Gaussian 09 GINC-KIMIK2077 CBGUSER 000100986 EM64L-G09RevD.01 25-Jul-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 248.19139999999987 0 1 AuxInfo=1/0/N:14,19,10,11,12,15,16,17,9,18,13,4,7,5,8,20,3,6,2,1/E:(3,4,5)(6,7,8)/CRV:16.3,19.1/rA:56OO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s7;s5;s3;s3;s3;s8;s5;s6;s6;s6;s1s9;s8;s1s2s13;s4;s4;s5;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31600.inp" -scrdir="/scratch/" chk=000100986.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100986 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 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 18 18 19 19 19 18 20 20 4 10 11 12 5 21 22 9 14 23 7 15 16 17 8 24 25 13 19 26 18 27 28 29 30 31 32 33 34 35 36 37 20 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4312 1.3659 1.2233 1.5558 1.5426 1.5392 1.5359 1.55 1.0977 1.0991 1.5417 1.535 1.0934 1.557 1.5432 1.5391 1.5346 1.551 1.0994 1.0987 1.5432 1.535 1.0934 1.5256 1.0976 1.0981 1.0959 1.0898 1.097 1.0957 1.0972 1.0943 1.0957 1.0956 1.0958 1.5141 1.0977 1.0887 1.0946 1.0918 1.095 1.0959 1.0959 1.096 1.0944 1.0956 1.0964 1.0942 1.0952 1.0968 1.0954 1.0949 1.0953 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 4 10 10 11 3 3 3 5 5 21 4 4 4 9 9 14 7 7 7 15 15 16 6 6 6 8 8 24 7 7 7 13 13 19 5 5 5 18 18 27 3 3 3 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 8 8 8 20 20 38 5 5 5 40 40 41 6 6 6 43 43 44 6 6 6 46 46 47 6 6 6 49 49 50 1 1 1 9 9 52 8 8 8 54 54 55 1 1 2 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 18 18 18 19 19 19 19 19 19 20 20 20 20 10 11 12 11 12 12 5 21 22 21 22 22 9 14 23 14 23 23 15 16 17 16 17 17 8 24 25 24 25 25 13 19 26 19 26 26 18 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 9 52 53 52 53 53 54 55 56 55 56 56 2 13 13 115.4921 108.0814 110.8428 111.9806 108.1369 108.3324 109.351 116.348 110.96 106.4635 110.6027 106.5938 105.0666 111.8364 110.3864 110.7895 108.7102 105.7352 109.2433 107.9162 110.8393 112.5505 108.0576 108.2688 109.0716 117.1664 107.2059 109.4946 107.7123 109.1032 105.5123 110.7225 111.1328 109.7679 108.0907 110.5471 106.4879 113.2756 110.4882 109.8659 110.4842 107.2683 105.0861 111.2074 113.6213 110.4422 107.9922 107.0344 106.2107 111.258 110.3354 113.0668 106.8574 109.0599 105.9478 111.5828 110.9577 110.935 107.667 107.8069 107.7224 113.1124 110.076 114.1682 107.5964 106.1947 105.1839 111.7664 111.2801 111.7123 105.6235 107.318 108.8673 111.0395 111.2417 111.4059 107.7889 107.6401 107.5442 112.1556 111.1988 110.9218 108.0643 106.7432 107.5299 111.8887 111.4868 110.712 109.3438 106.0635 107.0934 108.6706 106.8939 111.2528 110.0199 112.9798 106.8405 111.3829 111.2843 110.4711 108.252 107.8259 107.4686 125.8337 109.022 125.1234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 18 18 10 10 10 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 3 3 3 21 21 21 22 22 22 4 4 4 14 14 14 23 23 23 4 4 4 9 9 9 23 23 23 15 15 15 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 7 7 7 15 15 15 17 17 17 7 7 7 15 15 15 16 16 16 6 6 6 24 24 24 25 25 25 7 7 7 19 19 19 26 26 26 7 7 7 13 13 13 26 26 26 5 5 5 27 27 27 28 28 28 8 8 38 38 39 39 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 18 18 18 20 20 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 9 52 53 2 13 5 21 22 5 21 22 5 21 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 14 23 9 14 23 9 14 23 18 27 28 18 27 28 18 27 28 40 41 42 40 41 42 40 41 42 8 24 25 8 24 25 8 24 25 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 13 19 26 13 19 26 13 19 26 20 38 39 20 38 39 20 38 39 54 55 56 54 55 56 54 55 56 1 52 53 1 52 53 1 52 53 1 2 1 2 1 2 -89.9985 151.2973 35.0024 -0.0014 178.4022 -87.3861 40.2197 154.0146 30.953 158.5589 -87.6463 153.3661 -79.028 34.7668 -55.2395 66.8552 -173.9233 -175.2927 -53.1979 66.0236 66.2921 -171.6131 -52.3916 55.415 173.8414 -67.7137 173.7206 -67.8531 50.5918 -68.5156 49.9108 168.3557 177.3975 -62.5361 57.1691 58.2976 178.364 -61.9307 -59.3436 60.7227 -179.572 -162.0489 76.7809 -44.3625 70.1699 -51.0004 -172.1437 -43.5206 -164.6909 74.1658 158.6402 -76.7901 38.7049 -79.2241 45.3456 160.8407 37.9658 162.5355 -81.9695 164.4128 -77.7652 44.1478 41.4008 159.2228 -78.8642 -73.5282 44.2937 166.2068 -176.1033 -54.9789 59.0142 -57.9626 63.1618 177.1548 64.4918 -174.3837 -60.3907 -60.6056 59.4416 179.4256 179.4834 -60.4693 59.5146 61.4785 -178.4743 -58.4903 69.6681 -51.4653 -171.0785 -172.2772 66.5894 -53.0238 -54.7879 -175.9213 64.4655 -72.5613 50.2439 169.3579 168.2391 -68.9557 50.1583 50.8834 173.6886 -67.1974 -83.8847 155.9718 38.4399 155.2561 35.1126 -82.4193 41.1937 -78.9498 163.5183 161.2662 -78.3401 39.6721 -76.7891 43.6045 161.6167 39.3977 159.7913 -82.1964 59.2673 -179.835 -60.5402 -62.4244 58.4733 177.7681 178.7756 -60.3267 58.9682 -178.9896 -62.2721 57.0311 56.4386 173.1561 -67.5407 -57.583 59.1345 178.4377 -59.7052 118.7124 178.4985 -3.0838 66.274 -115.3084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 336 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 90628 LenC2= 15294 LenP2D= 46295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.87D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00152 0.00203 0.00232 0.00237 0.00246 0.00270 0.00291 0.00301 0.00306 0.00339 0.00353 0.00408 0.00455 0.00579 0.00747 0.01162 0.02262 0.03249 0.03349 0.03472 0.03495 0.03650 0.03931 0.04322 0.04401 0.04534 0.04593 0.04615 0.04702 0.04767 0.04879 0.04995 0.05030 0.05057 0.05189 0.05218 0.05287 0.05301 0.05302 0.05325 0.05358 0.05384 0.05417 0.05436 0.05447 0.05461 0.05482 0.05484 0.05491 0.05505 0.05517 0.05538 0.05575 0.05633 0.05859 0.05974 0.08423 0.08976 0.09162 0.09568 0.11782 0.12335 0.12640 0.12743 0.13118 0.13671 0.14491 0.14577 0.14666 0.15153 0.15333 0.15775 0.15884 0.15895 0.15979 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16006 0.16008 0.16020 0.16035 0.16052 0.16109 0.16129 0.16256 0.16630 0.17247 0.17891 0.18686 0.19874 0.21513 0.22863 0.24288 0.25061 0.25448 0.26020 0.26856 0.27433 0.27797 0.28056 0.28330 0.28436 0.28533 0.28618 0.28808 0.28890 0.29097 0.29404 0.29705 0.30299 0.30847 0.31034 0.33161 0.33718 0.33759 0.33841 0.33866 0.33925 0.33941 0.33957 0.34004 0.34033 0.34064 0.34084 0.34118 0.34130 0.34142 0.34146 0.34151 0.34155 0.34162 0.34169 0.34190 0.34198 0.34205 0.34216 0.34221 0.34245 0.34272 0.34283 0.34325 0.34381 0.34419 0.34439 0.34526 0.34600 0.34755 0.35499 0.39252 0.41419 0.51648 0.91327 RFO step: Lambda=-5.95423803D-08. 1 2 3 0.00162301 0.00000137 0.00000000 0.00000081 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 2.82450 2.65257 2.36819 2.96464 2.93715 2.93155 2.94139 2.94329 2.10036 2.09945 2.94494 2.92738 2.10051 2.95794 2.93529 2.93483 2.93273 2.94749 2.09658 2.09897 2.95366 2.92469 2.09215 2.90169 2.09364 2.09346 2.09148 2.08341 2.09199 2.09194 2.09118 2.08903 2.09084 2.09126 2.09184 2.86788 2.08691 2.08656 2.08847 2.08504 2.09093 2.09136 2.09165 2.09098 2.08957 2.09152 2.09098 2.08937 2.09208 2.09130 2.08470 2.08563 2.09179 2.08958 2.08904 2.03513 1.95948 1.94283 1.86794 1.91812 1.87770 1.89486 2.09645 1.88823 1.86354 1.89326 1.85842 1.84935 1.88987 1.99238 1.88022 1.93144 1.87665 1.88934 1.88250 1.92300 1.95111 1.89735 1.90085 1.90805 2.04422 1.86909 1.89386 1.89572 1.90386 1.84717 1.93396 1.94129 1.90605 1.92551 1.86860 1.88626 1.97817 1.91036 1.90987 1.90359 1.88588 1.87299 1.93209 1.96394 1.92407 1.88177 1.88012 1.87894 1.93987 1.92703 1.95297 1.88080 1.88400 1.87634 1.93616 1.93911 1.93619 1.88480 1.88231 1.88303 1.97022 1.91519 1.90867 1.87948 1.89349 1.89523 1.94564 1.95286 1.93142 1.86974 1.87638 1.88445 1.93842 1.93875 1.93526 1.88349 1.88311 1.88253 1.95149 1.93619 1.92998 1.88452 1.87613 1.88290 1.95158 1.94008 1.92472 1.88966 1.87695 1.87812 1.92548 1.81319 1.89030 1.94669 1.95540 1.92687 1.93487 1.95285 1.92987 1.87652 1.88275 1.88437 2.14588 1.92532 2.21198 -1.56062 2.63414 0.58531 -0.03820 3.09873 -1.43218 0.75270 2.73644 0.72652 2.91140 -1.38804 2.79451 -1.30380 0.67994 -0.98284 1.12412 -3.06134 3.12791 -1.04832 1.04940 1.06786 -3.10837 -1.01065 0.94433 3.03059 -1.16340 3.12637 -1.07056 1.01863 -1.10742 0.97884 3.06803 3.07358 -1.11278 0.98183 0.96432 3.06115 -1.12743 -1.11070 0.98613 3.08074 -3.02067 1.10280 -0.99591 1.08000 -1.07972 3.10476 -0.90359 -3.06331 1.12117 2.85240 -1.30166 0.74632 -1.23488 0.89425 2.94223 0.82532 2.95445 -1.28076 2.99182 -1.19792 0.90445 0.85466 2.94810 -1.23271 -1.19777 0.89567 2.99805 3.06456 -1.08596 0.90071 -1.15005 0.98262 2.96929 0.97534 3.10801 -1.18851 -1.08000 1.01644 3.10956 3.11826 -1.06849 1.02463 1.04075 3.13718 -1.05288 1.08057 -1.02425 -3.11268 3.14003 1.03520 -1.05322 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0.00013 -0.00010 0.00001 0.00010 -0.00005 -0.00031 0.00004 0.00003 0.00007 0.00008 0.00011 0.00003 -0.00007 0.00008 0.00000 -0.00003 -0.00001 0.00005 -0.00004 -0.00003 -0.00004 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00023 -0.00014 0.00000 0.00008 0.00011 0.00020 0.00003 0.00005 0.00003 -0.00009 -0.00003 0.00000 -0.00009 0.00014 0.00002 0.00004 -0.00006 -0.00005 0.00001 -0.00007 0.00002 -0.00002 0.00004 0.00002 0.00023 -0.00006 -0.00015 0.00003 0.00002 -0.00008 0.00039 -0.00016 -0.00021 0.00001 0.00002 -0.00007 0.00007 -0.00011 -0.00005 0.00002 -0.00002 0.00010 -0.00003 -0.00010 0.00013 0.00262 0.00250 0.00276 0.00007 -0.00057 0.00025 0.00020 0.00020 0.00026 0.00021 0.00021 0.00027 0.00022 0.00022 -0.00005 -0.00008 -0.00008 -0.00014 -0.00017 -0.00018 -0.00005 -0.00008 -0.00008 0.00015 0.00010 0.00006 0.00016 0.00011 0.00007 0.00009 0.00004 0.00000 0.00004 0.00004 -0.00002 0.00007 0.00008 0.00002 0.00015 0.00016 0.00010 -0.00023 -0.00004 -0.00008 -0.00027 -0.00008 -0.00012 -0.00018 0.00001 -0.00003 -0.00086 -0.00095 -0.00077 -0.00098 -0.00107 -0.00089 -0.00107 -0.00116 -0.00098 -0.00051 -0.00057 -0.00052 -0.00050 -0.00056 -0.00050 -0.00041 -0.00047 -0.00042 -0.00046 -0.00059 -0.00057 -0.00059 -0.00072 -0.00070 -0.00046 -0.00059 -0.00057 -0.00093 -0.00085 -0.00081 -0.00067 -0.00059 -0.00055 -0.00063 -0.00055 -0.00051 -0.00036 -0.00029 -0.00029 -0.00049 -0.00042 -0.00042 -0.00065 -0.00059 -0.00059 -0.00018 -0.00002 -0.00026 -0.00028 -0.00012 -0.00035 -0.00020 -0.00004 -0.00028 0.00099 0.00094 0.00099 0.00114 0.00109 0.00115 0.00119 0.00115 0.00120 0.00014 0.00000 0.00016 0.00025 0.00011 0.00027 0.00025 0.00011 0.00027 -0.00062 -0.00063 -0.00062 -0.00062 -0.00062 -0.00061 -0.00071 -0.00072 -0.00070 -0.00068 -0.00063 -0.00071 -0.00057 -0.00052 -0.00059 -0.00079 -0.00074 -0.00081 -0.00345 -0.00412 -0.00319 -0.00385 -0.00353 -0.00420 2.82465 2.65249 2.36816 2.96470 2.93716 2.93159 2.94132 2.94337 2.10037 2.09943 2.94493 2.92734 2.10049 2.95798 2.93524 2.93493 2.93269 2.94757 2.09656 2.09898 2.95367 2.92462 2.09216 2.90154 2.09358 2.09348 2.09149 2.08340 2.09200 2.09193 2.09119 2.08901 2.09082 2.09126 2.09185 2.86786 2.08692 2.08651 2.08850 2.08505 2.09092 2.09137 2.09164 2.09099 2.08956 2.09154 2.09098 2.08935 2.09208 2.09131 2.08471 2.08567 2.09177 2.08957 2.08905 2.03492 1.95944 1.94294 1.86797 1.91808 1.87769 1.89481 2.09646 1.88832 1.86356 1.89316 1.85844 1.84931 1.89001 1.99231 1.88033 1.93126 1.87666 1.88935 1.88250 1.92279 1.95144 1.89734 1.90070 1.90809 2.04422 1.86901 1.89402 1.89568 1.90384 1.84716 1.93387 1.94142 1.90595 1.92552 1.86870 1.88621 1.97785 1.91039 1.90990 1.90366 1.88596 1.87310 1.93212 1.96388 1.92415 1.88176 1.88008 1.87893 1.93992 1.92699 1.95295 1.88076 1.88406 1.87634 1.93617 1.93909 1.93621 1.88481 1.88234 1.88299 1.96999 1.91505 1.90867 1.87956 1.89360 1.89543 1.94567 1.95291 1.93145 1.86965 1.87636 1.88445 1.93833 1.93889 1.93528 1.88353 1.88305 1.88248 1.95149 1.93612 1.93000 1.88451 1.87617 1.88292 1.95181 1.94002 1.92457 1.88969 1.87697 1.87805 1.92587 1.81303 1.89009 1.94670 1.95542 1.92679 1.93493 1.95274 1.92982 1.87654 1.88274 1.88447 2.14585 1.92522 2.21211 -1.55800 2.63664 0.58807 -0.03814 3.09816 -1.43194 0.75290 2.73664 0.72678 2.91161 -1.38783 2.79478 -1.30358 0.68017 -0.98289 1.12404 -3.06143 3.12777 -1.04849 1.04923 1.06781 -3.10845 -1.01073 0.94448 3.03070 -1.16334 3.12653 -1.07045 1.01871 -1.10733 0.97888 3.06804 3.07361 -1.11274 0.98181 0.96439 3.06123 -1.12741 -1.11055 0.98628 3.08083 -3.02090 1.10276 -0.99599 1.07973 -1.07980 3.10464 -0.90377 -3.06330 1.12114 2.85154 -1.30261 0.74555 -1.23586 0.89318 2.94133 0.82425 2.95329 -1.28175 2.99131 -1.19850 0.90394 0.85416 2.94754 -1.23321 -1.19819 0.89519 2.99763 3.06410 -1.08655 0.90014 -1.15064 0.98190 2.96859 0.97487 3.10741 -1.18908 -1.08093 1.01559 3.10875 3.11759 -1.06908 1.02408 1.04011 3.13663 -1.05339 1.08022 -1.02455 -3.11297 3.13954 1.03478 -1.05365 -1.07082 3.10761 1.01919 -1.09591 1.01841 3.09971 3.10878 -1.06008 1.02122 1.03804 -3.13082 -1.04953 -1.70738 2.42713 0.34683 2.45712 0.30845 -1.77186 0.45158 -1.69709 2.50579 3.01021 -1.17672 0.90058 -1.11515 0.98112 3.05841 0.93338 3.02964 -1.17625 1.02680 3.12146 -1.06050 -1.12665 0.96801 3.06924 3.11887 -1.06966 1.03156 -3.05394 -1.04819 1.12181 1.09646 3.10221 -1.01098 -0.93445 1.07130 -3.04189 -1.16314 1.97291 3.00353 -0.14360 0.95505 -2.19208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.005924 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.298261e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 3 3 4 4 4 5 5 5 6 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 18 18 19 19 19 18 20 20 4 10 11 12 5 21 22 9 14 23 7 15 16 17 8 24 25 13 19 26 18 27 28 29 30 31 32 33 34 35 36 37 20 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4947 1.4037 1.2532 1.5688 1.5543 1.5513 1.5565 1.5575 1.1115 1.111 1.5584 1.5491 1.1115 1.5653 1.5533 1.553 1.5519 1.5597 1.1095 1.1107 1.563 1.5477 1.1071 1.5355 1.1079 1.1078 1.1068 1.1025 1.107 1.107 1.1066 1.1055 1.1064 1.1066 1.107 1.5176 1.1043 1.1042 1.1052 1.1034 1.1065 1.1067 1.1069 1.1065 1.1058 1.1068 1.1065 1.1056 1.1071 1.1067 1.1032 1.1037 1.1069 1.1058 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 4 4 4 10 10 11 3 3 3 5 5 21 4 4 4 9 9 14 7 7 7 15 15 16 6 6 6 8 8 24 7 7 7 13 13 19 5 5 5 18 18 27 3 3 3 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 8 8 8 20 20 38 5 5 5 40 40 41 6 6 6 43 43 44 6 6 6 46 46 47 6 6 6 49 49 50 1 1 1 9 9 52 8 8 8 54 54 55 1 1 2 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 18 18 18 19 19 19 19 19 19 20 20 20 20 10 11 12 11 12 12 5 21 22 21 22 22 9 14 23 14 23 23 15 16 17 16 17 17 8 24 25 24 25 25 13 19 26 19 26 26 18 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 9 52 53 52 53 53 54 55 56 55 56 56 2 13 13 116.6041 112.2698 111.3159 107.0253 109.9002 107.5846 108.5676 120.1176 108.1875 106.7727 108.4757 106.4799 105.9599 108.2817 114.1551 107.7285 110.6636 107.524 108.2514 107.8594 110.1799 111.7906 108.7099 108.9105 109.323 117.1254 107.091 108.5099 108.6169 109.0832 105.8352 110.8075 111.2278 109.2089 110.3234 107.0627 108.0746 113.3406 109.4554 109.4273 109.0676 108.0532 107.3142 110.7005 112.5257 110.2411 107.8173 107.7227 107.6551 111.1464 110.4109 111.8972 107.7622 107.9453 107.5062 110.9337 111.1029 110.9356 107.9913 107.8485 107.8896 112.8854 109.7322 109.359 107.6862 108.4887 108.5886 111.4769 111.8909 110.6621 107.1284 107.5088 107.971 111.0632 111.0823 110.8822 107.9159 107.8941 107.861 111.8119 110.9355 110.5799 107.9752 107.4942 107.882 111.8172 111.1584 110.2783 108.2694 107.5416 107.6085 110.3216 103.8879 108.306 111.5372 112.0362 110.4014 110.8598 111.8901 110.5733 107.5169 107.8739 107.9666 122.9498 110.3124 126.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 18 18 10 10 10 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 3 3 3 21 21 21 22 22 22 4 4 4 14 14 14 23 23 23 4 4 4 9 9 9 23 23 23 15 15 15 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 7 7 7 15 15 15 17 17 17 7 7 7 15 15 15 16 16 16 6 6 6 24 24 24 25 25 25 7 7 7 19 19 19 26 26 26 7 7 7 13 13 13 26 26 26 5 5 5 27 27 27 28 28 28 8 8 38 38 39 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 18 18 18 20 20 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 9 52 53 2 13 5 21 22 5 21 22 5 21 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 14 23 9 14 23 9 14 23 18 27 28 18 27 28 18 27 28 40 41 42 40 41 42 40 41 42 8 24 25 8 24 25 8 24 25 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 13 19 26 13 19 26 13 19 26 20 38 39 20 38 39 20 38 39 54 55 56 54 55 56 54 55 56 1 52 53 1 52 53 1 52 53 1 2 1 2 1 -89.4168 150.9249 33.5356 -2.1889 177.5441 -82.0582 43.1264 156.7863 41.6265 166.811 -79.5291 160.1134 -74.7021 38.9578 -56.3123 64.4073 -175.402 179.2161 -60.0643 60.1264 61.1837 -178.0967 -57.906 54.1064 173.6402 -66.6581 179.1278 -61.3383 58.3634 -63.4503 56.0836 175.7853 176.1029 -63.7578 56.2545 55.2516 175.391 -64.5967 -63.6384 56.5009 176.5132 -173.0718 63.1856 -57.0614 61.8794 -61.8632 177.8899 -51.772 -175.5146 64.2384 163.4305 -74.5794 42.7609 -70.7533 51.2368 168.5771 47.2872 169.2774 -73.3823 171.4186 -68.636 51.8214 48.9683 168.9137 -70.6289 -68.6274 51.318 171.7755 175.5862 -62.2207 51.607 -65.893 56.3001 170.1279 55.8826 178.0757 -68.0966 -61.8794 58.2376 178.1646 178.6631 -61.2199 58.7071 59.6303 179.7473 -60.3257 61.9124 -58.6854 -178.3432 179.9104 59.3126 -60.3452 -61.3158 178.0864 58.4286 -62.7806 58.352 177.6148 178.136 -60.7314 58.5314 59.4869 -179.3805 -60.1177 -97.8825 139.0104 19.8146 140.7173 17.6102 -101.5856 25.8056 -97.3015 143.5027 172.4642 -67.4207 51.5902 -63.9077 56.2075 175.2183 53.4642 173.5793 -67.4099 58.8674 178.8829 -60.7268 -64.5168 55.4987 175.889 178.7386 -61.2459 59.1444 -174.9386 -60.0203 64.3153 62.8553 177.7736 -57.8908 -53.4949 61.4234 -174.241 -66.4454 113.275 172.2725 -8.0072 54.9229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:14,19,10,11,12,15,16,17,9,18,13,4,7,5,8,20,3,6,2,1/E:(3,4,5)(6,7,8)/CRV:16.3,19.1/rA:56OO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s7;s5;s3;s3;s3;s8;s5;s6;s6;s6;s1s9;s8;s1s2s13;s4;s4;s5;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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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 H 1S 2S 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 1 -0.0793 -2.1377 -0.4275 2.1814 -121.9557 -138.6115 -126.7229 0.6422 1.5701 -1.1090 7.1410 -9.5148 2.3738 0.6422 1.5701 -1.1090 23.2898 -11.3545 -4.6129 8.6661 14.5323 -6.6319 4.5860 8.8091 -6.8364 0.4111 -12611.2448 -1892.3597 -967.2799 133.6223 23.2866 14.3282 -6.0853 -7.6173 -16.7329 -2378.0660 -2260.8348 -439.6188 5.9259 4.7637 -7.8809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:14,19,10,11,12,15,16,17,9,18,13,4,7,5,8,20,3,6,2,1/E:(3,4,5)(6,7,8)/CRV:16.3,19.1/rA:56OO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s7;s5;s3;s3;s3;s8;s5;s6;s6;s6;s1s9;s8;s1s2s13;s4;s4;s5;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5681657 0.1030582 0.0961435 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= 262 262 262 262 262 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 90628 LenC2= 15068 LenP2D= 45443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.73D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.126659662018 -856.367938037267 -0.241278375249 -856.634088479004 -0.266150441737 -855.117671414912 1.516417064093 -856.602308823848 -1.484637408937 -856.784842909292 -0.182534085443 -856.785043901190 -0.000200991898 -856.785516245825 -0.000472344636 -856.785537430622 -0.000021184796 -856.785639298228 -0.000101867606 -856.785641490972 -0.000002192744 -856.785640580037 0.000000910935 -856.785641742995 -0.000001162958 -856.785641787822 -0.000000044827 -856.785641788578 -0.000000000756 -856.785641788636 -0.000000000058 -856.785641788658 -0.000000000022 -856.785641789 17 8.532755002672e+02 -5.309155175093e+03 1.940541253531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243878 IEndB= 243878 NGot= 402653184 MDV= 402500203 LenX= 402500203 LenY= 402425778 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11973938e-02 -8.41024024e-01 -1.68184359e-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 8 8 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 0.011099750 -0.011504840 -0.011479710 -0.027859630 0.035589809 0.003712098 -0.005330120 0.018921082 -0.000945611 0.008529645 -0.015615816 -0.013317700 0.004557780 0.009193949 0.015492612 0.002452835 -0.001917748 0.001647299 -0.006830816 -0.004176651 -0.000238654 0.010830280 0.004320511 0.000883504 -0.003349523 -0.006653180 0.005246598 -0.010455789 -0.003383864 0.002135905 -0.004982853 -0.006521000 -0.002067919 0.005950111 -0.000579596 0.002055069 -0.005138950 0.008426961 -0.002540764 -0.000259263 0.005615745 -0.009263541 0.000450741 0.001749686 0.001636956 -0.001623090 -0.001090129 0.000235914 -0.000628153 -0.001396389 -0.004707568 -0.028285664 -0.005666450 -0.006586036 0.000322850 -0.003746367 0.002107519 0.042556345 -0.015891727 0.012542382 -0.001352461 0.004774813 0.005016582 0.005099856 -0.007791246 0.000222654 -0.004630094 -0.004603899 -0.006771983 0.001340963 -0.004104581 0.005882976 0.004543728 0.006056065 -0.001644902 -0.003116554 -0.004912213 -0.006579249 0.000977403 0.006580874 0.003610827 0.001641526 -0.007594431 -0.000078831 0.001108617 0.000604702 0.006831601 0.003702651 0.006524337 -0.003047147 -0.007326268 -0.002464957 -0.001098982 0.005217475 -0.003570904 -0.003932489 -0.006407446 -0.003028746 -0.000363853 0.002772906 0.005714140 -0.001618432 -0.006241913 0.000045680 -0.001860265 0.004460088 -0.005688392 -0.002322557 0.000561764 -0.000496009 0.007254242 0.000410496 0.003461118 0.004543048 0.005651543 -0.007279015 -0.006491278 0.006108044 0.004875885 -0.002197581 -0.008475997 0.002271063 -0.001211403 -0.001021754 0.000372851 0.005978309 0.004819182 0.005550204 -0.000121428 0.000795342 -0.002799783 0.006569641 0.000879624 -0.004171653 -0.005139068 -0.006710387 0.002167518 -0.000994567 0.000103086 -0.002917357 0.006733845 0.003000144 -0.004143503 -0.004378548 -0.006354823 0.002765145 -0.001123036 0.003026481 0.006647193 -0.000686821 0.003489751 -0.005112385 -0.003712616 0.001778755 -0.005773697 -0.003989281 -0.000091939 0.008095050 0.002355052 0.004035238 0.005456073 0.002176326 -0.006279805 0.003810679 0.000527464 0.000478290 -0.004994607 0.005113397 0.042556345 0.007583177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.804414548169 -856.804431991184 -0.000017443015 -856.804431730522 0.000000260662 -856.804432034465 -0.000000303942 -856.804432046175 -0.000000011711 -856.804432047503 -0.000000001328 -856.804432047569 -0.000000000066 -856.804432047634 -0.000000000065 -856.804432048 8 8.521263682420e+02 -5.245306819198e+03 1.909378319758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243878 IEndB= 243878 NGot= 402653184 MDV= 402500203 LenX= 402500203 LenY= 402425778 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797270 -18.753337 -10.020301 -9.947361 -9.910432 -9.909846 -9.905557 -9.903632 -9.903593 -9.893732 -9.886834 -9.886360 -9.879561 -9.879043 -9.878123 -9.878093 -9.877825 -9.877474 -9.877217 -9.875210 -0.997128 -0.920923 -0.751539 -0.747963 -0.723928 -0.714377 -0.670046 -0.636462 -0.615643 -0.611257 -0.610991 -0.610540 -0.605792 -0.604173 -0.575628 -0.520456 -0.509178 -0.492744 -0.472061 -0.466261 -0.442847 -0.424028 -0.418377 -0.409568 -0.404993 -0.398308 -0.395759 -0.390523 -0.384749 -0.379207 -0.374735 -0.369629 -0.362190 -0.358028 -0.348411 -0.345172 -0.337607 -0.335235 -0.333022 -0.331459 -0.329537 -0.318696 -0.314029 -0.313929 -0.310882 -0.306521 -0.304391 -0.295558 -0.292524 -0.286421 -0.285086 -0.280959 -0.272938 -0.270275 -0.267258 -0.265589 -0.263016 -0.261979 -0.241670 -0.218216 -0.040928 0.046586 0.070783 0.075448 0.080866 0.094381 0.098761 0.101920 0.105480 0.107822 0.111126 0.114995 0.120534 0.121679 0.121895 0.127154 0.131387 0.133009 0.136622 0.137162 0.140586 0.145168 0.146933 0.150591 0.152634 0.157476 0.158228 0.162642 0.165276 0.166784 0.171548 0.173547 0.178885 0.181334 0.182363 0.184862 0.190723 0.194931 0.196789 0.199226 0.204694 0.207504 0.214489 0.218700 0.224061 0.228892 0.234764 0.236137 0.239758 0.243395 0.243746 0.252195 0.254134 0.261884 0.265437 0.273480 0.276611 0.284082 0.287584 0.289790 0.296185 0.298852 0.308635 0.310209 0.317255 0.325708 0.330049 0.340796 0.344277 0.352588 0.359311 0.361667 0.363946 0.368941 0.375808 0.379251 0.385193 0.390610 0.392003 0.398675 0.400945 0.410612 0.413206 0.417724 0.428551 0.431423 0.441169 0.444187 0.455410 0.465427 0.470764 0.486624 0.495338 0.508270 0.512798 0.518558 0.520706 0.524942 0.527774 0.531686 0.537093 0.551552 0.565260 0.571216 0.592910 0.627954 0.646498 0.657379 0.689653 0.711538 0.742912 0.748076 0.786193 0.804058 0.828674 0.836183 0.858615 0.877609 0.892067 0.909174 0.923766 0.937262 0.950413 0.955443 0.961400 0.968738 0.976971 0.988438 0.991644 1.007625 1.016583 1.029781 1.046893 1.050156 1.052599 1.059956 1.062773 1.081594 1.085480 1.096319 1.102089 1.119705 1.122313 1.129234 1.133237 1.143620 1.151249 1.155321 1.161481 1.175634 1.185264 1.199859 1.203609 1.207372 1.224098 1.245153 1.255433 1.272626 1.280712 1.292175 1.294798 1.304437 1.308984 1.331887 1.342496 1.377951 1.403100 1.420217 1.473752 1.515022 1.715711 1.773843 22.421268 22.474922 22.499994 22.548851 22.572740 22.585053 22.632230 22.643952 22.649314 22.649649 22.657663 22.658681 22.667670 22.674974 22.694919 22.699028 22.700147 22.712237 41.527301 41.556235 29.115760 29.116912 15.956674 15.958553 15.961552 15.961574 15.959456 15.959523 15.954880 15.956696 15.957269 15.957493 15.956583 15.956711 15.956624 15.956450 15.956685 15.956596 15.956523 15.956485 2.483749 2.815517 1.315237 1.306703 1.397976 1.383831 1.530896 1.482251 1.306027 1.325156 1.323761 1.337325 1.366920 1.361938 1.554163 1.449463 1.342833 1.512990 1.288677 1.346401 1.194183 1.226426 1.119080 1.045171 1.193251 1.205630 1.103976 1.149484 1.123143 1.156543 1.138821 1.209799 1.104239 1.158076 1.121214 1.108641 1.076623 1.091549 1.065916 1.219360 1.209160 1.146375 1.053949 1.119405 1.250354 1.164560 1.169201 1.404890 1.329437 1.256016 1.347622 1.399044 1.340411 1.333557 1.349455 1.297326 1.502310 1.407904 2.081080 2.389194 2.284082 1.888341 1.086893 1.094589 1.139648 1.090657 1.042009 1.098186 1.040969 1.123133 1.178143 1.141160 1.099020 1.178793 1.099961 1.131619 1.096746 1.118254 1.124486 1.075017 1.209256 1.131066 1.096236 1.336644 1.330061 0.946514 1.195603 1.033341 0.955490 0.937585 1.065879 0.992405 1.152966 1.289669 1.164890 1.260980 1.231638 1.144018 1.158735 1.208090 1.415584 1.367901 1.292557 1.210793 1.446510 1.395086 1.435443 1.532267 1.495056 1.430868 1.413859 1.539194 1.423510 1.546927 1.666231 1.499695 1.528850 1.148388 1.336605 1.403230 1.147113 1.313380 1.390839 1.293379 1.585709 1.382494 1.788754 1.581369 1.597040 1.815665 1.763700 1.744872 1.825050 2.033329 1.841203 2.054110 1.729035 1.115487 1.223739 2.049107 1.733937 1.980775 2.166866 2.263734 2.680819 2.632315 2.054266 2.276745 2.286131 2.080892 1.814590 2.293717 2.000614 2.266740 2.098596 2.067567 2.114139 1.925893 2.076626 2.133332 2.216647 2.009960 2.208531 2.101077 1.776647 1.836141 2.020567 1.755866 2.217188 2.306066 2.312123 2.317648 2.406720 2.616371 2.734386 2.598887 2.935551 2.851146 2.916861 2.817621 2.970917 2.989975 2.984192 3.118581 3.096075 3.117521 3.089995 2.936079 2.971565 2.899561 2.927061 2.822940 2.719997 2.775079 2.756890 2.692902 2.718723 2.731680 2.689476 2.694145 2.763025 2.764343 2.669489 2.664493 2.633867 2.652551 2.642876 2.620617 2.640909 2.667361 2.722078 2.682752 2.766878 2.723536 2.662230 2.840291 2.693991 2.691079 2.684468 2.789763 2.736056 2.803382 2.712486 2.736770 2.955008 2.863690 2.943546 3.018067 3.010126 3.100817 5.151491 5.089346 57.407936 57.415560 57.413271 57.408279 57.405346 57.401944 57.393411 57.397764 57.399305 57.398986 57.393351 57.392792 57.392089 57.393431 57.380485 57.380451 57.386666 57.379644 105.848092 105.841366 8.521263682420D+02 PT9686.300S 2017-07-25T01:46:57.000+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 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 H 1S|2S|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 1.13231 0.85933 0.94718 0.87866 1.06839 1.17253 1.21700 0.22737 0.31205 0.40378 1.13247 0.85920 0.97399 0.83770 1.25094 1.09140 1.05972 0.36622 0.26024 0.37908 1.17437 0.81406 0.72865 0.44886 0.85681 0.85737 0.85417 0.00983 -0.04767 -0.05601 1.17431 0.81408 0.72375 0.65690 0.87244 0.89930 0.88786 0.08725 0.18335 0.20419 1.17429 0.81411 0.72350 0.55853 0.85480 0.86550 0.90769 0.00419 -0.01592 0.09028 1.17438 0.81407 0.72923 0.45049 0.85721 0.85466 0.85569 -0.04594 -0.02195 -0.01650 1.17431 0.81410 0.72336 0.66173 0.86996 0.89740 0.89075 0.10365 0.15175 0.15793 1.17430 0.81409 0.72479 0.56045 0.89188 0.87919 0.85405 0.07983 0.07593 -0.00387 1.17426 0.81412 0.72546 0.63197 0.87504 0.92491 0.88124 0.07083 0.20374 0.14503 1.17425 0.81421 0.72655 0.69356 0.90002 0.90433 0.91247 0.19591 0.18563 0.23217 1.17424 0.81422 0.72598 0.70748 0.92024 0.92177 0.87501 0.25628 0.24056 0.14123 1.17425 0.81423 0.72702 0.69837 0.91810 0.88145 0.91774 0.23548 0.15616 0.22553 1.17420 0.81400 0.72289 0.69702 0.86131 0.91705 0.92774 0.12817 0.14400 0.18283 1.17422 0.81427 0.72609 0.69272 0.92408 0.87831 0.92232 0.21408 0.14898 0.25174 1.17425 0.81421 0.72664 0.69605 0.87625 0.91606 0.92092 0.14936 0.22835 0.23711 1.17424 0.81425 0.72580 0.69872 0.90982 0.88820 0.92084 0.20342 0.17865 0.23826 1.17423 0.81423 0.72583 0.70186 0.92697 0.91336 0.88210 0.24042 0.21747 0.16534 1.17432 0.81412 0.74538 0.61291 0.70184 0.99114 0.92943 0.03813 0.20321 0.14501 1.17423 0.81425 0.72602 0.69584 0.92394 0.91990 0.87750 0.23521 0.22897 0.15172 1.17458 0.81384 0.80713 0.22933 0.91459 0.80963 0.74118 0.06454 0.08959 0.15507 0.51856 0.26519 0.51997 0.28577 0.52572 0.26405 0.51814 0.28886 0.51909 0.27699 0.52201 0.23264 0.51692 0.24377 0.51772 0.27273 0.51632 0.27271 0.52035 0.24795 0.51595 0.27551 0.51621 0.26928 0.51522 0.26848 0.51777 0.26123 0.51502 0.27197 0.51574 0.27129 0.51544 0.26775 0.51297 0.25274 0.51788 0.21615 0.51703 0.25343 0.51958 0.27152 0.51513 0.26463 0.51574 0.27100 0.51570 0.27188 0.51542 0.27097 0.51675 0.25976 0.51578 0.27063 0.51488 0.27305 0.51701 0.25170 0.51649 0.27506 0.51523 0.27087 0.52013 0.25259 0.51547 0.24997 0.51527 0.26985 0.51586 0.25588 0.51599 0.26752 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 O O 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 -0.218613 -0.210954 0.359550 -0.503421 0.023015 0.348651 -0.444950 -0.050641 -0.446592 -0.739088 -0.777001 -0.748328 -0.569212 -0.746816 -0.739220 -0.752192 -0.761804 -0.355489 -0.747593 0.200526 0.216251 0.194258 0.210233 0.193003 0.203918 0.245350 0.239311 0.209552 0.210968 0.231692 0.208547 0.214508 0.216301 0.220997 0.213011 0.212971 0.216813 0.234283 0.265967 0.229543 0.208907 0.220242 0.213262 0.212425 0.213607 0.223487 0.213592 0.212068 0.231293 0.208446 0.213904 0.227281 0.234557 0.214874 0.228265 0.216489 0.00000 -9.90985 -9.90556 -9.90363 -9.90359 -9.89373 -9.88683 -9.88636 -9.87956 -9.87904 -9.87812 -9.87809 -9.87782 -9.87747 -9.87722 -9.87521 -0.99713 -0.92092 -0.75154 -0.74796 -0.72393 -0.71438 -0.67005 -0.63646 -0.61564 -0.61126 -0.61099 -0.61054 -0.60579 -0.60417 -0.57563 -0.52046 -0.50918 -0.49274 -0.47206 -0.46626 -0.44285 -0.42403 -0.41838 -0.40957 -0.40499 -0.39831 -0.39576 -0.39052 -0.38475 -0.37921 -0.37474 -0.36963 -0.36219 -0.35803 -0.34841 -0.34517 -0.33761 -0.33523 -0.33302 -0.33146 -0.32954 -0.31870 -0.31403 -0.31393 -0.31088 -0.30652 -0.30439 -0.29556 -0.29252 -0.28642 -0.28509 -0.28096 -0.27294 -0.27027 -0.26726 -0.26559 -0.26302 -0.26198 -0.24167 -0.21822 -0.04093 0.04659 0.07078 0.07545 0.08087 0.09438 0.09876 0.10192 0.10548 0.10782 0.11113 0.11499 0.12053 0.12168 0.12190 0.12715 0.13139 0.13301 0.13662 0.13716 0.14059 0.14517 0.14693 0.15059 0.15263 0.15748 0.15823 0.16264 0.16528 0.16678 0.17155 0.17355 0.17888 0.18133 0.18236 0.18486 0.19072 0.19493 0.19679 0.19923 0.20469 0.20750 0.21449 0.21870 0.22406 0.22889 0.23476 0.23614 0.23976 0.24340 0.24375 0.25219 0.25413 0.26188 0.26544 0.27348 0.27661 0.28408 0.28758 0.28979 0.29618 0.29885 0.30863 0.31021 0.31725 0.32571 0.33005 0.34080 0.34428 0.35259 0.35931 0.36167 0.36395 0.36894 0.37581 0.37925 0.38519 0.39061 0.39200 0.39867 0.40094 0.41061 0.41321 0.41772 0.42855 0.43142 0.44117 0.44419 0.45541 0.46543 0.47076 0.48662 0.49534 0.50827 0.51280 0.51856 0.52071 0.52494 0.52777 0.53169 0.53709 0.55155 0.56526 0.57122 0.59291 0.62795 0.64650 0.65738 0.68965 0.71154 0.74291 0.74808 0.78619 0.80406 0.82867 0.83618 0.85861 0.87761 0.89207 0.90917 0.92377 0.93726 0.95041 0.95544 0.96140 0.96874 0.97697 0.98844 0.99164 1.00762 1.01658 1.02978 1.04689 1.05016 1.05260 1.05996 1.06277 1.08159 1.08548 1.09632 1.10209 1.11970 1.12231 1.12923 1.13324 1.14362 1.15125 1.15532 1.16148 1.17563 1.18526 1.19986 1.20361 1.20737 1.22410 1.24515 1.25543 1.27263 1.28071 1.29218 1.29480 1.30444 1.30898 1.33189 1.34250 1.37795 1.40310 1.42022 1.47375 1.51502 1.71571 1.77384 22.42127 22.47492 22.49999 22.54885 22.57274 22.58505 22.63223 22.64395 22.64931 22.64965 22.65766 22.65868 22.66767 22.67497 22.69492 22.69903 22.70015 22.71224 41.52730 41.55624 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79727 -18.75334 -10.02030 -9.94736 -9.91043 -9.90985 -9.90556 -9.90363 -9.90359 -9.89373 -9.88683 -9.88636 -9.87956 -9.87904 -9.87812 -9.87809 -9.87782 -9.87747 -9.87722 -9.87521 -0.99713 -0.92092 -0.75154 -0.74796 -0.72393 -0.71438 -0.67005 -0.63646 -0.61564 -0.61126 -0.61099 -0.61054 -0.60579 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 H 1S|2S|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 1.13241 0.85927 0.95014 0.90202 1.03580 1.18825 1.18757 0.24716 0.37202 0.38541 1.13253 0.85915 0.97579 0.85376 1.24072 1.06159 1.07504 0.37632 0.28280 0.37855 1.17442 0.81405 0.72606 0.48024 0.84825 0.84898 0.84909 0.01898 -0.03310 -0.04932 1.17435 0.81410 0.72258 0.66304 0.86336 0.88550 0.89019 0.07771 0.15539 0.20935 1.17435 0.81412 0.72141 0.57923 0.84482 0.85867 0.89960 0.01092 -0.02118 0.11077 1.17442 0.81408 0.72851 0.46675 0.85127 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0.16153 1.17426 0.81428 0.72400 0.71373 0.91562 0.91822 0.86978 0.23731 0.23360 0.15135 1.17469 0.81382 0.80802 0.26844 0.89993 0.78497 0.73369 0.05573 0.09745 0.13839 0.51320 0.28572 0.51486 0.29384 0.51742 0.28881 0.51403 0.28807 0.51471 0.28674 0.51661 0.25998 0.51165 0.26138 0.51285 0.28300 0.51133 0.28143 0.51517 0.25766 0.51109 0.28357 0.51131 0.27896 0.51085 0.27978 0.51314 0.27177 0.51137 0.27858 0.51179 0.27865 0.51141 0.27485 0.50911 0.26051 0.51028 0.23862 0.51294 0.27181 0.51418 0.27603 0.50992 0.27577 0.51129 0.27874 0.51121 0.27960 0.51094 0.27913 0.51248 0.27365 0.51131 0.28052 0.51082 0.28001 0.51217 0.25836 0.51170 0.28516 0.51078 0.28063 0.51575 0.26396 0.51130 0.25431 0.51028 0.27442 0.51196 0.25911 0.51146 0.27302 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 O O 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 -0.260052 -0.236256 0.322342 -0.455582 0.007285 0.301428 -0.424084 -0.022097 -0.403419 -0.721608 -0.743294 -0.730680 -0.549018 -0.733555 -0.721868 -0.717351 -0.731289 -0.334795 -0.752150 0.224863 0.201080 0.191294 0.193775 0.197897 0.198546 0.223410 0.226970 0.204154 0.207233 0.227162 0.205339 0.209727 0.209372 0.215090 0.210047 0.209567 0.213740 0.230385 0.251103 0.215243 0.209792 0.214316 0.209968 0.209190 0.209930 0.213867 0.208165 0.209169 0.229474 0.203142 0.208588 0.220295 0.234389 0.215301 0.228932 0.215526 0.00000 -8.91639433e-03 -8.33023167e-01 -2.29967843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0227 -2.1173 -0.5845 2.1967 -120.2645 -138.4716 -128.0146 -0.3441 1.7329 -2.4741 8.6524 -9.5547 0.9023 -0.3441 1.7329 -2.4741 24.5410 -16.3464 -3.2643 8.4846 11.3990 -3.7931 6.4914 6.0722 -13.6979 0.5209 -13318.7815 -1995.5538 -957.4505 211.4499 -41.1228 108.2959 27.2315 -41.5285 31.6193 -2519.1650 -2395.7004 -458.0186 14.6819 -14.4944 28.4236 0 -856.804432 3.489E-9 1.233E-5 6.4328473,-7.1036878,0.6708404,-0.25583,1.288337,-1.8394551 C01 [X(C18H36O2)] -0.0089164 -0.8330232 -0.2299678 @ 0.000037036 0.000039546 -0.000023841 -0.000006112 -0.000019177 0.000014129 -0.000014333 -0.000018678 -0.000013907 0.000015756 0.000013424 0.000023915 0.000019721 -0.000028095 -0.000027840 -0.000014963 0.000002106 -0.000033328 0.000013923 0.000017852 0.000012300 -0.000029794 0.000009936 0.000031013 -0.000006935 0.000036186 0.000012620 -0.000007192 0.000009387 0.000002635 -0.000004415 0.000000338 -0.000004871 -0.000012872 0.000025617 -0.000005288 0.000019191 -0.000011761 0.000009823 0.000005764 -0.000001055 0.000012718 0.000005042 -0.000003977 0.000012580 -0.000010696 -0.000000233 0.000008502 -0.000010645 -0.000009414 0.000011514 -0.000033080 -0.000035533 0.000034262 0.000011235 0.000011022 -0.000024801 -0.000000781 0.000005479 -0.000037550 0.000009559 -0.000000677 0.000001973 -0.000007004 0.000014926 0.000004966 0.000008008 0.000002455 0.000003344 -0.000001286 0.000003156 -0.000007947 0.000003359 -0.000004416 -0.000000200 0.000003260 -0.000009988 0.000006978 -0.000002026 -0.000003555 -0.000016023 -0.000001919 -0.000000277 -0.000000136 -0.000000800 0.000003077 -0.000001397 0.000005847 -0.000006407 -0.000001762 0.000004417 0.000005960 0.000003628 -0.000008700 -0.000001890 0.000005644 0.000001773 -0.000002555 0.000006530 -0.000002280 -0.000010561 0.000003589 0.000002611 -0.000000138 0.000007898 0.000001229 0.000002375 0.000009024 0.000001888 0.000000070 0.000004635 0.000000188 0.000000513 -0.000008150 -0.000013530 -0.000012735 0.000002156 -0.000007841 0.000000678 -0.000004303 0.000005185 0.000006845 -0.000005347 0.000000733 0.000003383 -0.000004199 -0.000005935 -0.000003661 -0.000007160 0.000003534 -0.000001540 -0.000006620 0.000002004 -0.000004523 0.000002630 0.000004863 -0.000003244 0.000006799 0.000001889 0.000006537 0.000005678 -0.000000808 0.000000004 0.000003927 0.000009320 -0.000004221 -0.000010965 0.000006464 -0.000008690 0.000002966 0.000001940 -0.000005715 0.000004533 -0.000005932 -0.000013167 0.000001155 0.000008479 -0.000004408 -0.000014004 -0.000006714 -0.000003176 0.000000746 0.000000195 0.000005768 -0.000013348 0.000002177 0.000006828 -0.000001826 248.19139999999987 AuxInfo=1/0/N:14,19,10,11,12,15,16,17,9,18,13,4,7,5,8,20,3,6,2,1/E:(3,4,5)(6,7,8)/CRV:16.3,19.1/rA:56OO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s7;s5;s3;s3;s3;s8;s5;s6;s6;s6;s1s9;s8;s1s2s13;s4;s4;s5;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000100986 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:14,19,10,11,12,15,16,17,9,18,13,4,7,5,8,20,3,6,2,1/E:(3,4,5)(6,7,8)/CRV:16.3,19.1/rA:56OO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s7;s5;s3;s3;s3;s8;s5;s6;s6;s6;s1s9;s8;s1s2s13;s4;s4;s5;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30405.inp" -scrdir="/scratch/" chk=000100986-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 000100986 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 16 16 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 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 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 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 (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| 0.000315 0.000062 0.065295 0.023110 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.394678e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.9977088398 272 624 272 80 80 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 56 56 56 1.00e+00 60 F C18H36O2 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 0 248.19139999999987 AuxInfo=1/0/N:14,19,10,11,12,15,16,17,9,18,13,4,7,5,8,20,3,6,2,1/E:(3,4,5)(6,7,8)/CRV:16.3,19.1/rA:56OO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s7;s5;s3;s3;s3;s8;s5;s6;s6;s6;s1s9;s8;s1s2s13;s4;s4;s5;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5681657 0.1030582 0.0961435 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 90628 LenC2= 15068 LenP2D= 45443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.73D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.175199785242 -856.401190552128 -0.225990766886 -856.595897217134 -0.194706665006 -854.671915155050 1.923982062084 -856.571598987713 -1.899683832663 -856.802114316387 -0.230515328674 -856.802893078293 -0.000778761906 -856.804233522487 -0.001340444194 -856.804285161326 -0.000051638840 -856.804317425244 -0.000032263918 -856.804315644148 0.000001781096 -856.804318152293 -0.000002508145 -856.804318227006 -0.000000074713 -856.804318292943 -0.000000065937 -856.804318299289 -0.000000006346 -856.804318299365 -0.000000000076 -856.804318299414 -0.000000000050 -856.804318299 17 8.521269323080e+02 -5.245307521074e+03 1.909378561627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680170. IVT= 244342 IEndB= 244342 NGot= 939524096 MDV= 250016999 LenX= 250016999 LenY= 249942574 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= 37128 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699451991. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.84D+02 3.95D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 4.35D+01 1.30D+00. 168 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 6.89D-02 2.00D-02. 168 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.25D-05 1.67D-04. 63 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 6.24D-10 1.88D-06. 3 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.47D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 738 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.163 -0.862 191.530 0.420 -2.715 178.403 320.500 -5.212 319.911 -1.496 -19.626 304.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5248S 2017-07-25T02:09:17.000+02:00 -18.79726 -18.75333 -10.02029 -9.94736 -9.91043 -9.90984 -9.90554 -9.90364 -9.90358 -9.89373 -9.88683 -9.88636 -9.87956 -9.87904 -9.87811 -9.87810 -9.87782 -9.87748 -9.87721 -9.87521 -0.99712 -0.92092 -0.75153 -0.74796 -0.72393 -0.71437 -0.67005 -0.63646 -0.61564 -0.61125 -0.61098 -0.61054 -0.60579 -0.60418 -0.57563 -0.52046 -0.50918 -0.49274 -0.47206 -0.46626 -0.44284 -0.42402 -0.41838 -0.40956 -0.40499 -0.39830 -0.39576 -0.39052 -0.38475 -0.37921 -0.37473 -0.36962 -0.36219 -0.35803 -0.34841 -0.34517 -0.33761 -0.33524 -0.33302 -0.33146 -0.32954 -0.31870 -0.31403 -0.31393 -0.31088 -0.30652 -0.30439 -0.29556 -0.29252 -0.28642 -0.28509 -0.28096 -0.27294 -0.27027 -0.26726 -0.26559 -0.26302 -0.26198 -0.24167 -0.21821 -0.04092 0.04660 0.07079 0.07545 0.08088 0.09438 0.09876 0.10192 0.10548 0.10782 0.11113 0.11500 0.12054 0.12168 0.12190 0.12716 0.13139 0.13301 0.13663 0.13716 0.14059 0.14517 0.14694 0.15060 0.15264 0.15748 0.15823 0.16264 0.16529 0.16678 0.17155 0.17355 0.17889 0.18134 0.18237 0.18487 0.19073 0.19493 0.19679 0.19923 0.20470 0.20751 0.21449 0.21870 0.22406 0.22889 0.23476 0.23614 0.23976 0.24340 0.24375 0.25220 0.25414 0.26189 0.26544 0.27348 0.27661 0.28408 0.28759 0.28979 0.29620 0.29886 0.30864 0.31021 0.31726 0.32571 0.33005 0.34080 0.34429 0.35259 0.35931 0.36167 0.36395 0.36895 0.37581 0.37925 0.38520 0.39061 0.39200 0.39868 0.40095 0.41062 0.41321 0.41773 0.42855 0.43142 0.44117 0.44420 0.45541 0.46543 0.47077 0.48663 0.49534 0.50828 0.51281 0.51856 0.52071 0.52496 0.52780 0.53172 0.53710 0.55155 0.56527 0.57123 0.59292 0.62796 0.64651 0.65740 0.68967 0.71156 0.74293 0.74809 0.78620 0.80407 0.82867 0.83620 0.85862 0.87762 0.89206 0.90918 0.92377 0.93727 0.95042 0.95545 0.96141 0.96873 0.97696 0.98844 0.99164 1.00763 1.01660 1.02979 1.04690 1.05016 1.05260 1.05996 1.06277 1.08160 1.08548 1.09632 1.10209 1.11971 1.12231 1.12923 1.13324 1.14362 1.15125 1.15532 1.16148 1.17564 1.18526 1.19986 1.20361 1.20737 1.22410 1.24515 1.25543 1.27264 1.28072 1.29218 1.29480 1.30444 1.30898 1.33188 1.34250 1.37796 1.40310 1.42023 1.47376 1.51503 1.71571 1.77385 22.42128 22.47492 22.50000 22.54886 22.57274 22.58506 22.63223 22.64395 22.64931 22.64965 22.65767 22.65868 22.66767 22.67498 22.69492 22.69903 22.70016 22.71223 41.52731 41.55624 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 O O 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 -0.260079 -0.236288 0.322641 -0.455703 0.007400 0.301160 -0.423729 -0.021985 -0.403427 -0.721549 -0.743215 -0.730851 -0.548982 -0.733547 -0.721884 -0.717155 -0.731275 -0.334742 -0.752255 0.224918 0.201058 0.191295 0.193740 0.197849 0.198433 0.223381 0.226949 0.204139 0.207200 0.227140 0.205308 0.209688 0.209322 0.215043 0.210066 0.209586 0.213757 0.230330 0.251085 0.215240 0.209780 0.214318 0.209970 0.209201 0.209940 0.213815 0.208121 0.209126 0.229467 0.203142 0.208613 0.220275 0.234378 0.215311 0.228933 0.215546 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 O O C C C C C C C C C C C C C C C C C C -0.260079 -0.236288 0.322641 -0.063350 0.201140 0.301160 -0.027447 0.201397 0.027661 -0.081901 -0.109162 -0.097442 -0.067567 -0.094209 -0.092772 -0.086092 -0.090054 0.119911 -0.092465 0.224918 0.00000 -8.49070500e-03 8.11801073e-01 -2.96039638e-01 2.39162982e+02 -8.61999083e-01 1.91530320e+02 4.19521975e-01 -2.71530367e+00 1.78402915e+02 -19.3361 -13.0133 -8.3935 -0.0012 -0.0006 0.0008 3.8313 5.7038 18.1998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.9815 3.7133 17.7143 30.1891 32.2759 51.8960 53.9511 71.1360 77.1859 104.0416 123.4419 164.8591 184.1269 187.1845 193.6367 209.8319 227.3019 234.8304 237.5204 242.0158 255.2218 262.5658 272.4560 281.8927 288.6083 292.8281 301.4780 335.9672 342.3189 346.8159 355.7944 370.8122 396.9590 400.3328 404.1069 407.9115 450.4110 456.5480 465.6590 497.3840 541.1114 616.2476 695.3483 730.4289 736.3506 768.6348 791.2887 824.6689 841.5873 868.8197 873.4494 888.0115 898.7114 905.5217 918.5482 923.1504 924.7418 926.2988 934.5986 938.1188 948.8191 961.7444 968.7261 971.7314 1008.0473 1011.5984 1014.4883 1020.7344 1058.8330 1063.8261 1079.7903 1096.4462 1107.0877 1124.5603 1152.8045 1154.4414 1185.9173 1191.2965 1207.8954 1209.5334 1226.7116 1238.1137 1246.3217 1250.0951 1264.9247 1268.4332 1289.9050 1293.1683 1294.1264 1307.3548 1320.7211 1325.9112 1340.8971 1345.7202 1353.0311 1371.6402 1372.1330 1372.6532 1372.7423 1376.3473 1391.2660 1392.2955 1400.8701 1402.0157 1446.4663 1448.9010 1454.2792 1457.8180 1458.8475 1459.7796 1463.9980 1465.0012 1466.5972 1469.4339 1473.5423 1474.8554 1476.3965 1478.3003 1479.1063 1484.4597 1486.8803 1487.3388 1494.2069 1498.0986 1498.3396 1637.7921 2941.2871 2951.2544 2952.1696 2962.2066 2962.5287 2963.9457 2966.8790 2970.4454 2971.6745 2974.7006 2979.4973 2982.7426 2998.9688 3000.4550 3007.5450 3019.0145 3025.6646 3038.4368 3055.3746 3055.4175 3058.5190 3058.6175 3060.1946 3060.7480 3064.9266 3066.0206 3066.1078 3066.9028 3067.2969 3069.9493 3070.2958 3072.5112 3081.6461 3086.1655 3094.3285 3100.6646 2.8190 3.8391 3.3031 4.7475 3.5499 3.1122 3.7715 2.8729 2.4652 2.6832 2.2041 3.2032 2.6513 1.0980 1.1893 2.1892 2.0613 1.3576 1.3068 1.2889 1.2647 1.4993 1.2441 1.4994 2.0829 2.1820 1.6318 2.1528 2.8150 2.1359 2.2001 2.4450 1.9354 2.0344 1.9341 2.4442 2.4966 2.5338 2.3202 2.8388 2.8098 4.0546 4.2252 3.3328 3.6127 2.2095 1.7071 2.2114 2.2869 1.7176 1.7881 1.9211 2.1685 1.6649 1.6333 1.6443 1.6291 1.5973 1.2358 1.2073 2.3963 2.5795 1.8844 1.4869 1.4531 1.4200 1.4248 1.4378 2.3812 2.5911 1.9661 1.5640 2.7792 1.9054 2.0232 1.9908 1.6615 1.9621 2.3178 2.3188 1.4510 1.7401 2.3023 2.5276 1.5941 1.5667 1.2357 1.4279 1.3550 1.4304 1.2956 1.3977 1.4583 1.4457 1.3355 1.2081 1.3031 1.2223 1.2178 1.2141 1.2222 1.2077 1.2064 1.2138 1.0909 1.0832 1.0851 1.0653 1.0565 1.0523 1.0537 1.0533 1.0492 1.0502 1.0836 1.0537 1.0530 1.0509 1.0572 1.0606 1.0600 1.0592 1.0566 1.0537 1.0580 9.3812 1.0595 1.0592 1.0811 1.0349 1.0348 1.0351 1.0358 1.0361 1.0366 1.0374 1.0482 1.0479 1.0856 1.1011 1.0946 1.0627 1.0568 1.1023 1.0999 1.0999 1.0998 1.0997 1.0995 1.0997 1.0991 1.0987 1.0989 1.0985 1.0984 1.0984 1.0984 1.0996 1.0990 1.1031 1.0959 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5.7066 5.7000 5.9956 6.0498 6.0496 6.0617 6.0612 6.0666 6.0699 6.0829 6.0855 6.0866 6.0876 6.0886 6.0992 6.1004 6.1162 6.1489 6.1900 6.1821 6.2800 0.0046 0.0581 0.2164 0.8343 0.1126 0.1994 0.4266 0.1456 0.3729 0.1715 0.0626 1.0062 0.2708 0.1108 0.0516 0.6583 0.7217 0.2250 0.7607 0.5825 0.0666 0.6902 0.3303 3.4416 2.3939 1.1538 1.9982 0.4414 4.6130 0.7528 0.3025 0.6440 0.3113 2.4577 0.1162 0.5742 1.9961 4.6228 1.9799 1.0229 1.2546 8.9987 1.5731 2.6047 1.9344 11.8123 0.5009 5.8788 0.5836 1.2140 3.2757 1.0208 1.0405 3.3113 3.0919 1.6703 4.0686 1.9246 1.0867 0.0722 87.9216 17.8240 11.0042 9.1253 0.4571 0.5273 1.4458 0.3056 21.2716 69.9772 2.9953 0.4219 7.9801 23.7818 67.8914 14.1706 4.3162 50.0155 18.3729 77.7835 1.7104 67.5245 17.0001 24.9685 2.9636 26.4217 6.7464 6.4119 0.8643 1.7302 5.2968 0.7588 6.3078 7.8518 2.0496 17.3908 3.1269 22.7046 18.9085 24.7874 20.4472 12.4506 12.8379 15.3278 11.6456 1.4261 5.0772 0.3823 1.4129 0.4600 2.3383 2.0315 0.6931 5.3208 7.8506 9.5574 3.7026 6.1435 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