Gaussian 09 GINC-KIMIK2028 CBGUSER 000289938 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.21149999999983 0 1 AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31771.inp" -scrdir="/scratch/" chk=000289938.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000289938 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 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 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 40 11 8 10 11 5 7 18 9 29 7 8 9 24 11 25 26 14 27 12 13 28 15 30 31 16 32 33 19 20 17 34 35 17 36 37 38 39 41 42 43 21 44 22 45 23 46 23 47 48 1.4143 0.9915 1.2123 1.491 1.4872 1.3912 1.4421 1.499 1.4934 1.5119 1.0367 1.5567 1.5462 1.5481 1.1137 1.5594 1.1103 1.1103 1.5168 1.1186 1.5429 1.5427 1.1284 1.5343 1.1054 1.1066 1.5344 1.1066 1.1051 1.4027 1.4024 1.5352 1.1063 1.1078 1.5352 1.1078 1.1062 1.1062 1.1068 1.1017 1.1041 1.1019 1.3981 1.0877 1.3968 1.0942 1.398 1.0884 1.3989 1.0888 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 5 5 7 4 4 9 7 7 7 8 8 9 1 1 1 4 4 6 3 3 3 6 6 25 5 5 5 6 6 14 3 3 3 12 12 13 2 2 3 10 10 10 15 15 30 10 10 10 16 16 32 9 9 19 12 12 12 17 17 34 13 13 13 17 17 36 15 15 15 16 16 38 4 4 4 41 41 42 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 10 11 11 7 18 18 9 29 29 8 9 24 9 24 24 4 6 11 6 11 11 6 25 26 25 26 26 6 14 27 14 27 27 12 13 28 13 28 28 3 7 7 15 30 31 30 31 31 16 32 33 32 33 33 19 20 20 17 34 35 34 35 35 17 36 37 36 37 37 16 38 39 38 39 39 41 42 43 42 43 43 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 110.7628 122.2335 114.1002 123.6557 108.8629 109.7252 113.6 110.2263 105.4279 109.491 105.4277 104.2476 110.0968 114.5091 110.6251 111.5102 114.2639 108.2915 110.6241 107.8229 109.2003 106.2928 105.8381 110.1952 110.0297 111.2457 112.1596 107.3971 106.4119 108.5288 109.5531 112.3359 110.6373 109.291 110.7281 110.6621 106.2405 111.0962 108.953 109.0133 125.8681 126.712 107.3535 109.8915 110.7156 109.9464 109.8665 110.2014 106.1601 109.8599 109.9404 110.7128 110.2032 109.8069 106.2621 119.0719 121.2516 119.6756 111.4267 109.7173 109.8361 109.9793 109.8366 105.8954 111.3928 109.8459 109.731 109.8409 109.9874 105.8954 111.3603 109.8667 109.782 109.8692 109.7887 106.0343 114.4188 108.9994 107.74 107.6992 109.737 108.0832 120.0463 120.4296 119.5224 120.048 119.9512 120.0005 120.1936 119.8143 119.9919 120.2343 119.7916 119.974 119.8011 120.1112 120.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 7 7 18 18 5 5 5 18 18 18 5 5 5 7 7 7 4 4 4 29 29 29 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 7 8 8 8 24 24 24 1 1 4 4 6 6 5 5 6 6 27 27 3 3 3 13 13 13 28 28 28 3 3 3 12 12 12 28 28 28 10 10 10 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 9 9 20 20 9 9 19 19 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 44 44 14 14 45 45 19 19 46 46 20 20 47 47 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 9 9 9 9 9 9 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 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 6 11 6 25 26 6 25 26 12 13 28 12 13 28 2 7 2 7 9 29 9 29 1 6 11 1 6 11 41 42 43 41 42 43 6 14 27 6 14 27 1 4 11 1 4 11 1 4 11 3 25 26 3 25 26 3 25 26 5 14 27 5 14 27 5 14 27 2 3 2 3 2 3 19 20 19 20 19 20 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 17 36 37 17 36 37 17 36 37 21 44 21 44 22 45 22 45 16 38 39 16 38 39 16 38 39 15 38 39 15 38 39 15 38 39 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 -78.8453 160.9825 44.8713 173.9971 53.6198 -64.6213 -4.8556 -125.2329 116.526 -62.5593 61.0835 179.2805 116.1826 -120.1747 -1.9776 175.6641 -1.5282 -3.17 179.6377 3.2593 -114.8112 -121.6265 120.303 -113.5224 6.9112 121.9991 9.058 129.4916 -115.4205 72.3883 -48.2388 -165.2923 -49.7153 -170.3424 72.6041 -12.1029 108.9984 -131.7408 103.4377 -135.4609 -16.2002 -128.7847 107.0971 -9.8955 110.2796 -13.8386 -130.8312 -9.4386 -133.5569 109.4505 8.987 128.677 -111.01 122.9667 -117.3433 2.9697 -110.0078 9.6822 129.9952 15.4863 -103.1447 134.4169 -99.185 142.184 19.7456 134.2453 15.6143 -106.8241 -52.5642 124.5975 74.0201 -108.8182 -169.9111 7.2506 110.5279 -69.1252 -132.0939 48.253 -8.8971 171.4497 -178.7933 59.6591 -57.3284 57.814 -63.7336 179.2789 -62.2981 176.1543 59.1669 178.6934 57.2505 -59.8566 -57.8761 -179.3189 63.5739 62.2002 -59.2427 -176.3499 -56.174 -178.217 65.7699 65.8798 -56.1631 -172.1762 -177.4863 60.4707 -55.5423 56.3021 -65.6314 178.3421 177.5874 55.6539 -60.3726 -65.6888 172.3777 56.3512 179.9751 -0.4956 -0.3662 179.1631 179.9866 0.1658 0.3355 -179.4852 55.2863 177.2481 -66.5157 177.1777 -60.8605 55.3757 -66.6574 55.3044 171.5406 -55.3481 -177.3084 66.4501 66.5883 -55.3721 -171.6136 -177.2396 60.8 -55.4414 0.1327 179.9421 -179.4009 0.4086 -0.0713 -179.9633 179.7494 -0.1426 0.1328 179.9507 -179.6763 0.1415 -0.1636 -179.9815 179.7282 -0.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15305 LenP2D= 47955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.41D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00223 0.00324 0.00453 0.00466 0.00488 0.00583 0.00629 0.00729 0.00881 0.01250 0.01489 0.01669 0.01835 0.01861 0.02064 0.02085 0.02090 0.02109 0.02114 0.02116 0.02119 0.02155 0.02381 0.02729 0.03349 0.03662 0.03760 0.03913 0.04127 0.04220 0.04364 0.04757 0.04764 0.04779 0.04813 0.05166 0.05372 0.05501 0.05529 0.05620 0.05919 0.06092 0.06460 0.06547 0.06568 0.06951 0.07539 0.07581 0.07912 0.07956 0.08036 0.08050 0.08102 0.08108 0.08241 0.08376 0.08632 0.09119 0.09487 0.10358 0.12026 0.12029 0.13750 0.14267 0.15481 0.15892 0.15954 0.15987 0.16001 0.16004 0.16005 0.16061 0.16132 0.16271 0.17081 0.17391 0.18277 0.19840 0.21240 0.21997 0.22011 0.22439 0.23562 0.23961 0.24770 0.24948 0.25159 0.25794 0.26897 0.27186 0.27729 0.27794 0.28509 0.28682 0.28959 0.29201 0.29639 0.30758 0.31462 0.31672 0.32144 0.32283 0.32535 0.32581 0.32830 0.32837 0.32864 0.32952 0.32957 0.32970 0.33001 0.33007 0.33022 0.33108 0.33135 0.33237 0.33479 0.33509 0.33824 0.34713 0.34917 0.34974 0.35036 0.35067 0.35864 0.37014 0.41111 0.41726 0.41856 0.42176 0.44109 0.45322 0.45788 0.45965 0.48675 0.52623 0.85641 RFO step: Lambda=-1.07180822D-08. 1 2 0.00095485 0.00000050 0.00000021 0.00000003 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 A96 A97 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 2.75199 1.88657 2.39998 2.80027 2.79361 2.60028 2.78280 2.82241 2.79401 2.86272 1.95406 2.93012 2.95071 2.93935 2.07933 2.91868 2.08709 2.09606 2.88761 2.09322 2.93058 2.92824 2.09525 2.92573 2.09714 2.09022 2.92567 2.09123 2.09778 2.68024 2.68246 2.92411 2.09151 2.09632 2.92424 2.09616 2.09167 2.09160 2.09749 2.09345 2.08209 2.08599 2.66880 2.07483 2.67008 2.07009 2.67163 2.07125 2.67206 2.07153 2.07107 1.85641 2.16326 1.97325 2.14648 1.91824 1.97637 2.04500 1.88973 1.86352 1.90710 1.80626 1.83646 1.91509 1.97703 1.93512 1.98190 1.98989 1.98685 1.87967 1.82967 1.94078 1.83140 1.83155 1.93292 1.92670 1.95115 1.93680 1.88518 1.80100 1.97349 1.86303 2.02181 1.92355 1.87513 1.95157 1.95245 1.82959 1.93921 1.88865 1.89731 2.22920 2.16338 1.89005 1.93361 1.91432 1.90871 1.90224 1.93023 1.87373 1.93302 1.91247 1.91210 1.92949 1.90167 1.87406 2.06966 2.14242 2.07087 1.94461 1.91574 1.90535 1.92683 1.90641 1.86296 1.94517 1.90562 1.91576 1.90600 1.92617 1.86317 1.93862 1.92246 1.90731 1.92193 1.90748 1.86446 1.97831 1.88838 1.89493 1.90284 1.90717 1.89033 2.11354 2.08362 2.08601 2.09942 2.09666 2.08709 2.09267 2.09377 2.09674 2.10565 2.08561 2.09192 2.08421 2.09882 2.10015 -1.66362 2.52145 0.49875 2.94171 0.83344 -1.25358 -0.22030 -2.32857 1.86760 -1.19361 0.99426 3.04729 1.97037 -2.12494 -0.07191 3.07422 -0.03249 -0.08756 3.08891 0.16706 -1.88452 -2.15699 2.07460 -2.02071 0.16350 2.13340 0.26763 2.45184 -1.86144 1.10301 -1.00953 -3.05750 -1.15826 3.01239 0.96442 -0.42173 1.77574 -2.44931 1.60172 -2.48400 -0.42586 -2.43879 1.65827 -0.38799 1.76561 -0.42052 -2.46678 -0.37269 -2.55882 1.67811 0.37059 2.46679 -1.71055 2.34976 -1.83723 0.26862 -1.68156 0.41463 2.52048 0.51332 -1.65276 2.49737 -1.44753 2.66957 0.53652 2.60796 0.44188 -1.69117 -0.71240 2.39593 1.47946 -1.69539 -2.83491 0.27343 1.70378 -1.41430 -2.50582 0.65929 -0.34728 2.81783 -3.10694 1.07554 -0.97496 0.98108 -1.11963 3.11306 -1.10060 3.08188 1.03138 3.10733 0.97414 -1.07766 -0.98118 -3.11436 1.11701 1.09531 -1.03787 -3.08968 -0.97290 -3.11270 1.13413 1.13498 -1.00482 -3.04117 -3.09226 1.05112 -0.98523 0.97405 -1.13300 3.11340 3.09727 0.99021 -1.04657 -1.13035 3.04578 1.00900 -3.11588 0.01934 0.00318 3.13840 3.11328 -0.02292 -0.00478 -3.14098 0.96527 3.09944 -1.14057 3.09868 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-0.00014 -0.00015 -0.00013 -0.00017 -0.00018 -0.00016 -0.00020 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00022 0.00006 0.00026 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00004 0.00003 0.00006 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00021 -0.00019 0.00009 0.00001 0.00006 -0.00001 -0.00007 0.00001 -0.00009 -0.00002 2.75191 1.88653 2.39997 2.80022 2.79360 2.60030 2.78256 2.82248 2.79408 2.86275 1.95402 2.93019 2.95063 2.93928 2.07936 2.91868 2.08708 2.09607 2.88758 2.09325 2.93055 2.92834 2.09524 2.92576 2.09714 2.09023 2.92567 2.09122 2.09777 2.68023 2.68244 2.92412 2.09150 2.09631 2.92423 2.09615 2.09167 2.09159 2.09748 2.09345 2.08207 2.08599 2.66875 2.07482 2.67010 2.07009 2.67164 2.07124 2.67203 2.07153 2.07107 1.85654 2.16331 1.97326 2.14642 1.91821 1.97644 2.04495 1.88972 1.86369 1.90715 1.80631 1.83642 1.91501 1.97705 1.93511 1.98194 1.98984 1.98687 1.87965 1.82967 1.94087 1.83137 1.83157 1.93292 1.92672 1.95114 1.93677 1.88517 1.80089 1.97348 1.86295 2.02191 1.92363 1.87514 1.95167 1.95248 1.82957 1.93915 1.88865 1.89726 2.22918 2.16339 1.89007 1.93360 1.91432 1.90877 1.90218 1.93022 1.87374 1.93303 1.91247 1.91206 1.92948 1.90168 1.87410 2.06962 2.14245 2.07088 1.94458 1.91573 1.90536 1.92683 1.90640 1.86300 1.94519 1.90560 1.91576 1.90599 1.92617 1.86319 1.93861 1.92246 1.90730 1.92192 1.90748 1.86449 1.97834 1.88826 1.89495 1.90288 1.90716 1.89038 2.11354 2.08359 2.08604 2.09941 2.09669 2.08706 2.09268 2.09379 2.09672 2.10563 2.08561 2.09194 2.08422 2.09880 2.10016 -1.66374 2.52136 0.49870 2.94214 0.83386 -1.25316 -0.22028 -2.32856 1.86761 -1.19282 0.99507 3.04805 1.97161 -2.12368 -0.07070 3.07431 -0.03242 -0.08787 3.08858 0.16792 -1.88382 -2.15609 2.07535 -2.02135 0.16285 2.13276 0.26701 2.45121 -1.86206 1.10349 -1.00903 -3.05700 -1.15775 3.01291 0.96495 -0.42242 1.77509 -2.45000 1.60126 -2.48442 -0.42632 -2.43861 1.65850 -0.38785 1.76576 -0.42031 -2.46666 -0.37253 -2.55860 1.67823 0.37050 2.46670 -1.71067 2.34967 -1.83731 0.26850 -1.68159 0.41462 2.52044 0.51359 -1.65246 2.49752 -1.44731 2.66983 0.53662 2.60813 0.44209 -1.69112 -0.71257 2.39578 1.47927 -1.69556 -2.83507 0.27328 1.70243 -1.41561 -2.50725 0.65790 -0.34853 2.81661 -3.10679 1.07576 -0.97479 0.98116 -1.11947 3.11316 -1.10043 3.08212 1.03157 3.10721 0.97403 -1.07780 -0.98119 -3.11437 1.11699 1.09524 -1.03794 -3.08977 -0.97302 -3.11279 1.13399 1.13483 -1.00495 -3.04135 -3.09244 1.05097 -0.98543 0.97402 -1.13301 3.11339 3.09723 0.99020 -1.04659 -1.13034 3.04581 1.00903 -3.11588 0.01934 0.00313 3.13836 3.11330 -0.02270 -0.00472 -3.14072 0.96530 3.09945 -1.14053 3.09869 -1.05035 0.99285 -1.14110 0.99305 3.03626 -0.96600 -3.10046 1.13972 1.14081 -0.99365 -3.03665 -3.09937 1.04935 -0.99365 -0.00009 -3.14041 -3.13531 0.00756 0.00332 -3.13962 3.13935 -0.00359 -0.00139 -3.14072 3.13892 -0.00041 -0.00021 3.13912 -3.14046 -0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.004524 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.530555e-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 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 40 11 8 10 11 5 7 18 9 29 7 8 9 24 11 25 26 14 27 12 13 28 15 30 31 16 32 33 19 20 17 34 35 17 36 37 38 39 41 42 43 21 44 22 45 23 46 23 47 48 1.4563 0.9983 1.27 1.4818 1.4783 1.376 1.4726 1.4936 1.4785 1.5149 1.034 1.5506 1.5615 1.5554 1.1003 1.5445 1.1044 1.1092 1.5281 1.1077 1.5508 1.5496 1.1088 1.5482 1.1098 1.1061 1.5482 1.1066 1.1101 1.4183 1.4195 1.5474 1.1068 1.1093 1.5474 1.1092 1.1069 1.1068 1.1099 1.1078 1.1018 1.1039 1.4123 1.098 1.4129 1.0954 1.4138 1.0961 1.414 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 8 10 5 5 7 4 4 9 7 7 7 8 8 9 1 1 1 4 4 6 3 3 3 6 6 25 5 5 5 6 6 14 3 3 3 12 12 13 2 2 3 10 10 10 15 15 30 10 10 10 16 16 32 9 9 19 12 12 12 17 17 34 13 13 13 17 17 36 15 15 15 16 16 38 4 4 4 41 41 42 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 10 11 11 7 18 18 9 29 29 8 9 24 9 24 24 4 6 11 6 11 11 6 25 26 25 26 26 6 14 27 14 27 27 12 13 28 13 28 28 3 7 7 15 30 31 30 31 31 16 32 33 32 33 33 19 20 20 17 34 35 34 35 35 17 36 37 36 37 37 16 38 39 38 39 39 41 42 43 42 43 43 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 106.3647 123.9458 113.059 122.9844 109.907 113.2376 117.1701 108.2733 106.7717 109.2688 103.4911 105.2211 109.7266 113.2757 110.874 113.5542 114.0125 113.838 107.6974 104.8324 111.1984 104.9314 104.9403 110.7481 110.3917 111.7926 110.9702 108.0127 103.1898 113.0729 106.7435 115.8412 110.2116 107.437 111.817 111.8674 104.828 111.1084 108.2115 108.7077 127.724 123.9526 108.2919 110.7877 109.6824 109.3613 108.9901 110.5943 107.3566 110.7541 109.5766 109.5555 110.5518 108.9576 107.3755 118.5829 122.7517 118.652 111.4177 109.7637 109.1687 110.3995 109.2294 106.7396 111.4499 109.1841 109.7649 109.2058 110.3613 106.752 111.0748 110.1487 109.2807 110.1184 109.2905 106.8256 113.3486 108.1962 108.5717 109.0245 109.2727 108.308 121.097 119.3824 119.5196 120.2879 120.1297 119.5817 119.9013 119.9643 120.1343 120.6447 119.4969 119.8584 119.4165 120.2538 120.3296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 7 7 18 18 5 5 5 18 18 18 5 5 5 7 7 7 4 4 4 29 29 29 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 7 8 8 8 24 24 24 1 1 4 4 6 6 5 5 6 6 27 27 3 3 3 13 13 13 28 28 28 3 3 3 12 12 12 28 28 28 10 10 10 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 9 9 20 20 9 9 19 19 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 44 44 14 14 45 45 19 19 46 46 20 20 47 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 9 9 9 9 9 9 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 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 6 11 6 25 26 6 25 26 12 13 28 12 13 28 2 7 2 7 9 29 9 29 1 6 11 1 6 11 41 42 43 41 42 43 6 14 27 6 14 27 1 4 11 1 4 11 1 4 11 3 25 26 3 25 26 3 25 26 5 14 27 5 14 27 5 14 27 2 3 2 3 2 3 19 20 19 20 19 20 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 17 36 37 17 36 37 17 36 37 21 44 21 44 22 45 22 45 16 38 39 16 38 39 16 38 39 15 38 39 15 38 39 15 38 39 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 -95.3184 144.4684 28.5765 168.5475 47.7526 -71.8251 -12.622 -133.417 107.0054 -68.389 56.9669 174.5969 112.8939 -121.7502 -4.1202 176.1398 -1.8618 -5.0169 176.9816 9.5721 -107.9753 -123.5865 118.8661 -115.7783 9.3679 122.2351 15.3339 140.4802 -106.6527 63.1979 -57.8417 -175.1816 -66.3632 172.5971 55.2573 -24.1631 101.7422 -140.3349 91.7719 -142.3229 -24.4 -139.7321 95.0119 -22.2302 101.1622 -24.0938 -141.3359 -21.3534 -146.6094 96.1485 21.2332 141.3364 -98.0071 134.6314 -105.2654 15.3911 -96.3465 23.7567 144.4132 29.4112 -94.6961 143.0889 -82.9374 152.9553 30.7403 149.4252 25.3179 -96.8971 -40.8177 137.2767 84.7671 -97.1385 -162.4283 15.6661 97.6193 -81.0333 -143.5727 37.7747 -19.8979 161.4495 -178.0147 61.6238 -55.8612 56.2115 -64.1499 178.3651 -63.0599 176.5787 59.0937 178.0369 55.8143 -61.7456 -56.2174 -178.4399 64.0001 62.7567 -59.4658 -177.0258 -55.7431 -178.3446 64.981 65.0296 -57.5719 -174.2463 -177.1735 60.225 -56.4494 55.8091 -64.9163 178.3848 177.4602 56.7348 -59.9641 -64.7645 174.5101 57.8112 -178.5267 1.1083 0.182 179.817 178.378 -1.3132 -0.2737 -179.9649 55.306 177.5848 -65.35 177.5415 -60.1796 56.8856 -65.3826 56.8963 173.9614 -55.3493 -177.6458 65.3009 65.3634 -56.9331 -173.9864 -177.5818 60.1217 -56.9316 -0.0035 -179.9317 -179.638 0.4338 0.1903 -179.8878 179.8832 -0.1949 -0.0847 -179.951 179.8433 -0.0229 -0.0082 179.8579 -179.9298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.21149999999983 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AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844918 0.000000 3.485218 2.375889 0.000000 2.474207 3.253768 3.229633 0.000000 3.461839 4.537976 3.816248 1.472597 0.000000 2.519961 3.661138 2.413925 2.412592 2.406154 0.000000 1.456291 2.487865 2.369161 1.493555 2.428377 1.550555 0.000000 3.665151 3.615668 1.481838 3.170171 3.170725 1.561451 2.443771 0.000000 3.360173 4.842593 3.675591 2.421231 1.514884 1.555439 2.467797 2.603264 0.000000 4.807510 2.968858 1.478317 4.553599 5.143389 3.840609 3.798072 2.613005 5.059328 0.000000 2.423580 1.270015 1.376010 2.506879 3.554967 2.454345 1.544497 2.384644 3.678647 2.508721 0.000000 5.493036 3.963206 2.508868 5.733478 6.230612 4.461167 4.709371 3.253757 5.813176 1.550795 3.543882 0.000000 5.931419 4.132617 2.508580 5.064817 5.386536 4.588491 4.699677 3.156448 5.467173 1.549560 3.607327 2.556744 0.000000 3.693830 5.856880 4.984468 3.371177 2.538546 2.612728 3.372859 3.939509 1.528059 6.410884 4.798852 7.018182 6.946492 0.000000 6.918440 5.014571 3.869122 7.066387 7.595112 5.976395 6.140175 4.686428 7.278645 2.550731 4.839575 1.548228 2.987337 8.533612 0.000000 7.270267 5.148569 3.868379 6.536217 6.920634 6.071535 6.132317 4.619203 7.005725 2.549170 4.885552 2.986237 1.548196 8.474680 2.551658 0.000000 7.746419 5.779980 4.373096 7.412195 7.770411 6.491168 6.741021 5.019142 7.577974 2.986793 5.493285 2.557538 2.558058 8.953425 1.547370 1.547439 0.000000 2.783824 3.838683 4.518289 1.478527 2.464275 3.687975 2.536431 4.615999 3.533111 5.776042 3.510974 6.978277 6.339203 4.015686 8.269902 7.738882 8.677409 0.000000 5.109011 7.213148 6.140774 4.560790 3.434482 3.825915 4.734002 4.928356 2.533850 7.501690 6.110218 8.060965 7.859726 1.418324 9.544160 9.375044 9.839847 5.146007 0.000000 3.161260 5.787089 5.404405 3.668030 3.346537 3.096381 3.436225 4.627821 2.587832 6.866236 4.925104 7.404286 7.649760 1.419498 8.947063 9.150611 9.570706 3.942524 2.440766 0.000000 5.907875 8.291542 7.395728 5.674683 4.667121 5.011626 5.812007 6.225282 3.846405 8.784464 7.258490 9.271280 9.227036 2.464802 10.778518 10.740468 11.153991 6.015107 1.412267 2.828615 0.000000 4.329686 7.082714 6.793980 4.980582 4.597667 4.475109 4.809458 5.987246 3.876760 8.246407 6.290046 8.704783 9.047102 2.456520 10.252384 10.543807 10.916274 5.018713 2.812295 1.412945 2.441683 0.000000 5.590231 8.238787 7.681451 5.853014 5.149062 5.279026 5.847092 6.679493 4.376627 9.117747 7.339304 9.563341 9.762231 2.849611 11.104511 11.275775 11.650293 5.964062 2.446200 2.456115 1.413767 1.413995 0.000000 2.565133 4.085254 2.981131 3.311230 3.351699 1.100334 2.183278 2.207543 2.235624 4.301294 3.002166 4.577399 5.244508 2.735480 6.125108 6.637220 6.829427 4.396256 3.923296 2.900353 4.918847 4.144502 5.013384 0.000000 4.359079 4.357484 2.138971 4.222146 4.112317 2.222246 3.344187 1.104441 3.248517 2.854813 3.207036 2.948696 3.405765 4.389293 4.365286 4.685324 4.754684 5.645983 5.240169 5.074197 6.475844 6.339901 6.956337 2.401041 0.000000 4.402504 4.232480 2.138115 3.249449 2.924378 2.215419 3.027246 1.109185 2.623221 3.007684 3.041175 3.854387 2.991940 4.100585 5.109819 4.496089 5.110904 4.723634 4.887986 5.040615 6.270019 6.386971 6.917964 3.063722 1.791008 0.000000 4.390757 5.549083 3.978105 3.261047 2.118649 2.199287 3.362454 2.665279 1.107686 5.194833 4.319113 5.877064 5.347813 2.139237 7.271040 6.851057 7.392715 4.458639 2.576239 3.440958 3.980793 4.583828 4.806656 2.829109 3.108014 2.358270 0.000000 4.853321 2.461382 2.062453 4.727658 5.577857 4.443687 4.015106 3.462534 5.690172 1.108758 2.513806 2.170036 2.175454 7.001641 2.794596 2.797850 3.360817 5.746514 8.185946 7.308088 9.436124 8.683455 9.661026 4.904371 3.844858 3.879256 5.975418 0.000000 4.244443 4.757464 3.761826 2.028935 1.034042 2.868156 3.001112 3.119323 2.097136 4.904531 3.762825 6.081773 4.855859 3.335895 7.335582 6.358066 7.311951 3.109262 4.019506 4.310833 5.333506 5.552280 5.988200 3.915503 4.066071 2.534361 2.218950 5.393036 0.000000 5.732883 4.675701 2.780801 5.889878 6.135108 4.269592 4.878753 2.984879 5.511441 2.189935 3.993422 1.109758 2.833325 6.672887 2.178708 3.395177 2.832420 7.239078 7.579810 7.182591 8.783065 8.441189 9.173275 4.311908 2.348020 3.530785 5.410659 3.091291 5.964297 0.000000 5.058530 3.704385 2.729587 5.774486 6.407947 4.425070 4.555848 3.540879 5.909476 2.183061 3.430645 1.106097 3.510390 6.956274 2.196632 3.987298 3.519699 6.907532 8.085376 7.135420 9.199558 8.375183 9.332972 4.331831 3.241675 4.370761 6.135336 2.488961 6.433493 1.785324 0.000000 5.842662 4.011209 2.732685 4.594412 4.942156 4.643152 4.542162 3.389789 5.320554 2.185156 3.545379 3.512931 1.106632 6.834435 3.990280 2.196463 3.520332 5.770232 7.742369 7.564548 9.124594 8.972204 9.677843 5.469679 3.930653 3.013323 5.249608 2.501496 4.315874 3.839060 4.344480 0.000000 6.170032 4.825594 2.779794 5.215095 5.240325 4.407327 4.869173 2.873565 5.130691 2.187463 4.051863 2.830018 1.110096 6.594728 3.392828 2.178506 2.830450 6.601108 7.357268 7.445196 8.734799 8.807352 9.388613 5.039236 2.919245 2.516187 4.806823 3.094331 4.653185 2.654325 3.834447 1.786244 0.000000 7.546991 5.852033 4.685016 7.910774 8.389933 6.581702 6.873820 5.346705 7.916184 3.510126 5.655503 2.186506 3.991593 9.079167 1.106777 3.514563 2.193902 9.129783 10.049370 9.453541 11.228861 10.697993 11.529978 6.571815 4.833537 5.844552 7.876631 3.803470 8.179946 2.495726 2.535563 5.037886 4.218171 0.000000 6.990417 4.776947 4.172133 7.232532 7.947706 6.421060 6.322487 5.248058 7.774910 2.825011 4.888585 2.180707 3.400237 9.027341 1.109322 2.831751 2.180741 8.303002 10.131719 9.329531 11.354995 10.644130 11.592179 6.595127 5.097959 5.711207 7.890801 2.613160 7.724501 3.091328 2.503574 4.224422 4.075726 1.778427 0.000000 7.353019 4.923082 4.171159 6.692517 7.277226 6.513238 6.314340 5.185335 7.508851 2.823206 4.935804 3.398599 2.180817 8.969119 2.831216 1.109240 2.180436 7.750881 9.965614 9.532941 11.317200 10.936705 11.763099 7.092654 5.385731 5.144933 7.488636 2.616446 6.761100 4.077015 4.220009 2.505157 3.091530 3.841852 2.659759 0.000000 8.093224 6.048215 4.684668 7.090044 7.326216 6.729683 6.862633 5.246558 7.484462 3.508699 5.723370 3.990733 2.186555 8.985232 3.514331 1.106862 2.193539 8.296990 9.774443 9.781698 11.167281 11.172439 11.811503 7.373527 5.321670 4.908393 7.205447 3.807963 6.636935 4.221186 5.035383 2.533545 2.496961 4.360415 3.842083 1.778573 0.000000 8.747608 6.630208 5.419018 8.430260 8.827394 7.585735 7.777453 6.122195 8.677173 3.987639 6.470059 3.517057 3.517197 10.058370 2.190732 2.190404 1.106827 9.653464 10.943250 10.662742 12.259282 12.008727 12.754516 7.912102 5.852359 6.194056 8.485747 4.177891 8.341962 3.841172 4.361523 4.361463 3.839245 2.537766 2.500065 2.499491 2.536463 0.000000 7.997567 6.349957 4.595679 7.596602 7.754358 6.435220 6.932405 4.914008 7.417657 3.406795 5.858418 2.839368 2.839733 8.760715 2.181871 2.182058 1.109946 8.952372 9.521155 9.482511 10.827100 10.792252 11.414354 6.735680 4.475105 4.922462 7.089159 4.054499 7.264497 2.662927 3.850954 3.850479 2.660468 2.504931 3.093903 3.093771 2.504894 1.779961 0.000000 0.998331 2.283967 3.598680 2.919212 4.150276 3.275640 1.984112 4.145932 4.236911 4.732405 2.340579 5.444725 5.943426 4.677664 6.756408 7.163085 7.656279 3.031519 6.092556 4.125140 6.889646 5.226364 6.526120 3.356358 4.851285 4.902308 5.233338 4.553281 4.830966 5.869367 4.937598 5.837184 6.352151 7.412615 6.671583 7.099875 8.039399 8.593271 8.040377 0.000000 2.731752 4.523411 5.166210 2.170616 2.804857 3.881939 2.911045 5.088654 3.577147 6.521075 4.151301 7.586436 7.189454 3.615722 8.959971 8.626698 9.463087 1.107806 4.708444 3.252554 5.364641 4.139029 5.126345 4.383436 6.026760 5.292107 4.588746 6.550281 3.666993 7.772311 7.411912 6.709284 7.370680 9.746562 9.032168 8.687224 9.219304 10.469519 9.683336 3.147707 0.000000 3.874929 4.610973 5.176497 2.101762 2.682556 4.448268 3.448559 5.225546 4.028112 6.344752 4.299104 7.658912 6.677995 4.542503 8.881370 8.052096 9.127302 1.101796 5.471336 4.660676 6.341612 5.651894 6.423569 5.268155 6.293419 5.112992 4.796011 6.314863 3.089048 7.906443 7.707283 5.962369 6.922303 9.798506 8.916963 8.054330 8.486963 10.078152 9.392772 4.099022 1.799148 0.000000 2.750971 3.294790 4.547343 2.108117 3.400156 4.177750 2.754346 4.975057 4.368443 5.666985 3.343212 6.872738 6.356500 4.908536 8.077333 7.643261 8.578047 1.103858 6.128882 4.668255 6.974674 5.728691 6.804871 4.805948 5.995603 5.207775 5.313850 5.431911 3.946340 7.293370 6.718568 5.795092 6.790417 8.951618 7.966899 7.507070 8.275479 9.496302 8.981572 2.614940 1.803602 1.787890 0.000000 5.770942 7.557142 6.226379 4.852950 3.528972 4.107089 5.144000 4.911688 2.715624 7.488025 6.388459 8.071952 7.636021 2.178354 9.488198 9.120896 9.617986 5.593494 1.097950 3.436238 2.174401 3.910229 3.438283 4.363032 5.181360 4.651388 2.311229 8.252813 3.838805 7.513670 8.240402 7.501835 7.024696 10.007841 10.144306 9.786677 9.407077 10.706323 9.218262 6.729246 5.331999 5.782849 6.612390 0.000000 2.162041 4.921874 4.874627 3.250221 3.388003 2.819883 2.768427 4.373051 2.816476 6.322867 4.200195 6.872440 7.259944 2.185415 8.399909 8.718874 9.133848 3.448335 3.438714 1.095443 3.923990 2.173614 3.443552 2.580882 4.889468 4.945970 3.831883 6.638054 4.378318 6.794194 6.503376 7.185609 7.200809 8.924789 8.678128 8.999926 9.433917 10.202082 9.158874 3.090781 2.800401 4.348434 3.966206 4.348450 0.000000 6.988679 9.309459 8.294825 6.613234 5.490580 5.948966 6.823467 7.050119 4.711176 9.644193 8.243257 10.110588 9.982237 3.454181 11.591300 11.479691 11.886583 6.961783 2.177635 3.924651 1.096057 3.437790 2.180811 5.879941 7.241133 6.994637 4.652770 10.347096 6.042932 9.552161 10.095246 9.876448 9.411179 12.020533 12.221170 12.110717 11.836986 12.985414 11.487703 7.972010 6.335185 7.188062 7.958701 2.500705 5.020041 0.000000 4.485027 7.324264 7.325822 5.532296 5.388084 5.135132 5.257910 6.677072 4.758284 8.762209 6.682155 9.174937 9.688923 3.445759 10.712596 11.154869 11.491546 5.378174 3.908492 2.173327 3.436037 1.096208 2.178175 4.702946 7.027759 7.184306 5.556369 9.103129 6.386970 8.991127 8.729415 9.628865 9.534946 11.129877 11.028218 11.476039 11.849976 12.566312 11.433589 5.264993 4.406721 6.080325 5.932940 5.006430 2.493475 4.345723 0.000000 6.506158 9.224754 8.743947 6.883428 6.209435 6.346546 6.875745 7.754048 5.472509 10.179008 8.368736 10.582904 10.849650 3.945573 12.125811 12.358719 12.704880 6.882266 3.441202 3.449023 2.182014 2.183030 1.095964 6.019738 7.994426 8.007635 5.878666 10.709195 7.049748 10.183332 10.310114 10.772169 10.471097 12.516848 12.610394 12.843780 12.901155 13.807463 12.457763 7.406716 5.972842 7.315546 7.691663 4.344932 4.346857 2.516200 2.513188 0.000000 0.5784942 0.1262082 0.1182629 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= 269 269 269 269 270 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 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= 15225 LenP2D= 47673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.12D-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= 269 270 270 270 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1013.79653781029 -1013.79162036909 0.004917441202 -1014.11103781871 -0.319417449620 -1013.90646614645 0.204571672260 -1014.21485763319 -0.308391486741 -1014.24223911930 -0.027381486113 -1014.24349942924 -0.001260309935 -1014.24359603358 -0.000096604346 -1014.24360534512 -0.000009311536 -1014.24342521522 0.000180129903 -1014.24342528638 -0.000000071162 -1014.24342589045 -0.000000604068 -1014.24342611078 -0.000000220336 -1014.24342613764 -0.000000026856 -1014.24342613875 -0.000000001115 -1014.24342613912 -0.000000000366 -1014.24342613916 -0.000000000043 -1014.24342614 17 1.009865964577e+03 -6.383331081809e+03 2.349004047606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.72602269e-01 -1.34909368e+00 -1.30572266e-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 8 7 7 7 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 -0.007652161 0.013344230 0.022011510 0.032650285 0.070293924 0.007465092 -0.005153083 -0.004403633 -0.000542547 -0.008499403 0.015794338 0.010872774 0.007948702 -0.019495637 -0.022240747 0.002115335 0.003703614 -0.002000730 0.015649316 -0.010640011 -0.007666190 0.011845018 0.000520262 -0.000206811 -0.008381799 -0.002458565 -0.000229851 -0.009953761 0.007883323 0.000444280 -0.031374805 -0.071665502 -0.002833814 -0.000166567 0.005092672 0.005080440 -0.000310138 0.005570410 -0.004163263 0.010116409 -0.008079924 -0.006624595 0.004847305 -0.003216771 0.006820645 0.004032707 -0.002384576 -0.007717114 0.007491424 -0.002268426 -0.000542031 0.004956119 0.006325948 -0.005168516 0.000163422 -0.001730541 -0.001094873 0.003461851 0.008742102 0.004345712 -0.006361158 -0.008001310 -0.003537692 -0.001941337 0.006875434 0.005456322 -0.009859676 -0.002460430 0.003501422 0.003422920 0.005073654 -0.007971063 -0.000518697 0.001734960 -0.002262506 -0.001113692 0.000883705 0.000991291 -0.003278691 0.006701924 0.002566075 -0.006640644 -0.010100188 -0.000028545 -0.003568850 -0.002523589 0.000730461 -0.000023817 -0.002419251 -0.002315264 -0.000565901 0.001379654 -0.000636366 -0.000470958 0.001304042 0.000724766 -0.000056542 -0.002877321 0.002061740 0.000330505 -0.000590892 0.000752783 -0.000516380 0.001353542 -0.001196483 -0.000375912 0.001168426 0.001415818 0.000311405 -0.000539705 -0.000900119 0.000987671 0.000001669 -0.000062084 -0.002041484 -0.001328936 0.000015088 0.002438383 0.000456455 -0.000847417 -0.001907965 -0.001022830 0.002034478 0.004055589 -0.002413647 0.000306431 -0.000123356 0.002960394 0.001399821 0.003646117 -0.003530895 -0.004118912 0.000500926 -0.000723388 0.001858870 -0.003128383 -0.004163509 -0.001450172 -0.001928504 0.003016659 0.003476344 -0.005057744 -0.001141865 0.002025543 0.071665502 0.010792109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.26086107110 -1014.26088862193 -0.000027550832 -1014.26088837608 0.000000245852 -1014.26088881500 -0.000000438916 -1014.26088883192 -0.000000016926 -1014.26088883869 -0.000000006773 -1014.26088883920 -0.000000000507 -1014.26088883922 -0.000000000018 -1014.26088883919 0.000000000031 -1014.26088884 9 1.009181248227e+03 -6.356524290377e+03 2.335940915521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766988 -18.739683 -14.037697 -14.014377 -14.012549 -9.994243 -9.990689 -9.951741 -9.944122 -9.942424 -9.923675 -9.907753 -9.902385 -9.901093 -9.900905 -9.900798 -9.899896 -9.899796 -9.899373 -9.898554 -9.898152 -9.897075 -9.890748 -0.965676 -0.932731 -0.893985 -0.871511 -0.774512 -0.764572 -0.746601 -0.724386 -0.682177 -0.677450 -0.669022 -0.665705 -0.654220 -0.611851 -0.582104 -0.561538 -0.555939 -0.541042 -0.530857 -0.517867 -0.507447 -0.501717 -0.470466 -0.464935 -0.456934 -0.441434 -0.437223 -0.423966 -0.418283 -0.404191 -0.399372 -0.398030 -0.393064 -0.380833 -0.378090 -0.366109 -0.365627 -0.362340 -0.354554 -0.352979 -0.348253 -0.341196 -0.337868 -0.333725 -0.326045 -0.317827 -0.312862 -0.308723 -0.306870 -0.296917 -0.293795 -0.286141 -0.284326 -0.276949 -0.272773 -0.250962 -0.219461 -0.218866 -0.216060 -0.211459 -0.208939 -0.154085 -0.034672 -0.031535 -0.026792 0.044535 0.049340 0.061589 0.072488 0.080979 0.082230 0.087669 0.094789 0.099152 0.100717 0.105344 0.108025 0.115080 0.120574 0.129648 0.131136 0.137354 0.141288 0.144242 0.146907 0.151495 0.157208 0.162915 0.163892 0.168191 0.174783 0.177160 0.178521 0.180594 0.185006 0.189416 0.194914 0.197143 0.201335 0.204098 0.207805 0.211442 0.214755 0.221531 0.223972 0.228685 0.235653 0.237193 0.243084 0.252555 0.262905 0.267391 0.270368 0.274631 0.287500 0.292587 0.294493 0.297575 0.300186 0.302935 0.306049 0.319201 0.323825 0.330943 0.338635 0.348236 0.354458 0.358921 0.360855 0.363376 0.370783 0.375974 0.382832 0.386436 0.391034 0.394402 0.400018 0.412165 0.414683 0.415889 0.418851 0.430543 0.435077 0.439769 0.444898 0.448223 0.454227 0.466403 0.467640 0.474547 0.481037 0.489460 0.494511 0.497345 0.513809 0.518366 0.535992 0.548732 0.553309 0.560821 0.585436 0.594511 0.613553 0.626168 0.631885 0.636424 0.655649 0.669682 0.672371 0.686741 0.689059 0.702800 0.717229 0.721393 0.736098 0.749967 0.769575 0.787123 0.788961 0.816756 0.820788 0.834947 0.849926 0.868737 0.887947 0.893738 0.906904 0.915417 0.918618 0.930005 0.935439 0.946538 0.951105 0.961759 0.969148 0.992928 1.005662 1.009623 1.016431 1.033491 1.038026 1.052843 1.069229 1.090983 1.092793 1.104031 1.106857 1.111817 1.136156 1.136904 1.147070 1.154697 1.162865 1.178755 1.192810 1.210265 1.213850 1.224576 1.231887 1.260209 1.290514 1.310806 1.355337 1.377737 1.425020 1.437779 1.462898 1.504313 1.537014 1.544216 1.592981 1.620838 1.712706 1.827925 22.332208 22.434868 22.480353 22.530131 22.563728 22.566224 22.581791 22.592209 22.596147 22.634462 22.646592 22.661214 22.665176 22.677517 22.688873 22.698913 22.714679 22.792926 31.496412 31.515002 31.561507 41.561501 41.578256 29.116824 29.117868 22.045127 22.048917 22.049171 15.955065 15.958094 15.957624 15.957487 15.958964 15.955218 15.954835 15.957348 15.957376 15.955722 15.957376 15.955798 15.955143 15.958253 15.958312 15.955613 15.958475 15.953776 2.248444 2.543752 1.949574 2.060368 1.526641 1.365369 1.696964 1.655907 1.605188 1.400561 1.593376 1.613158 1.635301 1.580013 1.541991 1.447203 1.381713 1.480598 1.600218 1.446636 1.606614 1.173654 1.385700 1.226556 1.335717 1.187544 1.389759 1.303907 1.201683 1.227838 1.072329 1.200163 1.296295 1.395254 1.286377 1.302665 1.401488 1.208497 1.636979 1.371555 1.708538 1.180767 1.458411 1.359459 1.332992 1.402505 1.100764 1.298833 1.200884 1.541847 1.560134 1.401701 1.396408 1.440877 1.386907 2.142789 1.475515 1.215740 1.958808 1.987913 1.931218 1.925682 1.480460 1.368874 2.234424 1.607798 1.283151 1.457592 1.576987 1.685974 1.470475 1.426462 1.092148 1.308561 1.234049 1.246003 1.293279 1.120710 1.164400 1.131042 1.499624 1.416160 1.313114 1.286870 1.629922 1.579601 1.511547 1.429989 1.430972 1.462589 1.500473 1.693526 1.360736 1.488901 1.537096 1.374251 1.516643 1.493433 1.361485 1.324826 1.504250 1.810125 1.355764 1.426553 1.625191 1.384190 1.179513 1.647570 1.362532 1.309022 1.540905 1.526139 1.500349 1.555344 1.457668 1.520311 1.486917 1.545413 1.584974 1.528737 1.759259 1.527795 1.686014 1.840933 1.877386 1.957975 1.404319 1.815690 1.706679 1.809690 1.832547 2.413756 1.849833 1.525899 2.155635 2.156502 2.025655 1.731971 2.058181 1.958839 2.179324 1.946255 2.576865 2.090375 2.366006 2.340700 2.130700 2.024830 2.232390 2.106306 2.029230 2.139334 2.188264 1.991530 2.108670 2.974100 2.151226 2.061956 2.111201 1.908409 2.031162 2.250997 2.216525 1.847921 2.915268 2.203476 2.285126 2.073799 2.100673 1.615658 2.234597 1.810877 2.533260 2.131623 2.316023 2.396868 2.426070 2.344383 2.455280 2.529667 2.642624 2.507253 2.846984 2.633496 2.911651 2.762322 2.777032 2.801373 2.934480 2.917328 2.940596 3.001828 3.014519 3.016603 2.900365 2.908371 3.040971 2.957492 3.016849 2.925568 2.930903 2.834120 2.976269 2.845091 2.712851 2.703804 2.730878 2.792116 2.662234 2.637537 2.797861 2.701312 2.731038 2.707887 2.814818 2.637839 2.686305 2.715026 2.812290 2.779650 3.129276 2.959186 2.847956 2.902093 3.445792 2.898038 2.934601 3.472255 3.442592 3.665484 3.544716 3.834867 5.159870 5.201184 57.409762 57.413574 57.415863 57.414830 57.408233 57.406719 57.394148 57.413495 57.410883 57.402552 57.398742 57.375463 57.377554 57.388405 57.395336 57.383835 57.391870 57.382135 80.075513 80.074720 80.062300 105.843902 105.842793 1.009181248227D+03 PT7626S 2018-04-12T23:50:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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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 0.85942 0.93984 0.93223 1.19689 1.11672 1.13430 0.43347 0.32906 0.38335 1.13251 0.85920 0.97089 0.86226 1.24703 1.07267 1.05843 0.40997 0.27558 0.39206 1.15921 0.83101 0.82097 0.71356 0.95975 0.96344 1.15412 0.09122 0.05341 0.40970 1.15946 0.83077 0.83437 0.76376 1.09670 0.87568 1.00353 0.33056 0.05065 0.19216 1.15964 0.83061 0.85913 0.80823 1.13976 0.86042 0.94692 0.40744 0.08716 0.17555 1.17431 0.81392 0.72291 0.60828 0.85869 0.84940 0.92418 0.03404 0.04700 0.21658 1.17448 0.81371 0.73979 0.55899 0.87300 0.86813 0.75364 0.08733 0.09865 -0.01436 1.17431 0.81416 0.72924 0.67745 0.82833 0.86069 0.94591 0.08103 0.12841 0.18716 1.17438 0.81392 0.72915 0.67946 0.88898 0.86215 0.83944 0.13717 0.14520 0.14803 1.17435 0.81410 0.73052 0.57322 0.75205 0.95238 0.88937 -0.04547 0.12474 0.02030 1.17452 0.81400 0.78935 0.20258 0.90937 0.84106 0.74483 0.09441 0.07900 0.18052 1.17429 0.81420 0.72333 0.63125 0.87011 0.89788 0.89095 0.08674 0.16646 0.17416 1.17429 0.81421 0.72259 0.63981 0.87413 0.91196 0.87455 0.09113 0.18888 0.14168 1.17440 0.81392 0.75777 0.37916 0.88242 0.85074 0.84855 -0.13420 -0.04300 -0.10093 1.17430 0.81425 0.72243 0.63007 0.85652 0.91424 0.88356 0.08968 0.19264 0.11548 1.17430 0.81424 0.72220 0.63095 0.85434 0.90314 0.89676 0.08499 0.17197 0.14146 1.17430 0.81428 0.72305 0.62673 0.91141 0.88919 0.85250 0.17122 0.17005 0.05982 1.17429 0.81430 0.73878 0.68219 0.90885 0.81057 0.95568 0.18656 0.10250 0.22684 1.17439 0.81403 0.75233 0.55368 0.90525 0.85300 0.85355 0.10024 0.20979 0.22657 1.17437 0.81396 0.75159 0.58655 0.91969 0.85660 0.84355 0.08562 0.22833 0.14459 1.17441 0.81414 0.75458 0.52528 0.90651 0.85261 0.84603 0.07505 0.17180 0.11349 1.17441 0.81410 0.75420 0.53423 0.90282 0.84653 0.85465 0.02488 0.15114 0.19883 1.17442 0.81416 0.75538 0.53317 0.91802 0.84005 0.84385 0.15068 0.09735 0.11620 0.51268 0.18138 0.51558 0.25077 0.51581 0.25658 0.51767 0.25057 0.51017 0.24241 0.50784 0.21223 0.51438 0.30035 0.51362 0.26243 0.51363 0.26708 0.51475 0.29235 0.51452 0.28243 0.51286 0.28475 0.51293 0.28497 0.51453 0.28329 0.51478 0.27980 0.51328 0.29729 0.47016 0.15645 0.51090 0.25269 0.51321 0.25978 0.51125 0.26466 0.51725 0.26185 0.50970 0.17627 0.51659 0.26031 0.51644 0.25905 0.51620 0.25722 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 O N N N 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 -0.457620 -0.280611 -0.156375 -0.137654 -0.274851 -0.249306 0.046622 -0.426696 -0.417878 0.014450 0.170359 -0.429365 -0.433230 0.571169 -0.393154 -0.394357 -0.392556 -0.600564 -0.442834 -0.404854 -0.233911 -0.255797 -0.243271 0.305939 0.233651 0.227606 0.231761 0.247418 0.279924 0.185270 0.223954 0.219284 0.192902 0.203044 0.202389 0.202096 0.202187 0.205423 0.189431 0.373385 0.236405 0.227002 0.224087 0.220900 0.314032 0.223103 0.224504 0.226589 0.00000 8.59454553e-01 -1.55266845e+00 -3.70423700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1845 -3.9465 -0.9415 4.6080 -130.5121 -138.0132 -136.4545 -5.5597 -3.4806 2.9300 4.4811 -3.0199 -1.4613 -5.5597 -3.4806 2.9300 26.2567 38.0041 -42.4149 -20.9209 -19.2780 7.5054 8.1635 14.6952 -23.8146 -18.5291 -9583.5366 -1646.6218 -966.9880 181.6291 8.0665 -15.0101 14.8430 167.1468 16.7704 -1960.7929 -1855.6294 -425.1395 43.3855 93.2510 -7.0224 0 -1014.2608888 4.594E-9 1.082E-5 3.3316109,-2.2452065,-1.0864044,-4.1334664,-2.5877556,2.1784031 C01 [X(C18H25N3O2)] 0.8594546 -1.5526685 -0.3704237 @ 0.000023633 0.000007090 -0.000014200 0.000004268 0.000004992 -0.000001575 -0.000004865 -0.000016084 0.000001273 -0.000011205 -0.000041202 -0.000009834 0.000033845 0.000024569 0.000002315 0.000020863 -0.000012907 -0.000048659 -0.000017953 0.000016505 0.000005094 -0.000006687 0.000021633 0.000015771 -0.000013960 0.000002294 0.000043832 -0.000019943 0.000008735 0.000013537 -0.000001854 -0.000009530 0.000005020 -0.000001183 0.000005241 -0.000007767 0.000005137 -0.000000240 -0.000022568 -0.000002474 -0.000014002 -0.000011077 0.000010197 0.000000907 0.000003522 0.000000409 0.000001977 -0.000007439 0.000005161 -0.000003694 -0.000011183 -0.000017897 0.000025899 0.000006441 -0.000008307 0.000006646 0.000010461 0.000006792 -0.000006027 0.000002607 0.000012090 0.000002958 0.000003281 -0.000004949 -0.000005710 0.000004007 0.000010988 0.000000417 0.000009305 -0.000000869 0.000002019 0.000012790 -0.000000165 0.000002066 -0.000003759 -0.000004025 -0.000000636 -0.000003204 -0.000003065 -0.000006869 -0.000006363 0.000002012 -0.000000480 -0.000001408 -0.000010969 -0.000001283 0.000007056 0.000003201 -0.000001174 -0.000006727 0.000004674 -0.000001796 -0.000001783 0.000000456 0.000001903 -0.000001416 -0.000000799 0.000000979 0.000000539 -0.000000045 0.000000237 -0.000009178 -0.000000253 0.000000448 -0.000009305 -0.000002857 0.000000650 -0.000003125 -0.000003308 0.000001754 -0.000005273 -0.000001654 0.000004507 -0.000007705 -0.000001753 0.000004870 -0.000006066 -0.000010564 -0.000011540 0.000007690 0.000000686 -0.000000087 0.000006480 0.000000566 -0.000009898 0.000009456 -0.000000085 -0.000001330 0.000005002 0.000002188 0.000000553 0.000004400 -0.000000253 0.000001617 0.000003515 -0.000000171 0.000001042 0.000007296 0.000002991 -0.000004130 0.000004299 0.000001955 -0.000003888 0.000004624 290.21149999999983 AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000289938 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32670.inp" -scrdir="/scratch/" chk=000289938-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289938 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 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| 0.000160 0.000044 0.076566 0.025052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.263925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1997.1412448176 280 652 280 85 85 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 0 290.21149999999983 AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844918 0.000000 3.485218 2.375889 0.000000 2.474207 3.253768 3.229633 0.000000 3.461839 4.537976 3.816248 1.472597 0.000000 2.519961 3.661137 2.413925 2.412592 2.406154 0.000000 1.456291 2.487864 2.369161 1.493555 2.428378 1.550555 0.000000 3.665151 3.615668 1.481838 3.170171 3.170725 1.561451 2.443771 0.000000 3.360173 4.842593 3.675591 2.421231 1.514884 1.555439 2.467797 2.603265 0.000000 4.807510 2.968857 1.478317 4.553599 5.143390 3.840610 3.798072 2.613005 5.059328 0.000000 2.423580 1.270015 1.376010 2.506879 3.554967 2.454344 1.544497 2.384644 3.678647 2.508721 0.000000 5.493036 3.963206 2.508868 5.733478 6.230612 4.461167 4.709370 3.253757 5.813177 1.550795 3.543883 0.000000 5.931419 4.132617 2.508580 5.064818 5.386536 4.588491 4.699677 3.156448 5.467174 1.549560 3.607328 2.556744 0.000000 3.693829 5.856880 4.984468 3.371177 2.538546 2.612728 3.372859 3.939509 1.528059 6.410884 4.798852 7.018182 6.946492 0.000000 6.918440 5.014570 3.869121 7.066387 7.595112 5.976395 6.140174 4.686428 7.278645 2.550730 4.839575 1.548229 2.987336 8.533612 0.000000 7.270268 5.148569 3.868379 6.536218 6.920635 6.071536 6.132317 4.619204 7.005726 2.549170 4.885553 2.986238 1.548196 8.474680 2.551658 0.000000 7.746419 5.779979 4.373096 7.412195 7.770411 6.491168 6.741020 5.019142 7.577975 2.986792 5.493284 2.557538 2.558057 8.953425 1.547370 1.547439 0.000000 2.783823 3.838683 4.518289 1.478527 2.464275 3.687975 2.536432 4.615999 3.533111 5.776042 3.510974 6.978278 6.339204 4.015686 8.269902 7.738883 8.677409 0.000000 5.109010 7.213148 6.140774 4.560790 3.434482 3.825915 4.734002 4.928356 2.533850 7.501690 6.110218 8.060965 7.859726 1.418324 9.544160 9.375045 9.839848 5.146006 0.000000 3.161260 5.787089 5.404405 3.668030 3.346537 3.096380 3.436225 4.627821 2.587832 6.866236 4.925104 7.404285 7.649760 1.419498 8.947063 9.150611 9.570706 3.942524 2.440766 0.000000 5.907875 8.291542 7.395728 5.674683 4.667121 5.011626 5.812008 6.225282 3.846404 8.784464 7.258489 9.271280 9.227036 2.464802 10.778518 10.740468 11.153990 6.015106 1.412267 2.828615 0.000000 4.329686 7.082714 6.793981 4.980581 4.597667 4.475109 4.809458 5.987246 3.876760 8.246407 6.290045 8.704783 9.047102 2.456520 10.252384 10.543808 10.916274 5.018712 2.812295 1.412945 2.441684 0.000000 5.590231 8.238787 7.681451 5.853014 5.149062 5.279026 5.847092 6.679493 4.376627 9.117747 7.339304 9.563341 9.762231 2.849610 11.104511 11.275775 11.650293 5.964062 2.446199 2.456115 1.413767 1.413996 0.000000 2.565133 4.085254 2.981132 3.311231 3.351700 1.100335 2.183278 2.207543 2.235625 4.301294 3.002166 4.577399 5.244508 2.735480 6.125109 6.637221 6.829427 4.396256 3.923296 2.900353 4.918847 4.144502 5.013384 0.000000 4.359079 4.357484 2.138971 4.222146 4.112318 2.222246 3.344187 1.104441 3.248517 2.854813 3.207035 2.948696 3.405765 4.389293 4.365286 4.685324 4.754684 5.645983 5.240169 5.074197 6.475844 6.339901 6.956337 2.401041 0.000000 4.402504 4.232480 2.138115 3.249449 2.924379 2.215419 3.027246 1.109185 2.623221 3.007684 3.041175 3.854387 2.991939 4.100585 5.109819 4.496090 5.110904 4.723634 4.887986 5.040615 6.270019 6.386971 6.917964 3.063723 1.791008 0.000000 4.390757 5.549083 3.978105 3.261047 2.118649 2.199287 3.362454 2.665279 1.107686 5.194833 4.319112 5.877063 5.347812 2.139238 7.271040 6.851057 7.392715 4.458639 2.576240 3.440959 3.980793 4.583828 4.806657 2.829109 3.108014 2.358269 0.000000 4.853321 2.461381 2.062453 4.727658 5.577857 4.443688 4.015106 3.462535 5.690173 1.108758 2.513806 2.170036 2.175454 7.001641 2.794596 2.797850 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2.185157 3.545379 3.512931 1.106632 6.834435 3.990280 2.196464 3.520332 5.770232 7.742369 7.564548 9.124593 8.972204 9.677843 5.469680 3.930653 3.013322 5.249607 2.501496 4.315873 3.839061 4.344480 0.000000 6.170032 4.825593 2.779793 5.215095 5.240325 4.407327 4.869173 2.873565 5.130691 2.187462 4.051863 2.830017 1.110095 6.594728 3.392828 2.178507 2.830450 6.601108 7.357268 7.445196 8.734799 8.807352 9.388613 5.039236 2.919245 2.516187 4.806822 3.094330 4.653185 2.654325 3.834447 1.786243 0.000000 7.546992 5.852033 4.685017 7.910774 8.389933 6.581702 6.873820 5.346706 7.916184 3.510126 5.655504 2.186506 3.991593 9.079167 1.106777 3.514563 2.193902 9.129784 10.049370 9.453541 11.228861 10.697994 11.529978 6.571815 4.833537 5.844552 7.876630 3.803470 8.179946 2.495726 2.535564 5.037887 4.218171 0.000000 6.990418 4.776947 4.172133 7.232532 7.947707 6.421060 6.322487 5.248058 7.774911 2.825011 4.888585 2.180708 3.400238 9.027341 1.109322 2.831751 2.180741 8.303002 10.131719 9.329531 11.354995 10.644130 11.592179 6.595127 5.097959 5.711207 7.890801 2.613161 7.724501 3.091329 2.503574 4.224423 4.075726 1.778427 0.000000 7.353019 4.923081 4.171159 6.692518 7.277227 6.513239 6.314340 5.185335 7.508851 2.823206 4.935804 3.398600 2.180817 8.969119 2.831217 1.109240 2.180436 7.750881 9.965614 9.532941 11.317200 10.936705 11.763099 7.092654 5.385731 5.144932 7.488635 2.616446 6.761100 4.077016 4.220010 2.505157 3.091530 3.841853 2.659760 0.000000 8.093224 6.048215 4.684668 7.090044 7.326216 6.729682 6.862632 5.246558 7.484462 3.508700 5.723370 3.990733 2.186555 8.985232 3.514331 1.106863 2.193539 8.296990 9.774443 9.781698 11.167281 11.172438 11.811503 7.373528 5.321670 4.908393 7.205446 3.807964 6.636935 4.221186 5.035384 2.533545 2.496960 4.360416 3.842084 1.778574 0.000000 8.747608 6.630208 5.419018 8.430261 8.827394 7.585735 7.777453 6.122195 8.677173 3.987639 6.470059 3.517058 3.517197 10.058371 2.190732 2.190404 1.106827 9.653464 10.943250 10.662742 12.259282 12.008727 12.754516 7.912103 5.852359 6.194056 8.485746 4.177891 8.341962 3.841172 4.361523 4.361463 3.839245 2.537766 2.500065 2.499491 2.536464 0.000000 7.997567 6.349957 4.595679 7.596602 7.754358 6.435221 6.932405 4.914008 7.417657 3.406795 5.858418 2.839368 2.839733 8.760715 2.181871 2.182059 1.109947 8.952373 9.521155 9.482511 10.827100 10.792252 11.414354 6.735681 4.475105 4.922462 7.089159 4.054499 7.264498 2.662927 3.850954 3.850480 2.660469 2.504930 3.093903 3.093772 2.504894 1.779961 0.000000 0.998331 2.283967 3.598680 2.919211 4.150276 3.275640 1.984112 4.145932 4.236912 4.732406 2.340579 5.444726 5.943426 4.677664 6.756408 7.163086 7.656279 3.031519 6.092556 4.125140 6.889646 5.226364 6.526120 3.356358 4.851285 4.902308 5.233339 4.553281 4.830966 5.869367 4.937598 5.837185 6.352151 7.412616 6.671584 7.099875 8.039400 8.593271 8.040377 0.000000 2.731751 4.523411 5.166210 2.170615 2.804857 3.881939 2.911046 5.088654 3.577147 6.521075 4.151301 7.586436 7.189454 3.615723 8.959971 8.626698 9.463086 1.107805 4.708444 3.252555 5.364642 4.139029 5.126345 4.383436 6.026760 5.292107 4.588747 6.550280 3.666993 7.772311 7.411912 6.709284 7.370679 9.746562 9.032168 8.687223 9.219304 10.469519 9.683336 3.147707 0.000000 3.874928 4.610973 5.176497 2.101761 2.682555 4.448267 3.448559 5.225546 4.028112 6.344752 4.299104 7.658912 6.677995 4.542502 8.881370 8.052096 9.127302 1.101796 5.471335 4.660676 6.341612 5.651894 6.423568 5.268155 6.293419 5.112992 4.796010 6.314863 3.089048 7.906443 7.707283 5.962369 6.922303 9.798506 8.916963 8.054330 8.486963 10.078152 9.392772 4.099022 1.799147 0.000000 2.750971 3.294790 4.547343 2.108117 3.400156 4.177750 2.754346 4.975057 4.368443 5.666985 3.343211 6.872738 6.356500 4.908536 8.077332 7.643261 8.578047 1.103859 6.128882 4.668256 6.974675 5.728691 6.804871 4.805948 5.995603 5.207775 5.313850 5.431911 3.946340 7.293370 6.718568 5.795093 6.790417 8.951618 7.966900 7.507070 8.275479 9.496302 8.981572 2.614940 1.803602 1.787890 0.000000 5.770942 7.557142 6.226379 4.852951 3.528973 4.107089 5.144000 4.911688 2.715624 7.488026 6.388459 8.071951 7.636021 2.178354 9.488199 9.120897 9.617987 5.593494 1.097951 3.436238 2.174400 3.910230 3.438283 4.363033 5.181360 4.651389 2.311230 8.252814 3.838805 7.513670 8.240402 7.501835 7.024697 10.007841 10.144307 9.786677 9.407077 10.706323 9.218262 6.729247 5.332000 5.782849 6.612390 0.000000 2.162041 4.921874 4.874627 3.250220 3.388002 2.819883 2.768428 4.373051 2.816476 6.322867 4.200195 6.872440 7.259945 2.185415 8.399909 8.718874 9.133848 3.448334 3.438714 1.095443 3.923990 2.173614 3.443552 2.580882 4.889468 4.945970 3.831883 6.638054 4.378318 6.794194 6.503376 7.185609 7.200809 8.924789 8.678128 8.999926 9.433917 10.202083 9.158874 3.090781 2.800401 4.348433 3.966206 4.348450 0.000000 6.988679 9.309458 8.294825 6.613234 5.490580 5.948966 6.823467 7.050119 4.711175 9.644193 8.243256 10.110588 9.982237 3.454181 11.591300 11.479692 11.886583 6.961783 2.177635 3.924650 1.096057 3.437791 2.180810 5.879941 7.241133 6.994637 4.652771 10.347096 6.042932 9.552161 10.095246 9.876448 9.411179 12.020533 12.221171 12.110717 11.836986 12.985414 11.487703 7.972010 6.335186 7.188062 7.958701 2.500705 5.020041 0.000000 4.485028 7.324264 7.325823 5.532295 5.388084 5.135131 5.257911 6.677072 4.758284 8.762209 6.682155 9.174937 9.688923 3.445759 10.712596 11.154870 11.491546 5.378174 3.908492 2.173327 3.436037 1.096207 2.178175 4.702946 7.027759 7.184306 5.556369 9.103129 6.386970 8.991127 8.729415 9.628866 9.534946 11.129877 11.028218 11.476039 11.849976 12.566312 11.433589 5.264993 4.406721 6.080324 5.932941 5.006430 2.493476 4.345722 0.000000 6.506159 9.224755 8.743947 6.883428 6.209435 6.346547 6.875746 7.754049 5.472509 10.179009 8.368736 10.582904 10.849650 3.945573 12.125811 12.358719 12.704880 6.882266 3.441202 3.449024 2.182014 2.183031 1.095965 6.019738 7.994427 8.007635 5.878667 10.709196 7.049749 10.183332 10.310114 10.772170 10.471097 12.516849 12.610395 12.843780 12.901155 13.807463 12.457764 7.406716 5.972843 7.315546 7.691663 4.344931 4.346858 2.516200 2.513188 0.000000 C18H25N3O2 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 0 290.21149999999983 AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5784942 0.1262082 0.1182629 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= 15225 LenP2D= 47673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.12D-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= 268 269 269 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1013.82849579401 -1013.77598227011 0.052513523902 -1014.09796366837 -0.321981398261 -1013.96200329081 0.135960377563 -1014.22172697960 -0.259723688789 -1014.25952097146 -0.037793991866 -1014.26039074082 -0.000869769363 -1014.26057537126 -0.000184630434 -1014.26059647977 -0.000021108508 -1014.26060038487 -0.000003905105 -1014.26082575619 -0.000225371313 -1014.26082629182 -0.000000535639 -1014.26082613946 0.000000152361 -1014.26082649374 -0.000000354273 -1014.26082651421 -0.000000020471 -1014.26082651632 -0.000000002114 -1014.26082651653 -0.000000000211 -1014.26082651659 -0.000000000060 -1014.26082652 18 1.009181577657e+03 -6.356524660967e+03 2.335941011975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945425. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.19D+02 6.93D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 9.90D+01 2.63D+00. 144 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.26D-01 6.15D-02. 144 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 8.95D-05 6.45D-04. 83 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.35D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.74D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 8.14D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 666 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.402 -7.807 195.372 -8.807 -17.321 170.545 394.706 -25.986 383.167 -21.881 -65.203 312.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5676.300S 2018-04-13T00:13:53.000+02:00 -18.76698 -18.73969 -14.03771 -14.01435 -14.01255 -9.99425 -9.99068 -9.95174 -9.94412 -9.94242 -9.92367 -9.90776 -9.90238 -9.90109 -9.90090 -9.90079 -9.89990 -9.89980 -9.89937 -9.89855 -9.89815 -9.89707 -9.89075 -0.96568 -0.93273 -0.89398 -0.87151 -0.77451 -0.76457 -0.74660 -0.72438 -0.68218 -0.67745 -0.66902 -0.66571 -0.65422 -0.61185 -0.58210 -0.56154 -0.55594 -0.54104 -0.53086 -0.51787 -0.50744 -0.50172 -0.47047 -0.46493 -0.45693 -0.44143 -0.43722 -0.42397 -0.41828 -0.40419 -0.39937 -0.39803 -0.39306 -0.38083 -0.37809 -0.36611 -0.36563 -0.36234 -0.35455 -0.35298 -0.34825 -0.34120 -0.33787 -0.33372 -0.32604 -0.31783 -0.31286 -0.30872 -0.30687 -0.29692 -0.29380 -0.28614 -0.28433 -0.27695 -0.27277 -0.25095 -0.21946 -0.21887 -0.21606 -0.21146 -0.20894 -0.15407 -0.03467 -0.03154 -0.02679 0.04454 0.04934 0.06159 0.07249 0.08098 0.08223 0.08767 0.09479 0.09916 0.10072 0.10535 0.10803 0.11508 0.12058 0.12965 0.13114 0.13736 0.14129 0.14424 0.14691 0.15150 0.15720 0.16292 0.16389 0.16820 0.17478 0.17717 0.17852 0.18059 0.18501 0.18942 0.19491 0.19714 0.20134 0.20410 0.20781 0.21144 0.21475 0.22153 0.22397 0.22869 0.23565 0.23719 0.24308 0.25256 0.26291 0.26740 0.27036 0.27463 0.28750 0.29260 0.29449 0.29758 0.30020 0.30294 0.30604 0.31920 0.32382 0.33095 0.33864 0.34823 0.35446 0.35891 0.36085 0.36337 0.37079 0.37598 0.38283 0.38645 0.39104 0.39441 0.40003 0.41218 0.41470 0.41590 0.41885 0.43056 0.43507 0.43977 0.44490 0.44822 0.45424 0.46642 0.46764 0.47456 0.48102 0.48946 0.49453 0.49733 0.51379 0.51837 0.53601 0.54872 0.55331 0.56088 0.58545 0.59452 0.61357 0.62616 0.63188 0.63645 0.65563 0.66970 0.67237 0.68675 0.68909 0.70281 0.71723 0.72140 0.73613 0.74997 0.76955 0.78712 0.78895 0.81675 0.82079 0.83496 0.84993 0.86872 0.88795 0.89373 0.90689 0.91541 0.91862 0.93001 0.93544 0.94654 0.95111 0.96177 0.96915 0.99293 1.00567 1.00963 1.01643 1.03349 1.03802 1.05285 1.06923 1.09098 1.09279 1.10402 1.10686 1.11181 1.13616 1.13691 1.14706 1.15469 1.16286 1.17875 1.19282 1.21027 1.21385 1.22458 1.23189 1.26021 1.29051 1.31079 1.35534 1.37774 1.42504 1.43778 1.46290 1.50433 1.53704 1.54421 1.59298 1.62083 1.71271 1.82793 22.33221 22.43487 22.48035 22.53013 22.56373 22.56623 22.58180 22.59221 22.59615 22.63446 22.64660 22.66122 22.66518 22.67752 22.68888 22.69891 22.71468 22.79293 31.49641 31.51500 31.56152 41.56149 41.57826 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 O N N N 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 -0.457709 -0.280521 -0.156451 -0.137802 -0.274833 -0.249325 0.047152 -0.426708 -0.418042 0.014751 0.170156 -0.429467 -0.433292 0.571238 -0.393231 -0.394433 -0.392412 -0.600559 -0.442880 -0.404816 -0.233909 -0.255846 -0.243256 0.305908 0.233641 0.227631 0.231781 0.247362 0.279904 0.185276 0.223973 0.219287 0.192909 0.203047 0.202400 0.202104 0.202193 0.205401 0.189403 0.373387 0.236374 0.227002 0.224091 0.220920 0.313999 0.223102 0.224518 0.226583 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 O O N N N C C C C C C C C C C C C C C C C C C -0.084321 -0.280521 -0.156451 -0.137802 0.005072 0.056582 0.047152 0.034564 -0.186262 0.262113 0.170156 -0.020218 -0.021096 0.571238 0.012216 0.009863 0.002392 0.086908 -0.221960 -0.090817 -0.010807 -0.031329 -0.016673 0.00000 -8.96179660e-01 -1.55426006e+00 2.61254665e-01 2.76401606e+02 -7.80653726e+00 1.95372300e+02 -8.80717108e+00 -1.73209187e+01 1.70544906e+02 -13.3988 -6.4014 -3.3359 0.0001 0.0004 0.0008 5.4758 23.9943 32.7012 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 -3.1842 23.7753 32.6143 50.9572 54.7131 81.2812 98.8179 128.3505 150.4154 170.2213 184.5547 197.4923 209.4655 219.3869 252.3801 271.1114 285.8759 291.9388 318.5789 328.4372 361.9571 391.9632 403.7201 419.9045 431.3118 446.4703 469.4944 483.9278 495.1202 528.7470 582.0430 605.5711 617.6402 649.7410 663.5907 682.3721 708.6829 721.8085 734.2918 757.5051 775.5849 784.8282 791.0467 806.8944 840.9792 859.6638 867.3572 883.8800 894.2268 914.4977 919.3734 931.8162 968.1982 978.2002 982.9815 987.1204 991.9773 1004.0165 1006.1057 1027.4890 1031.3408 1042.9574 1046.2632 1056.2981 1059.0140 1072.6088 1084.0935 1101.1213 1109.3895 1110.7989 1142.1139 1153.5535 1171.5951 1179.5265 1189.0832 1191.0789 1197.0642 1203.6059 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