Gaussian 09 GINC-KIMIK2125 CBGUSER 000066237 EM64L-G09RevD.01 31-May-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 308.2448999999998 0 1 AuxInfo=1/0/N:18,19,20,21,22,23,10,11,14,15,24,25,12,13,4,5,8,9,16,17,6,7,3,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:57OOCC3C3CCC3C3CCC3C3C3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;s6;s7;s3;s3;s4s8;s5s9;s4;s5;s1s8;s2s9;s6;s6;s6;s7;s7;s7;s14s16;s15s17;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6416.inp" -scrdir="/scratch/" chk=000066237.chk nprocshared=8 mem=31GB #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 000066237 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 16 56 17 57 4 5 10 11 12 14 13 15 8 18 19 20 9 21 22 23 12 16 13 17 26 27 28 29 30 31 32 33 24 34 25 35 24 25 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 1.3623 0.9725 1.3623 0.9726 1.4913 1.565 1.5753 1.5693 1.3949 1.3948 1.3595 1.3593 1.5375 1.544 1.5441 1.5455 1.493 1.5597 1.5596 1.5642 1.3737 1.3726 1.3948 1.395 1.0977 1.097 1.0961 1.0969 1.0962 1.0984 1.0804 1.0805 1.3949 1.0842 1.3949 1.0808 1.395 1.3949 1.0983 1.0969 1.0969 1.0967 1.097 1.0932 1.0965 1.0964 1.0936 1.0966 1.0967 1.0978 1.0966 1.0968 1.0934 1.0938 1.0963 1.0962 1.0868 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 4 4 4 5 5 10 3 3 12 3 3 13 8 8 8 18 18 19 9 9 9 21 21 22 6 6 12 7 7 13 3 3 3 26 26 27 3 3 3 29 29 30 4 4 8 5 5 9 4 4 24 5 5 25 1 1 8 2 2 9 6 6 6 36 36 37 6 6 6 39 39 40 6 6 6 42 42 43 7 7 7 45 45 46 7 7 7 48 48 49 7 7 7 51 51 52 14 14 16 15 15 17 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 56 57 5 10 11 10 11 11 12 14 14 13 15 15 18 19 20 19 20 20 21 22 23 22 23 23 12 16 16 13 17 17 26 27 28 27 28 28 29 30 31 30 31 31 8 32 32 9 33 33 24 34 34 25 35 35 8 24 24 9 25 25 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 16 54 54 17 55 55 109.0643 109.0656 112.4313 115.6141 108.5196 104.5839 111.8121 103.5736 120.05 119.9448 120.0052 117.3545 117.2571 125.3884 109.6596 109.6724 113.8578 109.1948 107.167 107.1639 111.2051 111.2136 115.3514 107.6088 105.4845 105.4758 117.677 119.1033 123.2197 119.298 120.7024 119.9995 110.9923 111.2238 112.9278 107.0249 106.8311 107.5436 112.3412 113.1133 110.0161 108.4671 106.4357 106.0679 118.3781 116.6481 124.9724 117.3099 119.0259 123.6614 119.997 123.0057 116.9973 117.3072 126.1492 116.5431 122.3686 119.2373 118.3941 120.7694 119.2378 119.9927 109.8497 112.7598 112.8087 105.2061 105.5268 110.1618 111.0465 110.5603 113.9116 107.153 107.6042 106.2244 111.1435 110.6566 113.1669 107.6441 106.7597 107.2004 112.2876 112.2325 110.3381 109.7474 106.0989 105.7567 110.6934 110.8613 113.3689 107.372 107.6339 106.6327 112.5742 110.3469 111.375 107.3114 107.1331 107.8806 120.0059 119.253 120.741 120.0022 119.2757 120.7221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 56 57 57 5 5 10 10 11 11 4 4 10 10 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 18 18 19 19 20 20 8 8 8 19 19 19 20 20 20 8 8 8 18 18 18 20 20 20 8 8 8 18 18 18 19 19 19 21 21 22 22 23 23 9 9 9 22 22 22 23 23 23 9 9 9 21 21 21 23 23 23 9 9 9 21 21 21 22 22 22 6 6 16 16 6 6 12 12 7 7 17 17 7 7 13 13 4 4 34 34 5 5 35 35 1 1 8 8 2 2 9 9 1 1 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 17 17 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 13 15 15 15 15 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 8 24 9 25 12 14 12 14 12 14 13 15 13 15 13 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 32 8 32 24 34 24 34 9 33 9 33 25 35 25 35 12 16 12 16 12 16 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 13 17 13 17 13 17 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 4 32 4 32 1 24 1 24 5 33 5 33 2 25 2 25 16 54 16 54 17 55 17 55 14 54 14 54 15 55 15 55 -179.9638 -0.0474 -179.9552 -0.048 -60.0156 120.0044 179.9838 0.0039 64.1933 -115.7866 -60.0139 119.9884 66.1907 -113.807 177.6191 -2.3786 179.0556 -61.9035 59.1188 54.8623 173.9032 -65.0745 -62.3819 56.659 177.6813 175.3361 -61.4503 56.9585 -60.0872 63.1264 -178.4648 51.9763 175.19 -66.4012 -179.9853 0.4239 -0.0054 -179.5962 179.9959 0.0481 0.016 -179.9318 -179.9836 0.6013 0.0139 -179.4012 179.9899 -0.2796 -0.0076 179.7229 0.0062 -179.9201 -119.8944 60.1793 120.0533 -59.873 -179.345 -62.3534 63.232 -59.1532 57.8384 -176.5761 56.6064 173.598 -60.8166 51.7592 170.5646 -69.9153 -68.4247 50.3806 169.9007 175.8137 -65.381 54.1391 -174.8713 -55.3259 65.0106 -53.4289 66.1164 -173.547 63.6724 -176.7822 -56.4457 0.0038 -179.9105 -119.9078 60.1778 120.0504 -59.8639 62.6295 -61.5662 -179.2362 -175.3418 60.4625 -57.2076 -63.106 172.6983 55.0282 52.7231 171.7689 -68.3399 -69.3003 49.7455 169.6367 178.458 -62.4962 57.395 63.7691 -56.0901 -175.8785 -173.0979 67.0429 -52.7456 -59.3683 -179.2275 60.9841 -179.9191 -0.3654 0.0039 179.5576 -0.1736 179.9093 179.9044 -0.0126 -179.9249 -0.5393 -0.0099 179.3756 -0.1791 179.9143 179.9072 0.0006 -0.0249 -179.9787 179.926 -0.0279 -0.0027 179.9594 -179.7594 0.2027 -179.8968 0.0563 0.0229 179.976 -179.9021 0.1363 0.0059 -179.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 20133 LenP2D= 61680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.78D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00202 0.00230 0.00233 0.00237 0.00239 0.00253 0.00254 0.00273 0.00378 0.00966 0.01313 0.01467 0.01607 0.01684 0.01708 0.02047 0.02119 0.02156 0.02157 0.02168 0.02171 0.02193 0.02207 0.02230 0.02297 0.02348 0.02387 0.02399 0.02484 0.03245 0.03268 0.05090 0.05147 0.05182 0.05226 0.05226 0.05308 0.05319 0.05320 0.05431 0.05436 0.05442 0.05462 0.05478 0.05583 0.05591 0.05595 0.05604 0.05619 0.05638 0.05668 0.05682 0.05744 0.06173 0.06332 0.06521 0.14018 0.14494 0.15060 0.15505 0.15657 0.15790 0.15869 0.15936 0.15955 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16031 0.16037 0.16103 0.16121 0.16134 0.16177 0.16365 0.16558 0.17061 0.18103 0.21364 0.22419 0.22469 0.23531 0.24274 0.24624 0.24947 0.25019 0.25110 0.25522 0.25644 0.26121 0.26462 0.26800 0.26859 0.26946 0.27991 0.28143 0.28503 0.30865 0.33096 0.33798 0.33858 0.33897 0.33921 0.33930 0.33953 0.33964 0.34024 0.34032 0.34036 0.34042 0.34049 0.34054 0.34062 0.34071 0.34083 0.34093 0.34106 0.34109 0.34146 0.34215 0.34261 0.34599 0.34695 0.34717 0.35179 0.35184 0.35505 0.35590 0.35875 0.36162 0.37350 0.41659 0.42793 0.43236 0.44184 0.44692 0.46287 0.46553 0.46886 0.48748 0.50056 0.51080 0.52150 0.52480 0.52786 0.52873 0.53380 0.54908 RFO step: Lambda=-4.48097238D-08. 1 2 0.00101612 0.00000039 0.00000017 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.67738 1.87010 2.67712 1.87014 2.92864 2.92906 2.94473 2.94453 2.68584 2.66823 2.68551 2.66844 2.92529 2.93179 2.94778 2.94796 2.92498 2.93210 2.94742 2.94797 2.67312 2.70084 2.67304 2.70070 2.08690 2.09003 2.08761 2.08982 2.08764 2.08684 2.06751 2.06745 2.66782 2.06716 2.66790 2.06745 2.66579 2.66596 2.08912 2.08998 2.08979 2.09023 2.09131 2.08149 2.09134 2.09037 2.08149 2.08976 2.09009 2.08916 2.09018 2.09127 2.08162 2.08161 2.09030 2.09143 2.07722 2.07729 1.91807 1.91787 1.92399 1.95562 1.87599 1.87394 1.95574 1.87919 2.07964 2.14856 2.05404 2.07842 2.14981 2.05386 1.95585 1.91457 1.91519 1.88153 1.88008 1.91594 1.95559 1.91470 1.91552 1.88259 1.87921 1.91551 2.12868 2.13067 2.02383 2.12855 2.13092 2.02371 1.91084 1.94629 1.94740 1.88184 1.87979 1.89533 1.94515 1.94775 1.91128 1.89529 1.88187 1.88019 2.16785 2.04903 2.06612 2.16832 2.04913 2.06557 2.09710 2.11242 2.07366 2.09681 2.11290 2.07347 2.07268 2.09361 2.11688 2.07281 2.09374 2.11662 1.90202 1.95442 1.95481 1.87757 1.87821 1.89374 1.93063 1.91572 1.94106 1.88672 1.89456 1.89389 1.91496 1.93133 1.94119 1.88611 1.89363 1.89533 1.95454 1.95574 1.90188 1.89320 1.87818 1.87717 1.93126 1.91592 1.94027 1.88702 1.89426 1.89385 1.94168 1.93121 1.91496 1.89501 1.89329 1.88640 2.10665 2.08954 2.08699 2.10702 2.08912 2.08704 3.13991 0.00273 -3.13982 0.00628 -0.87672 2.31263 -2.96256 0.22679 1.25947 -1.83436 -0.86805 2.32482 1.26668 -1.82364 -2.95657 0.23630 3.08777 -1.11435 1.00855 0.97281 3.05388 -1.10641 -1.13616 0.94490 3.06780 3.05182 -1.10909 0.97114 -1.11496 1.00732 3.08754 0.94185 3.06413 -1.13884 -3.09560 0.06678 0.00081 -3.12000 3.09271 -0.05316 -0.00178 3.13554 -3.09185 0.06941 0.00129 -3.12064 3.08855 -0.05715 -0.00245 3.13504 0.00072 -3.13815 -2.08848 1.05583 2.08852 -1.05036 3.13981 -1.06829 1.06370 -1.03493 1.04014 -3.11104 1.03157 3.10665 -1.04454 1.07151 -3.13120 -1.03523 -1.06259 1.01789 3.11386 -3.10595 -1.02547 1.07050 3.13394 -1.06956 1.03872 -1.01568 1.06400 -3.11091 1.02859 3.10827 -1.06664 0.00446 -3.13546 -2.08600 1.05726 2.09123 -1.04869 1.06144 -1.07064 3.13725 -3.11260 1.03852 -1.03678 -1.04649 3.10463 1.02933 1.06768 -3.13413 -1.03858 -1.06684 1.01453 3.11008 -3.10955 -1.02817 1.06738 1.03810 -1.07002 3.13321 -3.11219 1.06289 -1.01707 -1.06737 3.10770 1.02774 -3.13593 -0.01530 0.00310 3.12373 -0.00431 3.13281 3.13985 -0.00621 -3.13643 -0.01468 0.00358 3.12534 -0.00448 3.13254 3.13869 -0.00748 -0.00131 3.13920 -3.13872 0.00179 -0.00141 3.13929 -3.13899 0.00171 -3.14059 0.00208 0.00552 -3.13499 -3.13958 0.00291 0.00664 -3.13406 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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0.00003 0.00003 0.00003 -0.00002 0.00009 -0.00003 -0.00003 -0.00004 -0.00008 0.00010 -0.00001 0.00000 0.00002 -0.00003 -0.00005 0.00004 0.00001 -0.00004 0.00006 -0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00006 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00006 -0.00002 0.00001 -0.00004 -0.00004 0.00004 -0.00003 0.00006 -0.00004 -0.00010 0.00002 0.00007 0.00003 0.00003 -0.00010 0.00002 0.00011 0.00001 0.00006 -0.00010 0.00004 0.00003 -0.00007 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00042 0.00046 -0.00008 -0.00011 0.00057 0.00073 0.00044 0.00060 0.00053 0.00069 -0.00052 -0.00098 -0.00052 -0.00098 -0.00046 -0.00092 0.00039 0.00036 0.00036 0.00042 0.00039 0.00038 0.00033 0.00030 0.00029 0.00024 0.00025 0.00027 0.00012 0.00014 0.00015 0.00032 0.00034 0.00035 0.00036 0.00033 0.00021 0.00018 -0.00027 -0.00026 -0.00011 -0.00010 -0.00028 -0.00034 0.00016 0.00010 0.00039 0.00052 -0.00006 0.00007 -0.00006 -0.00010 -0.00007 -0.00011 -0.00002 -0.00006 -0.00025 -0.00027 -0.00029 -0.00025 -0.00028 -0.00029 -0.00022 -0.00024 -0.00026 0.00036 0.00033 0.00030 0.00035 0.00032 0.00029 0.00027 0.00024 0.00021 0.00017 0.00020 0.00023 0.00018 0.00021 0.00024 0.00023 0.00026 0.00029 0.00003 -0.00015 0.00017 0.00000 0.00010 -0.00007 0.00016 0.00017 0.00019 -0.00005 -0.00003 -0.00002 0.00007 0.00009 0.00010 0.00072 0.00068 0.00063 0.00092 0.00088 0.00084 0.00079 0.00076 0.00071 0.00046 0.00038 0.00042 0.00042 0.00034 0.00038 0.00050 0.00042 0.00046 -0.00014 -0.00012 -0.00011 -0.00008 -0.00001 -0.00005 -0.00004 -0.00008 -0.00037 -0.00030 -0.00020 -0.00014 0.00029 0.00032 0.00013 0.00015 -0.00007 -0.00004 -0.00009 -0.00005 0.00002 0.00002 -0.00011 -0.00011 0.00014 0.00010 0.00017 0.00014 -0.00004 -0.00004 -0.00007 -0.00007 2.67740 1.87009 2.67714 1.87014 2.92872 2.92899 2.94470 2.94451 2.68580 2.66822 2.68555 2.66838 2.92521 2.93182 2.94779 2.94797 2.92496 2.93207 2.94747 2.94800 2.67314 2.70081 2.67299 2.70074 2.08691 2.09003 2.08761 2.08985 2.08765 2.08684 2.06752 2.06749 2.66782 2.06716 2.66794 2.06744 2.66580 2.66594 2.08914 2.08999 2.08980 2.09023 2.09130 2.08150 2.09133 2.09036 2.08150 2.08976 2.09007 2.08915 2.09020 2.09128 2.08161 2.08160 2.09030 2.09145 2.07723 2.07730 1.91807 1.91784 1.92390 1.95557 1.87599 1.87411 1.95576 1.87915 2.07961 2.14851 2.05411 2.07833 2.14990 2.05389 1.95585 1.91456 1.91513 1.88154 1.88014 1.91593 1.95548 1.91460 1.91560 1.88259 1.87928 1.91558 2.12874 2.13059 2.02385 2.12849 2.13095 2.02374 1.91087 1.94627 1.94749 1.88181 1.87976 1.89529 1.94507 1.94785 1.91127 1.89529 1.88190 1.88016 2.16780 2.04907 2.06614 2.16829 2.04919 2.06555 2.09705 2.11244 2.07369 2.09681 2.11287 2.07350 2.07262 2.09365 2.11690 2.07282 2.09375 2.11660 1.90206 1.95443 1.95481 1.87753 1.87822 1.89372 1.93061 1.91572 1.94106 1.88670 1.89463 1.89386 1.91497 1.93129 1.94115 1.88615 1.89360 1.89540 1.95450 1.95564 1.90190 1.89327 1.87821 1.87719 1.93116 1.91594 1.94038 1.88703 1.89433 1.89375 1.94172 1.93124 1.91490 1.89504 1.89327 1.88638 2.10664 2.08954 2.08700 2.10702 2.08911 2.08706 3.14034 0.00319 -3.13990 0.00617 -0.87615 2.31336 -2.96212 0.22740 1.25999 -1.83368 -0.86857 2.32384 1.26615 -1.82462 -2.95703 0.23538 3.08816 -1.11399 1.00891 0.97323 3.05427 -1.10603 -1.13583 0.94520 3.06810 3.05205 -1.10883 0.97140 -1.11484 1.00746 3.08769 0.94216 3.06446 -1.13849 -3.09524 0.06711 0.00102 -3.11982 3.09244 -0.05341 -0.00189 3.13544 -3.09212 0.06907 0.00144 -3.12055 3.08894 -0.05663 -0.00250 3.13512 0.00066 -3.13825 -2.08856 1.05572 2.08849 -1.05041 3.13957 -1.06857 1.06342 -1.03519 1.03986 -3.11134 1.03135 3.10641 -1.04479 1.07187 -3.13087 -1.03494 -1.06223 1.01821 3.11415 -3.10567 -1.02523 1.07071 3.13411 -1.06936 1.03895 -1.01550 1.06421 -3.11067 1.02881 3.10853 -1.06635 0.00449 -3.13561 -2.08583 1.05726 2.09133 -1.04876 1.06159 -1.07047 3.13744 -3.11264 1.03848 -1.03680 -1.04641 3.10471 1.02943 1.06840 -3.13345 -1.03795 -1.06593 1.01541 3.11091 -3.10875 -1.02742 1.06809 1.03856 -1.06964 3.13363 -3.11176 1.06323 -1.01669 -1.06687 3.10812 1.02820 -3.13607 -0.01542 0.00299 3.12364 -0.00432 3.13276 3.13980 -0.00629 -3.13680 -0.01498 0.00338 3.12520 -0.00419 3.13286 3.13881 -0.00732 -0.00138 3.13916 -3.13881 0.00174 -0.00139 3.13931 -3.13910 0.00160 -3.14046 0.00218 0.00569 -3.13485 -3.13962 0.00286 0.00657 -3.13413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.003687 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.478891e-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 2 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 16 56 17 57 4 5 10 11 12 14 13 15 8 18 19 20 9 21 22 23 12 16 13 17 26 27 28 29 30 31 32 33 24 34 25 35 24 25 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 1.4168 0.9896 1.4167 0.9896 1.5498 1.55 1.5583 1.5582 1.4213 1.412 1.4211 1.4121 1.548 1.5514 1.5599 1.56 1.5478 1.5516 1.5597 1.56 1.4146 1.4292 1.4145 1.4291 1.1043 1.106 1.1047 1.1059 1.1047 1.1043 1.0941 1.094 1.4117 1.0939 1.4118 1.094 1.4107 1.4108 1.1055 1.106 1.1059 1.1061 1.1067 1.1015 1.1067 1.1062 1.1015 1.1059 1.106 1.1055 1.1061 1.1067 1.1015 1.1015 1.1061 1.1067 1.0992 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 4 4 4 5 5 10 3 3 12 3 3 13 8 8 8 18 18 19 9 9 9 21 21 22 6 6 12 7 7 13 3 3 3 26 26 27 3 3 3 29 29 30 4 4 8 5 5 9 4 4 24 5 5 25 1 1 8 2 2 9 6 6 6 36 36 37 6 6 6 39 39 40 6 6 6 42 42 43 7 7 7 45 45 46 7 7 7 48 48 49 7 7 7 51 51 52 14 14 16 15 15 17 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 56 57 5 10 11 10 11 11 12 14 14 13 15 15 18 19 20 19 20 20 21 22 23 22 23 23 12 16 16 13 17 17 26 27 28 27 28 28 29 30 31 30 31 31 8 32 32 9 33 33 24 34 34 25 35 35 8 24 24 9 25 25 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 16 54 54 17 55 55 109.8974 109.8859 110.2368 112.0487 107.4864 107.3686 112.0559 107.6699 119.1547 123.1034 117.6879 119.085 123.1751 117.6777 112.0618 109.6967 109.7321 107.8035 107.7204 109.7751 112.047 109.7045 109.7512 107.8645 107.6709 109.7506 121.9645 122.0784 115.957 121.9569 122.0927 115.9503 109.4831 111.5141 111.5781 107.8214 107.7042 108.5946 111.4488 111.598 109.5084 108.5919 107.8234 107.7271 124.2086 117.401 118.3801 124.2357 117.4067 118.3484 120.1549 121.0329 118.8118 120.1384 121.0604 118.8008 118.756 119.955 121.2886 118.7634 119.9627 121.2733 108.9777 111.9798 112.0024 107.5771 107.6135 108.5031 110.6169 109.7629 111.2147 108.101 108.5505 108.5117 109.7193 110.6571 111.2219 108.0664 108.497 108.5947 111.9871 112.0558 108.9696 108.4723 107.6118 107.5537 110.6533 109.7744 111.1693 108.1184 108.5334 108.5097 111.25 110.6503 109.7192 108.5762 108.4774 108.0826 120.7021 119.7219 119.5759 120.7233 119.6978 119.5789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56 56 57 57 5 5 10 10 11 11 4 4 10 10 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 18 18 19 19 20 20 8 8 8 19 19 19 20 20 20 8 8 8 18 18 18 20 20 20 8 8 8 18 18 18 19 19 19 21 21 22 22 23 23 9 9 9 22 22 22 23 23 23 9 9 9 21 21 21 23 23 23 9 9 9 21 21 21 22 22 22 6 6 16 16 6 6 12 12 7 7 17 17 7 7 13 13 4 4 34 34 5 5 35 35 1 1 8 8 2 2 9 1 1 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 16 16 17 17 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 13 15 15 15 15 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 8 24 9 25 12 14 12 14 12 14 13 15 13 15 13 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 32 8 32 24 34 24 34 9 33 9 33 25 35 25 35 12 16 12 16 12 16 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 13 17 13 17 13 17 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 4 32 4 32 1 24 1 24 5 33 5 33 2 25 2 25 16 54 16 54 17 55 17 55 14 54 14 54 15 55 15 179.9038 0.1563 -179.8984 0.36 -50.2324 132.5041 -169.7422 12.9943 72.1622 -105.1013 -49.7357 133.2021 72.5752 -104.487 -169.3989 13.5389 176.9162 -63.8475 57.7857 55.7379 174.9742 -63.3926 -65.0974 54.139 175.7721 174.8563 -63.5459 55.642 -63.8828 57.715 176.9029 53.9638 175.5616 -65.2505 -177.3647 3.8259 0.0467 -178.7627 177.1992 -3.0457 -0.102 179.6531 -177.1497 3.977 0.0738 -178.7996 176.9608 -3.2743 -0.1401 179.6248 0.0413 -179.8029 -119.6613 60.4945 119.6632 -60.181 179.8981 -61.2087 60.9458 -59.2974 59.5958 -178.2497 59.1048 177.9979 -59.8475 61.3928 -179.4046 -59.3146 -60.8817 58.3208 178.4109 -177.9577 -58.7551 61.3349 179.5617 -61.2811 59.5141 -58.1943 60.9628 -178.242 58.9336 178.0908 -61.114 0.2557 -179.6485 -119.5191 60.5766 119.8187 -60.0855 60.8159 -61.3429 179.7514 -178.3387 59.5025 -59.4031 -59.9593 177.8819 58.9763 61.1737 -179.5724 -59.5063 -61.1257 58.1282 178.1944 -178.1638 -58.9099 61.1562 59.4785 -61.3075 179.5196 -178.3151 60.8989 -58.274 -61.1557 178.0582 58.8853 -179.6753 -0.8767 0.1779 178.9764 -0.247 179.497 179.9 -0.356 -179.7045 -0.841 0.2053 179.0688 -0.2569 179.4812 179.8335 -0.4284 -0.0748 179.863 -179.8354 0.1024 -0.0807 179.8681 -179.8508 0.0979 -179.9428 0.1194 0.3163 -179.6216 -179.8847 0.1664 0.3803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2448999999998 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-0.01217 -0.38207 -0.07625 -0.31514 -0.07592 -0.05050 -0.05422 -0.04426 0.01847 0.01164 -0.00555 -0.00413 -0.54111 -0.46181 -0.00453 0.00451 0.00030 0.00015 -0.00240 -0.00002 0.00038 -0.00013 0.00342 -0.00122 -0.00013 -0.00601 -0.01063 0.00148 0.00620 -0.00177 -0.00132 0.00587 0.00169 -0.00273 0.00601 -0.00307 -0.00590 -0.02783 -0.02052 -0.00001 0.00041 -0.00165 0.00004 0.00027 0.00070 0.00001 0.00084 0.00003 -0.00091 0.00002 0.00013 -0.00004 0.00066 0.00072 0.00003 0.00020 0.00009 0.00010 0.00052 -0.00002 0.00000 0.00008 0.00002 0.00000 -0.00007 0.00852 -0.00496 0.00360 0.00653 -0.00449 0.00178 0.00481 -0.00842 -0.01911 -0.02216 -0.00392 0.00088 0.00942 -0.00039 -0.00219 -0.02461 0.06440 0.00509 -0.03945 0.02086 0.03739 0.06978 0.03248 -0.00635 0.02328 0.00351 -0.04221 0.03921 0.00478 0.00174 0.00184 -0.01978 0.00491 -0.00443 -0.00532 -0.02564 -0.00341 0.00696 0.01265 0.05435 0.00117 0.02241 0.03714 0.01635 0.00395 0.00007 0.00990 -0.00312 -0.03087 0.03859 -0.03060 0.00715 0.00511 0.02642 0.01468 0.02237 -0.00765 -0.01243 -0.00321 0.00313 -0.04116 0.04935 -0.01396 -0.00353 0.00134 -0.00113 -0.00037 0.00312 -0.00415 -0.02212 0.01785 0.52207 1.22002 0.23793 0.10651 -0.15738 -0.16731 -0.15157 0.02078 -0.17209 -0.02581 -0.11399 0.01876 -0.05959 0.02878 0.03198 -0.11706 0.00762 -0.03284 -0.13541 0.18299 0.05663 -0.08474 0.24997 -0.09122 0.23343 0.13112 0.07841 0.26879 -0.14020 0.33653 0.27084 0.06900 -0.09719 0.33102 0.46156 -0.05871 0.27255 -0.00500 -0.10938 0.13044 -0.04053 0.01230 0.26426 -0.06157 -0.06798 0.07192 -0.14747 -0.10953 0.29924 -0.79335 0.33938 -0.35166 -0.08388 0.12173 0.05585 -0.05318 -0.13162 -0.00722 0.16385 0.00243 0.06191 -0.11940 0.17006 -0.10539 -0.11159 0.06276 -0.09442 0.01794 -0.03105 -0.03229 0.17134 -0.15773 0.02888 0.05480 0.00122 -0.07686 -0.16177 -0.09299 -0.06383 -0.11815 -0.16356 0.01456 -0.19939 -0.09201 0.08809 -0.03755 0.15166 0.00596 0.04641 -0.16192 0.03638 0.18766 0.12614 0.17776 -0.22693 -0.06386 0.42224 0.24426 0.00716 0.09272 -0.19521 -0.22152 0.01628 0.01176 -0.02440 0.05050 -0.03657 0.02235 -0.03599 0.10467 -0.05389 -0.08993 -0.09571 -0.01114 -0.12024 0.22036 0.29867 -0.25194 -0.08006 -0.00505 -0.00864 0.06808 0.09611 0.32628 0.22554 0.32059 0.26487 0.20683 0.17640 -0.25112 0.36832 -0.22667 0.60978 0.62262 1.03299 -0.80327 -1.11659 0.47647 -0.10691 -0.28968 0.12230 0.04016 0.17129 0.23840 -0.07319 0.23449 -0.39169 -0.09361 0.18599 -0.51581 -0.00237 -0.19537 0.24677 -0.49594 -0.04648 0.06561 0.00122 -0.16536 -0.02055 -0.34530 -0.18479 -0.19374 -0.05436 -0.27356 -0.14579 0.04678 -0.09568 -0.13550 -0.29183 -0.17383 -0.17322 0.06972 0.02723 -0.20396 0.28928 0.09451 -0.02411 -0.02317 0.06123 -0.24175 -0.01603 -0.28664 -0.15469 -0.26391 -0.28527 -0.07546 -0.06070 0.08970 -0.03559 0.00072 0.28813 0.25557 -0.00225 -0.00873 -0.00147 -0.00954 0.05335 0.03695 0.01259 -0.00090 -0.01350 0.00302 -0.00642 -0.02164 0.03634 -0.02745 -0.06680 0.01856 -0.00013 -0.01532 -0.00032 0.01855 -0.01774 0.00799 0.00698 -0.00202 -0.00028 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 -0.0537 1.1867 -0.0185 1.1881 -151.9845 -154.5412 -133.9772 -0.6040 -15.4922 1.0276 -5.1502 -7.7069 12.8571 -0.6040 -15.4922 1.0276 1.2723 25.7851 0.0942 -1.2692 6.5421 -2.0657 0.1891 5.3316 -0.2030 -3.4213 -8560.5806 -2714.1279 -1912.4636 -13.7478 -514.3605 -2.3678 5.5990 -382.0052 5.5041 -1925.5234 -1414.0531 -775.4151 16.4736 -14.1676 -9.9523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2448999999998 AuxInfo=1/0/N:18,19,20,21,22,23,10,11,14,15,24,25,12,13,4,5,8,9,16,17,6,7,3,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:57OOCC3C3CCC3C3CCC3C3C3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;s6;s7;s3;s3;s4s8;s5s9;s4;s5;s1s8;s2s9;s6;s6;s6;s7;s7;s7;s14s16;s15s17;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2981084 0.1403497 0.1256693 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= 300 300 300 300 300 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 20201 LenP2D= 61774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.85D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 304 304 304 304 304 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1044.00933097742 -1044.20327193880 -0.193940961386 -1044.60184792734 -0.398575988536 -1044.60874335005 -0.006895422712 -1044.63845077509 -0.029707425041 -1044.63984749327 -0.001396718181 -1044.63990882610 -0.000061332827 -1044.63993147366 -0.000022647564 -1044.64024422308 -0.000312749416 -1044.64024465762 -0.000000434546 -1044.64024486569 -0.000000208061 -1044.64024508528 -0.000000219597 -1044.64024511484 -0.000000029561 -1044.64024511591 -0.000000001065 -1044.64024511604 -0.000000000131 -1044.64024511604 0.000000000004 -1044.64024512 16 1.040885259793e+03 -7.037236724346e+03 2.648595571815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 4160749568 MDV= 2937507481 LenX= 2937507481 LenY= 2937408444 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11453748e-02 4.66888435e-01 -7.26847291e-03 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.024950140 -0.024661881 0.005822282 -0.025969926 -0.025093260 -0.002990065 -0.031202672 0.035465468 0.009582628 -0.011638549 0.010965644 -0.012945070 0.074075972 0.050365785 -0.011898447 0.005250594 -0.004316771 0.007150360 -0.019756253 -0.028289306 -0.029177135 0.020580046 -0.044456022 0.051355803 -0.003604661 -0.018977323 -0.019814411 0.007988559 -0.005069666 0.000004868 0.003723922 -0.002343999 -0.003330460 -0.015674641 0.019185980 -0.015565668 -0.017103688 -0.015201025 0.001938194 0.005643441 -0.001117576 -0.010246049 -0.026266637 -0.007400824 0.035290083 -0.015988346 0.024613609 -0.027357262 0.017820432 0.019339188 0.007133369 0.008299516 -0.007104243 0.008780622 0.005819917 0.005041514 0.007432493 -0.006446893 -0.003293446 -0.006831413 -0.007026534 -0.002617015 -0.000261563 -0.000423965 0.006072235 -0.003347943 0.007356373 0.004415299 0.008701526 -0.001155725 0.004600137 -0.007688896 -0.001821442 0.003431937 0.008936026 -0.002877827 -0.000221984 0.004832312 0.005304310 0.003894303 -0.002084438 -0.001692847 -0.004343902 -0.004231254 -0.005532415 0.001733089 0.001119231 0.001083066 -0.003951340 0.004679590 0.003877821 0.000902589 -0.004300328 0.001302176 -0.004970077 0.005949485 0.000154642 -0.003783151 -0.005175346 -0.005303621 0.004936110 -0.000944635 0.006884380 0.005647731 -0.000647599 0.004493776 -0.004794903 0.002072216 -0.001785487 0.006115778 0.000255530 -0.005470613 0.001121608 -0.002133938 0.000529196 0.006724179 0.001838344 0.000590780 -0.003989085 0.006441288 -0.001280845 -0.000940963 -0.007439491 0.001964526 -0.001231284 0.006722529 -0.006824217 -0.002644429 -0.000513725 0.003306222 0.002746571 -0.005661047 0.006037451 0.000663328 0.001700304 0.001608952 0.006331246 -0.001381155 -0.004497159 -0.004512480 -0.000862490 -0.000782643 0.006699697 -0.002418380 0.000394843 -0.004492468 -0.005503467 0.000681272 -0.000501908 0.007396419 -0.003330411 0.002518076 0.005695772 0.006909221 -0.002846300 0.000696741 -0.002067351 -0.000505073 -0.006622507 0.004008219 -0.000227673 -0.008262236 -0.004781030 -0.000498663 0.008049413 0.006004538 0.000145281 -0.013895137 -0.006337902 0.000721658 0.013954127 0.074075972 0.013297559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.68446897876 -1044.68451035000 -0.000041371244 -1044.68451006362 0.000000286378 -1044.68451049794 -0.000000434314 -1044.68451050959 -0.000000011650 -1044.68451051371 -0.000000004118 -1044.68451051406 -0.000000000358 -1044.68451051409 -0.000000000030 -1044.68451051413 -0.000000000031 -1044.68451051 9 1.039116409694e+03 -6.991033432570e+03 2.626557706265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869868. IVT= 318848 IEndB= 318848 NGot= 4160749568 MDV= 2937507481 LenX= 2937507481 LenY= 2937408444 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788415 -18.788396 -9.958935 -9.958878 -9.920524 -9.909708 -9.909674 -9.905223 -9.905121 -9.902232 -9.902202 -9.900706 -9.900682 -9.898230 -9.898196 -9.890674 -9.890520 -9.881292 -9.881278 -9.872319 -9.872289 -9.864640 -9.864623 -9.864405 -9.864361 -0.964397 -0.964382 -0.783729 -0.770497 -0.740756 -0.726958 -0.716082 -0.662596 -0.661404 -0.659248 -0.646479 -0.614706 -0.604176 -0.603855 -0.598219 -0.598172 -0.563764 -0.555492 -0.552151 -0.539470 -0.511104 -0.487714 -0.486642 -0.476394 -0.458095 -0.436099 -0.418725 -0.411892 -0.404621 -0.396032 -0.395339 -0.385317 -0.381686 -0.376424 -0.375465 -0.367425 -0.365782 -0.359825 -0.358002 -0.355700 -0.354868 -0.342641 -0.333989 -0.325392 -0.321308 -0.317998 -0.317445 -0.316462 -0.313218 -0.313049 -0.311778 -0.305529 -0.302864 -0.300521 -0.298462 -0.281376 -0.279041 -0.276833 -0.275684 -0.271150 -0.264695 -0.263673 -0.260877 -0.260752 -0.217161 -0.211464 -0.190140 -0.181360 -0.033505 -0.026064 -0.022630 -0.016828 0.033783 0.034907 0.076054 0.090454 0.092444 0.093310 0.097641 0.099937 0.104916 0.112896 0.121127 0.123858 0.127591 0.131206 0.131864 0.141660 0.144713 0.145321 0.146603 0.153185 0.154699 0.156959 0.160115 0.162537 0.163881 0.173050 0.173298 0.176672 0.179425 0.180295 0.185047 0.186212 0.186268 0.191436 0.192970 0.200618 0.201272 0.204987 0.208168 0.213841 0.219842 0.223789 0.224891 0.226276 0.227157 0.241926 0.248267 0.254656 0.254763 0.257167 0.265487 0.269686 0.273842 0.275457 0.283736 0.285959 0.291722 0.292194 0.294949 0.300764 0.305343 0.305638 0.308342 0.312648 0.320328 0.326594 0.328663 0.341227 0.342115 0.347025 0.355648 0.360265 0.367636 0.373665 0.375784 0.384438 0.385293 0.389812 0.398103 0.401268 0.402254 0.402408 0.408608 0.409402 0.409532 0.414410 0.423125 0.426829 0.428345 0.439278 0.447810 0.451104 0.461427 0.468603 0.468822 0.471504 0.478564 0.486158 0.487128 0.494980 0.501939 0.508219 0.508935 0.512760 0.522175 0.532800 0.545104 0.559880 0.574810 0.585195 0.588789 0.607674 0.622209 0.628451 0.631263 0.635434 0.650197 0.660046 0.670434 0.676125 0.682692 0.693974 0.703289 0.720200 0.729697 0.733727 0.750074 0.763944 0.770209 0.800320 0.815260 0.837453 0.841056 0.880549 0.886310 0.898611 0.902798 0.920749 0.932476 0.940489 0.973553 0.980022 0.981887 0.986169 0.992106 1.003536 1.012097 1.020296 1.042665 1.050207 1.060214 1.071205 1.076452 1.087413 1.092398 1.094508 1.097947 1.108252 1.128259 1.133475 1.146453 1.150249 1.152664 1.164087 1.173068 1.174012 1.182251 1.186136 1.186556 1.188920 1.189173 1.194985 1.198592 1.210663 1.224593 1.261126 1.276603 1.282473 1.288078 1.301084 1.317682 1.332103 1.355656 1.372522 1.412701 1.434092 1.486151 1.500773 1.588239 1.594502 1.762455 1.766326 22.330525 22.397383 22.576741 22.577691 22.592078 22.607332 22.614791 22.620567 22.625604 22.652520 22.655836 22.658659 22.661890 22.663203 22.707513 22.710131 22.729681 22.731888 22.752803 22.756630 22.774748 22.827062 22.834034 41.536879 41.537143 29.116753 29.116751 15.955608 15.955613 15.958657 15.960706 15.960705 15.954380 15.954380 15.953858 15.953870 15.954084 15.954121 15.954252 15.954232 15.952215 15.952192 15.955422 15.956344 15.956016 15.956021 15.956380 15.956377 15.956407 15.956411 2.572413 2.572357 1.456759 1.525100 1.410637 1.390538 1.445384 1.561620 1.592266 1.733382 1.652565 1.339618 1.328640 1.331842 1.332175 1.332480 1.577620 1.568272 1.515421 1.591706 1.417421 1.414157 1.525383 1.512723 1.455965 1.215251 1.394807 1.364888 1.232039 1.069658 1.073395 1.170332 1.229029 0.967121 0.981754 1.096239 1.056165 1.407872 1.138288 1.246429 1.238426 1.225404 1.180436 1.216386 1.145466 1.114059 1.133221 1.214743 1.847505 1.762208 1.273108 1.250335 1.070609 1.157464 1.220305 1.451991 1.421676 1.348378 1.230791 1.452084 1.452058 1.406795 1.562275 1.504964 1.186078 1.206177 1.633563 1.640234 1.396316 1.446363 1.623771 1.645862 1.480643 1.488935 1.140447 1.169689 1.425502 1.606146 1.522397 1.140508 1.322471 1.219627 1.107755 1.089965 1.106781 1.208931 1.093429 1.273617 1.218049 1.209100 1.396581 1.158943 1.346369 1.399656 1.535058 1.236730 1.393449 1.144689 1.256784 0.974761 1.060612 1.027885 1.222726 0.886095 1.001734 1.167392 1.176500 1.161931 1.419704 1.316229 1.193489 1.371056 1.290672 1.217623 1.325684 1.472472 1.307807 1.479594 1.545110 1.457647 1.461401 1.510130 1.566939 1.652123 1.304708 1.455829 1.309121 1.636871 1.465000 1.584136 1.326507 1.414335 1.325188 1.497922 1.272092 1.110693 1.951868 1.610384 1.606443 1.310949 1.381710 2.053590 1.483231 1.682741 1.768749 2.187686 2.023425 1.889123 1.810304 1.790302 1.814290 1.782359 1.074134 1.122494 2.107215 2.004712 1.954072 2.168431 2.315749 1.992833 1.961743 2.013188 2.160111 1.921128 2.549301 2.224084 2.062377 2.505257 2.234445 2.177796 2.153659 1.942637 2.093158 1.815959 1.918870 1.784926 1.823676 1.651360 2.047213 2.111902 1.896952 2.510203 2.651701 2.798926 2.490514 2.185288 2.417790 2.704603 2.355468 2.007732 2.473220 1.952748 2.312526 1.978432 2.141517 2.276842 2.373720 2.462992 2.309027 2.557884 2.513150 2.608439 2.523279 2.381628 2.320536 2.913345 3.081431 2.970753 3.074795 2.851421 2.827978 2.873989 3.161186 2.945498 3.113443 2.995192 2.983693 2.925261 3.034251 2.734679 2.765788 2.976801 2.781940 2.742332 2.673447 2.795887 2.758944 2.640364 2.765927 2.700789 2.721700 2.654149 2.663212 2.671559 2.797119 2.875586 2.655265 2.864389 2.656199 2.784040 2.882982 2.753820 2.668079 2.707093 2.828584 3.001222 2.732315 2.690735 2.729741 2.641480 2.653515 2.905488 2.776010 2.840618 2.766000 3.254965 3.312248 3.279437 2.926214 3.343456 3.080953 3.084018 5.065982 5.038032 57.408241 57.407654 57.411856 57.410865 57.404418 57.402979 57.396234 57.400490 57.401876 57.398177 57.398072 57.399539 57.399590 57.397104 57.401007 57.402883 57.394335 57.391314 57.396633 57.401191 57.397133 57.387156 57.391089 105.845020 105.845026 1.039116409694D+03 PT10091.300S 2017-05-31T00:39:22.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13221 0.85950 0.94359 0.88438 1.15958 1.24528 1.08711 0.38108 0.45998 0.27294 1.13221 0.85950 0.94347 0.88531 1.15954 1.24587 1.08657 0.38056 0.45947 0.27301 1.17433 0.81371 0.71774 0.60518 0.86753 0.85804 0.85993 0.04143 0.04346 0.09273 1.17430 0.81375 0.75057 0.39733 0.86112 0.84993 0.91800 -0.01331 0.00739 -0.32271 1.17429 0.81371 0.75023 0.37682 0.85507 0.85588 0.92556 0.00572 0.00116 -0.31952 1.17435 0.81394 0.72570 0.50491 0.86297 0.86045 0.85542 -0.01825 0.00896 0.02710 1.17435 0.81393 0.72418 0.52165 0.86113 0.86122 0.85846 -0.00873 0.01533 0.02693 1.17426 0.81374 0.75006 0.39521 0.88347 0.86009 0.89966 -0.03484 0.04346 -0.11644 1.17428 0.81375 0.75126 0.40618 0.87993 0.86200 0.89347 -0.03782 0.02719 -0.11164 1.17426 0.81417 0.72487 0.71507 0.91629 0.89704 0.89080 0.23784 0.21100 0.20531 1.17426 0.81416 0.72525 0.71949 0.91976 0.89380 0.89200 0.24349 0.20944 0.20419 1.17426 0.81368 0.74713 0.58084 0.87411 0.84956 0.94247 0.18706 0.17584 0.23017 1.17424 0.81369 0.74748 0.57235 0.87395 0.85816 0.94264 0.18277 0.16045 0.23748 1.17432 0.81394 0.74837 0.55287 0.86722 0.85200 0.92604 0.13535 0.19805 0.17731 1.17427 0.81393 0.74735 0.55030 0.87247 0.86296 0.93248 0.12137 0.19058 0.16909 1.17428 0.81377 0.76880 0.30638 0.79921 0.83527 0.96479 0.08745 0.11883 -0.03304 1.17431 0.81376 0.76947 0.31750 0.79582 0.84172 0.94900 0.08819 0.12258 -0.01685 1.17425 0.81415 0.72564 0.71954 0.91295 0.92004 0.88135 0.21655 0.24315 0.19548 1.17424 0.81423 0.72495 0.70377 0.86807 0.91730 0.93309 0.14998 0.23450 0.23428 1.17424 0.81424 0.72504 0.70277 0.92762 0.85859 0.93121 0.24857 0.14207 0.22223 1.17426 0.81416 0.72552 0.71780 0.91233 0.92008 0.87565 0.21725 0.24322 0.18931 1.17425 0.81423 0.72512 0.70527 0.86186 0.91732 0.93176 0.15173 0.23102 0.23372 1.17425 0.81424 0.72521 0.70452 0.92713 0.85197 0.92960 0.24544 0.14611 0.21984 1.17427 0.81400 0.74089 0.55142 0.88743 0.86329 0.90976 0.21296 0.18195 0.14815 1.17427 0.81399 0.74051 0.55488 0.88857 0.86476 0.90708 0.22226 0.17473 0.16526 0.51435 0.24450 0.51603 0.26756 0.51785 0.25688 0.51582 0.26592 0.51775 0.25923 0.51449 0.24348 0.52250 0.19625 0.52207 0.19308 0.52329 0.21926 0.52353 0.20869 0.51600 0.25344 0.51633 0.26547 0.51532 0.25745 0.51541 0.26996 0.51581 0.27742 0.51293 0.22694 0.51537 0.27753 0.51527 0.26989 0.51351 0.23057 0.51558 0.25818 0.51651 0.26625 0.51591 0.25561 0.51557 0.27071 0.51580 0.27742 0.51309 0.22851 0.51369 0.23226 0.51548 0.27000 0.51547 0.27743 0.52084 0.26831 0.52099 0.26576 0.49257 0.15199 0.49283 0.15329 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 O 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62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13230 0.85943 0.94582 0.90636 1.13115 1.22069 1.10230 0.38140 0.46346 0.31233 1.13230 0.85943 0.94583 0.90633 1.12931 1.21748 1.10738 0.37914 0.45964 0.31824 1.17436 0.81375 0.71859 0.59886 0.85291 0.85855 0.86460 0.06692 0.02741 0.03568 1.17438 0.81382 0.74784 0.43598 0.84528 0.85005 0.88867 0.02176 -0.05024 -0.22736 1.17438 0.81382 0.74787 0.43561 0.84511 0.85564 0.88313 0.02241 -0.07219 -0.20544 1.17439 0.81396 0.72485 0.52162 0.86038 0.84848 0.85014 -0.00618 0.03386 0.01700 1.17439 0.81396 0.72487 0.52153 0.86055 0.84714 0.85139 -0.00679 0.03744 0.01401 1.17439 0.81381 0.74907 0.45671 0.86042 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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 O O C C C C C C C C C C C C C C C C C C C C C C C 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 -0.455246 -0.455100 -0.011623 0.499800 0.499651 0.161485 0.161514 0.350957 0.351426 -0.760439 -0.759525 -0.582222 -0.582089 -0.439927 -0.440294 0.138705 0.138460 -0.754976 -0.730708 -0.730555 -0.755112 -0.730569 -0.730658 -0.441336 -0.440822 0.234168 0.207096 0.231200 0.206898 0.230886 0.234128 0.270233 0.270665 0.247165 0.246680 0.218780 0.213718 0.221779 0.209322 0.201226 0.262805 0.201420 0.210166 0.262345 0.221928 0.213674 0.218721 0.209430 0.201207 0.262476 0.262420 0.210198 0.201399 0.207008 0.206926 0.351578 0.351560 0.00000 -6.98138209e-03 6.22907812e-01 -1.97177343e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0177 1.5833 -0.0501 1.5842 -150.1196 -153.1557 -136.4574 -0.5120 -16.3121 0.4387 -3.5420 -6.5781 10.1201 -0.5120 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0.000014953 0.000010051 0.000000336 0.000002450 0.000001418 0.000003891 -0.000003517 -0.000000150 0.000004796 0.000004147 0.000002999 -0.000005235 0.000011848 0.000004084 -0.000012790 -0.000007362 -0.000008893 -0.000001321 -0.000005982 -0.000012257 -0.000014387 0.000001959 -0.000009223 -0.000011402 0.000002420 -0.000004505 -0.000005571 0.000001921 -0.000004917 -0.000016748 -0.000000625 0.000007620 0.000000526 -0.000002542 -0.000005550 0.000000851 0.000004261 0.000014209 0.000006658 0.000004112 -0.000007484 -0.000001847 308.2448999999998 AuxInfo=1/0/N:18,19,20,21,22,23,10,11,14,15,24,25,12,13,4,5,8,9,16,17,6,7,3,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:57OOCC3C3CCC3C3CCC3C3C3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;s6;s7;s3;s3;s4s8;s5s9;s4;s5;s1s8;s2s9;s6;s6;s6;s7;s7;s7;s14s16;s15s17;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000066237 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2448999999998 0 1 AuxInfo=1/0/N:18,19,20,21,22,23,10,11,14,15,24,25,12,13,4,5,8,9,16,17,6,7,3,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:57OOCC3C3CCC3C3CCC3C3C3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;s6;s7;s3;s3;s4s8;s5s9;s4;s5;s1s8;s2s9;s6;s6;s6;s7;s7;s7;s14s16;s15s17;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18948.inp" -scrdir="/scratch/" chk=000066237-Freq.chk nprocshared=8 mem=31GB #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 000066237 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000201 0.000057 0.065839 0.022920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.521123e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2280.6748171953 314 728 314 93 93 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 57 57 57 1.00e+00 60 F C23H32O2 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 0 308.2448999999998 AuxInfo=1/0/N:18,19,20,21,22,23,10,11,14,15,24,25,12,13,4,5,8,9,16,17,6,7,3,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:57OOCC3C3CCC3C3CCC3C3C3C3C3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;;s6;s7;s3;s3;s4s8;s5s9;s4;s5;s1s8;s2s9;s6;s6;s6;s7;s7;s7;s14s16;s15s17;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2981084 0.1403497 0.1256693 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= 23005 NPrTT= 115102 LenC2= 20201 LenP2D= 61774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.85D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 304 304 304 304 304 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1044.09619748977 -1044.27411020194 -0.177912712172 -1044.64555637051 -0.371446168563 -1044.65275097226 -0.007194601751 -1044.68241388902 -0.029662916765 -1044.68445153178 -0.002037642755 -1044.68454210624 -0.000090574464 -1044.68456286467 -0.000020758425 -1044.68455120719 0.000011657476 -1044.68455221147 -0.000001004275 -1044.68455219255 0.000000018914 -1044.68455278163 -0.000000589076 -1044.68455281832 -0.000000036698 -1044.68455282007 -0.000000001744 -1044.68455282045 -0.000000000377 -1044.68455282052 -0.000000000076 -1044.68455282053 -0.000000000004 -1044.68455282 17 1.039116260275e+03 -6.991032992078e+03 2.626557361788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870396. IVT= 319376 IEndB= 319376 NGot= 4160749568 MDV= 2937506953 LenX= 2937506953 LenY= 2937407916 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= 49455 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 4160748680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238567530. 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 3.90D+02 9.75D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.07D+02 1.69D+00. 171 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 2.13D-01 4.32D-02. 171 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 4.97D-05 4.79D-04. 82 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 7.16D-09 7.25D-06. 6 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 6.36D-13 7.25D-08. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 8.74D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 774 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.322 0.266 248.552 -24.584 -0.176 238.468 458.163 0.695 436.858 -72.857 -0.591 452.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6588.600S 2017-05-31T00:53:26.000+02:00 -18.78842 -18.78841 -9.95894 -9.95889 -9.92052 -9.90971 -9.90968 -9.90522 -9.90513 -9.90224 -9.90221 -9.90070 -9.90068 -9.89824 -9.89820 -9.89067 -9.89053 -9.88129 -9.88128 -9.87232 -9.87229 -9.86464 -9.86462 -9.86441 -9.86436 -0.96440 -0.96438 -0.78373 -0.77050 -0.74076 -0.72696 -0.71608 -0.66260 -0.66141 -0.65925 -0.64648 -0.61471 -0.60418 -0.60386 -0.59822 -0.59817 -0.56377 -0.55550 -0.55216 -0.53947 -0.51110 -0.48772 -0.48664 -0.47640 -0.45810 -0.43610 -0.41873 -0.41189 -0.40462 -0.39603 -0.39534 -0.38532 -0.38169 -0.37643 -0.37547 -0.36742 -0.36578 -0.35983 -0.35800 -0.35570 -0.35487 -0.34264 -0.33399 -0.32539 -0.32131 -0.31800 -0.31745 -0.31646 -0.31322 -0.31305 -0.31178 -0.30553 -0.30286 -0.30052 -0.29846 -0.28138 -0.27904 -0.27683 -0.27568 -0.27115 -0.26470 -0.26367 -0.26088 -0.26075 -0.21717 -0.21147 -0.19014 -0.18136 -0.03351 -0.02607 -0.02263 -0.01683 0.03377 0.03490 0.07605 0.09045 0.09244 0.09330 0.09764 0.09994 0.10492 0.11290 0.12113 0.12386 0.12759 0.13121 0.13187 0.14166 0.14471 0.14532 0.14660 0.15318 0.15469 0.15696 0.16011 0.16253 0.16387 0.17305 0.17330 0.17667 0.17943 0.18029 0.18504 0.18621 0.18627 0.19143 0.19297 0.20062 0.20127 0.20499 0.20816 0.21384 0.21985 0.22379 0.22489 0.22627 0.22716 0.24193 0.24825 0.25465 0.25476 0.25716 0.26548 0.26969 0.27381 0.27542 0.28372 0.28595 0.29172 0.29220 0.29494 0.30076 0.30534 0.30564 0.30834 0.31264 0.32032 0.32659 0.32864 0.34122 0.34211 0.34702 0.35564 0.36027 0.36762 0.37366 0.37578 0.38444 0.38531 0.38982 0.39810 0.40125 0.40225 0.40241 0.40860 0.40941 0.40953 0.41440 0.42314 0.42678 0.42835 0.43929 0.44781 0.45111 0.46143 0.46860 0.46882 0.47151 0.47857 0.48614 0.48713 0.49496 0.50195 0.50823 0.50892 0.51275 0.52217 0.53280 0.54508 0.55986 0.57481 0.58519 0.58878 0.60768 0.62220 0.62843 0.63126 0.63543 0.65020 0.66007 0.67042 0.67612 0.68269 0.69396 0.70328 0.72020 0.72971 0.73372 0.75007 0.76395 0.77021 0.80031 0.81526 0.83748 0.84106 0.88054 0.88631 0.89861 0.90279 0.92075 0.93248 0.94051 0.97355 0.98003 0.98189 0.98616 0.99211 1.00353 1.01209 1.02029 1.04266 1.05020 1.06021 1.07120 1.07645 1.08740 1.09240 1.09451 1.09796 1.10825 1.12825 1.13347 1.14646 1.15024 1.15265 1.16409 1.17307 1.17401 1.18225 1.18613 1.18654 1.18891 1.18917 1.19498 1.19859 1.21065 1.22459 1.26113 1.27660 1.28247 1.28807 1.30108 1.31768 1.33211 1.35565 1.37252 1.41270 1.43409 1.48616 1.50079 1.58822 1.59450 1.76245 1.76632 22.33052 22.39738 22.57674 22.57769 22.59208 22.60733 22.61479 22.62056 22.62560 22.65252 22.65584 22.65866 22.66189 22.66320 22.70751 22.71013 22.72968 22.73189 22.75280 22.75663 22.77475 22.82706 22.83403 41.53687 41.53713 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 O O C C C C C C C C C C C C C C C C C C C C C C C 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 -0.455224 -0.455077 -0.011578 0.499880 0.499666 0.161466 0.161588 0.351069 0.351411 -0.760414 -0.759634 -0.582433 -0.582334 -0.439766 -0.440042 0.138456 0.138116 -0.754988 -0.730690 -0.730566 -0.755228 -0.730525 -0.730635 -0.441212 -0.440664 0.234152 0.207079 0.231191 0.206903 0.230894 0.234143 0.270257 0.270706 0.247166 0.246679 0.218798 0.213723 0.221796 0.209301 0.201210 0.262796 0.201435 0.210182 0.262336 0.221951 0.213701 0.218760 0.209412 0.201207 0.262465 0.262415 0.210205 0.201399 0.207004 0.206920 0.351593 0.351582 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C C C C C C C C C C C C C -0.103631 -0.103495 -0.011578 0.499880 0.499666 0.161466 0.161588 0.351069 0.351411 -0.087992 -0.087694 -0.312176 -0.311628 -0.192600 -0.193363 0.138456 0.138116 -0.100671 -0.057383 -0.056614 -0.100815 -0.057441 -0.056616 -0.234208 -0.233744 0.00000 5.46685402e-03 6.23346142e-01 6.13131974e-03 2.79322059e+02 2.66006787e-01 2.48551721e+02 -2.45843139e+01 -1.75961834e-01 2.38467815e+02 -4.2499 -0.0006 0.0001 0.0002 8.9281 15.0234 15.5916 22.8846 32.6906 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3007 22.1527 32.6505 62.2838 72.2187 107.6476 112.1061 115.3864 140.6535 143.6907 193.5987 204.5121 210.1642 231.4388 233.8077 250.3928 252.1581 257.4429 260.9777 262.2773 270.7211 287.1266 307.4490 313.8948 315.5304 319.5112 322.9116 335.7704 336.4630 347.3711 352.2996 360.5764 366.1127 378.6577 389.8304 391.1885 392.6871 395.2706 450.8543 472.4986 480.2331 493.7782 494.1395 504.2093 556.3947 559.4620 569.9893 639.4742 643.5754 659.9264 693.9762 707.8305 745.4968 748.5418 753.5025 801.7780 802.5790 803.6255 808.6326 863.3369 894.0703 914.0480 914.4118 921.9011 922.1251 929.8534 932.5805 933.4371 937.3397 938.5297 947.8076 951.0393 951.5748 1002.4081 1020.7709 1021.6086 1032.7836 1033.2973 1068.4908 1071.3125 1093.5733 1126.5487 1134.9617 1145.8901 1159.2293 1176.0247 1177.8789 1203.3163 1203.6265 1215.8473 1216.3474 1220.3509 1232.4247 1234.9545 1242.1333 1274.7825 1278.9216 1314.8892 1316.4173 1371.1440 1372.2633 1372.5366 1372.9245 1373.5717 1377.6772 1383.1609 1393.4898 1394.3476 1396.6095 1403.4145 1406.0181 1456.2522 1456.5019 1465.8259 1469.8488 1470.9154 1473.9117 1475.9941 1476.2370 1477.8733 1478.0223 1486.4889 1486.7881 1489.2167 1489.6865 1501.3074 1501.4980 1506.7087 1506.8734 1592.9350 1597.2348 1612.0580 1612.6123 2970.7074 2970.7132 2973.9399 2974.1200 2975.2538 2978.2692 2978.3395 2978.6625 3060.3023 3060.3612 3063.2751 3063.3366 3069.1696 3069.6332 3069.8445 3072.1137 3072.5642 3072.6721 3082.7494 3084.3483 3098.7293 3099.0723 3104.3150 3105.4289 3107.5694 3108.0751 3150.4069 3150.7624 3155.4160 3156.5535 3570.8064 3570.9146 3.7907 3.9123 4.3340 3.0444 3.2837 3.9059 4.0726 3.4092 3.7749 3.4790 2.2398 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