Gaussian 09 GINC-KIMIK2066 CBGUSER 000037003 EM64L-G09RevD.01 4-May-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 324.24759999999975 0 1 AuxInfo=1/0/N:11,26,24,25,19,20,22,23,13,16,6,9,14,15,17,18,12,21,7,10,8,5,4,3,1,2/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,25.1/rA:52O1ONNCCC3C3CC3CCC3CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s4s6;s3s7;s5;s3;s7;s4;s4;s10;s2s14;s2s15;s13;s16s19;s12;s21;s21;s22;s23;s24s25;s6;s6;s9;s9;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4406.inp" -scrdir="/scratch/" chk=000037003.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 000037003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 8 17 18 8 10 12 9 14 15 6 7 8 11 9 27 28 10 13 29 30 16 31 32 33 21 34 35 19 36 17 37 38 18 39 40 20 41 42 43 44 45 20 46 47 22 23 24 48 25 49 26 50 26 51 52 1.2231 1.4281 1.4281 1.402 1.4007 1.4438 1.4615 1.4695 1.4695 1.5283 1.5089 1.5477 1.5285 1.5238 1.0984 1.0942 1.3959 1.3855 1.0964 1.0958 1.3845 1.0959 1.0957 1.0968 1.5056 1.0961 1.0979 1.397 1.0845 1.526 1.0924 1.0977 1.526 1.0979 1.0961 1.3965 1.0818 1.097 1.0949 1.0947 1.0968 1.4047 1.0867 1.0867 1.3879 1.3877 1.3949 1.0833 1.3948 1.0862 1.3949 1.0861 1.3949 1.0861 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 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 17 8 8 10 9 9 14 6 6 6 7 7 8 5 5 5 9 9 27 5 5 10 1 1 3 4 4 4 6 6 29 3 3 7 5 5 5 31 31 32 3 3 3 21 21 34 7 7 19 4 4 4 17 17 37 4 4 4 18 18 39 10 10 20 2 2 2 14 14 42 2 2 2 15 15 44 13 13 20 16 16 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 10 12 12 14 15 15 7 8 11 8 11 11 9 27 28 27 28 28 10 13 13 3 5 5 6 29 30 29 30 30 7 16 16 31 32 33 32 33 33 21 34 35 34 35 35 19 36 36 17 37 38 37 38 38 18 39 40 39 40 40 20 41 41 14 42 43 42 43 43 15 44 45 44 45 45 20 46 46 19 47 47 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 110.813 111.4298 125.2975 123.2727 110.7983 110.7935 110.038 111.8073 109.5754 111.5073 102.1494 111.7989 109.5864 111.0963 109.9101 106.9728 109.3329 112.2971 107.126 109.7851 129.5994 120.6155 127.7833 125.0428 107.1739 110.0482 109.7308 107.8134 111.7109 110.0098 107.4169 109.4618 128.7053 121.8329 111.1092 111.5449 111.4162 107.8799 107.1136 107.5689 111.8679 110.7535 107.9821 111.4409 108.9699 105.5535 118.3247 121.2789 120.3964 109.8472 112.6515 110.5464 105.5195 109.5848 108.5439 109.8206 110.3037 110.3809 109.3756 108.875 108.0462 117.7829 122.9663 119.2203 110.395 109.4722 107.6267 111.7004 109.9408 107.5808 110.3741 107.6824 109.5101 109.8978 111.6611 107.5951 120.7256 119.7208 119.5535 120.7184 119.7465 119.5336 119.4946 119.5065 120.9989 119.503 121.9484 118.5312 119.5056 121.186 119.3084 119.9941 120.0224 119.9827 120.0013 120.0065 119.9922 119.9971 120.0043 119.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 18 18 18 17 17 17 10 10 12 12 8 8 12 12 8 8 8 10 10 10 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 7 7 7 8 8 8 11 11 11 6 6 8 8 11 11 6 6 7 7 11 11 6 6 6 7 7 7 8 8 8 5 5 5 27 27 27 28 28 28 5 5 13 13 5 5 10 10 3 3 7 7 3 3 34 34 35 35 7 7 36 36 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 10 10 41 41 13 13 46 46 12 12 23 23 12 12 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 51 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 17 17 17 18 18 18 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 21 21 21 21 21 21 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 14 42 43 15 44 45 1 5 1 5 7 16 7 16 21 34 35 21 34 35 6 29 30 6 29 30 17 37 38 17 37 38 18 39 40 18 39 40 9 27 28 9 27 28 9 27 28 10 13 10 13 10 13 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 4 29 30 4 29 30 4 29 30 3 16 3 16 19 36 19 36 20 41 20 41 22 23 22 23 22 23 20 46 20 46 2 42 43 2 42 43 2 42 43 2 44 45 2 44 45 2 44 45 19 47 19 47 16 47 16 47 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 -59.7285 63.6298 -179.7228 59.7723 179.7363 -63.5482 179.91 -0.0246 0.0069 -179.9277 0.0286 -179.9915 179.934 -0.0861 -89.9989 145.0205 29.9039 90.109 -34.8715 -149.9881 -61.4125 61.9017 178.5971 176.1554 -60.5304 56.1651 -179.4819 63.2039 -58.4265 -56.611 -173.9252 64.4444 179.5238 58.9021 -60.4268 56.6501 -63.9716 176.6995 -58.366 -179.5059 64.5175 54.1456 -66.9943 177.0291 175.6488 54.5089 -61.4677 117.0879 -62.9341 0.0051 179.9831 -117.0868 62.8912 61.3982 -118.665 -179.9254 0.0115 -61.2539 118.683 -58.4223 61.992 -177.7793 175.5878 -63.9978 56.2309 63.0745 -176.5112 -56.2825 -179.2008 58.6505 -60.5504 -57.7226 -179.8713 60.9278 61.0387 -61.1101 179.6891 -0.0201 179.9983 179.9996 0.018 -179.9908 0.0118 -0.0149 179.9877 -179.9792 2.0511 -0.0015 -177.9712 -90.0221 89.9979 34.5767 -145.4033 150.6557 -29.3242 -0.004 179.9074 179.9934 -0.0952 57.9438 -64.1111 176.5351 179.6237 57.5688 -61.785 -63.6883 174.2568 54.903 -58.0307 -176.651 64.0308 63.1505 -55.4698 -174.788 -178.9918 62.388 -56.9302 -0.0175 -179.556 178.0308 -1.5078 0.0205 179.5601 -179.891 -0.3515 -179.9766 -1.5199 0.0031 178.4598 179.9808 -0.0258 0.0011 179.9945 -0.0077 179.6604 -178.5172 1.1509 -0.0007 179.9856 -179.9942 -0.0079 0.0081 179.9324 -179.6601 0.2641 -0.0039 -179.9281 -179.9902 0.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 19147 LenP2D= 59181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00330 0.00350 0.00412 0.00496 0.00746 0.00764 0.00858 0.01045 0.01418 0.01459 0.01507 0.01631 0.01778 0.02028 0.02068 0.02098 0.02104 0.02152 0.02157 0.02159 0.02164 0.02177 0.02205 0.02209 0.02217 0.02234 0.02244 0.02341 0.02356 0.02943 0.03312 0.03566 0.04433 0.04531 0.04629 0.04907 0.05023 0.05184 0.05481 0.05580 0.05596 0.05709 0.05764 0.05813 0.06007 0.06274 0.06327 0.06527 0.08298 0.08636 0.08685 0.08923 0.09051 0.09369 0.09449 0.10250 0.10876 0.11605 0.11653 0.12031 0.12489 0.12847 0.13282 0.13408 0.15301 0.15698 0.15956 0.15986 0.15997 0.16000 0.16000 0.16001 0.16004 0.16019 0.16028 0.16043 0.16073 0.16434 0.18726 0.18928 0.21060 0.21964 0.21994 0.22023 0.22282 0.22635 0.22791 0.23725 0.24329 0.24958 0.24994 0.25238 0.26235 0.26989 0.27902 0.28471 0.29310 0.29805 0.30058 0.30480 0.30619 0.32363 0.33856 0.33882 0.33931 0.33973 0.34007 0.34034 0.34048 0.34108 0.34128 0.34152 0.34161 0.34194 0.34249 0.34279 0.34324 0.34460 0.34657 0.34978 0.35200 0.35217 0.35258 0.35261 0.35270 0.35303 0.35404 0.35528 0.35703 0.36671 0.37385 0.38726 0.39507 0.40055 0.40269 0.42488 0.42803 0.42976 0.43074 0.44116 0.45423 0.45939 0.46431 0.46711 0.47368 0.47478 0.47616 0.51357 0.90025 RFO step: Lambda=-2.00416652D-08. 1 2 3 0.00156067 0.00000115 0.00000000 0.00000070 0.00000005 0.00000005 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.38476 2.78197 2.78404 2.65731 2.68737 2.78511 2.80607 2.80892 2.80982 2.94898 2.88417 2.93701 2.93753 2.91560 2.08929 2.09307 2.68713 2.64924 2.11358 2.09140 2.65860 2.08666 2.08822 2.08655 2.88668 2.08930 2.09010 2.68485 2.07154 2.90614 2.08922 2.11703 2.90458 2.11585 2.09136 2.67985 2.06753 2.10048 2.08389 2.08382 2.10031 2.67288 2.06956 2.07063 2.67459 2.68190 2.67303 2.07475 2.66676 2.07278 2.67028 2.07074 2.67519 2.07101 2.07062 1.90954 1.93859 2.14202 2.20257 1.97486 1.95895 1.91538 1.98654 1.92093 1.91146 1.78298 1.96147 1.89498 1.99552 1.89159 1.87638 1.89238 1.92845 1.87576 1.90881 2.28352 2.09080 2.17755 2.21809 1.88754 1.95564 1.94738 1.87282 1.92223 1.89505 1.86715 1.90671 2.24683 2.12961 1.91531 1.92315 1.94213 1.89930 1.89469 1.88842 1.98444 1.89697 1.83856 1.93107 1.91842 1.89022 2.07980 2.10593 2.09745 1.92058 1.91285 1.94047 1.90102 1.90543 1.88271 1.91905 1.94952 1.89950 1.90191 1.90842 1.88482 2.05229 2.12580 2.10499 1.94251 1.91454 1.84085 1.90902 1.94024 1.91573 1.94021 1.84122 1.91353 1.94219 1.91001 1.91568 2.09998 2.09308 2.09013 2.11388 2.08102 2.08827 2.11438 2.09033 2.07840 2.10482 2.08915 2.08919 2.10167 2.08116 2.10023 2.09471 2.09341 2.09506 2.09790 2.09220 2.09305 2.08885 2.09678 2.09755 -1.00794 1.10714 -3.11398 1.01164 3.11900 -1.10250 -3.12766 0.01684 0.01314 -3.12555 -0.01321 3.13776 3.12921 -0.00300 -1.74970 2.37444 0.35189 1.39097 -0.76807 -2.79062 -1.33048 0.83419 2.87414 2.77327 -1.34525 0.69470 3.07487 0.98479 -1.09503 -1.00547 -3.09555 1.10782 -3.06178 1.10761 -0.97181 1.00956 -1.10423 3.09953 -0.98216 -3.09490 1.16569 1.00704 -1.10571 -3.12830 3.08905 0.97630 -1.04630 2.07574 -1.07825 0.00580 3.13499 -2.02184 1.10735 1.01522 -2.12936 3.13111 -0.01347 -1.07681 2.06179 -1.07795 1.01315 3.10786 2.97914 -1.21295 0.88176 1.01998 3.11108 -1.07740 3.13878 0.96014 -1.07898 -1.03209 3.07245 1.03333 1.01937 -1.15928 3.08479 0.00379 3.13675 -3.12700 0.00597 -3.13052 0.01024 -0.00240 3.13835 3.12575 -0.03079 -0.00541 3.12124 -2.02508 1.13015 0.11532 -3.01264 2.20212 -0.92583 -0.00141 -3.14085 3.14102 0.00158 1.01566 -1.10265 3.06221 3.11291 0.99460 -1.12372 -1.11850 3.04638 0.92806 -1.02304 -3.06983 1.09317 1.11908 -0.92771 -3.04790 -3.10757 1.12882 -0.99137 0.00147 3.13935 -3.12536 0.01252 0.00189 -3.13598 3.14134 0.00347 -3.13345 0.00096 -0.00540 3.12901 3.13507 0.01044 0.00683 -3.11780 -0.00038 3.14151 -3.13479 0.00710 -0.00250 -3.13485 3.12195 -0.01041 0.00478 3.14156 -3.13711 -0.00033 -0.00335 -3.14013 3.12900 -0.00778 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 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-0.00001 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00024 0.00038 -0.00017 -0.00003 -0.00027 -0.00014 0.00015 0.00029 -0.00019 -0.00025 -0.00015 -0.00066 -0.00072 -0.00063 0.00149 0.00157 0.00156 0.00179 0.00186 0.00186 0.00046 0.00054 0.00049 0.00009 0.00017 0.00012 -0.00023 -0.00023 -0.00016 -0.00001 -0.00001 0.00006 0.00001 -0.00006 -0.00009 0.00018 0.00010 0.00008 0.00016 0.00009 0.00007 0.00047 0.00046 0.00016 0.00015 0.00033 0.00032 -0.00028 -0.00042 -0.00018 -0.00032 -0.00031 -0.00045 -0.00038 -0.00041 -0.00039 -0.00025 -0.00028 -0.00026 -0.00016 -0.00018 -0.00017 0.00027 0.00022 0.00023 0.00040 0.00034 0.00035 0.00049 0.00043 0.00044 0.00005 -0.00007 0.00006 -0.00006 0.00005 0.00009 0.00004 0.00007 -0.00010 -0.00007 0.00004 0.00008 -0.00136 -0.00122 -0.00129 -0.00115 -0.00140 -0.00126 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00005 0.00002 0.00000 -0.00004 0.00003 -0.00007 -0.00007 -0.00008 -0.00011 -0.00010 -0.00011 -0.00013 -0.00012 -0.00013 0.00000 -0.00001 -0.00003 -0.00005 -0.00003 -0.00001 -0.00004 -0.00003 0.00016 0.00018 0.00002 0.00003 -0.00016 -0.00002 -0.00002 0.00012 -0.00002 0.00000 -0.00004 -0.00002 0.00003 -0.00002 -0.00011 -0.00017 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00005 2.38471 2.78196 2.78407 2.65732 2.68735 2.78508 2.80606 2.80897 2.80989 2.94896 2.88417 2.93703 2.93760 2.91556 2.08930 2.09306 2.68713 2.64924 2.11361 2.09140 2.65860 2.08666 2.08821 2.08655 2.88666 2.08932 2.09010 2.68483 2.07154 2.90613 2.08920 2.11702 2.90454 2.11584 2.09137 2.67984 2.06753 2.10047 2.08389 2.08381 2.10030 2.67289 2.06956 2.07062 2.67455 2.68190 2.67305 2.07473 2.66673 2.07277 2.67026 2.07074 2.67520 2.07101 2.07062 1.90950 1.93859 2.14212 2.20247 1.97488 1.95872 1.91528 1.98651 1.92120 1.91142 1.78300 1.96140 1.89485 1.99546 1.89171 1.87622 1.89241 1.92850 1.87579 1.90879 2.28353 2.09081 2.17757 2.21809 1.88752 1.95581 1.94734 1.87275 1.92221 1.89495 1.86720 1.90672 2.24683 2.12960 1.91527 1.92314 1.94213 1.89930 1.89472 1.88844 1.98450 1.89698 1.83855 1.93107 1.91842 1.89013 2.07979 2.10595 2.09744 1.92061 1.91287 1.94046 1.90093 1.90545 1.88276 1.91914 1.94945 1.89949 1.90190 1.90844 1.88480 2.05230 2.12582 2.10497 1.94257 1.91453 1.84086 1.90905 1.94021 1.91568 1.94018 1.84122 1.91353 1.94221 1.91004 1.91566 2.09999 2.09307 2.09012 2.11388 2.08104 2.08827 2.11436 2.09033 2.07842 2.10480 2.08919 2.08917 2.10167 2.08118 2.10021 2.09472 2.09340 2.09507 2.09789 2.09221 2.09304 2.08885 2.09676 2.09756 -1.00795 1.10719 -3.11399 1.01165 3.11901 -1.10251 -3.12741 0.01721 0.01297 -3.12558 -0.01348 3.13762 3.12937 -0.00272 -1.74988 2.37419 0.35173 1.39032 -0.76879 -2.79125 -1.32898 0.83576 2.87570 2.77506 -1.34339 0.69656 3.07533 0.98533 -1.09454 -1.00538 -3.09538 1.10794 -3.06202 1.10738 -0.97198 1.00954 -1.10425 3.09958 -0.98215 -3.09497 1.16560 1.00722 -1.10560 -3.12822 3.08921 0.97639 -1.04623 2.07621 -1.07779 0.00596 3.13514 -2.02151 1.10767 1.01494 -2.12978 3.13092 -0.01379 -1.07712 2.06135 -1.07833 1.01275 3.10746 2.97889 -1.21323 0.88149 1.01982 3.11090 -1.07757 3.13906 0.96035 -1.07875 -1.03169 3.07279 1.03368 1.01985 -1.15885 3.08523 0.00383 3.13668 -3.12694 0.00590 -3.13047 0.01032 -0.00237 3.13842 3.12564 -0.03086 -0.00536 3.12132 -2.02645 1.12893 0.11403 -3.01378 2.20072 -0.92709 -0.00140 -3.14083 3.14099 0.00156 1.01567 -1.10268 3.06225 3.11290 0.99456 -1.12370 -1.11850 3.04634 0.92808 -1.02311 -3.06990 1.09309 1.11897 -0.92781 -3.04801 -3.10770 1.12870 -0.99150 0.00147 3.13934 -3.12540 0.01247 0.00186 -3.13599 3.14130 0.00344 -3.13329 0.00114 -0.00539 3.12904 3.13491 0.01042 0.00681 -3.11768 -0.00040 3.14151 -3.13483 0.00708 -0.00247 -3.13488 3.12184 -0.01057 0.00481 3.14156 -3.13710 -0.00035 -0.00339 -3.14013 3.12902 -0.00773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.007672 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.765647e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 8 17 18 8 10 12 9 14 15 6 7 8 11 9 27 28 10 13 29 30 16 31 32 33 21 34 35 19 36 17 37 38 18 39 40 20 41 42 43 44 45 20 46 47 22 23 24 48 25 49 26 50 26 51 52 1.262 1.4722 1.4733 1.4062 1.4221 1.4738 1.4849 1.4864 1.4869 1.5605 1.5262 1.5542 1.5545 1.5429 1.1056 1.1076 1.422 1.4019 1.1185 1.1067 1.4069 1.1042 1.105 1.1042 1.5276 1.1056 1.106 1.4208 1.0962 1.5379 1.1056 1.1203 1.537 1.1197 1.1067 1.4181 1.0941 1.1115 1.1027 1.1027 1.1114 1.4144 1.0952 1.0957 1.4153 1.4192 1.4145 1.0979 1.4112 1.0969 1.4131 1.0958 1.4156 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 8 8 10 9 9 14 6 6 6 7 7 8 5 5 5 9 9 27 5 5 10 1 1 3 4 4 4 6 6 29 3 3 7 5 5 5 31 31 32 3 3 3 21 21 34 7 7 19 4 4 4 17 17 37 4 4 4 18 18 39 10 10 20 2 2 2 14 14 42 2 2 2 15 15 44 13 13 20 16 16 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 10 12 12 14 15 15 7 8 11 8 11 11 9 27 28 27 28 28 10 13 13 3 5 5 6 29 30 29 30 30 7 16 16 31 32 33 32 33 33 21 34 35 34 35 35 19 36 36 17 37 38 37 38 38 18 39 40 39 40 40 20 41 41 14 42 43 42 43 43 15 44 45 44 45 45 20 46 46 19 47 47 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 109.4087 111.073 122.7288 126.1982 113.1511 112.2397 109.743 113.8204 110.0612 109.5186 102.1575 112.3838 108.5742 114.3348 108.3802 107.5086 108.4255 110.4923 107.4729 109.3665 130.8361 119.7938 124.7645 127.087 108.1483 112.0497 111.5766 107.3044 110.1359 108.5784 106.9798 109.2464 128.734 122.0174 109.7394 110.1884 111.2758 108.8216 108.5576 108.1984 113.6998 108.6881 105.3414 110.642 109.9172 108.3019 119.1639 120.6611 120.1749 110.0408 109.5982 111.181 108.9203 109.1733 107.8716 109.9534 111.6992 108.8334 108.9714 109.3443 107.9923 117.5877 121.7995 120.6073 111.2978 109.695 105.4729 109.3788 111.1677 109.7633 111.1658 105.4941 109.6373 111.2794 109.4353 109.7603 120.32 119.9245 119.7554 121.1164 119.2339 119.6493 121.1449 119.7673 119.0833 120.5973 119.6996 119.7019 120.417 119.2416 120.3342 120.0181 119.9435 120.0383 120.2006 119.8742 119.9231 119.6823 120.1364 120.1807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 18 18 18 17 17 17 10 10 12 12 8 8 12 12 8 8 8 10 10 10 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 7 7 7 8 8 8 11 11 11 6 6 8 8 11 11 6 6 7 7 11 11 6 6 6 7 7 7 8 8 8 5 5 5 27 27 27 28 28 28 5 5 13 13 5 5 10 10 3 3 7 7 3 3 34 34 35 35 7 7 36 36 4 4 4 37 37 37 38 38 38 4 4 4 39 39 39 40 40 40 10 10 41 41 13 13 46 46 12 12 23 23 12 12 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 17 17 17 18 18 18 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 21 21 21 21 21 21 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 14 42 43 15 44 45 1 5 1 5 7 16 7 16 21 34 35 21 34 35 6 29 30 6 29 30 17 37 38 17 37 38 18 39 40 18 39 40 9 27 28 9 27 28 9 27 28 10 13 10 13 10 13 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 4 29 30 4 29 30 4 29 30 3 16 3 16 19 36 19 36 20 41 20 41 22 23 22 23 22 23 20 46 20 46 2 42 43 2 42 43 2 42 43 2 44 45 2 44 45 2 44 45 19 47 19 47 16 47 16 47 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 -57.7506 63.4346 -178.4182 57.9628 178.7053 -63.1685 -179.2014 0.9648 0.7529 -179.0808 -0.7569 179.7803 179.2906 -0.1722 -100.2503 136.0456 20.1617 79.697 -44.0072 -159.891 -76.2306 47.7957 164.6763 158.8967 -77.077 39.8036 176.1768 56.4242 -62.7406 -57.6094 -177.362 63.4731 -175.4271 63.4614 -55.6808 57.8435 -63.268 177.5898 -56.2734 -177.3249 66.7889 57.6991 -63.3524 -179.2385 176.9894 55.9379 -59.9483 118.9311 -61.7793 0.3322 179.6218 -115.8429 63.4468 58.168 -122.0032 179.3992 -0.772 -61.6968 118.132 -61.7618 58.0493 178.0672 170.6919 -69.497 50.5209 58.4406 178.2517 -61.7304 179.8391 55.0118 -61.8208 -59.1345 176.0383 59.2057 58.4055 -66.4218 176.7456 0.2169 179.7226 -179.1638 0.3419 -179.3654 0.5865 -0.1376 179.8142 179.0921 -1.7642 -0.3097 178.834 -116.0286 64.7528 6.6072 -172.6113 126.1722 -53.0463 -0.0805 -179.9575 179.9674 0.0904 58.193 -63.177 175.4519 178.3566 56.9866 -64.3846 -64.0851 174.5449 53.1738 -58.6158 -175.8883 62.6339 64.1185 -53.1539 -174.6317 -178.0508 64.6767 -56.8011 0.0844 179.8717 -179.07 0.7172 0.1081 -179.6782 179.9853 0.199 -179.5333 0.0551 -0.3095 179.2789 179.6263 0.5982 0.3916 -178.6365 -0.0218 179.9952 -179.6102 0.4067 -0.143 -179.6138 178.8745 -0.5964 0.274 179.9982 -179.743 -0.0187 -0.1921 -179.9162 179.2784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 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-0.01081 -0.02662 -0.01710 -0.01031 -0.04816 -0.09758 -0.01434 -0.00098 0.01657 0.02786 0.01910 0.00081 -0.00591 -0.03016 0.00137 0.06941 0.01891 0.01853 0.01500 0.00482 0.00318 -0.00071 -0.01662 0.02285 0.01660 0.02479 -0.04652 -0.01419 -0.01371 -0.00646 -0.02078 0.02153 -0.03536 0.03538 0.01561 -0.00606 -0.03480 -0.04145 -0.03675 0.00706 0.00452 0.03967 0.03009 -0.09717 -0.08430 0.01092 0.01885 -0.02707 0.07674 -0.05652 0.00419 0.02182 -0.00004 -0.08337 0.02344 -0.02903 0.03417 0.01245 0.04185 0.03147 -0.00297 -0.00007 0.01895 -0.01155 -0.03000 0.03910 0.04499 0.01733 0.02166 0.14883 0.04100 0.08653 -0.07019 0.00103 0.02778 -0.00363 -0.01717 0.06693 -0.05067 -0.01486 0.01203 0.05741 0.00026 -0.02921 0.00538 0.06312 0.28079 0.01881 0.08447 -0.19429 -0.23038 0.32946 0.46188 0.55067 -0.30643 -0.07835 0.00117 -0.23716 -0.41385 0.25614 -0.09697 -0.32756 -0.30138 0.00153 0.15042 -0.46902 -0.02347 -0.31633 0.31374 -0.31060 0.21932 0.03169 0.10890 -0.15690 0.41685 -0.46454 -0.01562 -0.08814 -0.17012 -0.00296 -0.00421 0.02022 -0.00787 -0.00085 -0.00208 0.00930 0.00703 0.00352 -0.00262 -0.00079 -0.00273 0.00816 0.00086 0.00051 0.00041 -0.00017 0.00013 -0.00036 0.00027 -0.00030 0.00003 0.01267 0.00024 -0.00137 -0.00135 -0.00003 0.00007 -0.00001 -0.00001 -0.00013 -0.00003 0.00000 0.00006 0.00091 -0.00003 0.00015 0.00000 -0.00081 -0.00010 0.00000 0.00002 -0.00004 -0.00014 0.00005 0.00258 0.00005 0.00250 -0.00009 0.00102 -0.00002 -0.00038 -0.00005 0.00008 -0.00280 0.00018 -0.00197 0.00095 -0.00594 -0.00433 0.00049 0.00112 0.00004 0.00029 0.00060 -0.00381 -0.00268 -0.00810 0.00092 0.00425 0.00227 0.00294 -0.00199 -0.00155 -0.00756 -0.00593 0.00748 -0.00194 -0.04498 -0.03417 -0.00275 -0.02282 -0.03034 0.05248 -0.02819 -0.00177 0.00345 0.00236 -0.00017 0.01172 -0.02234 -0.00999 0.07120 -0.07262 0.02461 0.00424 -0.02361 0.05492 0.02182 0.04759 0.04665 -0.01479 0.01170 -0.01707 0.01985 -0.03220 0.03709 0.03706 0.13889 0.01235 0.02758 0.00545 -0.01187 0.03048 0.00127 -0.00208 -0.00161 0.00555 0.00575 0.00005 -0.00843 -0.00235 -0.00651 0.00052 -0.00411 0.00720 -0.02271 0.12756 -0.28779 0.10227 -0.03675 0.08233 0.28625 0.32137 -0.01804 0.32489 0.09914 0.22503 0.21121 -0.31003 -0.33659 -0.05344 0.14531 0.23105 0.08251 -0.28974 -0.24237 0.04491 -0.54784 0.19177 0.20113 0.10149 0.05049 0.04797 -0.01181 0.01720 -0.07920 0.13494 -0.20662 -0.03399 0.00439 0.08078 -0.18820 -0.21030 -0.12645 0.21929 -0.18813 0.19830 0.09382 0.99000 -0.51512 0.05883 -0.39421 -0.17934 -0.12765 0.02248 -0.03800 0.04185 0.35547 0.00541 -0.00731 -0.20185 -0.27394 0.15561 -0.11954 0.13098 -0.14432 -0.28262 -0.01533 -0.13431 -0.29337 -0.25553 -0.59416 -0.08431 0.67703 -0.82999 -0.59477 -1.51530 -2.18974 -0.65474 -0.03510 0.20454 0.30077 0.26728 -0.06531 0.07652 -0.39163 -0.04171 0.85121 0.16828 0.21527 0.27261 0.01907 0.10729 -0.19273 -0.18001 -0.01200 -0.14960 0.00067 -0.16774 0.13961 -0.22136 -0.04299 -0.09147 0.21093 -0.09396 -0.05747 -0.13361 0.52203 -0.58355 -0.63077 -0.75357 0.92683 -0.19884 1.06382 0.73246 -1.29777 -2.61802 -0.95693 -0.13978 -1.17404 -0.34921 -0.58176 -0.21377 0.11727 -0.47921 -0.52485 0.14810 -0.25171 0.44136 0.20057 0.69660 0.29841 0.00469 -0.04448 0.06110 0.00671 0.00215 0.20777 -0.10390 0.05603 -0.03970 -0.35307 -0.13550 -0.73638 0.16837 -0.28806 -0.45857 -0.39091 -0.23247 0.07281 0.24772 0.16651 0.21295 0.27488 0.44262 0.52840 -0.01651 -0.43807 -0.98648 -0.14507 -0.24234 0.63219 0.44980 -0.82000 -1.21310 -1.38046 0.76567 0.20006 -0.01406 0.65870 1.08234 -0.84180 0.41132 1.21639 1.09988 0.05540 -0.41057 1.87006 -0.15694 1.02937 -1.31200 0.95025 -0.82284 -0.08318 -0.74631 0.62032 -1.05119 1.62895 0.14751 0.28103 0.55919 0.02253 0.05973 -0.09167 0.03879 0.00701 0.02001 -0.09310 -0.07066 -0.03849 0.02563 0.01020 0.02745 -0.06613 -0.00772 -0.00200 0.00566 0.05388 -0.00435 0.01634 -0.00286 0.00280 0.00273 -0.03364 0.00440 0.00523 0.00638 0.00047 0.00337 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 2.0099 -1.1210 -1.9686 3.0284 -158.7142 -141.6536 -159.6804 8.1972 -10.2834 1.6756 -5.3648 11.6958 -6.3310 8.1972 -10.2834 1.6756 110.2817 42.8290 -47.7856 -15.7427 -60.3986 28.1407 35.8515 -5.8106 -2.1923 -12.2132 -6633.1144 -4303.2843 -1880.6350 187.7391 -225.4329 41.5554 17.3927 -79.0742 65.1900 -1878.8428 -1360.9014 -960.4817 76.0343 -12.7064 34.4563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:11,26,24,25,19,20,22,23,13,16,6,9,14,15,17,18,12,21,7,10,8,5,4,3,1,2/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,25.1/rA:52O1ONNCCC3C3CC3CCC3CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s4s6;s3s7;s5;s3;s7;s4;s4;s10;s2s14;s2s15;s13;s16s19;s12;s21;s21;s22;s23;s24s25;s6;s6;s9;s9;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2260881 0.1510536 0.1159356 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= 303 303 303 303 305 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 18806 LenP2D= 57890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 302 302 302 303 304 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.93870304975 -1111.95995467582 -0.021251626069 -1112.22894661779 -0.268991941969 -1112.18476633835 0.044180279431 -1112.37038111373 -0.185614775380 -1112.38791487677 -0.017533763032 -1112.38900159940 -0.001086722638 -1112.38915008070 -0.000148481300 -1112.38916157166 -0.000011490954 -1112.38917918074 -0.000017609085 -1112.38918724857 -0.000008067823 -1112.38918443918 0.000002809386 -1112.38918799170 -0.000003552523 -1112.38918812795 -0.000000136251 -1112.38918813166 -0.000000003701 -1112.38918813188 -0.000000000228 -1112.38918813200 -0.000000000116 -1112.38918813201 -0.000000000014 -1112.38918813 18 1.108514249578e+03 -7.362319265461e+03 2.755062246659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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. 7.90744792e-01 -4.41021795e-01 -7.74488703e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006628532 0.027463434 0.044534723 -0.020880034 0.008320806 -0.025256108 0.003691091 -0.003963537 0.005087994 -0.003349382 0.000571210 0.008840426 0.007299580 -0.002422069 -0.001338053 0.004847789 0.000731407 0.002631368 -0.010952313 -0.005996534 0.007131405 -0.005523383 -0.026076309 -0.035041012 -0.007979257 0.001390572 0.009058352 -0.000187992 0.003190646 0.003522106 0.002264895 -0.005179994 0.007128963 0.010048836 0.006905909 0.013304696 -0.004677388 -0.002221993 0.003291631 -0.014981969 0.004524242 0.008103994 -0.006028984 0.004864510 0.009162743 0.012117194 0.002056713 -0.006967858 -0.000404595 -0.012175912 -0.000943395 0.011109208 0.011279846 0.000002022 0.001079906 -0.006179006 -0.014670933 -0.002228551 -0.006939897 -0.007991005 0.009700259 -0.020951437 0.005205386 0.002940023 0.005730395 -0.014427944 -0.005305878 0.009652464 0.012245643 0.000893954 0.002911091 -0.012077251 -0.005031493 0.008249379 0.007584521 -0.003504702 0.012050654 -0.004947921 -0.000364787 0.002418807 0.004342274 -0.004263613 -0.003626093 -0.003684802 0.007008056 -0.005640611 -0.012467327 0.004316117 0.003664002 0.003490734 -0.002013900 0.003347209 0.004971201 -0.004338790 -0.003430002 -0.003374170 0.004912248 -0.002598916 -0.000736776 0.001447889 -0.004661827 -0.005325606 -0.000875679 -0.000873302 0.006294082 -0.006317823 -0.004051985 0.001880407 0.004734953 -0.005661465 0.005144893 0.001980273 -0.004499990 -0.013642091 0.003442992 0.000656237 -0.013902913 0.005847609 0.002033451 0.004107947 0.006181604 0.005320273 -0.000533899 0.000755063 -0.000438202 0.011475204 -0.004132618 -0.001575050 -0.005241090 -0.001954605 0.003800006 -0.005420169 0.001014207 0.000752900 0.011262753 -0.001738902 -0.003603957 -0.004633793 0.002873483 -0.000438416 -0.005239643 0.002526936 -0.007049501 -0.003022967 -0.000118287 -0.004326651 0.005735436 0.000737732 0.001662297 -0.006455941 -0.001913236 0.004749990 0.004165974 -0.001332268 0.006284204 -0.002364211 0.044534723 0.008709953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1112.41277103154 -1112.41277197539 -0.000000943843 -1112.41276170834 0.000010267042 -1112.41276536323 -0.000003654886 -1112.41276294763 0.000002415597 -1112.41276837621 -0.000005428582 -1112.41276884856 -0.000000472351 -1112.41276885381 -0.000000005246 -1112.41276885403 -0.000000000218 -1112.41276885412 -0.000000000096 -1112.41276885402 0.000000000101 -1112.41276885 11 1.106764926276e+03 -7.242117962190e+03 2.696026464062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753590 -18.746252 -14.050928 -13.990295 -10.002095 -9.953684 -9.949000 -9.935088 -9.934926 -9.934157 -9.923649 -9.918125 -9.917506 -9.917255 -9.916669 -9.915343 -9.914373 -9.914368 -9.914275 -9.913663 -9.912736 -9.912403 -9.909343 -9.909296 -9.900905 -9.895238 -0.960319 -0.926921 -0.889632 -0.836070 -0.791636 -0.778269 -0.752549 -0.712310 -0.694123 -0.684767 -0.681309 -0.676439 -0.663769 -0.642625 -0.615178 -0.591077 -0.581804 -0.562899 -0.553067 -0.549634 -0.538335 -0.522257 -0.508127 -0.498644 -0.474647 -0.459273 -0.454587 -0.445701 -0.426553 -0.421230 -0.416048 -0.414846 -0.413506 -0.409864 -0.408262 -0.404203 -0.393588 -0.390161 -0.381851 -0.378554 -0.375687 -0.367072 -0.362594 -0.354359 -0.352527 -0.345419 -0.340957 -0.334725 -0.330601 -0.326656 -0.322308 -0.321314 -0.316241 -0.312892 -0.310103 -0.304556 -0.299512 -0.291015 -0.288157 -0.268908 -0.251750 -0.233815 -0.230828 -0.230168 -0.212798 -0.198232 -0.193923 -0.165246 -0.055110 -0.046719 -0.045311 -0.043554 -0.014360 0.054353 0.068264 0.071075 0.077993 0.083216 0.089076 0.091613 0.095342 0.096611 0.104715 0.107753 0.111238 0.114922 0.119935 0.123088 0.127983 0.130064 0.132900 0.134504 0.138670 0.144556 0.146941 0.151583 0.153327 0.158280 0.161817 0.165907 0.168902 0.170603 0.174506 0.179891 0.181818 0.183955 0.187001 0.191542 0.195525 0.201490 0.207419 0.210522 0.213802 0.217950 0.218804 0.224557 0.233031 0.238218 0.239837 0.243388 0.249086 0.254048 0.257322 0.266544 0.269218 0.273272 0.282395 0.287143 0.295579 0.299103 0.302899 0.309352 0.311401 0.316748 0.322897 0.323883 0.328861 0.333079 0.341359 0.343879 0.350350 0.351878 0.357825 0.360687 0.367446 0.372761 0.377313 0.378321 0.380436 0.382529 0.387328 0.389376 0.391993 0.394109 0.399954 0.405534 0.406449 0.414878 0.419816 0.423954 0.429933 0.435661 0.446356 0.449719 0.456272 0.460282 0.464551 0.471180 0.477293 0.479646 0.490127 0.498668 0.501199 0.509763 0.516947 0.526392 0.531811 0.536816 0.561129 0.572772 0.586296 0.597590 0.601840 0.608042 0.622113 0.626358 0.631193 0.646302 0.659513 0.667101 0.669315 0.687263 0.691406 0.704949 0.716031 0.720296 0.734211 0.739113 0.772977 0.780327 0.810238 0.827303 0.838232 0.857338 0.871313 0.876060 0.882708 0.885814 0.904963 0.908422 0.915633 0.921369 0.942720 0.948193 0.952573 0.960254 0.969569 0.983771 0.992173 0.996262 1.006080 1.014969 1.021092 1.029328 1.047033 1.056540 1.073264 1.081186 1.083561 1.100874 1.106518 1.113418 1.120027 1.131486 1.142325 1.143370 1.161590 1.166320 1.173216 1.180492 1.203573 1.208894 1.217025 1.227895 1.258003 1.273062 1.288027 1.323038 1.329533 1.341346 1.363052 1.398883 1.434135 1.476897 1.507481 1.511981 1.574477 1.592439 1.713337 1.789792 22.300175 22.330882 22.468851 22.500064 22.524214 22.541690 22.552522 22.557479 22.585062 22.593406 22.609077 22.618058 22.631045 22.650324 22.658107 22.671321 22.673952 22.680544 22.698183 22.744987 22.775285 22.797412 31.536457 31.565429 41.528060 41.591267 29.118347 29.116962 22.043947 22.049239 15.955297 15.953477 15.957009 15.958486 15.956672 15.958427 15.955413 15.957275 15.957428 15.952206 15.957370 15.954508 15.954802 15.954962 15.956185 15.955894 15.956009 15.955998 15.954512 15.956141 15.956566 15.956135 2.382498 2.391960 2.103502 1.815260 1.489795 1.541979 1.463846 1.541190 1.498342 1.589408 1.602694 1.667489 1.568693 1.616371 1.579488 1.579165 1.543755 1.561791 1.466938 1.507420 1.567303 1.454353 1.362501 1.323105 1.120436 1.185908 1.285905 1.169472 1.279001 1.258221 1.364030 1.229961 1.264536 1.362028 1.293657 1.240294 1.332315 1.228965 1.294459 1.227120 1.375318 1.525612 1.219007 1.451602 1.480845 1.240675 1.378436 1.332401 1.167093 1.383357 1.339463 1.252321 1.365680 1.393258 1.212418 1.368967 1.426977 1.455464 1.361057 1.495365 2.023568 1.149270 1.185200 1.255861 2.244656 2.219719 1.680266 1.684181 1.727171 1.483582 1.437338 1.426972 1.833162 1.880701 1.154175 1.170812 1.532117 1.299031 1.382995 1.269716 1.362176 1.609311 1.350686 1.403566 1.346878 1.420843 1.213106 1.242816 1.169206 1.291257 1.173185 1.295061 1.133824 1.345198 1.286292 1.332683 1.426154 1.357684 1.371920 1.330341 1.343600 1.312461 1.421533 1.433569 1.410548 1.731680 1.398552 1.297037 1.470618 1.498233 1.137169 1.412054 1.304648 1.160003 1.252994 1.386014 1.471573 1.592668 1.443703 1.574793 1.421001 1.409374 1.441025 1.351384 1.424900 1.365027 1.364083 1.539033 1.574256 1.678811 1.610057 1.796564 1.858431 1.826702 1.842141 1.827859 1.949311 1.757702 2.088076 1.691640 1.649866 1.750840 1.665307 1.693024 1.981789 2.063125 1.810073 1.822920 1.834245 1.900981 1.906648 1.714147 1.781861 1.876381 2.097140 1.752744 2.162732 2.112613 2.021848 2.033488 2.124212 1.966015 1.970620 1.912268 2.014627 1.942081 2.005087 1.878136 1.947121 2.140886 2.038959 2.132282 2.074699 2.452557 2.023192 2.087426 2.215421 2.215659 1.948646 2.042412 2.258808 2.145563 2.250342 2.481931 2.761747 2.775129 2.138596 1.932789 2.138597 1.960744 2.054569 2.199096 2.325005 2.518601 2.682301 2.388612 2.437255 2.442133 2.425407 2.465968 2.483780 2.463535 2.639666 2.680860 2.704614 2.875883 2.840656 2.868428 2.867022 2.898764 2.928409 2.957301 2.896678 2.894870 2.968855 2.923275 2.876971 2.921529 2.990372 2.950252 2.985524 2.784232 2.873379 2.914756 2.932868 2.835318 2.805539 2.734466 2.868316 2.696497 2.689472 2.667160 2.626522 2.730045 2.703143 2.759995 2.669296 2.695504 2.633518 2.638448 2.756434 2.755564 2.905177 2.837969 2.640647 2.674236 2.767850 2.942821 2.827385 2.910431 2.962891 3.119744 3.223251 3.033836 3.071478 3.071413 3.621101 4.111440 5.173443 5.208470 57.408704 57.407275 57.402631 57.401786 57.410113 57.409890 57.406183 57.412022 57.405304 57.387145 57.399671 57.391869 57.401121 57.387303 57.389489 57.394340 57.396402 57.397211 57.399415 57.398780 57.382696 57.387356 80.072806 80.071017 105.847443 105.840139 1.106764926276D+03 PT13302.300S Thu May 4 18:11:55 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13244 0.85921 0.97042 0.84200 1.21812 1.11862 1.07175 0.40527 0.34875 0.23017 1.13229 0.85948 0.94189 0.87944 1.22869 1.01326 1.20879 0.39336 0.17398 0.39259 1.15914 0.83092 0.82262 0.71018 1.03494 1.07224 1.00487 0.15806 0.26960 0.08764 1.15937 0.83082 0.83036 0.76364 0.92911 0.91292 1.18346 0.07706 0.03697 0.33632 1.17423 0.81374 0.71722 0.57868 0.88381 0.87460 0.87273 0.01801 0.02945 -0.04552 1.17424 0.81405 0.72359 0.65866 0.86238 0.89379 0.93007 0.12046 0.10036 0.19625 1.17426 0.81376 0.74809 0.39659 0.87547 0.86210 0.90087 -0.06219 0.05855 -0.08623 1.17448 0.81384 0.78561 0.28193 0.84083 0.82353 0.84346 0.16463 0.13734 0.10874 1.17426 0.81405 0.73037 0.65267 0.82889 0.89913 0.93793 0.05453 0.08574 0.19738 1.17428 0.81378 0.76466 0.29983 0.91438 0.83412 0.87652 0.02092 0.08970 -0.04998 1.17421 0.81420 0.72519 0.71373 0.93341 0.88191 0.91081 0.24716 0.16542 0.19656 1.17417 0.81415 0.72638 0.73494 0.84399 0.86799 0.98442 0.13563 0.08929 0.28297 1.17431 0.81399 0.75035 0.53879 0.89311 0.84893 0.90496 0.23255 0.19661 0.08537 1.17425 0.81416 0.73349 0.60172 0.85863 0.88934 0.92130 0.04546 0.13441 0.17591 1.17427 0.81414 0.73445 0.59787 0.91243 0.83846 0.91272 0.10032 0.09273 0.18921 1.17426 0.81402 0.74771 0.50300 0.89953 0.86886 0.89854 0.19443 0.17140 0.06059 1.17433 0.81413 0.74416 0.60384 0.92450 0.78287 0.91257 0.13542 0.08024 0.17935 1.17433 0.81414 0.74466 0.59761 0.82612 0.86318 0.93112 0.07713 0.12743 0.18324 1.17435 0.81412 0.75177 0.52158 0.87314 0.84890 0.90754 0.07236 0.19842 0.10034 1.17438 0.81408 0.75327 0.54529 0.87548 0.83078 0.91462 0.07941 0.12142 0.14779 1.17434 0.81393 0.75884 0.32886 0.79796 0.89385 0.92625 0.15865 -0.13910 -0.23406 1.17434 0.81399 0.75413 0.52344 0.79042 0.92338 0.92835 0.24708 0.11824 0.09550 1.17435 0.81400 0.75377 0.54332 0.77805 0.91240 0.94927 0.21290 0.04218 0.22429 1.17438 0.81410 0.75615 0.50810 0.77489 0.91012 0.94067 0.21159 0.00230 0.15427 1.17438 0.81410 0.75613 0.51141 0.77502 0.92300 0.92709 0.23736 0.09455 0.02924 1.17438 0.81413 0.75588 0.52017 0.77797 0.92845 0.91893 0.21748 0.14302 -0.00779 0.51206 0.24039 0.52163 0.26288 0.52038 0.27227 0.52121 0.22880 0.51169 0.24349 0.51437 0.26871 0.51371 0.25484 0.51699 0.24811 0.51258 0.23092 0.52115 0.23114 0.52177 0.26988 0.51762 0.28668 0.51803 0.28852 0.51760 0.26172 0.52252 0.24021 0.51854 0.28662 0.52049 0.26519 0.52033 0.26472 0.51874 0.28576 0.52001 0.24897 0.52001 0.24930 0.52316 0.25250 0.51731 0.21237 0.52075 0.24702 0.52038 0.24441 0.52038 0.24374 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.196749 -0.223760 -0.150205 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13251 0.85916 0.97256 0.85779 1.21874 1.10397 1.05696 0.42022 0.35686 0.25613 1.13243 0.85935 0.95007 0.90137 1.21216 0.97088 1.21743 0.40860 0.18693 0.40753 1.15920 0.83092 0.82238 0.72928 1.02420 1.06315 0.99663 0.17090 0.28042 0.11876 1.15942 0.83085 0.82984 0.76923 0.92550 0.89554 1.18283 0.09869 0.04669 0.35522 1.17431 0.81377 0.71558 0.60800 0.87194 0.86346 0.86345 0.02455 0.02962 -0.04453 1.17431 0.81408 0.72420 0.65775 0.84334 0.88724 0.92322 0.11827 0.10111 0.19530 1.17432 0.81383 0.74682 0.43556 0.86564 0.85539 0.89009 -0.06071 0.06023 -0.08355 1.17456 0.81388 0.78595 0.30345 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0.13882 1.17441 0.81399 0.75778 0.37270 0.86062 0.86824 0.85139 -0.07134 -0.09121 -0.05449 1.17440 0.81406 0.75246 0.55347 0.86217 0.89773 0.85114 0.21692 0.15369 0.15228 1.17439 0.81402 0.75307 0.56372 0.85552 0.88707 0.87084 0.18175 0.04441 0.21835 1.17442 0.81415 0.75601 0.52152 0.85663 0.88384 0.86283 0.13208 0.03103 0.19202 1.17442 0.81413 0.75549 0.52585 0.85818 0.89610 0.84942 0.17560 0.09335 0.08650 1.17442 0.81417 0.75588 0.53634 0.84532 0.90391 0.85195 0.08513 0.15597 0.11723 0.50908 0.25166 0.51528 0.28233 0.51117 0.28616 0.51681 0.26365 0.50788 0.24783 0.51057 0.27565 0.51014 0.26103 0.51309 0.25760 0.50495 0.23289 0.51592 0.24433 0.51560 0.28346 0.50881 0.29887 0.50943 0.29967 0.51380 0.27650 0.51520 0.24429 0.51200 0.29545 0.51595 0.27171 0.51595 0.27211 0.51200 0.29468 0.51566 0.25745 0.51567 0.25885 0.51631 0.26133 0.51337 0.22597 0.51594 0.25686 0.51589 0.25677 0.51568 0.25348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.234886 -0.246747 -0.195848 -0.093801 0.079861 -0.438802 0.302387 0.056369 -0.347019 0.244062 -0.729871 -0.605048 -0.428317 -0.335216 -0.347198 -0.329017 -0.325240 -0.320541 -0.256232 -0.228670 0.517901 -0.428322 -0.363136 -0.224530 -0.229042 -0.240323 0.239262 0.202393 0.202664 0.219532 0.244285 0.213779 0.228831 0.229309 0.262162 0.239743 0.200941 0.192317 0.190901 0.209700 0.240511 0.192551 0.212340 0.211940 0.193313 0.226883 0.225476 0.222360 0.260656 0.227199 0.227344 0.230835 0.00000 8.41684680e-01 -5.45474003e-01 -8.95359799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1393 -1.3865 -2.2758 3.4173 -158.0123 -142.7317 -161.7255 9.4462 -11.4264 0.6645 -3.8558 11.4248 -7.5690 9.4462 -11.4264 0.6645 158.2963 34.1109 -44.0248 -14.3135 -61.9010 5.5227 23.3563 -13.7139 -10.8038 -27.7319 -7775.9655 -4364.1666 -1878.8872 322.2513 -41.0453 15.7390 9.1097 129.7760 108.9776 -2059.7980 -1482.7145 -972.9307 53.1244 -10.7033 13.5817 0 -1112.4127689 4.327E-9 7.728E-6 -2.8666887,8.4940785,-5.6273898,7.0229862,-8.4952288,0.4940601 C01 [X(C22H26N2O2)] 0.8416847 -0.545474 -0.8953598 @ -0.000000564 -0.000015690 -0.000028646 0.000003782 -0.000000110 0.000004433 0.000004386 0.000005225 0.000035676 0.000003795 0.000004429 0.000008953 -0.000014098 0.000010976 -0.000006338 -0.000002035 -0.000002614 0.000001869 0.000000370 -0.000007502 0.000001504 0.000017377 0.000012067 0.000022671 -0.000000267 -0.000001702 0.000005005 -0.000000387 0.000006858 -0.000008508 0.000002191 -0.000001963 -0.000003300 -0.000015150 -0.000016080 -0.000030477 -0.000008076 -0.000002074 -0.000003849 -0.000001565 -0.000000441 0.000003080 -0.000001557 0.000001674 -0.000004472 -0.000006264 0.000002349 -0.000002247 0.000003116 0.000015518 0.000004123 0.000008600 0.000001339 0.000001148 -0.000010058 -0.000002282 0.000004328 0.000003245 0.000002655 -0.000004527 -0.000006188 0.000012875 -0.000000768 0.000009810 -0.000024969 0.000014576 -0.000004837 -0.000006465 -0.000014021 -0.000002533 0.000007792 -0.000005723 0.000006764 -0.000006461 0.000005574 0.000010545 -0.000008748 -0.000006290 -0.000003937 0.000002131 0.000002392 0.000004750 0.000001184 -0.000001950 -0.000003107 0.000005429 -0.000004715 0.000001124 -0.000005506 0.000005065 -0.000000233 -0.000000783 0.000000054 -0.000001190 0.000000605 0.000001915 -0.000001872 -0.000002809 -0.000001306 0.000004831 -0.000006306 -0.000003568 0.000012862 -0.000003484 -0.000002192 -0.000004430 0.000001372 -0.000001335 -0.000004002 0.000005769 0.000004726 -0.000002944 0.000003465 0.000003812 0.000000711 0.000000105 0.000001445 0.000003260 0.000001955 0.000002959 -0.000001908 -0.000007112 -0.000005844 -0.000002432 0.000005012 0.000001462 -0.000002617 0.000002175 0.000007021 0.000003421 0.000005183 0.000007924 0.000000850 0.000009721 0.000003176 -0.000006912 -0.000000323 -0.000001258 -0.000006966 -0.000002989 -0.000001722 -0.000003201 0.000000470 -0.000005764 0.000006930 0.000004434 0.000002631 0.000001341 -0.000002452 -0.000003735 0.000003503 -0.000001124 -0.000002405 0.000001769 -0.000002777 -0.000002564 324.24759999999975 AuxInfo=1/0/N:11,26,24,25,19,20,22,23,13,16,6,9,14,15,17,18,12,21,7,10,8,5,4,3,1,2/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,25.1/rA:52O1ONNCCC3C3CC3CCC3CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s4s6;s3s7;s5;s3;s7;s4;s4;s10;s2s14;s2s15;s13;s16s19;s12;s21;s21;s22;s23;s24s25;s6;s6;s9;s9;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000037003 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:11,26,24,25,19,20,22,23,13,16,6,9,14,15,17,18,12,21,7,10,8,5,4,3,1,2/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,25.1/rA:52O1ONNCCC3C3CC3CCC3CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s4s6;s3s7;s5;s3;s7;s4;s4;s10;s2s14;s2s15;s13;s16s19;s12;s21;s21;s22;s23;s24s25;s6;s6;s9;s9;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7856.inp" -scrdir="/scratch/" chk=000037003-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000042 0.094525 0.024006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.384780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2326.9138120568 312 728 312 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C22H26N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:11,26,24,25,19,20,22,23,13,16,6,9,14,15,17,18,12,21,7,10,8,5,4,3,1,2/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,25.1/rA:52O1ONNCCC3C3CC3CCC3CCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s4s6;s3s7;s5;s3;s7;s4;s4;s10;s2s14;s2s15;s13;s16s19;s12;s21;s21;s22;s23;s24s25;s6;s6;s9;s9;s11;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2260881 0.1510536 0.1159356 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= 110370 LenC2= 18806 LenP2D= 57890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 302 302 302 302 302 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.99157214927 -1111.95374293647 0.037829212801 -1112.24434003729 -0.290597100821 -1112.24275498158 0.001585055712 -1112.37526404400 -0.132509062414 -1112.41137876672 -0.036114722722 -1112.41255283915 -0.001174072438 -1112.41275004899 -0.000197209840 -1112.41275968880 -0.000009639803 -1112.41276571998 -0.000006031183 -1112.41277248468 -0.000006764704 -1112.41276998740 0.000002497286 -1112.41277346694 -0.000003479547 -1112.41277353248 -0.000000065534 -1112.41277353406 -0.000000001579 -1112.41277353446 -0.000000000407 -1112.41277353454 -0.000000000077 -1112.41277353 17 1.106764801563e+03 -7.242117917510e+03 2.696026530356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652348 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= 750000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 4.03D+02 6.78D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.13D+02 1.84D+00. 156 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 4.47D-01 4.78D-02. 156 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.34D-04 7.08D-04. 93 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.64D-08 1.36D-05. 5 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 4.84D-12 3.61D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 3.31D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.21D-14 Solved reduced A of dimension 725 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.739 10.960 256.522 -29.321 7.488 229.224 424.149 25.985 429.758 -82.010 29.665 477.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12541.800S Thu May 4 19:04:28 2017 -18.75359 -18.74626 -14.05094 -13.99028 -10.00209 -9.95368 -9.94901 -9.93509 -9.93492 -9.93415 -9.92367 -9.91812 -9.91750 -9.91725 -9.91666 -9.91534 -9.91438 -9.91437 -9.91427 -9.91367 -9.91274 -9.91241 -9.90936 -9.90929 -9.90090 -9.89524 -0.96032 -0.92692 -0.88964 -0.83606 -0.79163 -0.77827 -0.75254 -0.71231 -0.69412 -0.68476 -0.68132 -0.67644 -0.66377 -0.64263 -0.61517 -0.59107 -0.58180 -0.56290 -0.55307 -0.54963 -0.53834 -0.52226 -0.50812 -0.49864 -0.47465 -0.45927 -0.45458 -0.44570 -0.42656 -0.42123 -0.41605 -0.41485 -0.41350 -0.40986 -0.40826 -0.40420 -0.39359 -0.39016 -0.38185 -0.37856 -0.37569 -0.36707 -0.36259 -0.35436 -0.35252 -0.34542 -0.34096 -0.33472 -0.33060 -0.32665 -0.32231 -0.32131 -0.31624 -0.31289 -0.31010 -0.30456 -0.29951 -0.29101 -0.28815 -0.26891 -0.25175 -0.23382 -0.23083 -0.23018 -0.21280 -0.19823 -0.19392 -0.16524 -0.05511 -0.04672 -0.04531 -0.04356 -0.01436 0.05436 0.06826 0.07108 0.07799 0.08322 0.08908 0.09161 0.09535 0.09661 0.10471 0.10775 0.11124 0.11492 0.11993 0.12309 0.12798 0.13007 0.13290 0.13451 0.13867 0.14455 0.14694 0.15158 0.15332 0.15828 0.16181 0.16591 0.16890 0.17060 0.17451 0.17989 0.18182 0.18396 0.18701 0.19154 0.19553 0.20148 0.20742 0.21052 0.21380 0.21795 0.21880 0.22455 0.23303 0.23823 0.23984 0.24337 0.24909 0.25405 0.25732 0.26654 0.26922 0.27325 0.28238 0.28716 0.29555 0.29907 0.30290 0.30934 0.31141 0.31675 0.32290 0.32389 0.32886 0.33309 0.34135 0.34387 0.35035 0.35188 0.35784 0.36068 0.36743 0.37275 0.37731 0.37831 0.38045 0.38253 0.38734 0.38938 0.39199 0.39410 0.39993 0.40553 0.40645 0.41489 0.41980 0.42394 0.42991 0.43565 0.44632 0.44972 0.45625 0.46026 0.46454 0.47118 0.47726 0.47963 0.49011 0.49864 0.50119 0.50976 0.51695 0.52639 0.53180 0.53681 0.56111 0.57276 0.58630 0.59757 0.60183 0.60805 0.62211 0.62635 0.63119 0.64629 0.65945 0.66708 0.66931 0.68726 0.69139 0.70495 0.71602 0.72028 0.73421 0.73913 0.77299 0.78034 0.81025 0.82731 0.83823 0.85734 0.87132 0.87606 0.88271 0.88583 0.90496 0.90842 0.91563 0.92136 0.94272 0.94820 0.95256 0.96027 0.96957 0.98376 0.99218 0.99626 1.00606 1.01497 1.02110 1.02934 1.04702 1.05655 1.07327 1.08119 1.08358 1.10087 1.10652 1.11343 1.12003 1.13149 1.14232 1.14337 1.16159 1.16631 1.17322 1.18049 1.20358 1.20889 1.21699 1.22790 1.25801 1.27307 1.28803 1.32305 1.32953 1.34134 1.36304 1.39887 1.43414 1.47690 1.50749 1.51197 1.57448 1.59240 1.71334 1.78976 22.30017 22.33088 22.46885 22.50007 22.52421 22.54169 22.55252 22.55748 22.58507 22.59341 22.60907 22.61806 22.63104 22.65032 22.65811 22.67133 22.67394 22.68055 22.69819 22.74499 22.77528 22.79741 31.53645 31.56543 41.52806 41.59126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.234929 -0.246742 -0.195863 -0.093773 0.079679 -0.438750 0.302308 0.056605 -0.347079 0.243998 -0.729811 -0.605090 -0.428154 -0.335149 -0.347230 -0.329067 -0.325254 -0.320519 -0.256247 -0.228678 0.517803 -0.428287 -0.363044 -0.224536 -0.229042 -0.240327 0.239261 0.202403 0.202654 0.219533 0.244280 0.213782 0.228811 0.229324 0.262175 0.239723 0.200926 0.192325 0.190893 0.209704 0.240508 0.192537 0.212342 0.211935 0.193297 0.226895 0.225474 0.222351 0.260644 0.227205 0.227356 0.230840 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.234929 -0.246742 -0.195863 -0.093773 0.079679 0.002914 0.302308 0.056605 0.075107 0.243998 -0.042938 -0.113592 -0.188431 0.058102 0.053367 -0.088559 0.079625 0.084713 -0.029351 -0.003203 0.517803 -0.205937 -0.102400 0.002669 -0.001686 -0.009487 0.00000 9.06334791e-01 -4.94869499e-01 -8.61098122e-01 2.47739233e+02 1.09596457e+01 2.56521529e+02 -2.93211693e+01 7.48842558e+00 2.29224241e+02 -9.3382 -3.6443 -0.0005 -0.0001 0.0006 6.9538 9.4786 16.5099 22.4770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.1345 15.7766 21.5874 31.4421 43.5372 55.5913 71.4762 92.1495 120.5182 126.8462 162.8417 180.2201 186.0873 209.0007 211.4117 226.4638 231.6793 244.2381 263.2810 306.4735 316.8949 341.0352 358.6241 365.2256 386.9675 404.4394 409.1302 455.3558 458.3974 466.6774 479.7983 481.7216 543.8776 562.1378 579.4979 606.3028 616.6428 623.1494 636.0577 688.5198 706.0822 721.2844 747.4903 750.3570 756.7366 766.8047 771.5423 806.5848 813.3625 822.8026 838.9633 852.5666 856.8292 860.8311 898.2686 926.2669 933.2460 938.5611 975.3554 980.0389 982.3033 990.0109 995.5449 999.3768 1014.2527 1019.5322 1026.6171 1027.5900 1028.4909 1051.7146 1055.9142 1073.9562 1082.5774 1089.6115 1099.6896 1109.4125 1117.3286 1131.6862 1136.5986 1163.7994 1173.5170 1174.1804 1182.9896 1188.1096 1192.1154 1210.6462 1219.2508 1238.2993 1263.9783 1269.7642 1279.1939 1292.7263 1298.7991 1311.6225 1313.0100 1324.0865 1333.1412 1339.0422 1344.3158 1364.4770 1365.1010 1369.7266 1381.9208 1386.6175 1397.1048 1408.3509 1441.3179 1443.5177 1444.8938 1449.3715 1452.1609 1453.2066 1457.2001 1460.0352 1467.6839 1473.3973 1480.3442 1482.4598 1484.2609 1595.9933 1599.2254 1614.5658 1620.1233 1643.0821 2855.7494 2863.0795 2878.4831 2953.4477 2957.5566 2983.8587 2992.1289 2999.8316 3015.9649 3024.7852 3036.0433 3057.7254 3061.8145 3078.4378 3081.6866 3084.6019 3092.7616 3109.1879 3122.4264 3125.3874 3134.4666 3136.2981 3145.3204 3154.5130 3163.5115 3168.2184 3.1555 4.8408 4.7257 4.6806 4.5874 4.7295 4.0625 4.7992 4.6720 3.8060 3.8909 3.8831 2.3756 2.9220 1.6230 2.3493 1.8734 2.3327 3.9419 3.6618 2.5769 3.1515 3.0982 4.1486 2.1506 2.8199 2.7567 4.4040 3.7671 2.8056 7.1271 3.9907 5.2712 4.0771 3.2283 2.2036 5.8522 3.8978 4.0423 5.8153 1.9097 3.2173 2.1957 2.8157 1.3604 2.5355 3.5016 3.4011 3.3505 2.3736 1.6207 1.9002 1.5130 1.3620 2.3617 1.4654 1.4204 1.9698 1.3131 1.3940 2.6758 5.7925 1.9793 1.6692 3.2243 1.8640 2.1696 2.0843 2.2240 2.5223 2.3297 2.4319 2.8956 1.8852 2.0450 3.1839 1.9883 2.3722 2.8514 1.8784 1.0554 1.2468 1.9044 1.1194 1.0860 2.8876 1.6571 1.5138 1.4725 1.3352 1.6432 1.3489 1.2192 1.5124 1.7436 2.3649 1.2487 1.4350 1.2815 1.4119 1.5896 1.2684 1.2557 5.5457 1.3891 3.8859 1.0821 2.0949 1.0957 1.0974 1.8647 1.1450 1.0985 1.2345 1.1619 1.1080 1.1034 2.5608 2.2414 6.1198 7.3668 6.1132 7.5301 9.7073 1.0706 1.0695 1.0687 1.0663 1.0663 1.0345 1.0606 1.0590 1.0880 1.0891 1.0887 1.1038 1.1021 1.0963 1.0981 1.1004 1.1009 1.0885 1.0863 1.0868 1.0909 1.0892 1.0959 1.0940 1.1014 1.0997 0.0000 0.0007 0.0013 0.0027 0.0051 0.0086 0.0122 0.0240 0.0400 0.0361 0.0608 0.0743 0.0485 0.0752 0.0427 0.0710 0.0592 0.0820 0.1610 0.2026 0.1525 0.2160 0.2348 0.3260 0.1897 0.2718 0.2719 0.5380 0.4664 0.3600 0.9667 0.5456 0.9187 0.7591 0.6387 0.4773 1.3111 0.8918 0.9635 1.6243 0.5609 0.9862 0.7228 0.9340 0.4590 0.8784 1.2281 1.3037 1.3060 0.9468 0.6721 0.8138 0.6544 0.5946 1.1228 0.7408 0.7289 1.0224 0.7360 0.7889 1.5213 3.3450 1.1558 0.9822 1.9543 1.1416 1.3472 1.2967 1.3861 1.6438 1.5304 1.6526 1.9994 1.3187 1.4571 2.3088 1.4625 1.7900 2.1703 1.4990 0.8563 1.0128 1.5702 0.9310 0.9093 2.4936 1.4514 1.3676 1.3860 1.2684 1.5842 1.3281 1.2117 1.5330 1.7711 2.4429 1.3075 1.5160 1.3645 1.5487 1.7453 1.4021 1.4129 6.2823 1.5975 4.5411 1.3245 2.5720 1.3478 1.3582 2.3168 1.4247 1.3743 1.5505 1.4747 1.4172 1.4247 3.3158 2.9093 9.1843 11.1007 9.3892 11.6452 15.4407 5.1444 5.1654 5.2171 5.4799 5.4953 5.4267 5.5947 5.6147 5.8307 5.8708 5.9127 6.0807 6.0871 6.1212 6.1441 6.1686 6.2042 6.1997 6.2402 6.2548 6.3149 6.3126 6.3880 6.4138 6.4941 6.5033 0.1209 0.0883 0.1185 0.4787 0.2936 0.1172 1.1341 1.8545 2.0187 0.3015 2.0840 4.3889 1.5011 0.2667 0.4670 1.6184 1.8744 0.8258 2.0479 8.5107 9.3610 4.1863 3.2280 2.3225 0.1708 0.1110 2.5181 9.1507 5.1665 1.6409 2.8582 5.0324 13.5732 2.5997 3.0514 13.6100 2.7801 11.1529 18.3376 2.8263 55.9263 9.8863 25.6284 7.7960 97.0798 1.8875 6.9566 20.3138 11.6188 2.8976 0.2408 1.6187 0.2558 0.8593 8.6649 5.6786 1.7639 11.2521 0.0143 0.2598 13.4501 0.4906 18.7341 10.5492 5.5433 7.6624 8.7716 2.4151 10.9975 21.4860 4.6155 14.2859 22.5210 23.5664 3.1011 13.9161 4.8365 39.7353 35.5517 43.2314 0.1482 5.6847 28.2684 1.2545 2.5384 3.8781 6.9919 19.8109 11.5570 1.4151 5.9535 3.0258 5.6155 30.4043 13.6262 75.0075 3.0254 15.7511 10.6832 1.4178 5.9028 3.4867 15.2920 2.1553 3.0038 1.3089 2.3557 10.1270 2.4629 18.8487 21.0369 4.2087 5.9019 36.4608 13.4165 7.8192 15.3847 67.7448 41.2546 2.5509 61.3543 7.2025 117.2490 127.3232 44.2940 40.1551 123.6514 29.9004 108.8785 24.4280 27.0197 29.8385 9.0882 51.5867 39.0221 4.8486 18.1221 40.2532 33.3504 23.8304 20.2560 13.5512 0.7282 4.2029 7.7678 9.7110 32.3710 29.5034 23.4228 17.9116 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.01 0.02 0.02 -0.02 -0.06 0.00 0.01 0.01 -0.03 -0.02 0.04 0.00 0.00 0.02 0.00 0.00 0.05 -0.02 0.02 0.01 0.01 0.00 0.02 -0.01 0.04 0.11 -0.02 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.03 0.01 0.09 0.03 -0.11 -0.07 0.01 0.19 -0.04 0.03 -0.01 0.06 -0.05 -0.19 -0.10 -0.07 0.10 -0.05 0.04 0.00 -0.05 0.04 -0.01 0.02 -0.01 -0.02 0.05 -0.01 0.01 0.00 -0.01 -0.07 0.07 -0.02 -0.01 0.01 -0.01 -0.08 0.05 -0.02 -0.05 -0.01 -0.05 0.05 0.00 0.02 0.01 0.07 0.10 0.13 -0.07 0.04 0.19 0.03 -0.01 0.02 0.01 0.00 0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 0.00 -0.03 0.03 0.02 0.12 0.00 -0.22 0.19 0.15 -0.07 0.02 0.13 0.25 -0.16 -0.04 0.30 -0.04 0.03 -0.01 -0.03 -0.16 -0.25 0.15 0.00 -0.31 -0.12 -0.04 0.20 -0.19 -0.19 0.05 -0.06 0.05 0.00 -0.06 0.05 -0.02 0.07 -0.01 0.04 -0.03 0.00 -0.09 0.10 -0.02 0.02 0.00 -0.01 -0.12 0.06 -0.02 -0.06 0.05 -0.02 0.00 0.12 0.08 -0.05 0.02 -0.03 -0.01 0.07 0.02 -0.01 0.02 -0.02 0.02 0.03 0.01 0.01 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