Gaussian 09 GINC-KIMIK2027 CBGUSER 000104590 EM64L-G09RevD.01 5-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:22,23,11,12,9,10,18,19,24,20,21,16,17,8,6,15,14,7,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,24.1/rA:56O1NNCCCC3C3CCCCC3C3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s6;s5s7;s4;s4;s5;s5;s1s2;s7;s3s13;s14;s14;s3;s3;s16;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12459.inp" -scrdir="/scratch/" chk=000104590.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104590 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 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 13 4 5 13 15 18 19 6 9 10 8 11 12 7 25 26 8 14 27 28 29 30 31 32 33 34 35 36 37 38 39 15 16 17 40 41 20 42 21 43 22 44 45 23 46 47 24 48 24 49 50 51 52 53 54 55 56 1.2375 1.5207 1.5222 1.4161 1.4468 1.4678 1.4681 1.5572 1.5494 1.5442 1.5207 1.5478 1.5432 1.4898 1.0994 1.0982 1.3382 1.4783 1.0886 1.0967 1.092 1.0957 1.0952 1.0902 1.0966 1.097 1.0929 1.0961 1.0974 1.0966 1.0931 1.5049 1.3969 1.3971 1.0858 1.093 1.3949 1.0866 1.3948 1.0867 1.5193 1.098 1.0891 1.5193 1.0972 1.0942 1.3948 1.0862 1.3949 1.0861 1.0954 1.0943 1.0963 1.0954 1.0943 1.096 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 15 15 18 2 2 2 6 6 9 2 2 2 8 8 11 4 4 4 7 7 25 6 6 8 5 5 7 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 1 1 2 7 7 16 3 3 3 13 13 40 14 14 20 14 14 21 3 3 3 22 22 44 3 3 3 23 23 46 16 16 24 17 17 24 18 18 18 50 50 51 19 19 19 53 53 54 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 5 13 13 18 19 19 6 9 10 9 10 10 8 11 12 11 12 12 7 25 26 25 26 26 8 14 14 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 15 15 16 17 17 13 40 41 40 41 41 20 42 42 21 43 43 22 44 45 44 45 45 23 46 47 46 47 47 24 48 48 24 49 49 50 51 52 51 52 52 53 54 55 54 55 55 21 56 56 118.4585 125.2018 116.0532 111.0327 111.0192 109.8397 110.5856 114.3525 109.8093 103.2212 109.4044 109.2298 113.8727 110.2065 111.1965 105.3138 105.65 110.3627 113.1926 110.1115 107.9469 108.1281 110.4478 106.8309 118.0811 119.5524 122.3181 124.925 115.1985 119.7208 111.557 112.4772 111.0186 105.4033 107.9382 108.1709 111.8146 113.4124 110.7301 106.7626 107.4406 106.3267 111.9856 111.6298 111.3255 105.8278 107.893 107.9086 111.5285 110.9844 112.8808 107.6719 105.9659 107.5111 123.9167 115.9477 120.1312 120.1507 120.1471 119.7022 106.3017 110.6933 111.3777 112.7414 105.4127 110.164 120.1431 122.1853 117.6535 120.1495 121.8732 117.9661 111.1846 111.2966 113.0473 109.1505 105.0872 106.7729 111.1838 111.862 111.0463 109.8347 104.9521 107.6826 120.0112 120.0249 119.963 120.0021 120.0266 119.9708 111.8862 112.673 109.4172 109.2854 107.124 106.1487 111.716 112.4162 109.6075 108.9263 107.3498 106.5732 119.9918 120.0008 120.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 13 13 13 4 4 4 13 13 13 4 4 5 5 18 18 18 19 19 19 15 15 15 19 19 19 15 15 15 18 18 18 2 2 2 9 9 9 10 10 10 2 2 2 6 6 6 10 10 10 2 2 2 6 6 6 9 9 9 2 2 11 11 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 4 4 25 25 26 26 6 6 14 14 6 6 8 8 1 1 1 2 2 2 7 7 17 17 7 7 16 16 14 14 42 42 14 14 43 43 3 3 3 44 44 44 45 45 45 3 3 3 46 46 46 47 47 47 16 16 48 48 17 17 49 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 9 10 6 9 10 8 11 12 8 11 12 1 15 1 15 13 40 41 13 40 41 22 44 45 22 44 45 23 46 47 23 46 47 7 25 26 7 25 26 7 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 27 7 27 7 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 8 14 8 14 8 14 5 27 5 27 16 17 16 17 3 40 41 3 40 41 20 42 20 42 21 43 21 43 24 48 24 48 24 49 24 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 21 56 21 56 20 56 20 56 -33.6853 -149.6726 87.1455 152.7212 36.7339 -86.448 0.206 -117.8702 119.4175 174.3811 56.3049 -66.4074 -156.2717 24.5221 29.9971 -149.209 -60.0033 62.7491 -174.3239 177.4976 -59.7499 63.177 179.9971 -58.0858 62.0759 -56.8231 65.094 -174.7443 -60.0015 63.2003 -176.4642 176.8107 -59.9874 60.348 52.2393 -68.9163 174.8059 174.9711 53.8155 -62.4623 -68.8321 170.0123 53.7346 165.3712 -76.4307 44.9366 45.1863 163.3844 -75.2483 -71.1346 47.0635 168.4308 -51.5577 69.2287 -171.3377 69.9833 -169.2303 -49.7967 -177.7026 -56.9162 62.5174 19.5311 -165.0397 140.3824 -44.1884 -102.7858 72.6434 171.0228 -70.5195 50.1384 47.7992 166.2569 -73.0852 -65.7769 52.6808 173.3387 -170.2157 -50.1615 70.6125 -46.1995 73.8547 -165.3713 67.162 -172.7837 -52.0097 -36.5099 145.962 85.7585 -91.7695 -157.6756 24.7964 -0.4958 -175.7331 176.9596 1.7223 -152.5759 27.4279 30.0049 -149.9913 -29.9975 -151.4496 88.3342 149.2699 27.8178 -92.3984 -179.9969 1.5883 -0.0007 -178.4155 -179.9947 1.2433 0.0091 -178.7529 -0.0077 -179.6519 178.4777 -1.1665 -0.0091 -179.7451 178.8005 -0.9354 -47.6291 75.9822 -166.1872 -170.7855 -47.1742 70.6565 75.0092 -161.3795 -43.5488 -49.0315 73.7853 -167.8882 -173.3877 -50.5708 67.7556 71.1103 -166.0729 -47.7464 0.0076 -179.9715 179.6521 -0.327 0.0008 179.9799 179.7368 -0.2841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 319 336 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= 21736 NPrTT= 108480 LenC2= 18636 LenP2D= 57176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.62D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00109 0.00231 0.00236 0.00255 0.00267 0.00360 0.00580 0.00634 0.00702 0.00803 0.00882 0.01037 0.01290 0.01357 0.01555 0.01780 0.01794 0.02105 0.02135 0.02142 0.02147 0.02152 0.02157 0.02157 0.02157 0.02158 0.02907 0.04103 0.04195 0.04469 0.04784 0.04946 0.05108 0.05150 0.05361 0.05409 0.05432 0.05527 0.05554 0.05556 0.05570 0.05579 0.05594 0.05634 0.05678 0.05711 0.05728 0.05768 0.05803 0.06135 0.06454 0.06873 0.07434 0.07777 0.09469 0.09532 0.09647 0.10122 0.10359 0.12878 0.13051 0.13335 0.15238 0.15438 0.15680 0.15762 0.15872 0.15973 0.15983 0.15992 0.15995 0.15996 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16006 0.16014 0.16017 0.16039 0.16063 0.16069 0.16159 0.16213 0.16589 0.16617 0.17817 0.18343 0.19405 0.19723 0.21667 0.21997 0.22000 0.22560 0.23435 0.24358 0.24982 0.25016 0.25228 0.25601 0.26610 0.27806 0.27980 0.28046 0.28460 0.28704 0.29339 0.29989 0.30482 0.30780 0.31999 0.32596 0.33538 0.33750 0.33793 0.33882 0.33984 0.34009 0.34042 0.34060 0.34065 0.34115 0.34127 0.34135 0.34169 0.34190 0.34201 0.34202 0.34240 0.34313 0.34337 0.34461 0.34511 0.34628 0.34692 0.34768 0.34890 0.34969 0.35118 0.35200 0.35238 0.35264 0.35270 0.35274 0.35615 0.36243 0.37267 0.39020 0.42099 0.42375 0.43499 0.45884 0.46188 0.46461 0.46603 0.49907 0.55334 0.84295 0.91915 RFO step: Lambda=-6.42777539D-08. 1 2 3 0.00160035 0.00000117 0.00000000 0.00000068 0.00000050 0.00000050 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 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 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 2.40142 2.87864 2.90524 2.66438 2.77476 2.80712 2.80330 2.95718 2.94209 2.93771 2.87122 2.94733 2.95769 2.85990 2.09683 2.08857 2.56714 2.81059 2.07354 2.08800 2.07761 2.08756 2.08476 2.08610 2.09019 2.08917 2.07674 2.08901 2.08933 2.08720 2.07879 2.94209 2.69300 2.69068 2.11483 2.08439 2.66344 2.07098 2.66812 2.07091 2.91091 2.11875 2.08539 2.91373 2.12145 2.08750 2.67513 2.07117 2.67074 2.07101 2.08404 2.08929 2.09092 2.08513 2.08959 2.09033 2.07029 2.08518 2.18180 2.01423 1.98886 1.96439 1.98229 1.91037 1.97435 1.92511 1.81323 1.90343 1.93328 1.96907 1.92444 1.92010 1.86109 1.85508 1.93246 1.98294 1.89138 1.86035 1.93063 1.92895 1.86450 2.02738 2.10131 2.15437 2.18938 1.98133 2.10772 1.89162 1.98205 1.93649 1.86185 1.87996 1.90766 1.93146 1.94188 1.92519 1.88812 1.88966 1.88593 1.90324 1.94238 1.92580 1.89172 1.88771 1.91182 1.91464 1.92423 1.92029 1.88570 1.90814 1.91044 2.11546 2.06594 2.10034 2.12152 2.10579 2.05587 1.96262 1.95548 1.87551 1.91170 1.88904 1.86538 2.11387 2.08449 2.08447 2.11441 2.09008 2.07841 1.96348 1.94322 1.87956 1.92296 1.88244 1.86808 1.97853 1.95073 1.87230 1.91415 1.88897 1.85336 2.10077 2.08926 2.09307 2.09970 2.08909 2.09439 1.90446 1.95968 1.92861 1.89019 1.90285 1.87690 1.91637 1.96239 1.92613 1.88322 1.90118 1.87286 2.08165 2.10037 2.10115 -0.56038 -2.57310 1.53392 2.65183 0.63911 -1.53705 -0.06806 -2.14677 2.00008 3.00951 0.93080 -1.20553 -2.97185 0.22856 0.23779 -2.84498 -1.17025 0.99200 3.03595 2.82347 -1.29747 0.74648 2.66963 -1.44519 0.59764 -1.33287 0.83549 2.87832 -1.27983 0.89425 2.91910 2.71059 -1.39851 0.62633 0.93873 -1.21454 3.06747 3.05214 0.89887 -1.10230 -1.16881 2.96111 0.95993 2.76629 -1.45134 0.70556 0.69634 2.76190 -1.36439 -1.34518 0.72038 2.87728 -1.08656 1.01314 3.10592 1.01192 3.11163 -1.07879 2.99713 -1.18635 0.90642 0.42636 -2.81986 2.54146 -0.70476 -1.67936 1.35761 3.09882 -1.09837 1.02783 0.95552 3.04151 -1.11548 -1.05531 1.03068 -3.12631 -3.09801 -1.02341 1.08536 -0.96100 1.11360 -3.06081 1.05359 3.12819 -1.04622 -0.66129 2.49647 1.47039 -1.65504 -2.75149 0.40627 -0.05060 -3.08052 3.07429 0.04437 -2.70461 0.43985 0.45436 -2.68435 -0.29541 -2.48177 1.77365 2.78901 0.60265 -1.42511 -3.12265 0.04732 0.01614 -3.09707 3.12362 0.00803 -0.01520 -3.13079 -0.00794 -3.13505 3.10527 -0.02184 0.00604 -3.13203 3.12180 -0.01627 -1.01191 1.08383 -3.10393 3.09177 -1.09568 0.99975 1.05839 -3.12905 -1.03363 -0.96598 1.13083 -3.06196 3.12345 -1.06292 1.02747 1.10871 -3.07766 -0.98727 -0.00172 -3.13562 3.12536 -0.00853 0.00266 3.13655 3.14072 -0.00857 -0.00004 -0.00003 -0.00001 0.00000 -0.00005 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00000 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-0.00004 -0.00004 0.00008 0.00001 -0.00004 0.00002 0.00003 -0.00012 0.00005 0.00009 -0.00002 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00008 -0.00003 0.00001 0.00002 0.00014 -0.00006 0.00006 0.00004 -0.00010 0.00003 -0.00003 0.00000 -0.00002 0.00015 0.00006 -0.00029 0.00002 0.00009 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00003 0.00011 0.00012 -0.00015 -0.00011 0.00006 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00007 -0.00022 0.00010 -0.00002 0.00000 0.00008 -0.00004 -0.00007 0.00006 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00035 -0.00039 -0.00027 -0.00021 -0.00026 -0.00014 0.00038 0.00019 0.00022 0.00027 0.00007 0.00011 -0.00056 -0.00046 -0.00043 -0.00033 -0.00030 -0.00059 -0.00036 -0.00157 -0.00185 -0.00162 -0.00036 -0.00033 -0.00039 0.00084 0.00086 0.00080 0.00012 0.00012 0.00012 -0.00102 -0.00101 -0.00101 0.00008 0.00002 0.00000 0.00020 0.00014 0.00012 0.00009 0.00003 0.00001 0.00006 0.00002 0.00008 0.00000 -0.00004 0.00003 -0.00003 -0.00007 -0.00001 -0.00010 -0.00004 -0.00013 -0.00007 -0.00001 -0.00010 -0.00011 -0.00005 -0.00013 -0.00016 -0.00024 -0.00006 -0.00014 -0.00014 -0.00021 0.00032 0.00031 0.00028 0.00018 0.00018 0.00014 0.00034 0.00034 0.00031 -0.00009 -0.00013 -0.00022 -0.00010 -0.00015 -0.00024 -0.00007 -0.00011 -0.00020 0.00016 0.00020 0.00017 0.00021 0.00019 0.00023 -0.00009 -0.00001 -0.00013 -0.00005 -0.00009 -0.00007 -0.00005 -0.00002 0.00117 0.00122 0.00125 0.00108 0.00113 0.00116 0.00004 0.00006 0.00001 0.00003 -0.00004 -0.00006 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00014 -0.00013 -0.00017 -0.00029 -0.00027 -0.00011 -0.00023 -0.00021 0.00045 0.00038 0.00043 0.00044 0.00037 0.00042 0.00045 0.00038 0.00042 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00003 0.00004 2.40133 2.87857 2.90523 2.66444 2.77452 2.80693 2.80325 2.95719 2.94208 2.93773 2.87123 2.94731 2.95775 2.85993 2.09683 2.08856 2.56713 2.81059 2.07354 2.08800 2.07760 2.08757 2.08474 2.08609 2.09020 2.08916 2.07673 2.08901 2.08929 2.08722 2.07877 2.94224 2.69301 2.69068 2.11481 2.08433 2.66343 2.07098 2.66811 2.07091 2.91095 2.11874 2.08539 2.91378 2.12138 2.08749 2.67513 2.07116 2.67074 2.07101 2.08406 2.08928 2.09089 2.08514 2.08959 2.09032 2.07028 2.08512 2.18188 2.01421 1.98910 1.96472 1.98278 1.91037 1.97446 1.92506 1.81321 1.90352 1.93316 1.96912 1.92442 1.92016 1.86123 1.85490 1.93241 1.98293 1.89136 1.86037 1.93069 1.92887 1.86452 2.02738 2.10128 2.15440 2.18939 1.98129 2.10774 1.89158 1.98201 1.93657 1.86186 1.87992 1.90768 1.93149 1.94176 1.92524 1.88821 1.88964 1.88590 1.90326 1.94237 1.92583 1.89172 1.88771 1.91179 1.91457 1.92420 1.92030 1.88572 1.90828 1.91038 2.11551 2.06598 2.10023 2.12155 2.10576 2.05587 1.96260 1.95563 1.87557 1.91141 1.88906 1.86547 2.11387 2.08446 2.08451 2.11440 2.09005 2.07844 1.96358 1.94334 1.87941 1.92285 1.88250 1.86806 1.97849 1.95075 1.87231 1.91416 1.88898 1.85335 2.10076 2.08926 2.09307 2.09970 2.08911 2.09438 1.90453 1.95946 1.92871 1.89017 1.90285 1.87697 1.91633 1.96232 1.92619 1.88322 1.90119 1.87290 2.08166 2.10037 2.10113 -0.56073 -2.57349 1.53366 2.65161 0.63885 -1.53719 -0.06768 -2.14658 2.00031 3.00978 0.93087 -1.20542 -2.97241 0.22810 0.23737 -2.84531 -1.17055 0.99141 3.03559 2.82190 -1.29933 0.74485 2.66927 -1.44553 0.59725 -1.33203 0.83635 2.87913 -1.27971 0.89438 2.91922 2.70957 -1.39953 0.62532 0.93881 -1.21452 3.06747 3.05234 0.89901 -1.10219 -1.16872 2.96114 0.95994 2.76634 -1.45132 0.70564 0.69634 2.76186 -1.36436 -1.34521 0.72031 2.87727 -1.08666 1.01310 3.10579 1.01185 3.11161 -1.07889 2.99702 -1.18640 0.90629 0.42620 -2.82009 2.54140 -0.70489 -1.67950 1.35740 3.09914 -1.09806 1.02811 0.95570 3.04168 -1.11533 -1.05497 1.03101 -3.12600 -3.09810 -1.02354 1.08514 -0.96110 1.11345 -3.06105 1.05352 3.12808 -1.04642 -0.66113 2.49667 1.47055 -1.65483 -2.75130 0.40650 -0.05069 -3.08053 3.07416 0.04431 -2.70471 0.43978 0.45432 -2.68438 -0.29423 -2.48055 1.77491 2.79009 0.60378 -1.42395 -3.12262 0.04738 0.01616 -3.09703 3.12359 0.00798 -0.01521 -3.13083 -0.00793 -3.13506 3.10526 -0.02187 0.00604 -3.13205 3.12182 -0.01626 -1.01193 1.08369 -3.10406 3.09160 -1.09597 0.99947 1.05828 -3.12928 -1.03384 -0.96553 1.13122 -3.06153 3.12389 -1.06255 1.02789 1.10915 -3.07729 -0.98685 -0.00174 -3.13564 3.12535 -0.00855 0.00268 3.13658 3.14075 -0.00853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.008366 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230750e-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 R56 R57 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 13 4 5 13 15 18 19 6 9 10 8 11 12 7 25 26 8 14 27 28 29 30 31 32 33 34 35 36 37 38 39 15 16 17 40 41 20 42 21 43 22 44 45 23 46 47 24 48 24 49 50 51 52 53 54 55 56 1.2708 1.5233 1.5374 1.4099 1.4683 1.4855 1.4834 1.5649 1.5569 1.5546 1.5194 1.5597 1.5651 1.5134 1.1096 1.1052 1.3585 1.4873 1.0973 1.1049 1.0994 1.1047 1.1032 1.1039 1.1061 1.1055 1.099 1.1055 1.1056 1.1045 1.1 1.5569 1.4251 1.4238 1.1191 1.103 1.4094 1.0959 1.4119 1.0959 1.5404 1.1212 1.1035 1.5419 1.1226 1.1047 1.4156 1.096 1.4133 1.0959 1.1028 1.1056 1.1065 1.1034 1.1058 1.1062 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 15 15 18 2 2 2 6 6 9 2 2 2 8 8 11 4 4 4 7 7 25 6 6 8 5 5 7 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 1 1 2 7 7 16 3 3 3 13 13 40 14 14 20 14 14 21 3 3 3 22 22 44 3 3 3 23 23 46 16 16 24 17 17 24 18 18 18 50 50 51 19 19 19 53 53 54 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 5 13 13 18 19 19 6 9 10 9 10 10 8 11 12 11 12 12 7 25 26 25 26 26 8 14 14 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 15 15 16 17 17 13 40 41 40 41 41 20 42 42 21 43 43 22 44 45 44 45 45 23 46 47 46 47 47 24 48 48 24 49 49 50 51 52 51 52 52 53 54 55 54 55 55 21 56 56 119.4721 125.008 115.4071 113.9531 112.5512 113.5769 109.4559 113.1221 110.3008 103.8905 109.0584 110.7688 112.8193 110.262 110.0137 106.6326 106.2882 110.7217 113.6141 108.3683 106.5902 110.6169 110.5205 106.8279 116.1603 120.3964 123.4364 125.4423 113.5216 120.7634 108.3817 113.5631 110.9525 106.676 107.7139 109.3006 110.6648 111.2613 110.3052 108.1812 108.2697 108.0559 109.0476 111.2901 110.3404 108.3879 108.1576 109.5394 109.7011 110.2502 110.0246 108.0428 109.3284 109.4599 121.2067 118.3696 120.3405 121.5543 120.653 117.7925 112.4499 112.0409 107.4588 109.5326 108.2338 106.8786 121.1159 119.4327 119.4316 121.1466 119.7528 119.0842 112.4989 111.3382 107.691 110.1776 107.8559 107.0333 113.3613 111.7687 107.2751 109.6726 108.23 106.1899 120.3653 119.7057 119.9238 120.3038 119.6961 119.9999 109.1174 112.2815 110.5012 108.2999 109.025 107.5384 109.7999 112.4366 110.3592 107.9007 108.9299 107.307 119.2696 120.3421 120.3868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 13 13 13 4 4 4 13 13 13 4 4 5 5 18 18 18 19 19 19 15 15 15 19 19 19 15 15 15 18 18 18 2 2 2 9 9 9 10 10 10 2 2 2 6 6 6 10 10 10 2 2 2 6 6 6 9 9 9 2 2 11 11 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 4 4 25 25 26 26 6 6 14 14 6 6 8 8 1 1 1 2 2 2 7 7 17 17 7 7 16 16 14 14 42 42 14 14 43 43 3 3 3 44 44 44 45 45 45 3 3 3 46 46 46 47 47 47 16 16 48 48 17 17 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 6 9 10 6 9 10 8 11 12 8 11 12 1 15 1 15 13 40 41 13 40 41 22 44 45 22 44 45 23 46 47 23 46 47 7 25 26 7 25 26 7 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 27 7 27 7 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 8 14 8 14 8 14 5 27 5 27 16 17 16 17 3 40 41 3 40 41 20 42 20 42 21 43 21 43 24 48 24 48 24 49 24 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 21 56 21 56 20 56 20 -32.1073 -147.4277 87.8874 151.9385 36.6182 -88.0667 -3.8998 -123.0007 114.5963 172.4321 53.3312 -69.0718 -170.2746 13.0956 13.6246 -163.0052 -67.0501 56.8374 173.9471 161.7728 -74.3397 42.77 152.9587 -82.8034 34.2424 -76.368 47.8699 164.9157 -73.329 51.2369 167.2519 155.3052 -80.1289 35.8861 53.7851 -69.5881 175.7531 174.8747 51.5015 -63.1574 -66.9678 169.659 55.0002 158.4967 -83.1557 40.4255 39.8976 158.2452 -78.1736 -77.0729 41.2747 164.8559 -62.2554 58.0489 177.9559 57.9787 178.283 -61.81 171.7231 -67.9727 51.9343 24.4288 -161.5658 145.615 -40.3796 -96.2202 77.7852 177.5494 -62.9321 58.8901 54.7471 174.2656 -63.9121 -60.4651 59.0534 -179.1243 -177.503 -58.6371 62.1867 -55.0613 63.8046 -175.3716 60.366 179.2319 -59.9443 -37.889 143.0371 84.2469 -94.827 -157.6488 23.2773 -2.899 -176.5008 176.1438 2.542 -154.963 25.2017 26.0331 -153.8022 -16.9256 -142.1947 101.6228 159.7985 34.5294 -81.653 -178.9149 2.7113 0.925 -177.4488 178.9704 0.4602 -0.8709 -179.3812 -0.4547 -179.6252 177.9191 -1.2514 0.3462 -179.4524 178.8662 -0.9323 -57.9782 62.0988 -177.8421 177.1452 -62.7778 57.2813 60.6414 -179.2816 -59.2225 -55.3467 64.792 -175.4373 178.9602 -60.901 58.8697 63.5241 -176.3372 -56.5664 -0.0986 -179.6575 179.0701 -0.4889 0.1524 179.7111 179.9503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 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0.00076 -0.00255 -0.00021 0.01627 0.00445 0.00332 -0.02561 0.04515 -0.04448 -0.21502 -0.43287 -0.06191 0.29425 0.13626 0.02124 -0.17319 -0.22465 0.06666 0.33045 -0.03925 0.17660 -0.61240 0.08695 -0.01764 -0.10263 -0.03484 -0.10533 0.17077 0.12207 -0.22182 0.06382 0.05733 -0.04621 0.09109 0.02304 0.01232 -0.01208 0.19950 0.33630 -0.19013 -0.05459 -0.17953 0.20383 -0.16828 0.01149 0.12903 -0.30546 -0.05726 -0.65942 -0.25780 -0.56214 0.42771 0.10351 0.24546 0.42841 -0.17034 0.00671 0.00861 -0.23213 -0.09136 -0.11156 -0.31174 -0.24903 -0.31385 -0.04965 0.46636 -0.09741 -0.44159 0.10768 0.31193 -0.06866 0.05592 0.59308 -0.10387 -0.16825 -0.73556 0.65113 -0.68417 1.08268 0.12560 -0.07196 2.41079 -0.52217 0.00471 -0.30186 0.94087 -0.20423 -0.59312 -0.36200 -0.35549 -0.32413 -0.06121 -0.10788 0.08172 -0.05705 0.00502 -0.18037 0.11103 -0.07216 0.18485 -0.47233 -0.03212 -0.20175 -0.36208 0.25627 -0.43843 -0.27280 -0.01080 -0.13899 -0.23602 -0.55425 -0.38349 -0.19969 -0.37762 0.55779 -2.07944 0.76327 0.55118 2.01700 2.20062 -0.38866 -0.27216 -0.02636 0.04300 -0.06020 -0.20369 0.11786 -0.35437 0.10915 -0.12560 0.42819 0.21457 0.15506 0.01006 -0.11044 0.10554 -0.22809 -0.52940 0.21158 -0.00714 0.29055 -0.16361 0.26175 -0.83525 0.08426 0.16577 -0.41626 -0.47821 -0.17930 0.06969 -0.02759 0.03029 0.04092 0.04334 0.16108 -0.09255 -0.30190 -0.70967 0.04058 0.17155 -0.53411 0.14648 0.06964 1.88486 0.07514 0.66306 2.10814 -0.49614 -0.40847 0.10781 0.72461 -0.58890 0.83606 -0.18773 0.81409 -0.43812 -0.38703 1.53584 2.16222 0.14581 -0.19987 0.34221 0.44687 0.09181 0.29918 -0.12342 0.03495 0.17111 0.83514 -2.01678 -0.02857 -0.00774 -0.00306 -0.06947 0.03589 -0.07488 -0.04161 0.01269 0.06390 -0.04375 -0.00565 -0.05656 0.01160 -0.00817 -0.00251 0.00213 0.00096 0.00252 0.00179 -0.03026 -0.02036 0.06300 -0.05136 -0.02659 0.00276 -0.00455 0.00033 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 -2.4220 2.0724 2.4106 3.9965 -147.4536 -138.9358 -151.0895 4.8009 8.4707 -7.0488 -1.6274 6.8905 -5.2632 4.8009 8.4707 -7.0488 -135.8335 -10.8341 -13.2172 -34.1733 29.4822 46.2947 -30.3431 1.3021 -4.4094 12.0745 -11161.6224 -1908.9587 -967.5267 -0.1965 -47.3404 -34.3977 3.5257 -51.9676 -1.9208 -2247.1764 -2195.3590 -480.3017 -120.6791 -16.7717 24.6909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:22,23,11,12,9,10,18,19,24,20,21,16,17,8,6,15,14,7,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,24.1/rA:56O1NNCCCC3C3CCCCC3C3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s6;s5s7;s4;s4;s5;s5;s1s2;s7;s3s13;s14;s14;s3;s3;s16;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5721345 0.1049973 0.0976207 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= 284 284 284 284 284 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 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= 21736 NPrTT= 108480 LenC2= 18449 LenP2D= 56376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.85D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 285 285 285 285 285 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1002.13666832497 -1002.18214186953 -0.045473544562 -1002.48097489158 -0.298833022049 -999.533686402112 2.947288489464 -1002.28192280737 -2.748236405253 -1002.69688292357 -0.414960116204 -1002.72526668811 -0.028383764542 -1002.72708331086 -0.001816622751 -1002.72860495836 -0.001521647495 -1002.72865761124 -0.000052652879 -1002.72866278192 -0.000005170687 -1002.72888930083 -0.000226518901 -1002.72889611542 -0.000006814597 -1002.72889146659 0.000004648832 -1002.72889720814 -0.000005741548 -1002.72889743980 -0.000000231659 -1002.72889744173 -0.000000001937 -1002.72889744196 -0.000000000222 -1002.72889744204 -0.000000000083 -1002.72889744204 -0.000000000005 -1002.72889744 20 9.988056179437e+02 -6.674857958127e+03 2.501455109818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. -9.52895269e-01 8.15331314e-01 9.48419998e-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 7 7 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 -0.000396794 -0.036336601 -0.027152316 -0.006347764 -0.000236406 -0.001591112 0.016740842 -0.002970753 0.006655307 0.001775658 0.005341844 0.004575840 -0.006180033 -0.005767832 0.000468366 0.004292827 -0.001862092 -0.000694779 -0.012998548 0.006003474 0.002066706 0.013170930 -0.004514319 -0.000319942 0.011551571 -0.004082354 -0.001222224 -0.007329284 -0.000592932 0.004840538 0.008649570 -0.002852967 0.001013253 0.001494747 -0.005809594 -0.010646410 -0.030902149 0.022245557 0.005149122 0.024525315 -0.002127869 -0.004686001 -0.000838984 0.002283411 -0.009176272 -0.007711356 -0.010463829 0.009757738 -0.005799171 0.010939319 -0.005226343 0.012228788 -0.011529135 -0.001723313 0.008756367 0.005871307 -0.016515517 -0.002291129 -0.007686494 0.004962737 -0.005521003 0.006900021 -0.004155689 0.005557265 -0.009008182 0.008843848 0.003426508 0.011954946 0.001079610 -0.014945524 0.001312718 0.002371505 0.003726805 0.003781396 -0.006431842 0.000126241 0.003861586 0.002130839 0.000653679 -0.006088825 0.000054565 -0.006520344 0.000325250 0.001494679 0.006802385 0.000991290 0.002498228 0.000519503 -0.000774457 -0.006320948 -0.003559519 -0.004962829 0.000482280 0.009373408 0.001133988 -0.000267741 -0.004722788 0.004911822 0.001158741 -0.005886412 -0.002240171 -0.001665727 0.007091474 -0.000036734 -0.003142910 -0.001170811 0.002854165 0.005151247 -0.007143015 -0.003079835 0.002280011 -0.002242403 0.004252664 -0.002260833 0.007211037 0.002482564 0.001821965 -0.009904062 0.009797023 0.014428896 0.005752904 0.008360433 -0.000033966 0.007094374 -0.002139738 0.000908221 0.005415264 0.002714507 -0.003032029 -0.006558978 0.004343643 0.014789156 -0.006793055 0.003041049 -0.008561254 -0.003539658 0.004347639 0.015431181 0.000597079 -0.008728224 0.001848581 -0.002667870 -0.004438548 0.004176780 -0.003776649 0.004727117 -0.002789311 0.001346350 0.001601156 -0.005530137 0.005698952 0.002425447 0.002890772 -0.001319149 -0.006510420 0.002481426 -0.000564391 -0.003635814 -0.004808134 -0.004729198 0.005309612 -0.001787905 0.005426129 0.003886579 0.002356273 -0.006645929 0.000475428 0.001574242 0.036336601 0.007724411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.75859995703 -1002.75858990179 0.000010055241 -1002.75846178749 0.000128114297 -1002.75846580441 -0.000004016918 -1002.75846256912 0.000003235288 -1002.75846875682 -0.000006187691 -1002.75846899136 -0.000000234541 -1002.75846899714 -0.000000005781 -1002.75846899742 -0.000000000285 -1002.75846899754 -0.000000000121 -1002.75846899750 0.000000000045 -1002.75846900 11 9.974141236990e+02 -6.601176266780e+03 2.465491711411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 939524096 MDV= 939333899 LenX= 939333899 LenY= 939241042 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.716870 -14.022618 -13.976626 -9.986422 -9.963742 -9.953337 -9.921688 -9.920586 -9.913077 -9.912462 -9.909648 -9.909415 -9.908418 -9.907927 -9.907666 -9.907311 -9.905504 -9.900751 -9.895545 -9.889030 -9.877184 -9.875255 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1.010250 1.016326 1.030560 1.037727 1.047474 1.066089 1.070534 1.078740 1.080862 1.090738 1.102447 1.113054 1.115177 1.123251 1.129963 1.133203 1.140920 1.152543 1.167222 1.178978 1.183261 1.185843 1.197829 1.214871 1.224052 1.231020 1.240751 1.257916 1.264155 1.288368 1.297750 1.318344 1.325382 1.345625 1.357267 1.369376 1.416577 1.432785 1.452294 1.469648 1.484731 1.577480 1.607666 1.784455 22.340587 22.463809 22.502656 22.531682 22.549060 22.558989 22.573282 22.580780 22.615562 22.627096 22.638947 22.642438 22.657878 22.661594 22.672970 22.681167 22.683216 22.694626 22.703449 22.768448 22.799184 31.573669 31.583098 41.615313 29.116568 22.047182 22.048804 15.957684 15.962154 15.961268 15.955828 15.954337 15.953387 15.959062 15.955442 15.955489 15.956216 15.954421 15.954892 15.954443 15.958952 15.952546 15.955155 15.955678 15.957161 15.955505 15.955737 15.957051 2.416796 1.869399 1.767309 1.501855 1.599616 1.407403 1.591102 1.593526 1.395517 1.466751 1.547700 1.331075 1.451444 1.352877 1.512944 1.489065 1.393544 1.449774 1.591021 1.451951 1.429719 1.385186 1.039838 1.215757 1.281807 1.231113 1.131243 1.216989 1.172456 1.177114 1.216566 1.278848 1.090277 1.175366 1.096380 1.189626 1.116186 1.144002 1.152204 1.414464 1.143837 1.127791 1.223240 1.276175 1.167541 1.038498 1.219392 1.191549 1.312181 1.199831 1.368898 1.286639 1.313566 1.233293 1.435816 1.272941 1.426176 1.398880 1.444259 1.350279 1.159272 1.133391 1.539065 1.738742 2.355651 1.719390 1.399468 1.370773 2.066891 1.512826 1.068605 1.724361 1.141447 1.198180 1.209853 1.417236 1.126443 1.508251 1.291829 1.177589 1.113855 1.316303 1.513074 1.273258 1.155733 1.228470 1.146075 1.173167 1.164204 1.185949 0.969715 1.378062 1.239067 1.177934 1.368312 1.148330 1.210106 1.323755 1.208449 1.100632 1.148949 1.240291 1.154459 1.175464 1.310289 1.153923 1.081478 1.253852 1.186507 1.251036 1.233819 1.266649 1.508750 1.339059 1.379416 1.365830 1.414352 1.643333 1.370793 1.437100 1.394593 1.530199 1.585781 1.418337 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2.732327 2.747748 2.753915 2.825743 2.828395 2.840551 2.831147 2.884901 2.803372 2.854898 2.768905 2.873150 2.990598 2.920464 3.062883 3.026161 3.011857 2.918276 4.026975 4.179120 5.284107 57.408334 57.406869 57.409753 57.401046 57.410590 57.409463 57.410310 57.411630 57.396799 57.396418 57.383483 57.381863 57.391870 57.387981 57.390585 57.392117 57.395752 57.394943 57.398598 57.391087 57.394273 80.069177 80.070657 105.842561 9.974141236990D+02 PT19868.400S Sat Aug 5 01:57:44 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.13245 0.85920 0.96830 0.86005 1.27253 1.09419 1.03860 0.38001 0.30391 0.30973 1.15926 0.83096 0.80846 0.79537 0.94063 0.92282 1.18247 0.08239 0.12793 0.41861 1.15940 0.83076 0.83650 0.76240 0.93472 0.92963 1.15824 0.07274 0.05267 0.29650 1.17445 0.81396 0.73292 0.49540 0.85085 0.79614 0.87408 0.00837 -0.02430 -0.04181 1.17441 0.81391 0.73323 0.52075 0.85937 0.78867 0.89582 0.00160 -0.08564 -0.01082 1.17422 0.81399 0.71924 0.71153 0.86744 0.90655 0.92535 0.09584 0.18272 0.22544 1.17430 0.81377 0.75111 0.37910 0.90257 0.92711 0.79197 -0.11348 -0.21265 0.20123 1.17435 0.81379 0.74126 0.59739 0.88885 0.94944 0.78069 0.11151 0.17813 0.24048 1.17421 0.81420 0.72435 0.72501 0.92768 0.87717 0.92309 0.19691 0.17749 0.23807 1.17422 0.81421 0.72483 0.70329 0.92978 0.93364 0.86318 0.22088 0.24209 0.13399 1.17422 0.81418 0.72546 0.71678 0.93178 0.89350 0.89784 0.20654 0.19675 0.19416 1.17423 0.81419 0.72672 0.70142 0.95227 0.91804 0.85102 0.22858 0.23760 0.12455 1.17448 0.81390 0.78753 0.28641 0.86341 0.83837 0.80107 0.07458 0.10464 0.11070 1.17432 0.81377 0.75656 0.43652 0.91415 0.87956 0.83149 -0.09318 -0.05922 0.02002 1.17418 0.81400 0.73278 0.65086 0.84582 0.91740 0.94162 0.05548 0.13226 0.20651 1.17433 0.81395 0.75171 0.53731 0.93019 0.87512 0.83384 0.09581 0.20519 0.18650 1.17432 0.81396 0.75000 0.54724 0.92660 0.88043 0.83537 0.04538 0.20580 0.23249 1.17425 0.81416 0.73273 0.60427 0.91795 0.85238 0.89561 0.10321 0.08716 0.12654 1.17427 0.81419 0.73337 0.59406 0.88916 0.87599 0.89474 0.13816 0.06790 0.14430 1.17438 0.81407 0.75448 0.51785 0.92297 0.87548 0.82676 0.01295 0.14516 0.20769 1.17437 0.81406 0.75414 0.51853 0.92708 0.87737 0.82129 0.05215 0.15442 0.16076 1.17420 0.81430 0.72539 0.68483 0.88964 0.90793 0.93168 0.16461 0.21500 0.25601 1.17420 0.81430 0.72572 0.68212 0.91822 0.89534 0.91568 0.23216 0.17306 0.21252 1.17437 0.81412 0.75548 0.51413 0.93841 0.86684 0.82138 0.15651 0.06463 0.14252 0.51419 0.25017 0.51622 0.26114 0.52026 0.23333 0.51372 0.25884 0.52023 0.23447 0.51285 0.24946 0.51411 0.24273 0.51897 0.26061 0.51422 0.27227 0.51466 0.26596 0.51534 0.23259 0.51383 0.26432 0.51540 0.27034 0.51341 0.26876 0.50904 0.20998 0.52604 0.26598 0.51785 0.23094 0.52123 0.23578 0.52265 0.23110 0.52111 0.31445 0.52322 0.22880 0.52189 0.30829 0.52262 0.23986 0.52100 0.24815 0.52106 0.24860 0.51102 0.24353 0.51873 0.26313 0.51507 0.27065 0.51103 0.24624 0.51884 0.26585 0.51457 0.26803 0.52059 0.24534 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 N N 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 -0.218954 -0.268903 -0.033547 0.319929 0.308691 -0.622318 0.384967 -0.475894 -0.778179 -0.740102 -0.751212 -0.728606 0.144918 0.325993 -0.470918 -0.403947 -0.411593 -0.308270 -0.326122 -0.251788 -0.254181 -0.763593 -0.743326 -0.248399 0.235644 0.222645 0.246411 0.227444 0.245302 0.237682 0.243159 0.220425 0.213511 0.219381 0.252072 0.221843 0.214262 0.217822 0.280980 0.207980 0.251206 0.242994 0.246250 0.164435 0.247983 0.169827 0.237522 0.230849 0.230338 0.245450 0.218138 0.214281 0.242735 0.215310 0.217404 0.234069 0.00000 -9.95334 -9.92169 -9.92059 -9.91308 -9.91246 -9.90965 -9.90942 -9.90842 -9.90793 -9.90767 -9.90731 -9.90550 -9.90075 -9.89555 -9.88903 -9.87718 -9.87526 -9.87281 -9.86753 -0.93281 -0.84253 -0.82784 -0.78354 -0.74426 -0.74047 -0.69306 -0.67772 -0.67659 -0.66730 -0.65671 -0.63193 -0.62123 -0.61099 -0.60652 -0.57127 -0.54994 -0.54728 -0.53983 -0.52757 -0.50612 -0.49195 -0.46896 -0.44611 -0.44151 -0.42968 -0.41935 -0.41672 -0.41254 -0.40486 -0.39507 -0.39412 -0.38936 -0.38246 -0.38006 -0.37573 -0.37031 -0.36456 -0.36010 -0.35310 -0.34896 -0.34541 -0.34317 -0.33739 -0.33067 -0.32824 -0.32465 -0.31849 -0.31674 -0.31601 -0.30923 -0.30459 -0.30198 -0.30028 -0.29893 -0.29481 -0.28835 -0.28236 -0.27775 -0.27533 -0.25148 -0.22924 -0.20102 -0.19167 -0.18378 -0.14859 -0.06258 -0.04061 -0.02166 0.00541 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.13249 0.85918 0.96762 0.87914 1.27265 1.07445 1.03731 0.40674 0.29019 0.35778 1.15930 0.83092 0.81303 0.79196 0.93736 0.94208 1.15321 0.07938 0.14810 0.40493 1.15935 0.83089 0.82458 0.77402 0.90482 0.95863 1.15562 0.06450 0.10101 0.32747 1.17448 0.81396 0.73308 0.50231 0.84974 0.78933 0.87019 0.01054 -0.01542 -0.02755 1.17446 0.81391 0.73355 0.53216 0.84895 0.78953 0.88484 -0.00372 -0.05121 -0.00932 1.17426 0.81400 0.71749 0.72591 0.86477 0.89835 0.91612 0.09695 0.18954 0.21000 1.17435 0.81382 0.74872 0.41499 0.89473 0.91754 0.78608 -0.12756 -0.19405 0.20871 1.17438 0.81382 0.74189 0.60447 0.89032 0.94349 0.76842 0.10029 0.14525 0.25096 1.17424 0.81420 0.72368 0.73546 0.92315 0.87054 0.92022 0.18190 0.17579 0.23962 1.17425 0.81423 0.72359 0.71093 0.92578 0.92895 0.85369 0.22713 0.22997 0.13005 1.17424 0.81422 0.72336 0.72695 0.94732 0.86776 0.89492 0.23569 0.16675 0.19667 1.17426 0.81422 0.72502 0.71377 0.95423 0.91642 0.83232 0.23956 0.22161 0.12090 1.17457 0.81403 0.78760 0.29174 0.85050 0.84739 0.76937 0.06399 0.06018 0.13819 1.17438 0.81383 0.75375 0.47905 0.90345 0.88561 0.80546 -0.09240 -0.11529 0.08429 1.17429 0.81404 0.72617 0.69234 0.82247 0.90449 0.92306 0.04090 0.14734 0.18467 1.17438 0.81399 0.75107 0.55707 0.92081 0.88460 0.80745 0.07734 0.19831 0.20773 1.17437 0.81399 0.74976 0.56489 0.91955 0.88856 0.80629 0.05395 0.19020 0.24006 1.17435 0.81423 0.73273 0.62733 0.92511 0.84396 0.85437 0.14178 0.08550 0.12496 1.17435 0.81424 0.73302 0.61419 0.87213 0.85806 0.89316 0.12845 0.09357 0.13435 1.17442 0.81411 0.75411 0.53071 0.91610 0.88770 0.80023 0.02285 0.11924 0.21924 1.17441 0.81410 0.75365 0.53281 0.91653 0.89205 0.79579 0.03411 0.13784 0.19228 1.17426 0.81433 0.72730 0.67927 0.88367 0.89096 0.92921 0.16542 0.18440 0.23819 1.17426 0.81435 0.72718 0.67718 0.90943 0.91097 0.88324 0.21911 0.20802 0.15556 1.17442 0.81416 0.75504 0.53259 0.93285 0.87444 0.79495 0.15081 0.03907 0.17794 0.51023 0.25842 0.51372 0.27045 0.51608 0.25054 0.51170 0.26572 0.51615 0.24119 0.50958 0.25933 0.50993 0.24749 0.51265 0.26938 0.51017 0.27867 0.51168 0.28291 0.50611 0.20990 0.51027 0.27739 0.51132 0.28062 0.51141 0.27775 0.50441 0.20904 0.51330 0.28899 0.51503 0.24816 0.51732 0.24914 0.51874 0.24496 0.51296 0.31168 0.51715 0.25754 0.51280 0.31422 0.51762 0.27627 0.51619 0.25876 0.51635 0.25924 0.50736 0.24152 0.51293 0.28805 0.50988 0.28945 0.50803 0.25294 0.51336 0.28557 0.50950 0.28387 0.51585 0.25439 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 N N 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 -0.277556 -0.260281 -0.100914 0.299341 0.286843 -0.607401 0.362673 -0.433284 -0.758810 -0.718592 -0.747876 -0.712301 0.202431 0.307862 -0.429760 -0.392752 -0.401636 -0.324306 -0.315505 -0.238698 -0.243572 -0.687014 -0.679306 -0.246255 0.231354 0.215828 0.233372 0.222573 0.242656 0.231087 0.242585 0.217974 0.211159 0.205411 0.283991 0.212343 0.208062 0.210845 0.286544 0.197710 0.236818 0.233539 0.236303 0.175361 0.225317 0.172979 0.206112 0.225045 0.224408 0.251120 0.199018 0.200666 0.239031 0.201072 0.206633 0.229754 0.00000 -9.18914199e-01 1.03147115e+00 7.38095703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3356 2.6217 1.8761 3.9810 -146.4266 -140.5306 -150.5380 7.2213 6.0922 -6.0300 -0.5949 5.3011 -4.7063 7.2213 6.0922 -6.0300 -130.3335 -0.9551 -27.1903 -40.9345 35.1916 35.1498 -13.6021 0.5473 -8.0315 10.2876 -11762.6955 -1943.7342 -959.1450 32.7861 -162.5048 -25.3865 -10.3789 -143.8151 -9.7541 -2351.8690 -2337.3476 -482.3836 -127.4917 -35.2292 1.6856 0 -1002.758469 5.216E-9 1.627E-5 -0.4422631,3.9412747,-3.4990116,5.3688762,4.5294024,-4.4831349 C01 [X(C21H32N2O1)] -0.9189142 1.0314711 0.7380957 @ -0.000006581 0.000025624 0.000030989 -0.000015392 0.000016133 0.000024490 -0.000071468 -0.000004799 0.000090750 -0.000000460 -0.000022316 -0.000011932 0.000007159 0.000021149 0.000046768 -0.000000268 0.000010146 -0.000018290 -0.000010683 -0.000003867 0.000002114 -0.000005793 0.000001955 -0.000017631 0.000005936 -0.000004873 0.000013725 0.000001912 -0.000014607 0.000011804 0.000009179 0.000006884 -0.000019816 -0.000009348 -0.000049697 -0.000045441 0.000034538 -0.000049312 -0.000031015 0.000012186 -0.000001616 0.000000019 0.000047601 0.000014908 0.000003748 -0.000016964 -0.000012241 0.000004418 -0.000008539 0.000008677 -0.000005089 0.000001629 0.000031288 -0.000054716 0.000006677 0.000015017 -0.000020587 0.000000766 -0.000000899 -0.000002214 0.000004933 0.000000710 -0.000003492 0.000014315 -0.000028074 0.000028731 0.000006557 0.000015039 0.000003608 0.000000664 -0.000005623 0.000001856 0.000006949 0.000005353 0.000002285 -0.000003069 -0.000005789 0.000003615 0.000002264 -0.000001649 -0.000000064 -0.000001680 -0.000002814 0.000000993 0.000007246 -0.000006957 0.000006039 0.000001723 0.000006794 -0.000002287 -0.000002103 0.000006749 -0.000003735 0.000004756 0.000004513 -0.000009197 -0.000001144 0.000001472 0.000008300 0.000003237 0.000001480 -0.000004941 0.000001925 0.000000648 0.000002495 0.000003201 -0.000003884 -0.000001526 -0.000003450 0.000014160 0.000010991 -0.000000060 0.000011121 -0.000004797 -0.000001146 0.000019151 0.000003910 -0.000016730 -0.000011101 -0.000001945 -0.000006088 -0.000008856 -0.000000233 0.000006558 0.000002691 -0.000003768 0.000003838 -0.000002289 0.000002346 0.000003610 -0.000011123 0.000002522 -0.000007145 0.000012970 -0.000012449 -0.000000070 -0.000008551 -0.000007109 -0.000004258 0.000001850 0.000000779 -0.000001113 -0.000002588 -0.000002775 -0.000003148 -0.000001010 0.000002113 0.000005705 -0.000005930 -0.000007659 -0.000010436 0.000014460 0.000001322 -0.000001382 0.000000872 -0.000015121 0.000004148 0.000002945 -0.000004923 -0.000001172 -0.000000551 0.000004933 0.000001896 -0.000002499 0.000000493 -0.000001418 -0.000001246 -0.000003410 296.2374999999998 AuxInfo=1/0/N:22,23,11,12,9,10,18,19,24,20,21,16,17,8,6,15,14,7,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,24.1/rA:56O1NNCCCC3C3CCCCC3C3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s6;s5s7;s4;s4;s5;s5;s1s2;s7;s3s13;s14;s14;s3;s3;s16;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000104590 EM64L-G09RevD.01 5-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H32N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:22,23,11,12,9,10,18,19,24,20,21,16,17,8,6,15,14,7,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,24.1/rA:56O1NNCCCC3C3CCCCC3C3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s6;s5s7;s4;s4;s5;s5;s1s2;s7;s3s13;s14;s14;s3;s3;s16;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16273.inp" -scrdir="/scratch/" chk=000104590-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 000104590 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 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000153 0.000027 0.059983 0.015130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.977156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2135.5118910120 304 704 304 90 90 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 C21H32N2O 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 0 296.2374999999998 AuxInfo=1/0/N:22,23,11,12,9,10,18,19,24,20,21,16,17,8,6,15,14,7,13,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,24.1/rA:56O1NNCCCC3C3CCCCC3C3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s6;s5s7;s4;s4;s5;s5;s1s2;s7;s3s13;s14;s14;s3;s3;s16;s17;s18;s19;s20s21;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5721344 0.1049973 0.0976207 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= 21736 NPrTT= 108480 LenC2= 18449 LenP2D= 56376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.85D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 285 285 285 285 285 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1002.19321666536 -1002.37705928253 -0.183842617163 -1002.44742008007 -0.070360797539 -999.686013255922 2.761406824143 -1002.30175830448 -2.615745048556 -1002.71247444410 -0.410716139625 -1002.75403574557 -0.041561301471 -1002.75630874078 -0.002272995202 -1002.75852440593 -0.002215665158 -1002.75861198111 -0.000087575177 -1002.75862142695 -0.000009445840 -1002.75844758916 0.000173837791 -1002.75845351286 -0.000005923706 -1002.75844884941 0.000004663452 -1002.75845618729 -0.000007337882 -1002.75845655545 -0.000000368153 -1002.75845656106 -0.000000005616 -1002.75845656173 -0.000000000666 -1002.75845656176 -0.000000000032 -1002.75845656178 -0.000000000017 -1002.75845656 20 9.974141793264e+02 -6.601176243016e+03 2.465491716115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 5.12D+02 1.07D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.02D+02 2.41D+00. 168 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 2.81D-01 6.43D-02. 168 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 6.25D-05 6.08D-04. 78 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.72D-08 1.57D-05. 3 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.86D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 9.37D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 755 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.030 17.129 232.816 14.761 -10.796 176.721 525.492 64.819 444.130 41.593 -23.316 310.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10813.200S Sat Aug 5 02:43:22 2017 -18.71687 -14.02262 -13.97662 -9.98643 -9.96374 -9.95333 -9.92169 -9.92058 -9.91307 -9.91246 -9.90965 -9.90941 -9.90841 -9.90792 -9.90766 -9.90731 -9.90550 -9.90074 -9.89555 -9.88904 -9.87719 -9.87526 -9.87281 -9.86753 -0.93281 -0.84253 -0.82784 -0.78354 -0.74426 -0.74047 -0.69306 -0.67772 -0.67659 -0.66730 -0.65671 -0.63193 -0.62123 -0.61099 -0.60652 -0.57127 -0.54994 -0.54728 -0.53983 -0.52757 -0.50611 -0.49195 -0.46896 -0.44611 -0.44151 -0.42968 -0.41936 -0.41672 -0.41254 -0.40486 -0.39507 -0.39411 -0.38936 -0.38246 -0.38006 -0.37573 -0.37031 -0.36457 -0.36010 -0.35310 -0.34896 -0.34541 -0.34317 -0.33739 -0.33067 -0.32823 -0.32465 -0.31849 -0.31674 -0.31601 -0.30923 -0.30459 -0.30198 -0.30028 -0.29893 -0.29482 -0.28835 -0.28236 -0.27775 -0.27533 -0.25147 -0.22924 -0.20102 -0.19167 -0.18378 -0.14860 -0.06258 -0.04061 -0.02166 0.00541 0.05898 0.06640 0.07995 0.08581 0.08989 0.09596 0.09722 0.10304 0.10485 0.10614 0.11221 0.11750 0.12065 0.12458 0.12810 0.12923 0.13392 0.13532 0.13814 0.14017 0.14187 0.14792 0.14944 0.15036 0.15590 0.15670 0.16657 0.17068 0.17444 0.18068 0.18247 0.18747 0.18830 0.19288 0.19452 0.19599 0.19862 0.20172 0.20761 0.21099 0.21301 0.21578 0.21927 0.22272 0.22517 0.22962 0.23519 0.24503 0.24918 0.25388 0.25552 0.26505 0.27005 0.27575 0.28117 0.28148 0.28652 0.29326 0.29430 0.30523 0.30734 0.31484 0.31843 0.32050 0.32637 0.32770 0.32952 0.33576 0.34274 0.34682 0.35091 0.35264 0.35829 0.36544 0.36636 0.37163 0.38106 0.38252 0.39330 0.39478 0.39721 0.40069 0.40380 0.41033 0.41739 0.41809 0.42083 0.42562 0.43169 0.44471 0.45303 0.45516 0.46078 0.46270 0.47071 0.47722 0.48383 0.49121 0.49954 0.50630 0.51136 0.51715 0.53044 0.54274 0.55134 0.56074 0.56902 0.58702 0.59109 0.60414 0.61847 0.62221 0.62611 0.64620 0.65966 0.66897 0.68388 0.69348 0.70603 0.72895 0.75150 0.76182 0.77023 0.80067 0.81261 0.83096 0.84398 0.87027 0.88078 0.88366 0.89436 0.90533 0.92183 0.93474 0.93733 0.94017 0.95041 0.95243 0.97417 0.98407 0.98977 1.00505 1.01025 1.01633 1.03056 1.03772 1.04748 1.06609 1.07054 1.07874 1.08086 1.09074 1.10245 1.11305 1.11518 1.12325 1.12996 1.13320 1.14092 1.15254 1.16722 1.17898 1.18326 1.18584 1.19783 1.21487 1.22405 1.23102 1.24075 1.25791 1.26415 1.28837 1.29775 1.31835 1.32538 1.34562 1.35727 1.36937 1.41658 1.43279 1.45229 1.46965 1.48473 1.57747 1.60766 1.78445 22.34059 22.46381 22.50266 22.53168 22.54906 22.55899 22.57328 22.58078 22.61557 22.62709 22.63895 22.64244 22.65788 22.66159 22.67297 22.68116 22.68322 22.69463 22.70345 22.76845 22.79919 31.57367 31.58310 41.61531 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 N N 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 -0.277513 -0.260212 -0.100841 0.299219 0.286856 -0.607303 0.362682 -0.433261 -0.758835 -0.718585 -0.747858 -0.712333 0.202343 0.307884 -0.429791 -0.392749 -0.401683 -0.324306 -0.315576 -0.238692 -0.243568 -0.686997 -0.679288 -0.246258 0.231323 0.215813 0.233349 0.222585 0.242669 0.231097 0.242589 0.217976 0.211166 0.205404 0.283983 0.212331 0.208063 0.210847 0.286566 0.197713 0.236831 0.233537 0.236314 0.175355 0.225311 0.172988 0.206123 0.225043 0.224404 0.251115 0.199012 0.200664 0.239030 0.201072 0.206633 0.229756 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.277513 -0.260212 -0.100841 0.299219 0.286856 -0.160167 0.362682 -0.199912 -0.062483 -0.046854 -0.046139 -0.006856 0.202343 0.307884 0.004753 -0.159212 -0.165369 0.076359 0.063536 -0.013649 -0.019164 -0.036206 -0.032553 -0.016502 0.00000 -8.96524670e-01 -1.03701272e+00 -7.57508181e-01 3.46029646e+02 1.71286362e+01 2.32816143e+02 1.47613638e+01 -1.07959829e+01 1.76721319e+02 -13.8407 -0.0009 -0.0006 0.0001 1.7776 6.7487 15.5226 29.5723 37.7585 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 14.5952 29.4248 37.7379 44.2517 51.4134 72.4393 74.9034 83.1614 97.7749 136.3352 145.9787 167.3350 173.3322 184.3477 197.4310 217.3163 221.5819 232.6148 237.3917 247.8984 252.9814 266.1289 279.2396 294.2853 319.2014 323.2069 339.0171 341.2956 361.5535 387.8212 402.0081 404.7915 420.5481 434.2713 456.9512 472.8658 478.1557 492.2685 512.8706 530.3371 568.2112 578.5939 589.6692 616.3694 634.6585 698.9621 717.9439 764.2425 765.1806 794.9886 796.9009 811.8246 818.9657 846.0621 864.6513 865.7467 898.5562 904.1419 913.5862 915.6872 921.1173 925.5582 935.6194 972.9086 976.6383 988.0331 991.6552 993.3738 1001.0608 1005.9462 1018.0346 1025.1500 1039.1331 1055.8166 1073.6412 1080.7023 1085.5930 1089.2453 1110.3535 1132.5465 1144.3000 1156.8853 1163.7074 1171.9372 1173.7048 1194.9107 1196.7759 1214.7983 1233.0752 1264.4259 1269.8442 1272.0155 1284.4507 1292.7838 1305.2386 1311.4916 1318.0173 1344.4013 1359.3642 1363.3591 1367.4538 1371.0936 1376.0683 1378.3969 1382.6590 1384.3902 1385.5959 1398.0064 1436.8912 1445.7491 1446.5990 1455.3525 1461.9167 1463.7721 1464.1443 1466.8637 1468.5609 1470.8971 1478.0970 1483.2289 1484.3033 1485.1310 1487.9230 1490.6385 1499.7277 1514.5057 1566.6148 1581.1725 1611.2195 1679.7679 2823.1121 2839.5555 2854.6779 2967.5911 2981.5547 2982.1274 2983.8666 2984.4810 2987.3777 2992.7645 3034.5685 3040.9206 3047.8002 3053.7160 3070.3275 3072.3129 3073.6933 3076.5125 3078.6756 3081.1558 3093.8144 3095.1752 3101.9527 3115.8723 3116.5513 3119.7828 3121.5323 3125.9276 3126.3517 3139.2835 3147.2488 3164.2002 4.0852 3.2495 3.4919 3.5313 3.4083 3.5305 1.9666 3.7108 2.8089 3.4947 2.5451 2.4922 1.9722 1.8785 1.8985 1.4336 1.4286 1.2211 1.1719 1.6624 2.0125 2.0057 2.4342 2.1390 2.2910 2.7346 2.5074 2.2878 2.7221 4.2977 2.6525 2.8266 3.2387 3.0620 3.2582 3.5300 3.0507 3.1977 3.3126 3.3713 2.7425 2.9275 3.6424 6.3990 5.8630 1.7460 3.8508 1.9755 2.0748 1.1949 1.7271 2.9631 3.1774 1.2675 1.6875 2.3115 2.5199 2.3165 1.8828 1.6330 1.6116 1.5142 1.8018 1.4617 1.8065 5.2581 1.9437 1.3257 1.2940 2.2039 1.4031 2.4740 2.2046 2.5238 1.9350 2.5691 1.6052 1.9791 1.8488 1.8669 3.1074 2.3325 2.0343 1.7499 1.3697 1.1393 2.7348 2.3911 2.4964 2.1595 1.5756 1.1885 1.7302 1.2965 2.3182 1.3690 1.4190 1.5313 1.1836 1.9501 1.3413 1.3310 2.1355 1.2269 1.2615 1.8407 1.2596 1.2068 2.3098 1.0842 1.0498 1.0915 1.1026 1.0708 1.0592 1.0519 1.0541 1.0697 1.0504 1.0690 1.0565 1.1388 1.9171 1.0765 1.0713 1.0549 5.6966 5.7406 5.9854 8.0352 1.0725 1.0715 1.0699 1.0643 1.0361 1.0361 1.0362 1.0361 1.0369 1.0381 1.0867 1.0958 1.0882 1.0848 1.0977 1.0996 1.0964 1.0983 1.0991 1.0979 1.0996 1.1000 1.1000 1.0912 1.0978 1.0994 1.0845 1.0920 1.0928 1.0917 1.0963 1.1016 0.0005 0.0017 0.0029 0.0041 0.0053 0.0109 0.0065 0.0151 0.0158 0.0383 0.0320 0.0411 0.0349 0.0376 0.0436 0.0399 0.0413 0.0389 0.0389 0.0602 0.0759 0.0837 0.1118 0.1091 0.1375 0.1683 0.1698 0.1570 0.2097 0.3808 0.2526 0.2729 0.3375 0.3402 0.4008 0.4650 0.4110 0.4565 0.5134 0.5587 0.5217 0.5774 0.7462 1.4323 1.3914 0.5026 1.1694 0.6798 0.7157 0.4450 0.6462 1.1506 1.2556 0.5346 0.7433 1.0208 1.1987 1.1157 0.9259 0.8067 0.8056 0.7643 0.9293 0.8152 1.0152 3.0243 1.1262 0.7708 0.7640 1.3140 0.8568 1.5319 1.4025 1.6576 1.3141 1.7679 1.1146 1.3835 1.3429 1.4109 2.3973 1.8393 1.6231 1.4161 1.1117 0.9584 2.3079 2.0790 2.2364 2.0341 1.4969 1.1330 1.6819 1.2766 2.3269 1.3873 1.4524 1.6307 1.2887 2.1357 1.4778 1.4742 2.3825 1.3735 1.4209 2.0785 1.4248 1.3897 2.8098 1.3352 1.2943 1.3621 1.3884 1.3517 1.3378 1.3335 1.3394 1.3636 1.3521 1.3856 1.3715 1.4799 2.5006 1.4093 1.4197 1.4256 8.2374 8.4561 9.1549 13.3581 5.0364 5.0905 5.1372 5.5223 5.4268 5.4287 5.4358 5.4374 5.4523 5.4780 5.8957 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