.206754 0.206108 0.253276 0.231473 0.220967 0.212011 0.194526 0.193084 0.193086 0.194146 0.193926 0.192800 0.193281 0.192482 0.192156 0.191336 0.189518 0.188968 0.187305 0.187711 0.194649 0.194739 0.209588 0.209624 0.214868 0.373238 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 O O C C C C C C C C C C C C C C C C C C C -0.044393 -0.236965 0.342120 -0.031447 0.004128 0.006259 -0.001772 -0.034351 0.000810 -0.073018 -0.097585 0.001398 0.000327 0.001156 0.000619 0.001726 0.005528 0.163680 0.021831 0.032566 -0.062619 0.00000 -6.91470815e-01 1.44697380e-02 2.60519192e-01 2.83289867e+02 4.96578447e-01 1.90669837e+02 -1.50226723e+00 6.16082022e+00 1.74739111e+02 -5.3339 -0.0020 -0.0001 0.0010 3.3100 12.9402 15.2162 20.1914 27.6197 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 14.2409 18.9106 26.6437 30.2822 33.6977 46.8845 49.4997 58.9667 71.2349 77.9542 88.8709 103.2821 107.5921 117.9788 122.3401 134.5750 142.5257 154.4206 156.3915 161.1210 175.3950 216.4369 223.7389 232.5047 244.2946 268.9903 283.7474 294.4753 325.9316 349.2554 373.8674 392.8414 419.4421 430.8482 453.3406 484.6315 499.1551 517.1713 537.0362 618.2968 680.8906 718.6557 720.0206 722.0143 726.8453 737.1888 755.9850 763.7878 785.4525 821.0772 856.9503 867.2437 888.3708 889.8831 909.5624 918.7636 937.0704 947.0048 967.3968 975.6869 985.2254 995.0247 1003.2751 1013.0496 1025.2321 1032.0246 1035.9518 1048.0976 1060.0990 1067.0605 1077.7169 1079.1993 1080.9957 1081.5997 1084.7729 1090.8868 1123.0623 1151.7813 1180.0951 1193.5763 1196.0076 1203.0506 1211.3228 1218.5258 1228.4396 1238.0159 1248.7756 1253.3818 1267.1733 1269.4504 1277.2016 1278.3041 1282.9949 1285.2458 1290.5140 1292.9351 1293.9170 1298.0969 1299.8985 1306.5521 1314.0617 1327.5800 1331.8665 1345.9501 1352.5229 1353.8479 1355.1442 1357.6540 1358.1909 1382.9203 1389.0720 1400.1711 1448.0242 1453.9967 1458.1982 1458.4983 1460.5251 1461.0279 1462.9589 1464.2156 1466.5733 1467.8545 1472.0000 1472.1450 1476.4464 1477.3459 1480.4890 1483.4585 1485.1970 1487.3331 1488.9932 1490.1384 1657.6324 2946.7648 2948.2197 2948.3167 2949.3049 2949.6497 2950.8694 2951.0241 2953.2366 2956.4206 2960.1347 2963.7283 2967.6640 2968.1042 2971.4093 2973.4808 2977.8257 2980.4869 2982.2373 2985.0292 2988.9401 2993.4257 2996.8478 3002.4997 3010.3683 3013.8292 3019.0700 3027.4474 3034.9589 3040.9408 3044.4348 3063.5584 3067.8927 3068.2320 3069.9332 3080.6075 3087.8468 3095.8986 3501.6553 4.3427 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