Gaussian 09 GINC-KIMIK2122 CBGUSER 000005452 EM64L-G09RevD.01 14-Apr-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 344.36809999999974 0 1 AuxInfo=1/0/N:12,25,22,24,8,10,6,18,20,23,19,7,9,11,17,5,21,14,13,16,15,3,4,2,1/CRV:3.3,4.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:51SSNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s3;s8s9;s4s7;s3;s4;s4;s1s13;s1s14;s13;s14;s15;s16;s2s17;s18;s19s21;s20s22;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28636.inp" -scrdir="/scratch/" chk=000005452.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005452 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 32 32 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 31.9720718 31.9720718 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 25 25 25 15 16 21 25 5 9 12 11 13 14 6 7 26 8 27 28 11 29 30 10 31 32 10 33 34 35 36 37 38 39 40 41 15 17 16 18 19 20 21 42 22 43 23 44 24 45 23 24 46 47 48 49 50 51 1.7819 1.7817 1.7828 1.8149 1.4755 1.4673 1.46 1.4687 1.4178 1.4179 1.5409 1.5366 1.0989 1.5258 1.1001 1.0915 1.5266 1.0926 1.0929 1.5235 1.0958 1.0898 1.5288 1.0969 1.0971 1.096 1.0976 1.0936 1.0984 1.0956 1.096 1.0951 1.4089 1.4121 1.409 1.4121 1.4063 1.4062 1.3976 1.0787 1.3976 1.0846 1.391 1.0882 1.3909 1.0883 1.3864 1.3865 1.0862 1.0867 1.0857 1.0911 1.0935 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 21 5 5 9 11 11 13 3 3 3 6 6 7 5 5 5 8 8 27 5 5 5 11 11 29 6 6 6 10 10 31 3 3 3 10 10 33 8 8 8 9 9 35 4 4 4 7 7 37 3 3 3 39 39 40 4 4 15 4 4 16 1 1 13 1 1 14 13 13 21 14 14 22 15 15 23 16 16 24 2 2 17 18 18 24 19 19 21 20 20 22 2 2 2 49 49 50 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 16 25 9 12 12 13 14 14 6 7 26 7 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 7 37 38 37 38 38 39 40 41 40 41 41 15 17 17 16 18 18 13 19 19 14 20 20 21 42 42 22 43 43 23 44 44 24 45 45 17 23 23 24 46 46 21 47 47 22 48 48 49 50 51 50 51 51 101.8026 101.715 113.4121 113.138 111.0719 117.4179 117.4183 125.0819 109.6287 115.2228 106.9539 110.9741 106.1852 107.382 112.5212 107.697 113.7491 107.6146 110.3573 104.3541 111.3538 109.3336 110.4325 110.0436 111.6248 103.7784 110.3507 109.8359 111.1339 109.7032 108.7778 106.9692 111.3366 111.3596 109.655 109.8808 107.715 106.7205 111.7457 109.7499 109.2829 109.7594 109.3789 106.7955 110.3056 108.5251 111.0737 112.9889 110.5685 103.1866 110.9698 110.039 112.8756 106.419 108.6464 107.6307 121.0208 121.9766 116.9809 121.0204 121.9712 116.9868 122.4176 116.77 120.7918 122.4181 116.7749 120.7865 121.9858 120.8347 117.1693 121.9786 122.5601 115.4412 120.7348 120.8205 118.4447 120.7398 120.8358 118.4244 120.0835 119.9326 119.9832 119.985 119.9373 120.0769 119.5124 119.1277 121.3598 119.5119 120.2058 120.2823 111.5286 110.0317 109.0575 109.123 108.476 108.5618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 25 25 21 21 21 9 9 9 12 12 12 5 5 5 12 12 12 5 5 5 9 9 9 13 13 13 14 14 14 11 11 14 14 11 11 13 13 3 3 3 7 7 7 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 4 4 17 17 4 4 15 15 4 4 18 18 4 4 16 16 1 1 13 13 1 1 14 14 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 2 2 17 17 18 18 46 46 1 1 1 1 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 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 16 16 21 21 25 25 25 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 13 19 14 20 17 23 49 50 51 6 7 26 6 7 26 10 33 34 10 33 34 39 40 41 39 40 41 7 37 38 7 37 38 15 17 15 17 16 18 16 18 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 4 37 38 4 37 38 4 37 38 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 19 1 19 21 42 21 42 1 20 1 20 22 43 22 43 23 44 23 44 24 45 24 45 2 23 2 23 24 46 24 46 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20 48 -18.6256 163.0099 18.6126 -163.0268 -59.6894 120.0004 61.3949 -59.8482 -178.8228 -56.938 69.083 -171.6534 175.3934 -58.5857 60.678 57.5272 -65.4824 176.6314 -173.7378 63.2526 -54.6336 -50.3391 -167.8557 71.892 -179.2208 63.2627 -56.9897 -88.2888 35.9869 148.752 88.5911 -147.1331 -34.368 -162.3481 19.4007 21.0366 -157.2146 162.3342 -19.4077 -21.0505 157.2076 54.4854 -63.9505 -179.0821 -73.9224 167.6417 52.5102 169.6921 51.2562 -63.8753 176.3085 54.4945 -59.087 -58.364 179.8221 66.2406 57.2819 -64.532 -178.1135 -52.6961 -173.7654 68.0653 65.7882 -55.281 -173.4504 179.0694 58.0002 -60.1692 -179.1226 59.2106 -55.8688 -57.7215 -179.3884 65.5323 56.9456 -64.7212 -179.8006 51.913 173.9137 -69.2864 173.0614 -64.9379 51.862 -70.2467 51.754 168.554 -54.2382 -176.2335 66.9055 69.6143 -52.381 -169.242 -174.4937 63.511 -53.35 2.1063 -179.5936 -179.5584 -1.2582 179.3428 -1.8512 1.0245 179.8306 -2.0816 179.622 179.5766 1.2802 -179.3733 2.3309 -1.0485 -179.3442 179.1501 -0.8607 0.7572 -179.2535 -179.1518 0.8621 -0.7627 179.2512 179.4272 -0.2625 0.5795 -179.1102 0.2714 -179.3802 178.6808 -0.9708 0.0488 179.97 -179.9406 -0.0195 -0.0592 -179.9661 179.9272 0.0204 -179.9838 0.0969 -0.2937 179.787 0.3024 -179.7908 179.9535 -0.1397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 306 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 51 51 51 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= 22155 NPrTT= 109412 LenC2= 19086 LenP2D= 57997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.47D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00155 0.00320 0.00477 0.00564 0.00669 0.00806 0.00920 0.01018 0.01207 0.01383 0.01557 0.01624 0.01692 0.01757 0.01867 0.01928 0.01981 0.02026 0.02061 0.02063 0.02102 0.02115 0.02121 0.02193 0.02194 0.02242 0.02360 0.02432 0.02517 0.02923 0.03144 0.03789 0.04135 0.04405 0.04571 0.04661 0.04906 0.05007 0.05335 0.05443 0.05732 0.05865 0.06091 0.06382 0.06938 0.07062 0.07575 0.07964 0.08051 0.08219 0.08242 0.08572 0.09173 0.09654 0.09927 0.10112 0.10424 0.11986 0.12401 0.13645 0.14148 0.14372 0.15034 0.15291 0.15684 0.15951 0.15991 0.15998 0.16002 0.16015 0.16023 0.16066 0.16108 0.16223 0.16635 0.18444 0.18838 0.19695 0.20454 0.21045 0.21795 0.22108 0.22587 0.22721 0.23181 0.23671 0.24004 0.24071 0.24248 0.24550 0.24867 0.25252 0.26609 0.27047 0.27460 0.27807 0.28935 0.29059 0.29176 0.29837 0.31046 0.33364 0.33676 0.33849 0.33949 0.33991 0.34013 0.34055 0.34139 0.34141 0.34165 0.34209 0.34256 0.34443 0.34494 0.34538 0.34656 0.34718 0.34756 0.34818 0.34869 0.35016 0.35026 0.35120 0.35158 0.35246 0.35283 0.35461 0.35797 0.36318 0.36928 0.37409 0.39970 0.40920 0.41381 0.41608 0.42895 0.43309 0.43718 0.45476 0.45502 0.46172 0.47030 0.47364 0.49641 0.57915 RFO step: Lambda=-3.95105266D-09. 1 2 0.00047805 0.00000008 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 3.45696 3.46430 3.49427 3.57970 2.81558 2.80125 2.78151 2.80612 2.69428 2.70005 2.93349 2.95953 2.10185 2.92238 2.09143 2.09109 2.93413 2.08898 2.08626 2.91953 2.09091 2.09592 2.91582 2.11815 2.09182 2.09178 2.09226 2.08601 2.09101 2.09018 2.08949 2.11398 2.69469 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2.10615 2.10589 2.10499 2.07836 2.09974 2.06859 2.10824 2.10633 2.07291 2.09824 2.11202 1.92017 1.91788 1.85547 1.92738 1.92222 1.91950 -0.51920 2.71347 0.51516 -2.71851 -1.75114 1.43834 1.07899 -1.04671 -3.12321 -0.99454 1.22136 -3.01063 2.95051 -1.11677 0.93442 1.00116 -1.14322 3.09720 -2.93331 1.20549 -0.83727 -0.84815 -2.90612 1.27179 3.08759 1.02963 -1.07564 -1.47322 0.68525 2.67069 1.46745 -2.65726 -0.67183 -2.91563 0.20947 0.43678 -2.72130 2.91173 -0.21582 -0.44091 2.71472 0.96959 -1.11625 3.13286 -1.26042 2.93692 0.90284 2.96647 0.88063 -1.15345 2.94176 0.83635 -1.18935 -1.16451 3.01326 0.98757 0.89972 -1.20569 3.05179 -0.96823 -3.09022 1.14830 1.10620 -1.01579 -3.06045 -3.12672 1.03447 -1.01019 -2.95828 1.19496 -0.83721 -0.85033 -2.98027 1.27074 1.16931 -0.96063 -2.99281 0.94120 3.06645 -1.14730 3.05904 -1.09889 0.97054 -1.18585 0.93940 3.00883 -0.94897 -3.08708 1.14625 1.22538 -0.91273 -2.96258 -3.02406 1.12102 -0.92883 0.12761 -3.10835 -2.99812 0.04910 -3.13700 0.00952 -0.01109 3.13543 -0.11880 3.11871 3.00932 -0.03636 3.12779 -0.01617 -0.00042 3.13880 3.00282 -0.12226 -0.04722 3.11089 -3.00343 0.11286 0.04542 -3.12147 -3.12350 -0.02979 0.01332 3.10704 0.02874 -3.12699 -3.11052 0.01693 0.00520 3.13889 3.13013 -0.01937 -0.01613 3.12053 -3.13211 0.00455 3.12538 -0.00832 0.03266 -3.10104 -0.02030 3.12626 3.13560 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001927 0.000478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.378585e-09 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 25 25 25 15 16 21 25 5 9 12 11 13 14 6 7 26 8 27 28 11 29 30 10 31 32 10 33 34 35 36 37 38 39 40 41 15 17 16 18 19 20 21 42 22 43 23 44 24 45 23 24 46 47 48 49 50 51 1.8293 1.8332 1.8491 1.8943 1.4899 1.4824 1.4719 1.4849 1.4257 1.4288 1.5523 1.5661 1.1123 1.5465 1.1067 1.1066 1.5527 1.1054 1.104 1.545 1.1065 1.1091 1.543 1.1209 1.1069 1.1069 1.1072 1.1039 1.1065 1.1061 1.1057 1.1187 1.426 1.4245 1.4254 1.4252 1.4086 1.4082 1.4118 1.0905 1.4117 1.0918 1.4134 1.0953 1.4135 1.0955 1.4096 1.4096 1.0954 1.0938 1.0943 1.1005 1.1005 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 21 5 5 9 11 11 13 3 3 3 6 6 7 5 5 5 8 8 27 5 5 5 11 11 29 6 6 6 10 10 31 3 3 3 10 10 33 8 8 8 9 9 35 4 4 4 7 7 37 3 3 3 39 39 40 4 4 15 4 4 16 1 1 13 1 1 14 13 13 21 14 14 22 15 15 23 16 16 24 2 2 17 18 18 24 19 19 21 20 20 22 2 2 2 49 49 50 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 16 25 9 12 12 13 14 14 6 7 26 7 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 7 37 38 37 38 38 39 40 41 40 41 41 15 17 17 16 18 18 13 19 19 14 20 20 21 42 42 22 43 43 23 44 44 24 45 45 17 23 23 24 46 46 21 47 47 22 48 48 49 50 51 50 51 51 98.8152 99.4484 114.6305 114.7851 113.4667 118.0233 118.1456 122.7596 108.5943 114.2723 106.0281 112.858 107.7187 106.9407 112.0485 107.6344 110.3122 108.7452 110.7989 107.112 112.0465 109.1138 110.5342 108.8649 110.1783 105.8958 109.8497 109.9291 110.6874 110.326 109.6804 106.315 110.9484 112.4058 107.7098 109.4045 109.7147 106.5263 110.9197 110.7422 109.2363 109.4776 108.5913 107.7933 115.6689 107.2928 107.4786 110.3846 109.4356 106.1185 109.56 109.404 114.7209 107.7481 107.8636 107.307 122.0404 120.9937 116.9596 121.8598 121.1835 116.9521 120.7932 117.7076 121.2877 120.8559 117.4016 121.5253 121.5583 120.8225 117.6187 121.4774 120.2558 118.2667 120.9342 119.0569 120.0021 120.6107 119.0616 120.3116 118.6085 120.6766 120.6571 120.6069 119.0815 120.3066 118.5217 120.791 120.6858 118.7696 120.2198 121.01 110.0223 109.8846 106.3099 110.4314 110.1344 109.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 25 25 21 21 21 9 9 9 12 12 12 5 5 5 12 12 12 5 5 5 9 9 9 13 13 13 14 14 14 11 11 14 14 11 11 13 13 3 3 3 7 7 7 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 4 4 17 17 4 4 15 15 4 4 18 18 4 4 16 16 1 1 13 13 1 1 14 14 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 2 2 17 17 18 18 46 1 1 1 1 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 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 16 16 21 21 25 25 25 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 13 19 14 20 17 23 49 50 51 6 7 26 6 7 26 10 33 34 10 33 34 39 40 41 39 40 41 7 37 38 7 37 38 15 17 15 17 16 18 16 18 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 4 37 38 4 37 38 4 37 38 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 19 1 19 21 42 21 42 1 20 1 20 22 43 22 43 23 44 23 44 24 45 24 45 2 23 2 23 24 46 24 46 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20 -29.7432 155.4735 29.512 -155.7632 -100.3431 82.4034 61.8348 -59.9615 -178.9324 -56.9807 69.9816 -172.4952 169.0539 -63.9838 53.5394 57.3615 -65.5017 177.4562 -168.0673 69.0695 -47.9726 -48.5956 -166.5086 72.868 176.9055 58.9924 -61.631 -84.4085 39.2595 153.0176 84.0897 -152.2424 -38.4842 -167.0429 12.0105 25.0252 -155.9213 166.8203 -12.3729 -25.2618 155.545 55.5518 -63.9571 179.4989 -72.2184 168.2727 51.7286 169.9647 50.4559 -66.0882 168.5442 47.9108 -68.1511 -66.7274 172.6392 56.5773 51.5451 -69.0883 174.8499 -55.4764 -177.0583 65.7917 63.3789 -58.203 -175.353 -179.1509 59.2671 -57.8828 -169.5227 68.4432 -47.9921 -48.7451 -170.7792 72.7855 66.9723 -55.0618 -171.4971 53.929 175.6966 -65.7331 175.2732 -62.9592 55.6111 -67.9416 53.826 172.3963 -54.3739 -176.8786 65.6733 70.2072 -52.2975 -169.7457 -173.2679 64.2275 -53.2207 7.3086 -178.0964 -171.781 2.814 -179.7362 0.5468 -0.6364 179.6466 -6.8044 178.6906 172.4214 -2.0837 179.2072 -0.9287 -0.0241 179.8399 172.0513 -7.0028 -2.7048 178.2411 -172.0843 6.4664 2.6029 -178.8465 -178.9603 -1.7062 0.7654 178.0195 1.6472 -179.162 -178.2195 0.9714 0.2966 179.8479 179.3419 -1.1069 -0.924 178.7921 -179.4565 0.2596 179.0694 -0.4824 1.8723 -177.6795 -1.1637 179.1225 179.6554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.36809999999974 AuxInfo=1/0/N:12,25,22,24,8,10,6,18,20,23,19,7,9,11,17,5,21,14,13,16,15,3,4,2,1/CRV:3.3,4.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:51SSNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s3;s8s9;s4s7;s3;s4;s4;s1s13;s1s14;s13;s14;s15;s16;s2s17;s18;s19s21;s20s22;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2162935 0.1609803 0.0984381 -9.95844 -9.93909 -9.93855 -9.93786 -9.92858 -9.92571 -9.91274 -9.91017 -9.90947 -9.90747 -9.90713 -9.90575 -9.90575 -9.90280 -9.90200 -9.89918 -9.89088 -9.88950 -9.88883 -9.88571 -7.70271 -7.68025 -5.72573 -5.72028 -5.71178 -5.70374 -5.69812 -5.68861 -0.89761 -0.85043 -0.80218 -0.79490 -0.75949 -0.73414 -0.72640 -0.71803 -0.70260 -0.68317 -0.67856 -0.66140 -0.63564 -0.62793 -0.59916 -0.58871 -0.57412 -0.56412 -0.55071 -0.54817 -0.54682 -0.50927 -0.49200 -0.48247 -0.46937 -0.44923 -0.43849 -0.43215 -0.42830 -0.42314 -0.41822 -0.41173 -0.40206 -0.39673 -0.39353 -0.39127 -0.38737 -0.38269 -0.37972 -0.37213 -0.36783 -0.36097 -0.35399 -0.35032 -0.34586 -0.34401 -0.33710 -0.33033 -0.32396 -0.32108 -0.31664 -0.30762 -0.30000 -0.29382 -0.28843 -0.28008 -0.27874 -0.27396 -0.26920 -0.26803 -0.24044 -0.23541 -0.20484 -0.18787 -0.16217 -0.15255 -0.05012 -0.04410 -0.03835 -0.00993 0.01418 0.03299 0.03456 0.05433 0.06367 0.07019 0.08056 0.08399 0.08888 0.09556 0.10258 0.10854 0.10934 0.11738 0.11964 0.12768 0.13166 0.13312 0.13621 0.13751 0.14214 0.14707 0.15600 0.15854 0.15955 0.16327 0.16502 0.17188 0.17508 0.17879 0.18138 0.18891 0.19140 0.19817 0.20235 0.20630 0.21519 0.21972 0.22216 0.22414 0.22583 0.23153 0.23429 0.24051 0.24494 0.24728 0.25116 0.25396 0.26185 0.26876 0.27220 0.27766 0.27976 0.28382 0.28943 0.29241 0.29970 0.30151 0.31400 0.32144 0.32497 0.33083 0.33721 0.34259 0.34621 0.35090 0.35498 0.36119 0.36630 0.36735 0.37319 0.37500 0.37809 0.38155 0.39051 0.39571 0.39875 0.40060 0.40320 0.40576 0.41222 0.41846 0.42083 0.42623 0.43009 0.43685 0.44611 0.45409 0.45718 0.45916 0.46282 0.47314 0.47549 0.48348 0.48927 0.49412 0.50506 0.50834 0.51537 0.52722 0.52847 0.53781 0.54666 0.55008 0.55895 0.56362 0.57455 0.58974 0.59527 0.60618 0.62870 0.63438 0.63772 0.64013 0.64313 0.65377 0.68092 0.68701 0.69522 0.70454 0.71350 0.74102 0.74966 0.76649 0.78955 0.79082 0.81760 0.83034 0.85308 0.85947 0.88189 0.88712 0.89885 0.91444 0.92124 0.92888 0.94173 0.94602 0.96474 0.97236 0.97816 0.99041 1.00142 1.00154 1.01265 1.03121 1.03912 1.04457 1.06103 1.06799 1.08082 1.08192 1.08974 1.10859 1.11279 1.12511 1.13627 1.14553 1.14850 1.15886 1.17282 1.17735 1.17915 1.20718 1.21671 1.22040 1.23313 1.25173 1.27111 1.27933 1.29020 1.32564 1.36169 1.40586 1.42138 1.43561 1.46865 1.49449 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0.00423 -0.00142 0.00139 0.00253 0.00384 -0.13822 -0.11065 0.04004 0.09913 0.01015 -0.04649 -0.00922 0.00281 0.00495 0.00980 -0.01936 0.00412 0.00231 -0.01818 0.02017 -0.00117 -0.02582 0.00089 0.00556 -0.00462 0.00076 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00001 -0.00008 0.00001 0.00000 -0.00015 0.00000 -0.00046 0.00000 -0.00006 -0.00009 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00004 -0.00007 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00049 -0.00006 0.00867 -0.00020 0.02443 -0.00697 0.04416 -0.00451 0.01276 0.05224 0.01228 -0.02404 -0.04279 0.04313 -0.03876 0.05976 -0.05359 0.01859 -0.03627 -0.02447 -0.00256 0.00049 -0.02804 0.00504 0.00016 0.00065 0.00654 -0.01290 0.00599 0.01403 -0.03671 -0.00163 0.03382 -0.03808 0.07869 -0.08009 -0.05421 0.06103 -0.16063 0.07827 0.06974 -0.01677 0.01633 0.05704 -0.00519 -0.02547 -0.08537 -0.01100 0.00649 0.00517 0.00798 0.01335 0.00701 0.06170 -0.05535 0.02503 -0.00403 0.00182 -0.02343 0.01756 -0.00895 0.00860 0.00613 0.00742 0.00422 -0.00473 -0.01561 -0.00155 0.00144 0.01436 -0.01650 0.04041 -0.01356 0.05041 0.00046 0.00689 -0.00499 -0.01026 -0.00144 0.01096 0.02335 -0.00661 0.01460 0.00847 0.00115 -0.01525 0.00243 0.01373 0.01449 -0.02735 0.07636 -0.04885 0.05412 -0.02646 0.03637 -0.04212 0.06014 -0.00377 0.03073 0.04316 0.01023 -0.02793 -0.02117 -0.02796 -0.00620 -0.00603 -0.00759 0.01161 0.00204 0.00593 -0.00411 0.00014 -0.01212 0.02744 -0.02805 -0.01332 -0.01514 0.01778 -0.02202 -0.00277 -0.06899 -0.04114 -0.03598 -0.00794 -0.02075 -0.02660 0.03099 0.01272 -0.00403 -0.00350 0.00754 0.01212 -0.02143 -0.02186 -0.00912 0.00207 -0.00559 0.02241 -0.00177 -0.01265 -0.00290 0.00066 0.02434 -0.01151 0.00960 0.00433 0.02248 0.01371 -0.04273 -0.03002 -0.04922 0.00926 0.01351 0.04759 0.05817 0.00665 0.00848 0.04318 -0.03100 -0.01086 -0.00500 0.04233 0.02610 -0.00086 0.04541 -0.06205 -0.02721 0.01339 -0.04161 -0.06698 0.04136 0.05446 -0.00632 0.02984 0.07518 0.02422 -0.02055 0.04538 -0.00092 0.05016 -0.00702 -0.01112 0.02516 0.01983 -0.00339 -0.01292 -0.02491 0.01292 0.04785 -0.01038 0.02425 -0.05660 0.00708 0.02685 -0.03183 -0.09156 -0.12015 0.01894 0.06287 0.01102 0.03949 -0.00213 -0.07367 0.19577 -0.06834 -0.05974 -0.00958 -0.07193 -0.14224 0.23428 -0.08530 -0.02834 -0.23864 -0.08010 0.11272 -0.16475 0.22362 -0.19478 -0.23284 -0.22627 0.09807 0.09054 0.74739 -0.37540 0.87337 -0.31412 -0.05383 -0.17972 0.11185 0.00035 -0.02781 -0.00672 -0.14698 -0.07327 0.14986 0.19253 0.06391 0.16190 0.03010 -0.03524 -0.07389 -0.08107 -0.03223 0.05023 -0.04163 -0.00028 0.05669 0.01103 -0.00199 -0.02089 0.05391 0.00396 0.00043 -0.00003 0.00124 0.00311 -0.00729 -0.00408 0.00623 0.00258 0.00808 0.00758 -0.00055 -0.00426 0.01705 0.01302 -0.00249 -0.00640 -0.00046 0.00286 0.00016 -0.00061 0.00131 0.00181 -0.00007 0.00191 0.00090 -0.00008 0.00027 -0.00012 -0.00110 0.00000 0.00091 0.00146 0.00037 0.00003 -0.00010 0.00002 0.00003 0.00085 0.00011 0.00060 -0.00004 0.00007 0.00082 0.00003 0.00372 0.00004 0.00048 0.00003 0.00012 -0.00007 0.00021 0.00013 0.00037 0.00010 0.00028 0.00032 -0.00040 0.00011 0.00043 -0.00124 -0.00023 0.00011 -0.00008 0.00003 -0.00041 -0.00046 -0.00270 0.00053 -0.00790 -0.00166 -0.00154 0.00035 -0.00126 -0.00048 -0.00052 -0.00237 -0.00067 -0.00068 -0.00203 0.00417 -0.01047 0.01138 -0.01774 0.00695 -0.01055 -0.00615 0.00050 -0.00314 -0.01797 -0.00139 -0.01148 -0.00427 0.00021 -0.00025 -0.00209 0.00151 -0.00938 -0.00338 0.01696 -0.02061 0.04159 -0.04537 -0.03356 0.02865 -0.10376 0.05096 0.04807 -0.01433 0.02001 0.04181 -0.00568 -0.02265 -0.07372 -0.01103 0.00341 0.00063 0.01212 0.01214 -0.00028 0.06767 -0.06206 0.03059 -0.00236 0.00411 -0.01292 0.00974 -0.03818 0.02377 0.03167 0.00958 0.01135 -0.01351 -0.07225 -0.02447 0.00845 0.07677 -0.04736 0.01127 -0.14925 0.09795 -0.17847 0.11774 -0.09516 0.02608 0.04023 0.08438 0.26402 -0.02209 0.11666 -0.11589 0.00279 -0.28200 0.06548 0.01591 -0.09518 -0.37449 1.27361 -0.79927 0.56384 -0.43720 0.30589 -0.56853 0.84841 0.04957 0.43391 0.43343 0.06983 -0.31654 -0.17181 -0.59620 0.01838 -0.19545 0.04418 0.09907 0.00367 0.30818 -0.02673 0.25711 -0.15076 0.09045 -0.02247 -0.06543 -0.11925 0.10674 -0.16921 0.13609 -0.29657 -0.27621 -0.19508 0.00512 -0.16715 -0.30286 0.38466 -0.02091 0.14985 -0.13338 -0.13017 0.14578 -0.26427 -0.18953 -0.00216 -0.00274 0.03680 0.00492 -0.02541 0.07507 0.19633 -0.06483 0.27128 -0.29112 0.08484 0.02822 0.18380 0.15744 -0.22894 0.21415 -0.24550 -0.11496 -0.04948 0.21641 0.43603 0.10362 0.15708 0.41904 -0.11752 -0.04998 0.02989 0.60899 0.06124 0.10698 0.15535 -0.42510 0.19370 0.11218 -0.40106 -0.31436 0.31099 0.09011 -0.12589 0.08711 0.25263 0.18213 -0.01631 0.16221 0.30861 0.13298 0.06758 -0.30220 -0.19748 -0.10462 0.00225 0.34730 0.21230 0.07865 -0.12990 -0.14322 -0.01808 -0.02924 0.23597 0.30990 -0.38763 -0.43387 -0.49261 0.17618 0.15138 0.38179 0.39282 0.03440 0.19683 -0.93197 0.52213 0.17664 0.03954 0.20342 0.23404 -0.59837 0.07752 0.04340 0.47005 0.24289 -0.24172 0.32150 -0.57033 0.23954 0.30622 0.07167 -0.45788 -0.36400 -1.12214 0.65944 -1.74915 0.69649 0.19561 0.39794 -0.24566 0.13858 0.04476 -0.12775 0.31796 0.20344 -0.27277 -0.28892 -0.18080 -0.11698 -0.21220 0.08898 0.18857 0.23114 0.07658 -0.17093 0.09162 -0.09583 -0.08643 0.01746 0.12163 -0.00803 -0.10970 0.00075 0.00790 0.03950 -0.00087 -0.02599 0.00060 0.02377 0.09006 -0.05613 -0.05404 -0.04276 0.00133 0.02190 -0.10928 -0.08550 0.02211 0.05601 0.00482 -0.03170 -0.01217 0.01151 -0.00898 -0.01695 -0.01958 -0.01267 -0.01516 0.02647 0.00305 0.00225 0.02091 -0.00080 -0.00252 0.01867 -0.01096 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 1 1.2393 1.7244 -1.2971 2.4884 -161.9699 -160.2469 -167.8141 -3.8977 -4.6545 6.0750 1.3738 3.0967 -4.4705 -3.8977 -4.6545 6.0750 -44.1000 125.3964 -14.2547 -45.8529 23.4294 10.1334 14.8312 37.1031 -10.2451 26.2328 -7791.0731 -5861.4887 -702.4279 -173.3355 -74.3169 74.3210 90.8847 -19.8501 17.9581 -2278.7877 -1506.4943 -1143.0507 92.4609 -77.4086 59.3949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.36809999999974 AuxInfo=1/0/N:12,25,22,24,8,10,6,18,20,23,19,7,9,11,17,5,21,14,13,16,15,3,4,2,1/CRV:3.3,4.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:51SSNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s3;s8s9;s4s7;s3;s4;s4;s1s13;s1s14;s13;s14;s15;s16;s2s17;s18;s19s21;s20s22;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1908469 0.1573635 0.0917535 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= 305 305 305 305 305 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 109412 LenC2= 18784 LenP2D= 56557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.96D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1719.47525405967 -1719.56359932004 -0.088345260365 -1719.87468988573 -0.311090565696 -1719.86200998385 0.012679901883 -1719.98814410982 -0.126134125975 -1719.99038551196 -0.002241402131 -1719.99081712902 -0.000431617069 -1719.99096872724 -0.000151598217 -1719.99097629395 -0.000007566705 -1719.99119832928 -0.000222035330 -1719.99119883350 -0.000000504228 -1719.99119877522 0.000000058285 -1719.99119937654 -0.000000601324 -1719.99119939676 -0.000000020216 -1719.99119939785 -0.000000001092 -1719.99119939807 -0.000000000221 -1719.99119939805 0.000000000018 -1719.99119939804 0.000000000015 -1719.99119940 18 1.714493284955e+03 -9.098580955692e+03 3.133375913259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892477. IVT= 326476 IEndB= 326476 NGot= 2818572288 MDV= 1531910532 LenX= 1531910532 LenY= 1531808967 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87590293e-01 6.78430310e-01 -5.10312219e-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 16 16 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 -0.023105745 -0.012900224 -0.007292522 0.015192978 -0.015982720 0.030800297 0.004706282 0.003897593 -0.002455300 -0.000211288 0.001186918 -0.014984004 0.001097436 -0.005351096 -0.010273128 0.012863530 0.005820501 -0.004269015 0.008319085 0.003846739 0.000942095 0.002893054 -0.000252725 -0.002039275 0.009840359 -0.001240719 -0.004351135 0.004363641 -0.000786992 0.002042158 -0.002396884 -0.001478678 0.007779091 0.005101817 0.007234452 -0.002698093 -0.001669518 0.006499741 0.002577529 0.003588432 -0.005553223 0.004464065 0.000966240 -0.011786591 0.005700347 -0.007626646 0.010836489 0.004198780 0.000492441 0.006416711 -0.004543642 0.008054751 0.007099226 -0.004455190 -0.008821887 0.007373388 0.001223841 -0.002709009 -0.010558200 0.001268618 -0.002405318 0.006607213 -0.008418312 0.005275383 0.006525856 -0.002127029 -0.003961489 -0.016755083 0.005503402 -0.013078288 0.009545081 0.002451354 0.003890594 0.001473577 -0.021297138 -0.002825293 0.007568058 -0.003342177 0.004340839 0.004529250 -0.001220015 -0.008753554 -0.001761904 -0.003753563 -0.006204591 0.005663175 0.001868992 0.001060791 -0.008080364 0.001896880 0.003175443 -0.005181641 -0.004204237 -0.007626004 -0.007845623 0.005313919 -0.008227831 -0.008031771 0.009531186 0.001399181 0.006184534 0.003647363 0.002891227 -0.004015908 0.005738325 0.003871489 0.004703378 -0.002608221 0.003810721 -0.007458126 0.001428434 -0.006030208 0.005980337 0.000153103 -0.004013891 0.002529015 -0.005133398 0.005122442 0.002008569 0.003664037 -0.009974195 -0.002142349 0.010257416 0.005779774 0.006465227 -0.000213342 0.007448861 -0.002595576 -0.000765592 -0.005887849 0.000420800 0.000336002 -0.003112046 -0.005592879 0.000721884 0.002230912 0.005705259 -0.000075282 0.002510848 -0.004990917 0.000294959 -0.005573182 0.002954249 0.000988525 0.001719497 0.006268405 -0.002149941 -0.002525902 -0.002283069 -0.004989524 0.004732573 -0.002717362 0.002866472 0.030800297 0.006871300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1720.01254502497 -1720.01256058626 -0.000015561289 -1720.01256050627 0.000000079996 -1720.01256066646 -0.000000160197 -1720.01256067328 -0.000000006814 -1720.01256067707 -0.000000003795 -1720.01256067733 -0.000000000257 -1720.01256067723 0.000000000096 -1720.01256068 8 1.712999494985e+03 -8.971292933956e+03 3.070800108632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892477. IVT= 326476 IEndB= 326476 NGot= 2818572288 MDV= 1531910532 LenX= 1531910532 LenY= 1531808967 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.099629 -88.078948 -14.044852 -13.984615 -9.963717 -9.961625 -9.943857 -9.943071 -9.941534 -9.936000 -9.931187 -9.917291 -9.915247 -9.914516 -9.912612 -9.912243 -9.910895 -9.910505 -9.909734 -9.909605 -9.906187 -9.897366 -9.891910 -9.891548 -9.888608 -7.701345 -7.679708 -5.724416 -5.719744 -5.710330 -5.703296 -5.698529 -5.688101 -0.891903 -0.838424 -0.793068 -0.785725 -0.744304 -0.723580 -0.711686 -0.709125 -0.697932 -0.675270 -0.673802 -0.657862 -0.629774 -0.621406 -0.593019 -0.584973 -0.567637 -0.557851 -0.547762 -0.544028 -0.541447 -0.507345 -0.485809 -0.475421 -0.463693 -0.443394 -0.436391 -0.427048 -0.424907 -0.416388 -0.410709 -0.403781 -0.397564 -0.394961 -0.390099 -0.386586 -0.380802 -0.377145 -0.372490 -0.368309 -0.366651 -0.354809 -0.349306 -0.347158 -0.341661 -0.337932 -0.331785 -0.329817 -0.324380 -0.322186 -0.315964 -0.306623 -0.299562 -0.291486 -0.287546 -0.278329 -0.276675 -0.270969 -0.268169 -0.263254 -0.235020 -0.232908 -0.203360 -0.192340 -0.163750 -0.155213 -0.056611 -0.046215 -0.041819 -0.020234 0.001218 0.018254 0.022879 0.035176 0.060803 0.070327 0.079557 0.083379 0.086478 0.090378 0.098348 0.102836 0.107679 0.110655 0.116674 0.119645 0.128598 0.128840 0.131408 0.134019 0.138565 0.143942 0.145170 0.151536 0.156107 0.157358 0.160386 0.166302 0.170891 0.173948 0.176690 0.180892 0.188819 0.190281 0.198814 0.201203 0.208404 0.211670 0.215515 0.221287 0.223618 0.225162 0.227264 0.235300 0.236585 0.241868 0.243734 0.244594 0.252212 0.256437 0.257706 0.268477 0.271966 0.277607 0.283487 0.289234 0.293345 0.300173 0.301521 0.309533 0.314289 0.321307 0.327990 0.334470 0.341040 0.343617 0.347780 0.356129 0.356920 0.359714 0.363002 0.367124 0.370829 0.372388 0.378013 0.385153 0.388096 0.390473 0.392726 0.397881 0.400612 0.407731 0.416814 0.421121 0.422195 0.430286 0.436316 0.438268 0.446140 0.449232 0.451300 0.457349 0.462817 0.468858 0.475129 0.480794 0.486258 0.495793 0.499416 0.511972 0.513359 0.526467 0.535889 0.544998 0.547978 0.555312 0.571885 0.582910 0.595206 0.601459 0.610773 0.613005 0.617996 0.631080 0.637908 0.641686 0.661351 0.670452 0.689160 0.698427 0.713219 0.727148 0.749051 0.757122 0.774324 0.789693 0.811997 0.822353 0.830430 0.850537 0.872427 0.876935 0.890125 0.903799 0.910131 0.920189 0.927636 0.944485 0.953714 0.959556 0.960407 0.971934 0.977404 0.997053 1.009223 1.010710 1.019767 1.033045 1.041562 1.056991 1.061638 1.073116 1.076515 1.083482 1.087354 1.108480 1.121222 1.130473 1.137527 1.142894 1.149790 1.157921 1.167760 1.178704 1.198409 1.206966 1.210535 1.221590 1.234652 1.261978 1.269761 1.304621 1.341939 1.355520 1.380124 1.421479 1.434082 1.465823 1.491386 1.510658 1.559564 1.631105 5.122573 5.147927 5.155160 5.184076 5.207445 5.275426 7.449534 7.532459 22.280481 22.327399 22.474923 22.532275 22.545306 22.549164 22.563989 22.571289 22.582484 22.595133 22.604347 22.629455 22.657561 22.672503 22.676202 22.684726 22.692309 22.693985 22.708422 22.782264 22.798551 31.558408 31.559701 191.697932 191.803752 121.095824 121.096254 22.046546 22.049085 15.955801 15.956127 15.954045 15.957854 15.954095 15.955526 15.959798 15.957035 15.954685 15.958571 15.952984 15.954830 15.957610 15.954358 15.955509 15.954876 15.955944 15.956209 15.957275 15.958053 15.957759 18.391897 18.393143 17.451781 17.459338 17.472670 17.453251 17.460598 17.474026 1.801536 1.684833 1.548146 1.614634 1.735709 1.469153 1.698874 1.537072 1.626649 1.655065 1.623800 1.654288 1.683125 1.606258 1.487742 1.682393 1.789184 1.427113 1.455429 1.433262 1.420024 1.543151 1.536981 1.235312 1.312610 1.046899 1.388111 1.247007 1.224837 1.205218 1.412848 1.145612 1.259324 1.240504 1.272150 1.261250 1.120108 1.057964 1.187599 1.107526 1.265483 1.293915 1.271586 1.313918 1.150280 1.208929 1.320533 1.285515 1.299251 1.319227 1.606133 1.176836 1.321546 1.594910 1.536652 1.212445 1.438882 1.354938 1.365794 1.506952 1.196211 1.263979 1.509418 1.883021 1.714560 1.726176 1.523393 1.468167 1.441678 1.647067 1.906530 2.021885 2.059063 2.456446 1.382348 1.096294 1.420481 1.455352 1.177196 1.414595 1.253405 1.701725 1.233168 1.330822 1.342488 1.260274 1.228020 1.261629 1.237744 1.267423 1.209768 1.070198 1.296320 1.447066 1.297600 1.346858 1.133854 1.232071 1.540574 1.513542 1.285757 1.260338 1.373143 1.549695 1.298785 1.313485 1.361928 1.200381 1.515053 1.238650 1.230514 1.329223 1.584190 1.371907 1.435309 1.402020 1.357364 1.442862 1.401715 1.611905 1.521728 1.528743 1.487571 1.534387 1.318337 1.406212 1.451065 1.456580 1.477602 1.680670 1.589197 1.629990 1.644175 1.493072 1.446293 1.655624 2.029680 1.612873 1.990272 1.586371 2.171908 1.910556 1.530605 1.976654 1.790503 2.044356 1.620752 1.657334 1.772569 1.820750 1.760898 1.853041 2.023758 2.029278 1.934646 2.223682 2.399125 2.473283 2.127007 2.056958 2.038555 2.033858 2.170607 2.129446 2.067568 2.274032 2.151993 2.151396 2.169170 2.000374 2.108527 2.208286 1.905421 1.999618 1.990615 2.098715 2.017640 1.952861 2.376911 2.288274 2.867781 3.196574 2.987078 2.248092 2.526319 2.503491 2.042400 2.464193 2.287144 2.343735 2.318639 2.065144 2.501908 2.329039 2.514060 2.286281 2.567398 2.432026 2.611493 2.608784 2.678848 2.756581 2.602959 2.644249 2.878005 2.869664 2.916332 2.796198 3.063919 2.899546 2.966233 2.886645 2.971935 2.951599 2.862578 2.794651 2.766402 2.720189 2.916150 2.862607 2.844262 2.686076 2.729997 2.633434 2.941521 2.859845 2.836071 2.965289 2.636244 2.788000 2.692989 2.785220 2.862150 2.742960 2.900487 2.865032 2.889615 2.780875 2.883239 2.812408 2.820386 2.863142 2.948721 2.847635 2.969172 3.122538 2.859610 2.989294 3.009822 3.237446 3.835089 3.924422 13.847880 13.881344 13.871678 13.842813 13.885653 13.873920 29.752179 29.827885 57.407927 57.409183 57.412342 57.401257 57.404677 57.407586 57.403978 57.405440 57.401003 57.406396 57.408077 57.399140 57.392982 57.395114 57.380663 57.381922 57.388891 57.394707 57.401973 57.383550 57.385707 80.071478 80.069421 495.238655 495.374920 1.712999494985D+03 PT18603.600S 2017-04-14T04:33:53.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74102 1.22737 0.97775 1.00649 1.07982 0.85816 1.79560 1.79099 1.81070 0.21100 0.21142 0.20892 0.66927 0.61350 0.85764 0.46948 0.30583 0.91095 0.74100 1.22742 0.97695 1.00838 1.07017 0.85242 1.79378 1.80854 1.79522 0.21154 0.20943 0.21153 0.64255 0.82873 0.65861 0.39963 0.84082 0.49993 1.15933 0.83090 0.82644 0.75782 1.06875 0.96780 0.99905 0.22535 0.08701 0.12356 1.15903 0.83117 0.80377 0.74681 0.99101 0.96380 1.16056 0.14800 0.05993 0.37210 1.17434 0.81404 0.72657 0.59072 0.84875 0.89655 0.85520 0.03190 0.12990 0.00594 1.17423 0.81415 0.72187 0.64258 0.90601 0.88714 0.89246 0.15679 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74105 1.22733 0.97827 1.00666 1.08023 0.88144 1.79564 1.79029 1.80959 0.21123 0.21181 0.20936 0.66594 0.60006 0.83990 0.50650 0.32995 0.89624 0.74104 1.22735 0.97786 1.00804 1.07252 0.87611 1.79561 1.80399 1.79555 0.21177 0.21028 0.21183 0.65827 0.76822 0.65688 0.52794 0.72303 0.56661 1.15934 0.83095 0.82361 0.75435 1.04257 0.98640 0.99566 0.21144 0.13305 0.13919 1.15910 0.83113 0.80705 0.75969 0.97568 0.95211 1.16402 0.14557 0.05316 0.38233 1.17441 0.81406 0.72714 0.60325 0.85216 0.87736 0.84037 0.03512 0.11958 0.00558 1.17428 0.81417 0.72240 0.64977 0.88662 0.89145 0.88328 0.12590 0.11961 0.16907 1.17426 0.81415 0.71933 0.64720 0.87765 0.90935 0.88317 0.13073 0.17094 0.13209 1.17429 0.81426 0.72210 0.62802 0.89021 0.88404 0.88324 0.15716 0.14559 0.12046 1.17434 0.81421 0.73102 0.63212 0.87153 0.88510 0.86940 0.11998 0.15197 0.13604 1.17429 0.81423 0.72463 0.61951 0.88172 0.89392 0.88302 0.14699 0.12233 0.11352 1.17430 0.81417 0.72853 0.69031 0.80718 0.93351 0.89531 0.10179 0.24547 0.14129 1.17428 0.81433 0.73407 0.69199 0.90669 0.86318 0.90872 0.20729 0.14985 0.19534 1.17436 0.81397 0.76220 0.29945 0.93846 0.82564 0.81537 -0.36582 0.01086 0.17522 1.17436 0.81400 0.76191 0.30799 0.86234 0.89907 0.81656 -0.11097 -0.20287 0.17875 1.17436 0.81390 0.73536 0.69387 0.83797 0.91577 0.83859 -0.01632 0.13992 0.24788 1.17436 0.81391 0.73639 0.67830 0.91882 0.83342 0.83964 0.05532 0.03695 0.25518 1.17433 0.81391 0.74935 0.52917 0.92115 0.90984 0.80230 0.16181 -0.01916 0.25135 1.17432 0.81407 0.74948 0.52278 0.93813 0.89428 0.80191 0.12443 0.03218 0.26750 1.17437 0.81406 0.75272 0.53190 0.93909 0.89782 0.78190 0.13620 0.02163 0.21936 1.17437 0.81408 0.75283 0.53700 0.92602 0.91470 0.77678 0.15678 -0.00367 0.22576 1.17443 0.81395 0.73697 0.66236 0.85637 0.90170 0.80816 0.01168 0.04889 0.24324 1.17440 0.81411 0.75278 0.54228 0.90649 0.93656 0.76551 -0.01476 0.15052 0.23951 1.17438 0.81407 0.75268 0.52871 0.89834 0.92963 0.78705 -0.07467 0.22108 0.23461 1.17439 0.81418 0.75290 0.52552 0.92158 0.91178 0.78003 0.08992 0.03662 0.24593 1.17430 0.81437 0.72338 0.81336 0.94861 0.91089 0.82187 0.24011 0.23111 0.16342 0.51824 0.27852 0.51245 0.27495 0.51716 0.28325 0.51556 0.23878 0.51676 0.24233 0.51510 0.27078 0.51469 0.28207 0.51296 0.30130 0.51648 0.27916 0.51369 0.28934 0.51252 0.28490 0.51674 0.22949 0.51446 0.24365 0.51319 0.27004 0.51284 0.26020 0.51062 0.29766 0.51646 0.22009 0.51898 0.23705 0.51368 0.24049 0.51422 0.24181 0.51608 0.25661 0.51343 0.22882 0.51532 0.25163 0.50782 0.22837 0.50791 0.22615 0.50684 0.23966 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 S S 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 0.218518 0.167086 -0.076574 -0.229834 -0.049020 -0.436551 -0.458869 -0.419364 -0.385705 -0.374158 -0.531874 -0.645759 0.550296 0.498871 -0.381304 -0.342303 -0.294064 -0.319102 -0.269053 -0.274646 -0.257758 -0.267398 -0.265890 -0.252833 -0.841419 0.203239 0.212601 0.199595 0.245660 0.240907 0.214119 0.203237 0.185746 0.204356 0.196965 0.202579 0.253772 0.241891 0.216767 0.226956 0.191725 0.263445 0.243974 0.245836 0.243962 0.227315 0.257745 0.233053 0.263810 0.265941 0.253508 0.00000 4.01242063e-01 4.22125398e-01 -4.07569261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0199 1.0729 -1.0359 1.8068 -163.3571 -153.1074 -168.6276 -3.1426 -5.0470 7.3457 -1.6597 8.5899 -6.9302 -3.1426 -5.0470 7.3457 -50.8056 66.6875 5.5095 -38.6401 32.4168 20.5462 16.3593 37.6651 -12.5403 23.9474 -7946.1883 -6419.2797 -731.1574 -301.0457 -133.9969 -204.7492 41.7441 -69.0471 -116.5061 -2446.7520 -1529.5546 -1302.7047 41.6494 -106.5632 -7.2335 0 -1720.0125607 8.594E-9 4.977E-6 -1.2339448,6.3864116,-5.1524668,-2.3364093,-3.7523226,5.461313 C01 [X(C21H26N2S2)] 0.4012421 0.4221254 -0.4075693 @ 0.000002043 -0.000000029 0.000007007 0.000006853 0.000004570 0.000011647 0.000002012 0.000000540 -0.000015079 -0.000002745 -0.000000898 0.000001121 -0.000010859 -0.000005686 -0.000000504 0.000002867 0.000003804 -0.000002489 0.000003882 0.000002143 -0.000007451 -0.000003886 -0.000000612 -0.000006528 0.000007030 -0.000005976 -0.000000973 -0.000000523 0.000004286 -0.000008082 0.000008831 0.000003504 0.000007000 -0.000008396 0.000011450 0.000004969 0.000005764 -0.000005774 0.000004075 -0.000002869 0.000010780 0.000003896 -0.000003577 -0.000002215 0.000009204 -0.000005707 -0.000007536 0.000009059 -0.000000775 -0.000005981 0.000004753 0.000001768 -0.000008633 0.000003055 0.000003375 -0.000001325 0.000007258 0.000004004 0.000000946 0.000009002 0.000003772 0.000012622 -0.000002671 -0.000002050 -0.000002198 0.000004435 -0.000003592 -0.000005506 -0.000000679 -0.000003011 -0.000002112 0.000005538 -0.000003603 -0.000013531 -0.000006544 -0.000001879 0.000001313 -0.000005011 -0.000003419 0.000002521 -0.000006668 -0.000007210 -0.000000490 -0.000003453 -0.000003608 0.000003663 0.000000238 0.000000121 -0.000001792 -0.000002817 -0.000000753 0.000002725 -0.000007753 0.000000433 -0.000000103 -0.000003452 0.000001460 0.000002940 -0.000004528 0.000002218 0.000003359 -0.000007627 0.000002236 0.000000519 -0.000007159 0.000000489 0.000002521 -0.000008160 -0.000003531 0.000000472 -0.000003976 -0.000002080 -0.000003822 -0.000000134 -0.000000353 -0.000000342 -0.000005108 0.000003180 -0.000000482 -0.000007115 0.000002713 0.000001210 -0.000003359 0.000001668 -0.000003692 -0.000001305 -0.000001442 0.000001565 0.000001457 0.000001386 -0.000000095 0.000006926 0.000000550 -0.000004624 0.000008845 -0.000001255 -0.000000900 0.000004857 0.000007562 0.000000781 0.000007184 0.000000802 -0.000001179 0.000009171 -0.000002627 0.000003502 0.000000371 -0.000000267 0.000001413 -0.000001757 0.000002999 0.000002385 -0.000000685 344.36809999999974 AuxInfo=1/0/N:12,25,22,24,8,10,6,18,20,23,19,7,9,11,17,5,21,14,13,16,15,3,4,2,1/CRV:3.3,4.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:51SSNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s3;s8s9;s4s7;s3;s4;s4;s1s13;s1s14;s13;s14;s15;s16;s2s17;s18;s19s21;s20s22;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000005452 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H26N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.36809999999974 0 1 AuxInfo=1/0/N:12,25,22,24,8,10,6,18,20,23,19,7,9,11,17,5,21,14,13,16,15,3,4,2,1/CRV:3.3,4.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:51SSNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s3;s8s9;s4s7;s3;s4;s4;s1s13;s1s14;s13;s14;s15;s16;s2s17;s18;s19s21;s20s22;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31216.inp" -scrdir="/scratch/" chk=000005452-Freq.chk nprocshared=8 mem=21GB #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 000005452 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 32 32 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 31.9720718 31.9720718 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 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 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 (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| 0.000593 0.000127 0.073757 0.024100 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.142043e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2467.4807740207 318 728 318 99 99 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 51 51 51 1.00e+00 60 F C21H26N2S2 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 0 344.36809999999974 AuxInfo=1/0/N:12,25,22,24,8,10,6,18,20,23,19,7,9,11,17,5,21,14,13,16,15,3,4,2,1/CRV:3.3,4.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:51SSNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s3;s8s9;s4s7;s3;s4;s4;s1s13;s1s14;s13;s14;s15;s16;s2s17;s18;s19s21;s20s22;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1908470 0.1573635 0.0917535 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= 22155 NPrTT= 109412 LenC2= 18784 LenP2D= 56557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.96D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1719.53782370712 -1719.60442739923 -0.066603692107 -1719.90213076732 -0.297703368098 -1719.85540198284 0.046728784480 -1720.00884299291 -0.153441010069 -1720.01179680129 -0.002953808377 -1720.01217355279 -0.000376751503 -1720.01232080138 -0.000147248591 -1720.01232984451 -0.000009043122 -1720.01240130971 -0.000071465200 -1720.01240185173 -0.000000542028 -1720.01240181377 0.000000037965 -1720.01240234251 -0.000000528743 -1720.01240236976 -0.000000027248 -1720.01240237080 -0.000000001037 -1720.01240237096 -0.000000000160 -1720.01240237100 -0.000000000039 -1720.01240237 17 1.713000212716e+03 -8.971293297023e+03 3.070799907916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302893005. IVT= 327004 IEndB= 327004 NGot= 2818572288 MDV= 1531910004 LenX= 1531910004 LenY= 1531808439 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302581011. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 7.78D+02 1.35D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.56D+02 1.72D+00. 153 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.41D+00 1.24D-01. 153 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 9.77D-04 2.24D-03. 90 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.12D-07 2.61D-05. 9 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 1.74D-11 2.07D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 3.99D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 714 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.841 40.986 373.177 8.625 1.545 165.595 556.948 59.235 677.926 23.866 -16.404 292.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5526.600S 2017-04-14T04:45:30.000+02:00 -88.09964 -88.07896 -14.04485 -13.98463 -9.96371 -9.96162 -9.94386 -9.94306 -9.94154 -9.93600 -9.93116 -9.91729 -9.91525 -9.91450 -9.91261 -9.91224 -9.91090 -9.91050 -9.90973 -9.90960 -9.90619 -9.89736 -9.89190 -9.89155 -9.88860 -7.70135 -7.67971 -5.72443 -5.71975 -5.71034 -5.70330 -5.69854 -5.68811 -0.89190 -0.83842 -0.79307 -0.78572 -0.74430 -0.72358 -0.71168 -0.70912 -0.69793 -0.67527 -0.67380 -0.65786 -0.62978 -0.62141 -0.59302 -0.58497 -0.56764 -0.55785 -0.54776 -0.54403 -0.54145 -0.50734 -0.48581 -0.47542 -0.46369 -0.44334 -0.43639 -0.42704 -0.42490 -0.41638 -0.41071 -0.40378 -0.39756 -0.39496 -0.39010 -0.38659 -0.38081 -0.37714 -0.37249 -0.36831 -0.36665 -0.35483 -0.34931 -0.34716 -0.34167 -0.33794 -0.33179 -0.32982 -0.32438 -0.32219 -0.31596 -0.30663 -0.29956 -0.29149 -0.28755 -0.27834 -0.27668 -0.27097 -0.26817 -0.26326 -0.23502 -0.23291 -0.20336 -0.19235 -0.16376 -0.15524 -0.05661 -0.04622 -0.04182 -0.02023 0.00122 0.01825 0.02288 0.03518 0.06081 0.07033 0.07955 0.08339 0.08652 0.09038 0.09834 0.10284 0.10768 0.11065 0.11668 0.11966 0.12860 0.12884 0.13142 0.13401 0.13856 0.14394 0.14517 0.15152 0.15611 0.15737 0.16040 0.16629 0.17089 0.17395 0.17668 0.18088 0.18881 0.19028 0.19880 0.20119 0.20839 0.21166 0.21551 0.22129 0.22362 0.22518 0.22727 0.23531 0.23659 0.24187 0.24373 0.24460 0.25221 0.25644 0.25773 0.26846 0.27197 0.27758 0.28348 0.28925 0.29335 0.30015 0.30152 0.30953 0.31431 0.32130 0.32800 0.33450 0.34104 0.34363 0.34780 0.35611 0.35692 0.35973 0.36300 0.36713 0.37084 0.37238 0.37801 0.38516 0.38812 0.39049 0.39272 0.39789 0.40064 0.40772 0.41683 0.42111 0.42220 0.43030 0.43631 0.43826 0.44614 0.44927 0.45131 0.45737 0.46280 0.46885 0.47518 0.48082 0.48624 0.49580 0.49942 0.51197 0.51338 0.52648 0.53588 0.54501 0.54801 0.55535 0.57191 0.58293 0.59524 0.60145 0.61078 0.61301 0.61800 0.63115 0.63793 0.64168 0.66139 0.67046 0.68922 0.69845 0.71323 0.72714 0.74905 0.75713 0.77433 0.78971 0.81221 0.82238 0.83043 0.85055 0.87242 0.87697 0.89010 0.90380 0.91013 0.92019 0.92764 0.94447 0.95371 0.95957 0.96041 0.97195 0.97738 0.99703 1.00924 1.01072 1.01976 1.03305 1.04159 1.05698 1.06163 1.07311 1.07652 1.08348 1.08728 1.10848 1.12122 1.13047 1.13752 1.14289 1.14978 1.15795 1.16777 1.17871 1.19844 1.20700 1.21055 1.22157 1.23464 1.26199 1.26976 1.30461 1.34195 1.35552 1.38011 1.42150 1.43408 1.46584 1.49139 1.51065 1.55959 1.63111 5.12253 5.14794 5.15514 5.18404 5.20748 5.27541 7.44953 7.53243 22.28049 22.32740 22.47493 22.53228 22.54531 22.54917 22.56399 22.57129 22.58248 22.59514 22.60436 22.62946 22.65756 22.67251 22.67621 22.68473 22.69231 22.69399 22.70843 22.78227 22.79856 31.55839 31.55970 191.69793 191.80374 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 S S 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 0.218528 0.167023 -0.076903 -0.229824 -0.047506 -0.437310 -0.459583 -0.419560 -0.385200 -0.374436 -0.531461 -0.645685 0.550281 0.498937 -0.381407 -0.342337 -0.293941 -0.319027 -0.268955 -0.274732 -0.257719 -0.267397 -0.265908 -0.252857 -0.841387 0.203120 0.212654 0.199690 0.245660 0.240912 0.214214 0.203323 0.185566 0.204253 0.197005 0.202625 0.253762 0.241721 0.216768 0.226959 0.191728 0.263348 0.243946 0.245828 0.243968 0.227295 0.257739 0.233045 0.263793 0.265937 0.253505 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 S S N N C C C C C C C C C C C C C C C C C C C C C 0.218528 0.167023 -0.076903 -0.229824 0.155615 -0.024966 0.026989 -0.002023 0.004619 0.025195 -0.035978 -0.010230 0.550281 0.498937 -0.381407 -0.342337 -0.030592 -0.075080 -0.023127 -0.030764 -0.257719 -0.040102 -0.008169 -0.019812 -0.058153 0.00000 4.70131255e-01 -3.12567427e-01 4.31861247e-01 3.12841256e+02 4.09863265e+01 3.73177488e+02 8.62541117e+00 1.54470884e+00 1.65594848e+02 -19.9792 -6.8972 -5.3888 -0.0024 -0.0011 0.0012 4.1517 13.9604 19.7104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.9024 13.5593 18.7139 27.7543 47.4272 66.2374 85.9607 109.1401 124.4457 130.4760 131.5030 152.1481 169.7340 192.4836 212.5742 224.5337 235.7667 267.6816 270.6264 310.0793 315.3707 327.3604 330.2201 365.7028 379.5444 387.3052 409.6636 414.5867 423.2013 441.2612 454.0512 460.5540 475.1927 517.0321 518.5565 541.0508 590.1517 596.0299 606.5089 633.4853 642.2010 663.4409 689.6521 714.8943 721.0125 738.8841 748.4676 770.0601 786.3667 812.7921 814.5759 836.7313 840.9598 862.9117 866.2770 888.8739 912.1248 923.6950 938.4298 947.3200 962.7282 967.3671 985.9270 997.4766 1002.6661 1022.7436 1032.3949 1034.8336 1038.7250 1052.5260 1062.9439 1087.2642 1097.6885 1101.4994 1115.4772 1121.8118 1128.9838 1141.6522 1144.5748 1155.1598 1178.2809 1182.3568 1197.3804 1238.1185 1247.1197 1252.5864 1268.1913 1279.9464 1283.9644 1285.5989 1292.1922 1320.3833 1330.3410 1338.1864 1339.5117 1344.5844 1351.4713 1354.7037 1361.4173 1366.5206 1372.4817 1380.6869 1395.0115 1428.1248 1430.9649 1442.7611 1454.1100 1458.2236 1459.8502 1461.1171 1466.5006 1471.2577 1478.5674 1483.7193 1492.7797 1495.8739 1505.0995 1554.2990 1572.7529 1579.6109 1607.3537 2843.8745 2864.3244 2943.7355 2977.0800 2986.4560 2992.6438 2997.2345 3005.1046 3008.2438 3014.4199 3016.0968 3033.5431 3045.4919 3048.3628 3055.5713 3063.4869 3070.0885 3132.1019 3133.1427 3133.2901 3139.4807 3141.6088 3165.8851 3166.8355 3181.6158 3191.1456 3.6709 3.0983 4.7348 6.1314 4.6902 5.2507 3.6543 3.2610 1.7542 2.5045 2.2886 2.8168 4.6806 2.6730 2.9976 1.4551 3.6183 2.9434 5.9761 5.6391 5.2572 2.3289 2.5132 4.4505 3.2183 2.9011 3.3746 3.7172 3.9916 4.1139 3.2326 3.4948 3.8219 2.9233 5.3911 3.7013 2.7503 3.5212 5.5313 4.5413 6.9351 6.1932 6.1452 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