Gaussian 09 GINC-KIMIK2062 CBGUSER 000052514 EM64L-G09RevD.01 18-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 284.2267999999998 1 1 AuxInfo=1/0/N:15,12,13,22,23,19,21,17,10,20,9,7,6,8,5,16,14,18,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,16.3,17.3,18.3,21.2,22.4/rA:48ON4N2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5s6;s2;s5s9;s1s4;s2;s8;s11;s13;s14;s14;s3s16;s16;s3s17;s18;s19;s21s22;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s15;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23853.inp" -scrdir="/scratch/" chk=000052514.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 000052514 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 11 40 4 6 9 12 18 20 7 11 24 7 8 10 25 8 26 27 28 29 13 30 10 31 32 33 34 14 35 36 37 38 15 39 16 17 41 42 18 19 20 43 21 22 44 45 23 46 23 47 48 1.4249 0.9725 1.5531 1.5397 1.5455 1.5254 1.3464 1.3528 1.5394 1.5279 1.0975 1.5353 1.5435 1.5329 1.0964 1.538 1.0949 1.0974 1.0982 1.0942 1.5005 1.1 1.5273 1.0962 1.0959 1.097 1.0968 1.5089 1.0847 1.0935 1.0925 1.0958 1.3374 1.0859 1.395 1.3817 1.0846 1.0843 1.4107 1.4052 1.3802 1.0835 1.3921 1.3919 1.0823 1.0852 1.3971 1.0885 1.3893 1.0858 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 6 6 9 18 2 2 2 7 7 11 7 7 7 8 8 10 2 2 2 8 8 26 4 4 4 5 5 28 5 5 5 6 6 13 2 2 2 10 10 31 5 5 5 9 9 33 1 1 1 4 4 14 2 2 2 36 36 37 8 8 15 11 11 16 13 13 41 14 14 18 14 14 20 3 3 16 16 16 22 3 3 17 18 18 23 19 19 23 21 21 22 1 2 2 2 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 40 6 9 12 9 12 12 20 7 11 24 11 24 24 8 10 25 10 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 13 30 13 30 30 10 31 32 31 32 32 9 33 34 33 34 34 4 14 35 14 35 35 36 37 38 37 38 38 15 39 39 16 17 17 41 42 42 18 19 19 20 43 43 16 21 21 22 44 44 17 45 45 23 46 46 23 47 47 22 48 48 108.1391 111.3355 107.9451 111.7419 108.2798 109.4727 107.9336 118.2124 108.5143 113.1221 103.7285 111.604 109.3295 110.2112 109.9604 107.9142 110.0168 108.1792 110.8673 109.8353 109.6609 108.1541 106.8227 113.7985 110.4692 107.6689 111.0686 108.7129 112.5508 109.3802 109.7071 105.2187 110.0989 112.6678 107.4316 111.4009 107.1379 107.8425 109.4322 107.6712 107.8088 111.0902 111.7021 108.9987 110.7998 110.2198 110.457 109.6112 109.5886 106.0517 109.3181 109.3916 104.4096 111.9551 108.1606 113.2904 109.2543 109.9408 107.6891 113.9799 108.8165 106.9522 124.0289 118.3384 117.6196 121.7709 117.1422 121.0869 120.3949 121.6622 117.9429 117.6512 122.0164 120.3325 117.0796 123.0818 119.8299 121.8531 120.0898 118.0571 120.4006 124.3059 115.2932 124.1169 115.0468 120.8358 121.6226 119.7932 118.5842 119.573 120.2563 120.1707 120.0142 119.9112 120.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D150 D151 D152 D153 D154 D155 D156 D157 D158 40 40 40 6 6 6 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 9 9 9 20 20 18 18 2 2 2 11 11 11 24 24 24 2 2 2 7 7 7 24 24 24 8 8 8 10 10 10 25 25 25 7 7 7 10 10 10 25 25 25 7 7 7 8 8 8 25 25 25 2 2 2 26 26 26 27 27 27 5 5 6 6 30 30 2 2 2 31 31 31 32 32 32 1 1 4 4 35 35 8 8 39 39 11 11 17 17 11 11 16 16 14 14 19 19 14 14 18 18 14 14 43 43 3 3 16 16 16 16 44 44 18 18 46 46 19 19 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 18 18 20 20 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 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 23 23 23 23 23 23 23 23 4 14 35 7 11 24 7 11 24 7 11 24 8 26 27 8 26 27 8 26 27 10 31 32 10 31 32 10 31 32 36 37 38 36 37 38 36 37 38 16 21 17 45 5 28 29 5 28 29 5 28 29 1 14 35 1 14 35 1 14 35 4 28 29 4 28 29 4 28 29 6 13 30 6 13 30 6 13 30 9 33 34 9 33 34 9 33 34 5 13 30 5 13 30 5 13 30 15 39 15 39 15 39 5 33 34 5 33 34 5 33 34 16 17 16 17 16 17 41 42 41 42 18 19 18 19 20 43 20 43 3 21 3 21 22 44 22 44 3 45 3 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 170.8722 47.9566 -73.5921 -55.5641 68.8514 -171.7409 63.151 -172.4335 -53.0258 -178.3201 -53.9046 65.5031 60.6668 -63.9512 -179.5989 -57.8476 177.5344 61.8868 -175.2832 60.0988 -55.5488 -58.2048 -179.0595 63.4755 62.4415 -58.4132 -175.8781 -179.1399 60.0054 -57.4595 -44.2139 81.5664 -162.2486 -168.0255 -42.2452 73.9398 74.3219 -159.8978 -43.7128 -0.0009 179.9891 0.0008 -179.7455 -5.0002 -125.3944 118.4532 -130.3122 109.2936 -6.8588 107.5002 -12.894 -129.0464 55.4704 176.8466 -57.6404 178.1853 -60.4385 65.0745 -60.1356 61.2406 -173.2464 61.3867 -178.615 -63.6803 -56.4043 63.594 178.5287 -176.2257 -56.2274 58.7073 -56.2219 68.8014 -172.5673 61.4046 -173.572 -54.9408 -178.1048 -53.0815 65.5498 61.8567 -59.6451 -176.5103 -57.075 -178.5768 64.5581 -178.2074 60.2908 -56.5744 -3.4343 -129.1795 113.095 117.843 -7.9023 -125.6278 -120.912 113.3427 -4.3827 118.3779 -62.969 -117.3121 61.3411 -0.0129 178.6402 -3.991 117.8681 -126.1328 114.7636 -123.3773 -7.3781 -123.2964 -1.4373 114.5619 -117.204 62.7937 121.4622 -58.5402 -1.1802 178.8175 179.3416 -0.693 0.6795 -179.3552 -179.9928 0.0102 0.0096 -179.9874 179.9926 -1.0859 -0.0097 178.9118 -0.0041 -179.9943 179.9929 0.0027 -179.9989 0.2454 0.0042 -179.7515 0.0045 179.7368 -178.9538 0.7785 179.9995 0.0077 -0.0101 179.9981 -0.0037 -179.9629 179.7731 -0.1861 0.0107 179.9917 -179.9974 -0.0164 -0.0036 -179.9845 179.9556 -0.0253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 16046 LenP2D= 51217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.65D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00236 0.00250 0.00438 0.00532 0.00642 0.00755 0.00949 0.01633 0.01665 0.02003 0.02031 0.02083 0.02101 0.02120 0.02155 0.02157 0.02180 0.02182 0.02198 0.02215 0.02271 0.02305 0.02326 0.02391 0.02506 0.02905 0.02967 0.03109 0.03374 0.03805 0.03936 0.04338 0.04498 0.04544 0.04756 0.04807 0.04990 0.05123 0.05206 0.05373 0.05422 0.05497 0.05731 0.05797 0.06041 0.06158 0.07125 0.07647 0.07800 0.07865 0.07908 0.07967 0.08021 0.08162 0.08419 0.08786 0.09307 0.10500 0.11513 0.13897 0.15032 0.15793 0.15924 0.15960 0.15980 0.15999 0.16000 0.16000 0.16002 0.16008 0.16017 0.16105 0.16193 0.16309 0.17343 0.17968 0.19861 0.21879 0.21998 0.22432 0.22650 0.22827 0.24004 0.24352 0.24527 0.24839 0.25346 0.25737 0.26104 0.26684 0.27899 0.28449 0.28688 0.29218 0.29689 0.29882 0.31972 0.32493 0.33713 0.33905 0.33947 0.33987 0.34008 0.34027 0.34072 0.34086 0.34120 0.34156 0.34280 0.34353 0.34458 0.34484 0.34988 0.35240 0.35284 0.35319 0.35386 0.35402 0.35459 0.35482 0.35580 0.35770 0.38882 0.41829 0.42245 0.44554 0.45593 0.45714 0.46529 0.47045 0.47171 0.48040 0.48811 0.52713 0.53146 0.53707 0.58057 RFO step: Lambda=-1.07641159D-08. 1 2 0.00059707 0.00000015 0.00000009 0.00000002 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 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 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 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.78292 1.87276 2.97646 2.91981 2.92742 2.87713 2.62634 2.54175 2.94377 2.93103 2.08927 2.92447 2.95385 2.92703 2.08221 2.94639 2.08473 2.08348 2.08343 2.08534 2.86687 2.09174 2.92934 2.08518 2.08344 2.08656 2.08510 2.89452 2.09604 2.07441 2.07468 2.08275 2.56005 2.08141 2.72771 2.64903 2.06903 2.07361 2.75213 2.71344 2.70157 2.06902 2.70507 2.64088 2.07211 2.07073 2.63681 2.06689 2.70367 2.06960 2.06825 1.90890 1.91121 1.86207 1.99641 1.88938 1.91159 1.88983 2.05505 1.86754 2.00192 1.81292 1.97594 1.94001 1.85952 1.90897 1.89590 1.92348 1.89147 1.91497 1.92858 1.93505 1.86282 1.87043 1.95223 1.95432 1.88454 1.92642 1.88988 1.93294 1.93309 1.92499 1.85512 1.86544 1.98812 1.88800 1.93061 1.90529 1.88490 1.92443 1.84633 1.86415 1.95924 1.97073 1.89240 1.89265 1.92276 1.93426 1.93598 1.90765 1.87082 1.85373 1.93334 1.91261 1.92121 1.92439 1.91774 1.91214 1.91505 1.88137 1.89094 1.93863 1.92577 2.16883 2.03502 2.07928 2.14189 2.06681 2.07445 2.12048 2.12916 2.03352 2.04130 2.18142 2.06045 2.09226 2.10596 2.08487 2.14790 2.04464 2.09065 2.10924 2.10538 2.06827 2.15528 2.03047 2.09743 2.10417 2.04629 2.13271 2.10724 2.09209 2.08382 2.09459 2.09950 2.08907 2.84197 0.75606 -1.36270 -0.79058 1.41664 -2.84414 1.25045 -2.82551 -0.80310 -2.94361 -0.73639 1.28602 1.22616 -0.90396 -2.91944 -0.79760 -2.92772 1.33999 -2.85473 1.29834 -0.71714 -0.87120 -2.99345 1.27606 1.18426 -0.93799 -2.95166 -3.02794 1.13300 -0.88067 -0.85565 1.21826 -2.96723 -3.00848 -0.93457 1.16313 1.21786 -2.99142 -0.89372 -0.01211 3.12869 0.01087 -3.13202 -0.36497 -2.48365 1.77194 -2.58757 1.57694 -0.45065 1.60336 -0.51531 -2.54290 1.21615 -2.97322 -0.85462 -2.91689 -0.82307 1.29552 -0.77922 1.31460 -2.84999 1.25246 -2.93791 -0.88912 -0.80893 1.28390 -2.95050 -2.92407 -0.83125 1.21754 -0.81675 1.32098 -2.86634 1.24740 -2.89805 -0.80219 -2.92858 -0.79085 1.30501 1.19690 -0.92485 -2.99236 -0.87554 -2.99729 1.21839 -2.97427 1.18716 -0.88035 -0.34581 -2.51911 1.69238 1.73120 -0.44210 -2.51379 -2.43385 1.67603 -0.39567 2.15243 -0.97817 -2.02921 1.12337 0.05482 -3.07578 -0.30021 1.81340 -2.41067 1.75356 -2.41601 -0.35690 -2.38388 -0.27027 1.78884 -2.36946 0.76374 1.86882 -1.28116 -0.25374 2.87946 -3.12611 0.00796 0.00423 3.13830 -3.13721 0.01204 0.01281 -3.12113 3.13527 -0.02160 -0.01439 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0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00028 -0.00034 -0.00034 -0.00037 -0.00039 -0.00043 -0.00029 -0.00031 -0.00035 -0.00037 -0.00039 -0.00043 -0.00032 -0.00028 -0.00029 -0.00037 -0.00033 -0.00034 -0.00034 -0.00030 -0.00031 -0.00048 -0.00052 -0.00051 -0.00042 -0.00046 -0.00044 -0.00043 -0.00047 -0.00045 0.00026 0.00032 0.00027 0.00025 0.00031 0.00026 0.00021 0.00028 0.00023 0.00004 0.00002 0.00001 0.00013 0.00059 0.00057 0.00058 0.00060 0.00058 0.00060 0.00062 0.00060 0.00061 -0.00026 -0.00021 -0.00023 -0.00023 -0.00017 -0.00020 -0.00021 -0.00016 -0.00018 -0.00031 -0.00025 -0.00029 -0.00038 -0.00032 -0.00036 -0.00036 -0.00030 -0.00034 -0.00038 -0.00042 -0.00040 -0.00027 -0.00031 -0.00029 -0.00034 -0.00038 -0.00036 -0.00041 -0.00039 -0.00039 -0.00050 -0.00048 -0.00047 -0.00043 -0.00040 -0.00040 0.00059 0.00060 0.00060 0.00059 0.00060 0.00059 0.00056 0.00057 0.00056 -0.00007 -0.00006 -0.00007 -0.00005 -0.00007 -0.00006 0.00073 0.00074 0.00076 0.00078 0.00079 0.00081 0.00075 0.00077 0.00079 0.00026 0.00020 0.00023 0.00017 0.00027 0.00021 0.00004 -0.00005 0.00003 -0.00007 0.00003 0.00005 0.00008 0.00011 0.00002 0.00010 -0.00004 0.00005 -0.00009 -0.00007 -0.00012 -0.00009 0.00004 0.00004 0.00006 0.00007 -0.00002 -0.00014 -0.00010 -0.00022 0.00008 0.00006 0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 2.78294 1.87276 2.97645 2.91978 2.92744 2.87715 2.62636 2.54174 2.94377 2.93113 2.08927 2.92445 2.95385 2.92704 2.08221 2.94644 2.08472 2.08348 2.08344 2.08534 2.86688 2.09174 2.92937 2.08517 2.08344 2.08655 2.08511 2.89447 2.09605 2.07440 2.07467 2.08277 2.56005 2.08143 2.72774 2.64903 2.06903 2.07361 2.75212 2.71345 2.70159 2.06903 2.70507 2.64088 2.07212 2.07074 2.63682 2.06689 2.70367 2.06960 2.06825 1.90887 1.91124 1.86208 1.99639 1.88944 1.91158 1.88978 2.05504 1.86760 2.00189 1.81289 1.97590 1.94004 1.85951 1.90900 1.89598 1.92345 1.89148 1.91492 1.92854 1.93513 1.86280 1.87042 1.95216 1.95431 1.88456 1.92650 1.88991 1.93289 1.93305 1.92497 1.85512 1.86547 1.98812 1.88799 1.93056 1.90529 1.88492 1.92450 1.84633 1.86410 1.95924 1.97070 1.89240 1.89270 1.92277 1.93420 1.93593 1.90767 1.87084 1.85372 1.93338 1.91261 1.92125 1.92435 1.91772 1.91211 1.91505 1.88135 1.89101 1.93864 1.92573 2.16885 2.03500 2.07928 2.14185 2.06688 2.07442 2.12047 2.12917 2.03353 2.04132 2.18139 2.06045 2.09227 2.10599 2.08483 2.14790 2.04463 2.09065 2.10923 2.10540 2.06825 2.15529 2.03047 2.09743 2.10417 2.04633 2.13268 2.10724 2.09209 2.08382 2.09459 2.09949 2.08908 2.84168 0.75571 -1.36304 -0.79096 1.41625 -2.84457 1.25016 -2.82582 -0.80345 -2.94398 -0.73677 1.28559 1.22584 -0.90425 -2.91973 -0.79797 -2.92805 1.33965 -2.85506 1.29804 -0.71745 -0.87169 -2.99397 1.27556 1.18384 -0.93845 -2.95211 -3.02836 1.13254 -0.88112 -0.85539 1.21858 -2.96696 -3.00823 -0.93425 1.16339 1.21807 -2.99114 -0.89349 -0.01207 3.12871 0.01088 -3.13189 -0.36439 -2.48308 1.77253 -2.58697 1.57752 -0.45005 1.60398 -0.51472 -2.54229 1.21589 -2.97342 -0.85485 -2.91712 -0.82325 1.29532 -0.77943 1.31445 -2.85017 1.25215 -2.93815 -0.88940 -0.80930 1.28358 -2.95086 -2.92443 -0.83154 1.21720 -0.81713 1.32056 -2.86674 1.24713 -2.89836 -0.80248 -2.92892 -0.79123 1.30465 1.19649 -0.92524 -2.99275 -0.87603 -2.99776 1.21792 -2.97470 1.18676 -0.88075 -0.34522 -2.51851 1.69297 1.73179 -0.44150 -2.51320 -2.43330 1.67659 -0.39511 2.15235 -0.97823 -2.02928 1.12332 0.05475 -3.07584 -0.29948 1.81414 -2.40991 1.75434 -2.41522 -0.35609 -2.38313 -0.26950 1.78963 -2.36921 0.76393 1.86905 -1.28099 -0.25347 2.87967 -3.12607 0.00791 0.00426 3.13824 -3.13718 0.01209 0.01290 -3.12102 3.13529 -0.02149 -0.01442 3.11198 0.00028 -3.14048 3.13474 -0.00602 3.13431 0.01938 0.00047 -3.11446 0.00234 -3.13803 -3.12425 0.01857 -3.13623 0.00057 0.00457 3.14138 0.00661 -3.12644 3.12209 -0.01096 0.00248 3.13682 -3.13409 0.00025 -0.00816 3.14064 3.12493 -0.00946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.003666 0.000597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.851768e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 11 40 4 6 9 12 18 20 7 11 24 7 8 10 25 8 26 27 28 29 13 30 10 31 32 33 34 14 35 36 37 38 15 39 16 17 41 42 18 19 20 43 21 22 44 45 23 46 23 47 48 1.4727 0.991 1.5751 1.5451 1.5491 1.5225 1.3898 1.345 1.5578 1.551 1.1056 1.5476 1.5631 1.5489 1.1019 1.5592 1.1032 1.1025 1.1025 1.1035 1.5171 1.1069 1.5501 1.1034 1.1025 1.1042 1.1034 1.5317 1.1092 1.0977 1.0979 1.1021 1.3547 1.1014 1.4434 1.4018 1.0949 1.0973 1.4564 1.4359 1.4296 1.0949 1.4315 1.3975 1.0965 1.0958 1.3953 1.0937 1.4307 1.0952 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 6 6 9 18 2 2 2 7 7 11 7 7 7 8 8 10 2 2 2 8 8 26 4 4 4 5 5 28 5 5 5 6 6 13 2 2 2 10 10 31 5 5 5 9 9 33 1 1 1 4 4 14 2 2 2 36 36 37 8 8 15 11 11 16 13 13 41 14 14 18 14 14 20 3 3 16 16 16 22 3 3 17 18 18 23 19 19 23 21 21 22 1 2 2 2 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 40 6 9 12 9 12 12 20 7 11 24 11 24 24 8 10 25 10 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 13 30 13 30 30 10 31 32 31 32 32 9 33 34 33 34 34 4 14 35 14 35 35 36 37 38 37 38 38 15 39 39 16 17 17 41 42 42 18 19 19 20 43 43 16 21 21 22 44 44 17 45 45 23 46 46 23 47 47 22 48 48 109.3718 109.5045 106.689 114.3862 108.2537 109.5261 108.2793 117.7456 107.002 114.7014 103.8724 113.213 111.1541 106.5425 109.3759 108.6273 110.2074 108.3734 109.7197 110.4994 110.8699 106.7315 107.1679 111.8545 111.9745 107.9764 110.3759 108.282 110.7493 110.7578 110.294 106.2907 106.8816 113.9108 108.1747 110.6157 109.1648 107.9967 110.2617 105.7867 106.8077 112.2562 112.9144 108.4267 108.4407 110.1662 110.8251 110.9237 109.3003 107.1899 106.2111 110.7723 109.5842 110.0771 110.2597 109.8784 109.5576 109.7244 107.7946 108.3428 111.0753 110.3383 124.2646 116.5982 119.1342 122.7215 118.4196 118.8572 121.4946 121.9918 116.5123 116.9577 124.9859 118.055 119.8774 120.6624 119.4545 123.0657 117.1491 119.7852 120.8504 120.6296 118.5029 123.4883 116.3376 120.1741 120.5601 117.244 122.1953 120.7362 119.8681 119.3939 120.0111 120.2925 119.6952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D149 D150 D151 D152 D153 D154 D155 D156 D157 40 40 40 6 6 6 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 9 9 9 20 20 18 18 2 2 2 11 11 11 24 24 24 2 2 2 7 7 7 24 24 24 8 8 8 10 10 10 25 25 25 7 7 7 10 10 10 25 25 25 7 7 7 8 8 8 25 25 25 2 2 2 26 26 26 27 27 27 5 5 6 6 30 30 2 2 2 31 31 31 32 32 32 1 1 4 4 35 35 8 8 39 39 11 11 17 17 11 11 16 16 14 14 19 19 14 14 18 18 14 14 43 43 3 3 16 16 16 16 44 44 18 18 46 46 19 19 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 18 18 20 20 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 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 23 23 23 23 23 23 23 4 14 35 7 11 24 7 11 24 7 11 24 8 26 27 8 26 27 8 26 27 10 31 32 10 31 32 10 31 32 36 37 38 36 37 38 36 37 38 16 21 17 45 5 28 29 5 28 29 5 28 29 1 14 35 1 14 35 1 14 35 4 28 29 4 28 29 4 28 29 6 13 30 6 13 30 6 13 30 9 33 34 9 33 34 9 33 34 5 13 30 5 13 30 5 13 30 15 39 15 39 15 39 5 33 34 5 33 34 5 33 34 16 17 16 17 16 17 41 42 41 42 18 19 18 19 20 43 20 43 3 21 3 21 22 44 22 44 3 45 3 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 162.8326 43.3189 -78.0767 -45.297 81.1675 -162.957 71.6456 -161.8899 -46.0143 -168.6565 -42.192 73.6836 70.2536 -51.7932 -167.2715 -45.699 -167.7458 76.7759 -163.5638 74.3894 -41.0889 -49.9164 -171.5121 73.1129 67.8531 -53.7427 -169.1177 -173.4879 64.9163 -50.4587 -49.0252 69.8011 -170.0098 -172.373 -53.5467 66.6423 69.7782 -171.3955 -51.2065 -0.6939 179.2608 0.6229 -179.4514 -20.9115 -142.3027 101.5249 -148.2568 90.3521 -25.8204 91.866 -29.5252 -145.6976 69.6802 -170.3529 -48.9664 -167.1256 -47.1587 74.2278 -44.6457 75.3212 -163.2923 71.7605 -168.3296 -50.9427 -46.348 73.5619 -169.0512 -167.5369 -47.627 69.7599 -46.7962 75.6867 -164.2293 71.471 -166.0462 -45.9622 -167.7953 -45.3124 74.7716 68.5773 -52.99 -171.4496 -50.1645 -171.7318 69.8086 -170.4134 68.0193 -50.4403 -19.8135 -144.3346 96.9661 99.1907 -25.3304 -144.0298 -139.4495 96.0294 -22.67 123.3251 -56.0451 -116.2652 64.3646 3.141 -176.2292 -17.2008 103.9002 -138.1213 100.4717 -138.4273 -20.4488 -136.5865 -15.4855 102.493 -135.7603 43.759 107.0755 -73.4052 -14.5383 164.981 -179.1132 0.4563 0.2421 179.8116 -179.7487 0.6898 0.734 -178.8275 179.6375 -1.2376 -0.8243 178.3007 0.0212 -179.9324 179.6142 -0.3395 179.5802 1.108 0.023 -178.4492 0.1351 -179.7879 -179.0005 1.0765 -179.6974 0.0291 0.2589 179.9854 0.3787 -179.1319 178.8827 -0.6279 0.1413 179.727 -179.5714 0.0144 -0.4655 179.9463 179.0474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:15,12,13,22,23,19,21,17,10,20,9,7,6,8,5,16,14,18,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,16.3,17.3,18.3,21.2,22.4/rA:48ON4N2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5s6;s2;s5s9;s1s4;s2;s8;s11;s13;s14;s14;s3s16;s16;s3s17;s18;s19;s21s22;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s15;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911772 0.000000 4.924476 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0.22369 1.17436 0.81408 0.76783 0.50568 0.88482 0.92208 0.80403 0.15937 0.18109 0.20356 1.17437 0.81394 0.75772 0.55014 0.92973 0.90492 0.79149 0.17662 0.02546 0.18226 1.17438 0.81402 0.75650 0.53611 0.90235 0.93189 0.79180 0.01560 0.15945 0.19300 1.17439 0.81407 0.75852 0.53800 0.91303 0.92581 0.78441 0.07050 0.08445 0.15582 0.51953 0.17332 0.51568 0.18509 0.51651 0.18492 0.51560 0.19970 0.51451 0.22318 0.51688 0.19454 0.51877 0.22688 0.51621 0.19629 0.51588 0.19645 0.51572 0.22753 0.51563 0.21621 0.53123 0.22623 0.50933 0.21232 0.50773 0.21234 0.51443 0.24140 0.52287 0.23472 0.48646 0.13029 0.51542 0.23927 0.51689 0.24377 0.51812 0.22985 0.52498 0.26537 0.51930 0.21424 0.51239 0.20656 0.51863 0.22986 0.51672 0.22402 -10.0361 -0.9327 1.8256 10.2434 -89.9886 -109.9015 -125.5137 13.8924 3.6644 1.7029 18.4794 -1.4336 -17.0458 13.8924 3.6644 1.7029 -97.7200 10.4242 8.5868 6.4826 29.6878 8.4206 -11.7513 -15.5658 1.3065 3.9001 -5450.0211 -2156.9812 -892.2072 300.8149 15.5795 -8.0818 63.2547 34.3220 -34.0801 -1212.8902 -1169.2672 -570.3773 -43.6875 13.7855 9.4651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:15,12,13,22,23,19,21,17,10,20,9,7,6,8,5,16,14,18,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,16.3,17.3,18.3,21.2,22.4/rA:48ON4N2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5s6;s2;s5s9;s1s4;s2;s8;s11;s13;s14;s14;s3s16;s16;s3s17;s18;s19;s21s22;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s15;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.083557 0.000000 5.082326 6.671888 0.000000 2.418636 1.575076 5.127297 0.000000 4.949301 2.613430 6.447820 2.549577 0.000000 4.102965 1.545095 7.188364 2.548191 2.507944 0.000000 3.825343 2.518417 4.964889 1.557774 1.547560 2.787908 0.000000 5.217688 2.556316 7.328953 3.124635 1.563112 1.559164 2.538374 0.000000 4.245697 1.549125 7.490418 2.506405 2.514180 2.507298 3.026013 2.824734 0.000000 5.068552 2.542824 7.191984 2.829908 1.548919 3.043595 2.515031 2.523646 1.550142 0.000000 1.472658 2.632183 4.401603 1.551036 3.871279 3.313503 2.595580 4.172430 3.909092 4.372279 0.000000 2.778854 1.522510 7.350718 2.603680 4.132986 2.505571 3.906932 3.873092 2.489447 3.867010 3.024262 0.000000 5.990139 3.797500 7.399939 4.072010 2.582085 2.529472 3.208967 1.517083 4.319528 3.892307 4.754512 5.009265 0.000000 2.472821 3.956872 2.871587 2.526453 4.451656 4.541079 2.925576 5.049212 5.024883 5.118736 1.531712 4.522849 5.392635 0.000000 7.286859 4.961441 8.616649 5.397834 3.679814 3.582072 4.515478 2.539893 5.321891 4.846624 6.082534 6.082703 1.354720 6.718510 0.000000 3.714778 4.894843 2.502238 3.567432 4.934969 5.080198 3.466565 5.390569 6.026619 5.928011 2.611500 5.575606 5.326366 1.443441 6.548562 0.000000 2.892819 4.678887 2.444349 3.174327 5.119244 5.558529 3.626675 5.997076 5.466344 5.502140 2.520907 5.173207 6.508219 1.401804 7.847639 2.449836 0.000000 4.847822 6.194777 1.389800 4.753362 5.939023 6.443272 4.477491 6.586090 7.185950 6.913539 3.909703 6.916420 6.448300 2.471940 7.612473 1.456365 2.781146 0.000000 4.312164 5.013725 3.777023 4.011584 5.003141 4.770098 3.771922 5.068473 6.279220 6.211695 3.096791 5.694057 4.668732 2.553837 5.755133 1.435891 3.800306 2.479884 0.000000 4.268745 6.018628 1.345034 4.468157 6.076386 6.795863 4.589748 7.057073 6.729592 6.556763 3.843613 6.594714 7.402344 2.450598 8.697018 2.810769 1.429607 2.341192 4.242021 0.000000 6.120747 7.293698 2.407533 5.939490 6.802526 7.307621 5.463354 7.322793 8.317818 7.946470 5.107152 8.064215 6.902183 3.789218 7.913356 2.498250 4.212314 1.431461 2.842887 3.632646 0.000000 5.680202 6.307876 4.227016 5.344719 5.995289 5.883357 4.888046 5.996225 7.532891 7.330182 4.493659 7.028658 5.291686 3.815348 6.168168 2.464299 4.910733 2.838764 1.397491 5.035204 2.447642 0.000000 6.466852 7.344480 3.694033 6.184938 6.829143 7.074888 5.636447 7.071942 8.470258 8.130371 5.341900 8.115333 6.402831 4.306053 7.270953 2.865046 5.082006 2.455027 2.458391 4.794537 1.395342 1.430719 0.000000 2.484939 2.130315 5.181995 1.105596 3.081091 3.437057 2.211800 3.935091 2.522517 2.871700 2.145824 2.886780 5.025413 2.853092 6.325939 4.112863 2.990873 5.103423 4.831929 4.282581 6.405959 6.166553 6.853321 0.000000 5.902690 3.715229 6.653339 3.500594 1.101859 3.468134 2.187932 2.195382 3.478797 2.192852 4.733639 5.234704 2.734502 5.055896 3.600850 5.337092 5.657959 6.156195 5.380646 6.416701 6.874826 6.185443 6.889619 3.955802 0.000000 3.806082 2.141444 6.703519 2.661854 3.106356 1.103192 2.928044 2.220047 3.439613 3.922646 2.893903 2.825540 2.589666 4.062077 3.690800 4.406445 5.255571 5.820558 3.903895 6.445879 6.595593 4.987925 6.254718 3.704020 3.981189 0.000000 4.709038 2.146754 8.226840 3.479639 3.389752 1.102529 3.864708 2.221049 2.848606 3.646378 4.166496 2.559649 3.105806 5.507914 3.841539 6.072344 6.512973 7.468544 5.678683 7.799310 8.315122 6.753469 8.012099 4.250950 4.301743 1.784199 0.000000 4.206435 3.383684 4.415194 2.172483 2.195420 3.865860 1.102504 3.500155 3.629403 2.877592 3.077541 4.699357 4.105165 2.935534 5.348503 3.487672 3.252455 4.181510 4.113673 3.993321 5.217683 5.144371 5.627160 2.362751 2.464245 4.011677 4.923675 0.000000 4.075146 3.124006 4.667310 2.205094 2.190278 2.962240 1.103516 2.705431 3.925044 3.476998 2.646230 4.401571 2.831429 2.760021 4.136129 2.843940 3.753421 3.907272 2.849910 4.577270 4.704756 3.864867 4.690455 3.065573 2.596200 2.734068 4.055979 1.765168 0.000000 6.041320 3.107943 8.368176 3.969116 2.178970 2.188462 3.472403 1.106902 2.924707 2.619402 5.133492 4.283137 2.136453 6.084364 2.623331 6.488097 6.959075 7.669671 6.168042 8.041013 8.406188 7.065072 8.144019 4.630479 2.609207 3.052586 2.370324 4.335882 3.771568 0.000000 4.997790 2.132469 8.515663 3.445308 3.128788 2.623329 3.912771 2.970084 1.103429 2.217243 4.731233 2.707426 4.453790 5.963675 5.244898 6.902093 6.499532 8.128303 6.994164 7.788665 9.206293 8.210500 9.244980 3.576755 4.018753 3.672324 2.528770 4.618593 4.692771 2.711603 0.000000 4.099979 2.145470 7.546276 2.801539 3.384669 3.440926 3.609139 3.898324 1.102508 2.224705 4.093246 2.600450 5.371991 5.159595 6.413982 6.339110 5.349657 7.423165 6.789876 6.622632 8.662298 8.105540 8.960832 2.382458 4.298324 4.256429 3.738383 3.992892 4.590301 4.018197 1.789457 0.000000 5.137058 3.170306 6.807086 3.010602 2.190322 3.951261 2.696322 3.490751 2.201048 1.104158 4.520357 4.402154 4.744795 5.027863 5.751278 5.921746 5.134231 6.735279 6.440934 6.076800 7.836074 7.565664 8.202333 2.698733 2.588425 4.712762 4.636373 2.625792 3.760092 3.688188 3.043568 2.389746 0.000000 6.111108 3.385112 8.207770 3.903283 2.198137 3.621017 3.483823 2.851650 2.179690 1.103388 5.433471 4.604513 4.160114 6.199440 4.848606 6.942030 6.590332 7.910595 7.133796 7.605455 8.877748 8.182199 9.000155 3.951787 2.487611 4.603856 4.001683 3.822996 4.346328 2.510890 2.361393 2.840431 1.776724 0.000000 2.119913 2.810814 4.925953 2.197143 4.070723 2.988959 2.969942 3.975874 4.284565 4.793965 1.109179 3.114228 4.307867 2.175268 5.562783 2.709582 3.424613 4.147164 2.647829 4.615398 5.125571 3.998039 5.071059 3.062780 4.923902 2.248131 3.761824 3.685407 2.690372 4.965179 4.925466 4.668201 5.154334 5.773349 0.000000 2.423702 2.154530 7.172455 2.763151 4.640955 3.459391 4.236605 4.692936 2.797595 4.165858 3.097171 1.097729 5.888049 4.467532 7.027471 5.703924 4.835760 6.935654 6.070338 6.258163 8.192104 7.452539 8.415798 2.638665 5.723186 3.752798 3.624148 4.821251 4.852473 5.119008 3.205695 2.459464 4.447041 4.968303 3.495380 0.000000 2.531736 2.156763 7.186195 2.927606 4.643100 2.684359 4.212714 4.202171 3.449219 4.686320 2.804789 1.097872 5.066675 4.324453 6.132074 5.232153 5.150017 6.624993 5.194304 6.547572 7.692897 6.489159 7.639546 3.426350 5.723700 2.572109 2.730240 5.064529 4.451073 4.749517 3.654674 3.655739 5.245637 5.464696 2.584220 1.780131 0.000000 3.856010 2.135040 8.423806 3.524603 4.543966 2.766652 4.652775 4.067959 2.613576 4.101248 4.096996 1.102145 5.263474 5.597493 6.162791 6.603160 6.250148 7.963078 6.616920 7.668629 9.074959 7.907601 9.054546 3.774548 5.617307 3.299028 2.384834 5.488627 5.175754 4.203006 2.367585 2.773009 4.766557 4.607185 4.086149 1.813794 1.805868 0.000000 5.658110 4.015007 6.555757 3.920032 2.903338 2.899226 2.991812 2.238525 4.790404 4.372409 4.306900 5.196843 1.101436 4.722677 2.121637 4.434955 5.910076 5.511547 3.668333 6.697280 5.868601 4.203254 5.312246 4.935032 3.039129 2.572693 3.661218 3.820674 2.266061 3.111324 5.113366 5.756214 5.069029 4.842413 3.795152 6.005631 5.097477 5.646052 0.000000 0.991019 4.040889 4.821686 3.278042 5.792756 4.939444 4.550158 6.052952 5.234466 6.006621 2.029537 3.666924 6.684932 2.544407 7.977015 3.635372 2.855064 4.630125 4.290489 4.066604 5.865737 5.574303 6.260300 3.340284 6.694943 4.491457 5.539909 4.841766 4.648497 6.927986 5.982363 5.068169 6.026099 7.064795 2.507002 3.289591 3.240921 4.713682 6.232353 0.000000 7.958230 5.880872 8.866037 6.178565 4.568979 4.479716 5.225371 3.538006 6.353725 5.843442 6.690714 6.969023 2.140981 7.183507 1.094883 6.799568 8.364751 7.769261 5.852881 9.103753 7.872420 6.017645 7.080153 7.151027 4.378701 4.383893 4.757486 5.997751 4.661242 3.715600 6.317856 7.435227 6.690169 5.877846 6.083261 7.919391 6.902313 7.101306 2.463117 8.564110 0.000000 7.843124 5.226616 9.507990 5.895850 4.001835 3.881077 5.101060 2.808875 5.337443 4.888451 6.742430 6.291255 2.148136 7.503662 1.097308 7.472587 8.574618 8.567744 6.751666 9.490904 8.941106 7.237290 8.345041 6.740720 3.920882 4.231439 3.903649 5.931919 4.917261 2.430567 5.062730 6.437330 5.860287 4.659591 6.278098 7.252161 6.460459 6.188868 3.113644 8.604938 1.864259 0.000000 2.629752 4.498139 3.413305 3.129567 5.241916 5.629560 3.887248 6.168803 5.116958 5.311704 2.719632 4.827449 6.907315 2.174685 8.259588 3.453125 1.094881 3.874603 4.716599 2.186757 5.305146 5.912827 6.163391 2.602856 5.876894 5.485214 6.500304 3.523337 4.278498 7.032631 6.153808 4.792919 4.857205 6.390705 3.771819 4.287060 4.951612 5.868883 6.454755 2.708785 8.886973 8.881649 0.000000 3.986869 4.355256 4.694446 3.651851 4.638976 3.935801 3.582471 4.416615 5.721380 5.823976 2.787110 4.948272 4.038031 2.832365 5.116940 2.206462 4.216725 3.485147 1.096514 4.944194 3.938709 2.148913 3.441410 4.610352 5.155742 2.967844 4.750887 4.199077 2.693092 5.486626 6.315062 6.308102 6.218676 6.706224 2.008505 5.466010 4.371105 5.794203 3.127976 4.094748 5.284084 6.068314 4.966051 0.000000 4.932326 6.740566 2.077896 5.213052 6.798708 7.651551 5.381615 7.893018 7.296935 7.105798 4.715271 7.264712 8.335009 3.442825 9.632706 3.906473 2.195290 3.321826 5.336819 1.095784 4.484601 6.091508 5.740210 4.826825 7.106907 7.387111 8.637944 4.666582 5.505232 8.825698 8.380259 7.054488 6.487435 8.128229 5.576534 6.797327 7.303561 8.319674 7.682230 4.710954 10.075700 10.384453 2.518838 6.031502 0.000000 6.980221 8.249379 2.579904 6.834936 7.654272 8.328507 6.323517 8.281431 9.199372 8.753694 6.042855 9.032608 7.868291 4.634199 8.852867 3.471839 4.798718 2.163060 3.936132 3.921129 1.093750 3.455559 2.183932 7.198389 7.647493 7.654704 9.354515 5.939758 5.633127 9.349604 10.126626 9.490934 8.546533 9.674295 6.151596 9.093270 8.696593 10.059667 6.845658 6.675837 8.782038 9.876575 5.860846 5.032147 4.565917 0.000000 6.329289 6.697499 5.321659 5.945335 6.383244 6.039435 5.464558 6.135121 7.955616 7.784965 5.148200 7.383722 5.223394 4.710945 5.908773 3.455576 5.899837 3.933812 2.162595 6.111966 3.432827 1.095185 2.187348 6.865582 6.553684 5.088100 6.799536 5.865698 4.389116 7.146365 8.516979 8.623558 8.148536 8.559292 4.463708 7.931965 6.774913 8.169507 4.152199 6.258230 5.605310 6.989659 6.859685 2.466220 7.176195 4.357586 0.000000 7.537594 8.344749 4.570905 7.231533 7.708610 7.969710 6.604248 7.888735 9.462103 9.067101 6.412592 9.130140 7.072430 5.400500 7.800362 3.959399 6.146831 3.449492 3.442601 5.760068 2.164599 2.190035 1.094471 7.922584 7.681497 7.130673 8.876597 6.592162 5.621794 8.931742 10.204823 9.994780 9.160011 9.889605 6.081882 9.471049 8.625710 10.041662 5.975378 7.308591 7.468075 8.891402 7.234008 4.331055 6.646208 2.530241 2.510451 0.000000 0.3925384 0.1916747 0.1545064 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= 273 274 275 275 275 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15970 LenP2D= 50740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.21D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.918472776142 -960.014395283805 -0.095922507662 -960.242554427736 -0.228159143932 -960.259114782012 -0.016560354275 -960.272363448908 -0.013248666897 -960.276889978270 -0.004526529362 -960.277023833618 -0.000133855348 -960.277047987175 -0.000024153556 -960.276848359008 0.000199628167 -960.276859284187 -0.000010925179 -960.276857361921 0.000001922265 -960.276859753106 -0.000002391184 -960.276859805362 -0.000000052257 -960.276859806360 -0.000000000997 -960.276859806470 -0.000000000111 -960.276859806500 -0.000000000030 -960.276859806528 -0.000000000028 -960.276859807 17 9.568903778925e+02 -6.248824197782e+03 2.312675590723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.94851010e+00 -3.66957032e-01 7.18258470e-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 8 7 7 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 -0.007645957 -0.026852352 0.015671803 -0.005460347 -0.006927820 0.011448199 0.009207969 -0.031591925 -0.016852565 -0.001985244 -0.000658159 -0.001698988 0.000210265 -0.007737991 0.001682940 -0.000849058 -0.009644689 -0.002523556 0.002483552 0.003729199 -0.010810649 -0.003371244 0.010645970 -0.004726834 0.003922662 0.002490317 0.002703338 -0.005878984 0.000145446 -0.013959962 -0.003453268 0.007293788 -0.003801289 -0.017333791 0.002187017 0.001054091 0.000677898 -0.004778128 0.002238838 -0.034417393 -0.007332787 0.000451790 -0.001629277 0.010286934 0.000527758 -0.016575529 0.009073123 0.010449458 -0.014128031 -0.002325141 0.005725446 0.001134678 0.004562154 0.002415931 0.003572179 0.026356915 0.007209724 0.038346532 -0.004255881 -0.016962407 0.029232605 0.026377864 -0.002839885 -0.020899869 0.003128213 0.010373562 0.023990175 -0.006949798 -0.013367566 0.001113478 -0.005675600 0.002104225 -0.000026184 0.003872793 -0.000939195 0.004030156 0.000479725 0.001696759 -0.002156261 -0.002582080 0.003432507 0.001046775 -0.001232503 -0.003168840 0.004572424 0.003006233 0.004009562 -0.003332314 0.003031046 -0.002452661 -0.001530416 -0.001159906 0.005667058 0.001488406 -0.004686240 0.002922674 0.002255386 -0.001184522 -0.004583555 -0.003968552 0.002896185 -0.001059317 0.002092889 0.018851558 -0.004256774 0.005178686 -0.000216533 0.003888031 0.006767433 -0.004458085 -0.000998032 -0.007526875 -0.000621176 -0.002525448 0.009827699 -0.004392119 0.000919281 0.013146066 -0.003482728 0.010751061 0.002070810 0.007304146 0.000382479 -0.007852087 0.003587255 -0.001171263 -0.005012109 -0.004504054 0.001479101 -0.008606515 -0.003647002 0.003141199 0.002030257 -0.006374204 -0.003370464 0.002281378 -0.004647065 -0.002598285 -0.001608109 0.005239940 0.002995743 0.004567053 0.003372666 -0.000675022 0.038346532 0.009489474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.305293268682 -960.305305627899 -0.000012359217 -960.305305263847 0.000000364052 -960.305305759814 -0.000000495967 -960.305305773026 -0.000000013211 -960.305305776154 -0.000000003129 -960.305305776330 -0.000000000176 -960.305305776402 -0.000000000072 -960.305305776 8 9.553617886264e+02 -6.183288961065e+03 2.280967897554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.896862 -14.262108 -14.099254 -10.105917 -10.104452 -10.095034 -10.092940 -10.076043 -10.050956 -10.048014 -10.046926 -10.045256 -10.041339 -10.039092 -10.038269 -10.036870 -10.024663 -10.024426 -10.019899 -10.015548 -10.009283 -10.008805 -10.004485 -1.075524 -1.061254 -0.968855 -0.903319 -0.885459 -0.872014 -0.858374 -0.842017 -0.805339 -0.793966 -0.787759 -0.778497 -0.763619 -0.726032 -0.722694 -0.704470 -0.680987 -0.675407 -0.643999 -0.639059 -0.622962 -0.616132 -0.601335 -0.595710 -0.589684 -0.578902 -0.571646 -0.551180 -0.548953 -0.538299 -0.528582 -0.521577 -0.513256 -0.511940 -0.511349 -0.509367 -0.499171 -0.495803 -0.490330 -0.485085 -0.481824 -0.480861 -0.470458 -0.468924 -0.463110 -0.452310 -0.441307 -0.429338 -0.420565 -0.418320 -0.415468 -0.409966 -0.407223 -0.405650 -0.383916 -0.359420 -0.346120 -0.335165 -0.313742 -0.301605 -0.195319 -0.155552 -0.146842 -0.133560 -0.116476 -0.081312 -0.079996 -0.076921 -0.071065 -0.066420 -0.061635 -0.053286 -0.045856 -0.035203 -0.026498 -0.021943 -0.017330 -0.009928 -0.006460 0.000074 0.010924 0.011219 0.014477 0.020759 0.025913 0.028724 0.031322 0.039259 0.042592 0.046991 0.049582 0.053195 0.056426 0.058288 0.065541 0.067985 0.071585 0.084115 0.087097 0.089658 0.092264 0.097381 0.106559 0.113752 0.115909 0.127007 0.132513 0.134872 0.140209 0.147118 0.150063 0.158048 0.160214 0.167657 0.172201 0.172389 0.183507 0.187680 0.191738 0.195165 0.196641 0.203529 0.206484 0.210764 0.215056 0.220423 0.229232 0.236193 0.243697 0.250744 0.254186 0.256469 0.261750 0.266801 0.268920 0.277972 0.281194 0.282828 0.292691 0.297136 0.301137 0.307208 0.311861 0.316224 0.320787 0.322137 0.330254 0.341374 0.343020 0.352047 0.356402 0.368406 0.373014 0.379431 0.391946 0.402778 0.408433 0.423441 0.426125 0.437155 0.444217 0.460978 0.464565 0.477945 0.485957 0.488009 0.497162 0.504711 0.521628 0.522915 0.541817 0.551003 0.572688 0.581718 0.586345 0.587213 0.624655 0.646444 0.668092 0.676592 0.682399 0.692584 0.710689 0.726441 0.744217 0.755230 0.767355 0.770085 0.798664 0.804038 0.810718 0.830016 0.834396 0.837384 0.849322 0.865588 0.875762 0.879647 0.885868 0.901857 0.916369 0.935352 0.948060 0.954767 0.976423 0.996076 1.002765 1.018213 1.027934 1.037436 1.049821 1.054418 1.061248 1.071849 1.078331 1.097272 1.109326 1.117522 1.143529 1.151014 1.171460 1.191825 1.203510 1.247659 1.265682 1.297574 1.315099 1.326717 1.351100 1.391428 1.410664 1.419806 1.624591 1.640549 22.206746 22.295795 22.353736 22.382233 22.427459 22.437140 22.439837 22.461036 22.472050 22.478940 22.520024 22.531776 22.544518 22.555025 22.567509 22.577405 22.587899 22.594758 22.649025 22.678241 31.359261 31.445949 41.405329 29.117560 22.049018 22.045562 15.958085 15.957905 15.957201 15.956542 15.955441 15.957198 15.953425 15.957640 15.953550 15.956563 15.955478 15.954794 15.952858 15.953200 15.955775 15.954005 15.955388 15.955466 15.956199 15.953871 2.067370 2.152845 1.804048 1.402219 1.607179 1.523802 1.436790 1.581409 1.522336 1.531917 1.669711 1.649285 1.624733 1.407529 1.461372 1.528675 1.537020 1.556263 1.480476 1.188489 1.146070 1.303980 1.252501 1.291580 1.566731 1.297751 1.442256 1.124862 1.265298 1.143906 1.267388 1.194567 1.243012 1.229793 1.302650 1.173300 1.248705 1.364880 1.362236 1.277082 1.417239 1.302078 1.295995 1.101378 1.364302 1.177981 1.254869 1.688621 1.485718 1.432013 1.469860 1.301570 1.206229 1.553510 1.420240 2.081687 1.164995 1.198047 1.306668 1.903156 1.583697 1.466280 1.442311 1.525188 1.682897 1.331604 1.793273 1.793876 1.584679 1.573731 1.667249 1.475992 1.207100 1.263697 1.347215 1.325245 1.298255 1.475516 1.357175 1.327060 1.368125 1.330200 1.437956 1.360648 1.454899 1.472882 1.471940 1.448368 1.472666 1.356824 1.500355 1.415007 1.345615 1.424927 1.513122 1.450199 1.452110 1.314187 1.438022 1.375336 1.494849 1.305292 1.469043 1.523564 1.437055 1.406273 1.708948 1.410779 1.315303 1.703902 1.613883 1.451099 1.383381 1.580613 1.678076 1.505377 1.743502 1.454024 1.639307 1.490106 1.466319 1.318894 1.650389 1.486937 1.472732 1.695539 1.790544 1.611918 1.758265 1.833875 1.922621 1.998184 1.819621 1.980681 1.793880 1.819958 1.805992 1.705529 1.785778 2.171128 1.870678 1.874415 1.881891 2.055843 1.975584 1.837068 1.931363 1.813311 2.181428 2.474809 2.101271 2.081419 1.760880 1.855487 1.755954 1.897853 1.922775 2.016287 1.852921 2.177880 2.696261 1.859270 2.019108 2.261402 2.014014 2.195200 2.046836 2.074583 2.114164 3.188282 2.347364 2.260270 2.338142 2.258256 2.295382 2.216180 2.293397 2.436885 2.450857 2.167392 2.334424 2.614399 2.430288 2.808917 2.608980 2.844373 2.884910 2.771521 2.935195 3.012690 2.801201 2.973717 2.906833 2.879328 2.750791 2.779712 2.910908 2.804112 2.752613 2.927238 2.836577 2.920957 2.790864 2.890557 2.999504 2.796576 2.740403 2.841091 2.739528 2.753182 2.847219 2.745341 2.902742 2.756038 2.690331 2.720287 2.734761 2.921655 2.972880 2.908115 2.967175 2.803902 2.856945 3.029819 3.130163 3.046103 2.904516 3.171492 2.898138 3.523820 3.434323 3.143859 4.978282 4.242824 57.409210 57.403053 57.398092 57.405655 57.400103 57.406357 57.410866 57.406123 57.401437 57.401065 57.404123 57.392788 57.396213 57.398755 57.380751 57.397118 57.399350 57.399812 57.396309 57.381084 80.067345 80.068812 105.846948 9.553617886264D+02 PT12218.900S 2017-05-18T13:16:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13232 0.85947 0.94006 0.93256 1.14529 1.07898 1.22145 0.36898 0.35260 0.42815 1.15950 0.83071 0.82820 0.80224 0.98984 0.99215 0.99125 0.19316 0.15607 0.17262 1.15982 0.83020 0.89521 0.76552 1.08479 0.91220 0.90736 0.24720 -0.05813 0.24371 1.17449 0.81385 0.73816 0.57473 0.73206 0.95106 0.86237 -0.02469 0.16927 0.03864 1.17432 0.81404 0.72034 0.60275 0.84391 0.87149 0.90070 -0.00111 0.04975 0.16136 1.17441 0.81397 0.73640 0.66647 0.96937 0.70735 0.92716 0.32147 0.02518 0.13895 1.17423 0.81408 0.71718 0.68479 0.90423 0.88513 0.89083 0.10966 0.15139 0.21198 1.17430 0.81403 0.72365 0.61803 0.92312 0.87781 0.83174 0.09058 0.05562 0.03157 1.17440 0.81403 0.73734 0.63737 0.83165 0.94731 0.82406 0.14871 0.19978 0.08099 1.17425 0.81418 0.72057 0.65598 0.92351 0.88781 0.86299 0.20428 0.13840 0.10943 1.17440 0.81385 0.73055 0.68490 0.89340 0.79485 0.87011 0.09535 0.07686 0.15324 1.17429 0.81416 0.74134 0.70950 0.96885 0.91343 0.79167 0.15999 0.18117 0.10008 1.17444 0.81407 0.75784 0.43635 0.91838 0.90110 0.76744 0.07351 -0.01531 0.25572 1.17436 0.81380 0.74924 0.41832 0.85515 0.91708 0.81935 -0.12212 -0.08309 0.09764 1.17448 0.81420 0.75840 0.62525 0.93744 0.94389 0.71875 0.20378 0.15397 0.25087 1.17433 0.81373 0.74776 0.49651 0.88339 0.89982 0.82795 -0.12035 -0.03157 0.06962 1.17435 0.81397 0.74864 0.56383 0.89658 0.92331 0.80588 0.11937 0.14031 0.14242 1.17439 0.81379 0.76335 0.41850 0.88832 0.88057 0.80693 0.10698 0.02552 0.20494 1.17434 0.81398 0.74845 0.55408 0.90101 0.89542 0.82766 0.20167 0.07527 0.21222 1.17442 0.81412 0.76952 0.51450 0.86173 0.90760 0.81423 0.16404 0.15789 0.19946 1.17442 0.81397 0.75849 0.56193 0.90308 0.89086 0.80901 0.17383 0.03437 0.16947 1.17442 0.81407 0.75653 0.55106 0.87411 0.91843 0.80619 0.02865 0.14681 0.18241 1.17442 0.81412 0.75765 0.55522 0.88403 0.92128 0.79598 0.08140 0.10062 0.13490 0.51342 0.17990 0.51352 0.20790 0.51419 0.20677 0.51237 0.20901 0.51038 0.21277 0.51424 0.21996 0.51550 0.23710 0.51389 0.20566 0.51232 0.21164 0.51254 0.23646 0.51109 0.22216 0.51761 0.25423 0.50476 0.20522 0.50877 0.21830 0.50936 0.24708 0.51471 0.24576 0.47703 0.14263 0.51029 0.24693 0.51124 0.25769 0.51144 0.22334 0.51852 0.27623 0.51361 0.22724 0.50882 0.20956 0.51398 0.24195 0.51259 0.23284 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 O N N 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 -0.459871 -0.115735 0.012125 -0.029930 -0.137550 -0.480739 -0.543489 -0.140450 -0.395647 -0.491403 -0.287515 -0.554499 -0.083551 0.360269 -0.581025 0.238809 -0.328662 -0.083296 -0.404088 -0.377510 -0.289412 -0.252697 -0.219614 0.306676 0.278584 0.279036 0.278624 0.276853 0.265799 0.247401 0.280449 0.276038 0.251005 0.266749 0.228152 0.290018 0.272930 0.243554 0.239531 0.380343 0.242783 0.231071 0.265218 0.205256 0.259145 0.281619 0.244077 0.254570 1.00000 -3.81305318e+00 -3.81858370e-01 8.54273380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.6918 -0.9706 2.1713 9.9794 -90.2427 -108.7649 -125.6346 9.7522 1.9346 0.2848 17.9714 -0.5509 -17.4205 9.7522 1.9346 0.2848 -100.9500 19.1348 14.6315 17.0486 31.8263 10.7826 -13.3856 -18.2197 5.3586 5.2705 -5516.7664 -2316.2299 -969.7763 351.9901 38.9032 25.8323 75.1673 62.8623 5.5307 -1218.1164 -1179.6922 -593.4700 -35.4752 36.3471 41.5574 0 -960.3053058 8.853E-9 8.219E-6 13.3612839,-0.4095473,-12.9517366,7.2505019,1.4383162,0.2117573 C01[X(C20H25N2O1)] -3.5021737 -0.3111833 0.8250595 @ -0.000021412 -0.000010021 -0.000000724 -0.000006173 -0.000003759 0.000004091 0.000003667 -0.000006962 0.000001024 -0.000008975 0.000008188 -0.000024314 0.000005716 0.000007644 -0.000004107 -0.000001868 -0.000008684 0.000011286 0.000001646 -0.000007842 0.000003427 0.000002865 0.000010015 -0.000008454 -0.000000060 -0.000005223 -0.000005916 -0.000005609 0.000003923 -0.000009231 0.000040020 0.000007141 -0.000001184 0.000010816 -0.000019384 -0.000008439 0.000000350 -0.000001609 0.000008588 -0.000029877 -0.000017138 0.000008065 -0.000002051 0.000002948 0.000013114 0.000011899 0.000008967 0.000001376 0.000004023 0.000006622 0.000007932 0.000000661 0.000008739 0.000009624 -0.000004438 -0.000011638 0.000007326 0.000003240 0.000007914 -0.000012087 -0.000000476 -0.000011201 0.000005376 0.000004846 0.000001371 0.000008802 -0.000004319 0.000003206 0.000016251 0.000000269 0.000003262 -0.000003338 0.000003170 0.000006463 0.000001097 -0.000003336 -0.000001108 -0.000006536 -0.000004159 -0.000003454 -0.000006495 0.000002019 0.000004403 -0.000003164 0.000001400 0.000001833 0.000003188 0.000002004 0.000004980 -0.000001995 -0.000000702 -0.000002504 -0.000010486 0.000002797 0.000003162 -0.000013607 0.000002446 0.000005508 -0.000006161 0.000001130 0.000009535 -0.000004725 -0.000004261 0.000001051 -0.000001638 -0.000003844 0.000000253 -0.000014853 -0.000010706 0.000000091 -0.000003269 -0.000006888 -0.000001663 -0.000005853 0.000004557 -0.000000345 0.000003997 0.000000197 -0.000005619 -0.000006053 0.000003269 0.000000450 0.000007747 0.000001296 0.000001523 0.000001938 0.000000311 0.000000347 -0.000011794 -0.000003274 -0.000003242 0.000008457 0.000005397 0.000001023 0.000002663 0.000002562 0.000006667 0.000011388 -0.000002509 -0.000004286 0.000013884 0.000002363 -0.000001549 0.000013782 284.2267999999998 AuxInfo=1/0/N:15,12,13,22,23,19,21,17,10,20,9,7,6,8,5,16,14,18,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,16.3,17.3,18.3,21.2,22.4/rA:48ON4N2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5s6;s2;s5s9;s1s4;s2;s8;s11;s13;s14;s14;s3s16;s16;s3s17;s18;s19;s21s22;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s15;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000052514 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H25N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 1 1 AuxInfo=1/0/N:15,12,13,22,23,19,21,17,10,20,9,7,6,8,5,16,14,18,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,16.3,17.3,18.3,21.2,22.4/rA:48ON4N2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5s6;s2;s5s9;s1s4;s2;s8;s11;s13;s14;s14;s3s16;s16;s3s17;s18;s19;s21s22;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s15;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15636.inp" -scrdir="/scratch/" chk=000052514-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 000052514 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000528 0.000085 0.086001 0.024979 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.454906e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1986.6540235136 280 652 280 83 83 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:15,12,13,22,23,19,21,17,10,20,9,7,6,8,5,16,14,18,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,16.3,17.3,18.3,21.2,22.4/rA:48ON4N2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5s6;s2;s5s9;s1s4;s2;s8;s11;s13;s14;s14;s3s16;s16;s3s17;s18;s19;s21s22;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s15;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.083557 0.000000 5.082325 6.671887 0.000000 2.418635 1.575075 5.127297 0.000000 4.949300 2.613429 6.447819 2.549577 0.000000 4.102965 1.545095 7.188363 2.548190 2.507943 0.000000 3.825342 2.518416 4.964888 1.557773 1.547561 2.787908 0.000000 5.217687 2.556315 7.328952 3.124634 1.563111 1.559164 2.538374 0.000000 4.245697 1.549125 7.490417 2.506404 2.514180 2.507298 3.026013 2.824734 0.000000 5.068552 2.542824 7.191984 2.829908 1.548919 3.043595 2.515031 2.523645 1.550141 0.000000 1.472657 2.632182 4.401603 1.551036 3.871279 3.313503 2.595580 4.172430 3.909092 4.372279 0.000000 2.778854 1.522511 7.350718 2.603680 4.132986 2.505571 3.906932 3.873091 2.489446 3.867010 3.024262 0.000000 5.990139 3.797499 7.399939 4.072010 2.582085 2.529471 3.208968 1.517083 4.319528 3.892307 4.754512 5.009265 0.000000 2.472821 3.956871 2.871586 2.526453 4.451656 4.541079 2.925576 5.049211 5.024883 5.118737 1.531712 4.522849 5.392635 0.000000 7.286858 4.961440 8.616649 5.397834 3.679814 3.582072 4.515479 2.539893 5.321891 4.846624 6.082534 6.082703 1.354720 6.718510 0.000000 3.714778 4.894843 2.502238 3.567432 4.934969 5.080198 3.466565 5.390568 6.026619 5.928011 2.611501 5.575606 5.326366 1.443442 6.548562 0.000000 2.892819 4.678887 2.444348 3.174328 5.119244 5.558529 3.626675 5.997076 5.466343 5.502141 2.520907 5.173208 6.508219 1.401804 7.847639 2.449837 0.000000 4.847822 6.194776 1.389800 4.753362 5.939023 6.443272 4.477490 6.586090 7.185950 6.913539 3.909703 6.916420 6.448300 2.471940 7.612473 1.456365 2.781146 0.000000 4.312163 5.013724 3.777023 4.011584 5.003140 4.770098 3.771922 5.068472 6.279220 6.211695 3.096790 5.694057 4.668732 2.553837 5.755133 1.435890 3.800305 2.479884 0.000000 4.268744 6.018628 1.345034 4.468157 6.076386 6.795863 4.589747 7.057072 6.729592 6.556763 3.843613 6.594714 7.402344 2.450598 8.697018 2.810769 1.429607 2.341191 4.242021 0.000000 6.120747 7.293697 2.407534 5.939490 6.802525 7.307621 5.463354 7.322793 8.317817 7.946469 5.107153 8.064215 6.902183 3.789218 7.913356 2.498250 4.212313 1.431461 2.842887 3.632646 0.000000 5.680202 6.307875 4.227016 5.344719 5.995289 5.883357 4.888046 5.996224 7.532891 7.330182 4.493659 7.028659 5.291686 3.815348 6.168169 2.464298 4.910732 2.838764 1.397491 5.035203 2.447641 0.000000 6.466852 7.344480 3.694033 6.184939 6.829143 7.074888 5.636447 7.071942 8.470259 8.130371 5.341900 8.115333 6.402832 4.306054 7.270953 2.865045 5.082006 2.455028 2.458391 4.794537 1.395342 1.430719 0.000000 2.484939 2.130316 5.181995 1.105597 3.081091 3.437058 2.211800 3.935091 2.522516 2.871700 2.145825 2.886780 5.025413 2.853092 6.325940 4.112864 2.990874 5.103423 4.831929 4.282581 6.405959 6.166553 6.853322 0.000000 5.902689 3.715229 6.653339 3.500594 1.101859 3.468134 2.187933 2.195382 3.478797 2.192852 4.733639 5.234704 2.734502 5.055896 3.600850 5.337092 5.657958 6.156195 5.380646 6.416700 6.874825 6.185443 6.889619 3.955802 0.000000 3.806081 2.141444 6.703518 2.661854 3.106356 1.103193 2.928044 2.220047 3.439614 3.922646 2.893904 2.825540 2.589666 4.062076 3.690801 4.406445 5.255571 5.820557 3.903894 6.445879 6.595592 4.987924 6.254718 3.704020 3.981189 0.000000 4.709038 2.146754 8.226840 3.479639 3.389753 1.102530 3.864710 2.221050 2.848607 3.646378 4.166497 2.559648 3.105806 5.507915 3.841540 6.072344 6.512974 7.468544 5.678683 7.799311 8.315123 6.753470 8.012100 4.250951 4.301744 1.784200 0.000000 4.206435 3.383684 4.415194 2.172483 2.195419 3.865859 1.102503 3.500154 3.629402 2.877592 3.077541 4.699357 4.105164 2.935534 5.348502 3.487672 3.252455 4.181510 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3.062781 4.923902 2.248131 3.761825 3.685407 2.690373 4.965180 4.925467 4.668202 5.154335 5.773350 0.000000 2.423702 2.154530 7.172454 2.763150 4.640954 3.459390 4.236604 4.692935 2.797594 4.165858 3.097171 1.097728 5.888049 4.467532 7.027471 5.703924 4.835761 6.935654 6.070338 6.258163 8.192104 7.452539 8.415798 2.638665 5.723185 3.752798 3.624148 4.821250 4.852473 5.119007 3.205694 2.459464 4.447041 4.968302 3.495380 0.000000 2.531736 2.156763 7.186194 2.927606 4.643100 2.684359 4.212713 4.202170 3.449219 4.686319 2.804788 1.097872 5.066675 4.324453 6.132074 5.232153 5.150017 6.624993 5.194303 6.547571 7.692897 6.489159 7.639545 3.426350 5.723699 2.572109 2.730240 5.064528 4.451073 4.749517 3.654673 3.655739 5.245637 5.464695 2.584220 1.780131 0.000000 3.856010 2.135040 8.423806 3.524603 4.543966 2.766652 4.652776 4.067959 2.613576 4.101248 4.096996 1.102145 5.263474 5.597493 6.162791 6.603160 6.250148 7.963078 6.616920 7.668629 9.074959 7.907601 9.054546 3.774548 5.617307 3.299028 2.384833 5.488627 5.175755 4.203006 2.367585 2.773010 4.766557 4.607185 4.086150 1.813794 1.805868 0.000000 5.658109 4.015006 6.555757 3.920032 2.903338 2.899226 2.991812 2.238525 4.790404 4.372408 4.306900 5.196843 1.101437 4.722676 2.121637 4.434954 5.910075 5.511547 3.668332 6.697280 5.868600 4.203253 5.312246 4.935032 3.039129 2.572692 3.661219 3.820673 2.266060 3.111323 5.113366 5.756214 5.069029 4.842413 3.795152 6.005630 5.097477 5.646052 0.000000 0.991019 4.040889 4.821686 3.278042 5.792756 4.939444 4.550157 6.052951 5.234465 6.006621 2.029536 3.666925 6.684931 2.544406 7.977015 3.635372 2.855063 4.630124 4.290488 4.066604 5.865737 5.574303 6.260300 3.340284 6.694943 4.491457 5.539908 4.841766 4.648497 6.927985 5.982363 5.068169 6.026098 7.064794 2.507001 3.289592 3.240921 4.713682 6.232352 0.000000 7.958230 5.880871 8.866037 6.178565 4.568980 4.479716 5.225371 3.538006 6.353726 5.843442 6.690714 6.969023 2.140982 7.183507 1.094883 6.799568 8.364751 7.769261 5.852882 9.103753 7.872420 6.017646 7.080153 7.151028 4.378702 4.383893 4.757487 5.997751 4.661242 3.715600 6.317857 7.435228 6.690170 5.877846 6.083262 7.919390 6.902313 7.101307 2.463118 8.564110 0.000000 7.843123 5.226616 9.507989 5.895850 4.001835 3.881077 5.101061 2.808875 5.337443 4.888450 6.742430 6.291254 2.148136 7.503662 1.097308 7.472587 8.574618 8.567744 6.751666 9.490904 8.941106 7.237290 8.345041 6.740721 3.920882 4.231439 3.903650 5.931918 4.917260 2.430567 5.062730 6.437330 5.860286 4.659591 6.278098 7.252160 6.460459 6.188868 3.113644 8.604937 1.864260 0.000000 2.629752 4.498139 3.413305 3.129567 5.241916 5.629560 3.887248 6.168803 5.116958 5.311705 2.719632 4.827450 6.907316 2.174685 8.259588 3.453126 1.094881 3.874603 4.716599 2.186757 5.305146 5.912826 6.163391 2.602857 5.876894 5.485214 6.500305 3.523338 4.278498 7.032631 6.153808 4.792919 4.857205 6.390705 3.771819 4.287061 4.951612 5.868883 6.454755 2.708784 8.886973 8.881649 0.000000 3.986869 4.355256 4.694446 3.651851 4.638976 3.935801 3.582471 4.416614 5.721380 5.823976 2.787110 4.948272 4.038030 2.832366 5.116940 2.206461 4.216725 3.485147 1.096514 4.944194 3.938709 2.148912 3.441410 4.610353 5.155742 2.967843 4.750887 4.199077 2.693092 5.486626 6.315062 6.308102 6.218676 6.706224 2.008505 5.466010 4.371105 5.794204 3.127975 4.094748 5.284084 6.068313 4.966051 0.000000 4.932325 6.740565 2.077896 5.213053 6.798707 7.651551 5.381614 7.893017 7.296934 7.105798 4.715271 7.264712 8.335009 3.442825 9.632706 3.906473 2.195289 3.321825 5.336819 1.095784 4.484600 6.091508 5.740210 4.826825 7.106907 7.387111 8.637944 4.666582 5.505233 8.825698 8.380258 7.054488 6.487435 8.128229 5.576533 6.797327 7.303561 8.319674 7.682229 4.710954 10.075700 10.384453 2.518838 6.031502 0.000000 6.980221 8.249379 2.579904 6.834936 7.654272 8.328507 6.323516 8.281430 9.199372 8.753694 6.042855 9.032609 7.868292 4.634199 8.852868 3.471839 4.798718 2.163060 3.936133 3.921128 1.093750 3.455559 2.183933 7.198390 7.647493 7.654704 9.354516 5.939758 5.633128 9.349604 10.126626 9.490934 8.546533 9.674296 6.151596 9.093270 8.696593 10.059668 6.845658 6.675837 8.782039 9.876575 5.860845 5.032147 4.565916 0.000000 6.329289 6.697498 5.321659 5.945335 6.383243 6.039434 5.464558 6.135120 7.955616 7.784965 5.148200 7.383722 5.223393 4.710945 5.908773 3.455575 5.899836 3.933812 2.162595 6.111965 3.432827 1.095185 2.187348 6.865582 6.553683 5.088100 6.799537 5.865698 4.389116 7.146365 8.516979 8.623558 8.148536 8.559291 4.463708 7.931964 6.774913 8.169506 4.152198 6.258229 5.605310 6.989658 6.859685 2.466220 7.176195 4.357586 0.000000 7.537594 8.344747 4.570905 7.231533 7.708609 7.969709 6.604247 7.888734 9.462102 9.067100 6.412592 9.130140 7.072430 5.400500 7.800362 3.959398 6.146830 3.449492 3.442601 5.760068 2.164599 2.190035 1.094470 7.922584 7.681496 7.130672 8.876598 6.592161 5.621793 8.931741 10.204822 9.994780 9.160011 9.889605 6.081882 9.471048 8.625710 10.041662 5.975378 7.308591 7.468074 8.891402 7.234008 4.331054 6.646208 2.530241 2.510451 0.000000 C20H25N2O(1+) 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 0 284.2267999999998 AuxInfo=1/0/N:15,12,13,22,23,19,21,17,10,20,9,7,6,8,5,16,14,18,4,11,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,16.3,17.3,18.3,21.2,22.4/rA:48ON4N2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5s6;s2;s5s9;s1s4;s2;s8;s11;s13;s14;s14;s3s16;s16;s3s17;s18;s19;s21s22;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s15;s15;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3925384 0.1916747 0.1545064 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= 17766 NPrTT= 89811 LenC2= 15970 LenP2D= 50740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.21D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 273 273 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.972471118145 -960.046813219831 -0.074342101686 -960.265307710329 -0.218494490498 -960.280339132650 -0.015031422321 -960.300091446814 -0.019752314165 -960.304905572680 -0.004814125866 -960.305077896530 -0.000172323850 -960.305106302686 -0.000028406156 -960.305109838821 -0.000003536135 -960.305279345886 -0.000169507065 -960.305288157002 -0.000008811116 -960.305287545228 0.000000611774 -960.305288292597 -0.000000747369 -960.305288308687 -0.000000016090 -960.305288309458 -0.000000000771 -960.305288309791 -0.000000000334 -960.305288309846 -0.000000000055 -960.305288310 17 9.553619128833e+02 -6.183289331649e+03 2.280968106942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257674 IEndB= 257674 NGot= 402653184 MDV= 402490831 LenX= 402490831 LenY= 402411990 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652420 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= 810000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 5.36D+02 1.38D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.11D+02 2.00D+00. 145 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.62D-01 6.72D-02. 144 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.72D-04 1.41D-03. 83 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 2.83D-08 1.87D-05. 6 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 4.31D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.86D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 674 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.118 -13.997 257.585 -17.406 -23.914 162.682 417.234 -34.548 519.193 -60.816 -82.313 304.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10976.400S 2017-05-18T14:02:13.000+02:00 -18.89686 -14.26211 -14.09925 -10.10591 -10.10446 -10.09503 -10.09294 -10.07604 -10.05096 -10.04802 -10.04692 -10.04525 -10.04132 -10.03910 -10.03827 -10.03687 -10.02467 -10.02443 -10.01990 -10.01554 -10.00928 -10.00881 -10.00448 -1.07552 -1.06125 -0.96885 -0.90331 -0.88546 -0.87202 -0.85837 -0.84202 -0.80534 -0.79396 -0.78776 -0.77850 -0.76362 -0.72603 -0.72269 -0.70447 -0.68099 -0.67541 -0.64400 -0.63906 -0.62296 -0.61613 -0.60134 -0.59570 -0.58968 -0.57891 -0.57165 -0.55118 -0.54895 -0.53829 -0.52858 -0.52157 -0.51326 -0.51194 -0.51135 -0.50936 -0.49917 -0.49580 -0.49033 -0.48508 -0.48182 -0.48086 -0.47046 -0.46892 -0.46311 -0.45231 -0.44131 -0.42934 -0.42056 -0.41832 -0.41547 -0.40997 -0.40722 -0.40565 -0.38392 -0.35942 -0.34613 -0.33517 -0.31374 -0.30160 -0.19532 -0.15555 -0.14684 -0.13355 -0.11648 -0.08131 -0.08000 -0.07691 -0.07106 -0.06642 -0.06163 -0.05328 -0.04585 -0.03520 -0.02650 -0.02194 -0.01733 -0.00993 -0.00645 0.00008 0.01093 0.01123 0.01447 0.02076 0.02592 0.02873 0.03132 0.03926 0.04259 0.04699 0.04959 0.05320 0.05644 0.05829 0.06555 0.06799 0.07159 0.08412 0.08710 0.08966 0.09226 0.09738 0.10656 0.11375 0.11592 0.12702 0.13252 0.13488 0.14021 0.14712 0.15007 0.15807 0.16021 0.16766 0.17221 0.17241 0.18351 0.18769 0.19174 0.19517 0.19664 0.20357 0.20648 0.21077 0.21506 0.22042 0.22923 0.23620 0.24370 0.25075 0.25420 0.25648 0.26175 0.26680 0.26892 0.27803 0.28120 0.28284 0.29270 0.29714 0.30114 0.30720 0.31187 0.31623 0.32078 0.32215 0.33026 0.34138 0.34303 0.35205 0.35641 0.36841 0.37302 0.37944 0.39194 0.40278 0.40844 0.42345 0.42613 0.43716 0.44422 0.46099 0.46457 0.47796 0.48596 0.48802 0.49716 0.50468 0.52164 0.52292 0.54181 0.55099 0.57269 0.58173 0.58635 0.58720 0.62465 0.64644 0.66808 0.67660 0.68239 0.69258 0.71070 0.72645 0.74421 0.75522 0.76736 0.77010 0.79866 0.80404 0.81072 0.83003 0.83439 0.83738 0.84932 0.86560 0.87578 0.87965 0.88587 0.90185 0.91637 0.93535 0.94806 0.95476 0.97643 0.99609 1.00276 1.01822 1.02794 1.03743 1.04981 1.05442 1.06124 1.07183 1.07832 1.09727 1.10933 1.11753 1.14354 1.15102 1.17147 1.19184 1.20352 1.24766 1.26569 1.29756 1.31510 1.32673 1.35110 1.39143 1.41066 1.41979 1.62459 1.64056 22.20675 22.29580 22.35373 22.38223 22.42746 22.43714 22.43984 22.46104 22.47205 22.47894 22.52003 22.53178 22.54453 22.55502 22.56751 22.57741 22.58790 22.59476 22.64902 22.67824 31.35926 31.44596 41.40533 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 O N N 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 -0.459882 -0.115781 0.012089 -0.030058 -0.137135 -0.480604 -0.543745 -0.140601 -0.395635 -0.491273 -0.287162 -0.554485 -0.083582 0.360083 -0.581022 0.238796 -0.328583 -0.083287 -0.404147 -0.377557 -0.289444 -0.252645 -0.219613 0.306686 0.278480 0.279005 0.278582 0.276888 0.265858 0.247417 0.280435 0.276041 0.250964 0.266696 0.228055 0.290019 0.272921 0.243546 0.239530 0.380354 0.242785 0.231091 0.265206 0.205292 0.259144 0.281630 0.244079 0.254570 1.00000 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 O N N C C C C C C C C C C C C C C C C C C C C -0.079528 -0.115781 0.012089 0.276628 0.141345 0.076984 -0.000999 0.106816 0.160841 0.026387 -0.059107 0.252001 0.155948 0.360083 -0.107147 0.238796 -0.063377 -0.083287 -0.198856 -0.118412 -0.007814 -0.008567 0.034957 0.99999 3.50352393e+00 -4.96159658e-01 -7.21804212e-01 2.46118114e+02 -1.39973038e+01 2.57584549e+02 -1.74056023e+01 -2.39140008e+01 1.62682434e+02 -5.4626 -0.1692 -0.0768 -0.0108 0.6673 4.7479 22.1940 26.5833 49.8613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6963 26.5420 49.8504 55.3936 67.2345 127.7883 141.9903 178.3653 178.9515 204.6869 215.0185 226.4820 242.8083 250.0289 267.8725 304.0596 333.8945 340.7933 348.6324 353.2948 371.3999 412.5345 418.1845 430.0537 453.6798 468.7011 491.1922 510.6676 514.4724 523.3953 537.7336 567.2903 589.1131 617.0091 652.0435 659.1641 692.1757 739.8026 767.1493 781.5883 800.3265 806.5042 810.0122 838.2614 841.6693 865.0416 866.3676 881.5722 888.6381 912.0679 934.3302 943.7188 956.4422 967.1840 972.4069 975.9677 978.7602 993.6706 995.6647 1002.1271 1007.4906 1024.6782 1028.2852 1044.3754 1058.8129 1076.5470 1093.5224 1104.3662 1109.6122 1133.2463 1145.9783 1155.7477 1162.4288 1178.0746 1180.9877 1205.0023 1217.3053 1219.5342 1235.2941 1246.9564 1251.8112 1255.3321 1264.6433 1286.0976 1289.8595 1300.1398 1304.4417 1306.5290 1323.1873 1332.3080 1336.1338 1344.9361 1351.0325 1354.3534 1365.2970 1371.7790 1377.6982 1384.5802 1428.4242 1435.1559 1443.3159 1452.0465 1453.0398 1459.1569 1475.4376 1479.3351 1483.2765 1495.6042 1506.4376 1549.1061 1579.9639 1619.0336 1658.0291 2974.1286 3005.7272 3018.1116 3026.2945 3027.5760 3028.7946 3032.3027 3034.8666 3070.5396 3076.3999 3077.3874 3087.4014 3098.0964 3099.3644 3105.2221 3120.0164 3134.5242 3145.7943 3150.0076 3156.7230 3164.5416 3169.3336 3182.1429 3207.7321 3565.7098 4.4467 4.7867 4.4742 4.3017 2.7600 3.7715 3.3949 4.2523 4.6694 2.8321 2.4456 2.2788 2.8479 1.1421 3.0437 2.5230 1.9538 3.9717 1.4158 2.3137 3.0944 3.0160 3.7374 2.9552 2.9304 3.1831 4.3694 4.9957 5.6660 6.0670 3.5778 3.2834 3.9268 5.1875 2.8117 2.2955 3.4287 2.9470 1.5067 2.1780 2.6310 5.3865 2.5573 3.2017 2.6656 2.3288 1.4926 1.7418 2.2773 2.2681 2.3402 2.0088 4.1582 1.3912 1.4285 1.2807 1.9272 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