Gaussian 09 GINC-KIMIK2019 CBGUSER 000192366 EM64L-G09RevD.01 19-Oct-2017 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 354.25039999999973 0 1 AuxInfo=1/0/N:24,19,22,10,16,26,27,11,8,20,28,12,14,23,15,25,17,9,18,13,21,7,6,5,4,3,2,1/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOOONCCCC3CCCC3C3C3CC3C3CC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s7;s6;s8;s11;s5s9;s9;s13;s12;s2s14;s15;s12;s15s17;s5s18;s14;s18;s16;s3s21;s23;s25s26;s4s23;s7;s8;s8;s10;s10;s10;s11;s11;s12;s16;s16;s5;s19;s19;s19;s20;s22;s22;s22;s24;s24;s24;s26;s2;s27;s28;s28;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5219.inp" -scrdir="/scratch/" chk=000192366.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 000192366 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 19 20 21 22 22 22 23 23 24 24 24 25 26 26 27 28 28 6 7 17 52 25 56 28 57 13 21 40 7 8 10 9 29 11 30 31 13 14 32 33 34 12 35 36 16 19 37 15 17 22 18 20 24 38 39 20 21 23 41 42 43 44 25 45 46 47 26 28 48 49 50 27 27 51 53 54 55 1.4695 1.4633 1.3808 0.9896 1.3763 0.9882 1.438 0.9799 1.4298 1.4282 1.0225 1.5232 1.5145 1.5019 1.4839 1.0994 1.5342 1.1121 1.1082 1.4125 1.3949 1.1022 1.0959 1.0983 1.5438 1.1079 1.1123 1.543 1.5331 1.1206 1.4264 1.4318 1.4871 1.4571 1.3985 1.5266 1.1084 1.1089 1.3911 1.4343 1.4037 1.0955 1.0958 1.0955 1.0929 1.4066 1.101 1.105 1.1003 1.3999 1.5034 1.0953 1.0978 1.0956 1.397 1.4023 1.0912 1.0892 1.1076 1.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 17 25 28 13 13 21 1 1 7 7 8 1 1 6 6 9 6 6 6 11 11 30 7 7 13 6 6 6 32 32 33 8 8 8 12 12 35 11 11 11 16 16 19 5 5 9 9 9 17 13 13 18 12 12 12 24 24 38 2 2 14 15 15 21 12 12 12 41 41 42 15 15 17 5 5 18 14 14 14 45 45 46 18 18 26 16 16 16 48 48 49 3 3 21 23 23 27 25 25 26 4 4 4 23 23 54 2 3 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 52 56 57 21 40 40 8 10 8 10 10 9 29 9 29 29 11 30 31 30 31 31 13 14 14 32 33 34 33 34 34 12 35 36 35 36 36 16 19 37 19 37 37 9 15 15 17 22 22 18 20 20 24 38 39 38 39 39 14 20 20 21 23 23 41 42 43 42 43 43 17 44 44 18 25 25 45 46 47 46 47 47 26 28 28 48 49 50 49 50 50 21 27 27 27 51 51 26 53 53 23 54 55 54 55 55 111.2836 111.7881 110.4747 105.8213 119.4716 120.4525 115.1008 113.9295 117.9543 120.6419 116.8323 120.2488 112.0408 120.9399 119.7779 113.6538 110.8097 109.9146 110.1473 110.5702 110.4966 104.7421 116.6666 125.0681 118.2532 111.3021 111.9626 111.3432 107.4815 106.5762 107.9207 114.0434 109.3187 109.7988 109.0753 108.5551 105.7138 112.157 111.2435 107.0747 110.3557 108.0514 107.752 127.4304 110.0035 122.4643 118.2905 122.391 119.3128 107.1881 119.4271 133.3816 113.0558 109.1943 109.7604 109.2401 109.8011 105.5087 114.398 121.5836 124.0182 106.2354 133.8077 119.9534 111.4234 111.3348 112.0256 107.2691 107.2796 107.251 117.5165 120.1687 122.2971 110.3367 129.3519 120.1016 112.0541 111.859 110.9452 107.8581 107.026 106.8225 118.4705 121.8559 119.6502 111.7918 110.7767 111.9667 106.9694 108.354 106.72 123.9167 116.5627 119.4978 122.0948 119.6753 118.2295 119.8292 119.263 120.9073 113.1645 107.0143 103.0237 112.4434 111.5823 109.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 56 56 57 57 57 21 21 40 40 13 13 40 40 8 8 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 8 8 8 1 1 6 6 29 29 6 6 6 30 30 30 31 31 31 7 7 14 14 7 7 13 13 8 8 8 35 35 35 36 36 36 11 11 11 19 19 19 37 37 37 11 11 11 16 16 16 37 37 37 5 5 9 9 9 9 22 22 9 9 9 17 17 17 13 13 20 20 13 13 18 18 12 12 12 38 38 38 39 39 39 2 2 14 14 15 15 23 23 15 15 21 21 5 5 18 18 18 18 28 28 18 18 18 26 26 26 3 3 21 21 23 23 51 51 2 2 3 3 4 4 4 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 17 17 25 25 28 28 28 13 13 13 13 21 21 21 21 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 17 17 17 17 22 22 22 22 22 22 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 27 27 27 27 27 27 27 27 14 20 21 27 23 54 55 9 15 9 15 18 25 18 25 9 29 9 29 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 12 35 36 12 35 36 12 35 36 5 15 5 15 17 22 17 22 16 19 37 16 19 37 16 19 37 24 38 39 24 38 39 24 38 39 41 42 43 41 42 43 41 42 43 18 20 18 20 2 20 2 20 45 46 47 45 46 47 21 23 21 23 17 44 17 44 48 49 50 48 49 50 48 49 50 15 44 15 44 5 25 5 25 26 28 26 28 3 27 3 27 27 51 27 51 4 54 55 4 54 55 26 53 26 53 25 53 25 53 178.8999 -1.2385 -20.6076 161.1432 37.9793 -86.4357 158.6181 176.997 -6.6362 37.0708 -146.5624 5.7863 -179.5687 145.2327 -40.1223 147.2972 -4.5782 -7.9752 -159.8505 -153.1484 -30.6369 84.2741 -87.0019 35.5097 150.4206 69.2121 -168.2764 -53.3654 33.1109 153.4357 -85.648 -33.2282 87.0966 -151.987 171.2333 -68.4418 52.4745 -149.126 32.1657 -79.4555 101.8362 74.0139 -104.6944 155.3868 -82.228 33.3173 33.2574 155.6426 -88.8121 -82.239 40.1462 155.6915 -4.2832 179.7638 174.5166 -1.4364 178.7149 -0.4137 0.0254 -179.1033 -64.9247 59.2189 176.7104 172.5567 -63.2996 54.1919 57.8261 -178.0302 -60.5388 -69.5951 168.5759 53.3683 165.7685 43.9396 -71.2681 48.1902 -73.6388 171.1535 51.9946 171.7043 -68.1996 177.1522 -63.1381 56.958 -65.085 54.6247 174.7208 5.0157 -174.4187 -178.4035 2.1621 -179.4448 0.6975 -0.2886 179.8537 -157.6795 -36.4127 82.76 23.2004 144.4672 -96.3601 -1.335 177.9594 177.9871 -2.7184 -1.3825 177.1204 179.361 -2.1362 -55.1736 -174.3744 66.6246 66.6296 -52.5712 -171.5721 -178.1144 62.6848 -56.3161 -179.8449 1.6863 0.0029 -178.4658 -2.807 -178.022 177.7806 2.5656 179.7715 -1.9955 -1.0103 177.2227 4.9522 -176.8471 179.1467 -2.6526 -0.4309 179.798 -178.7039 1.5251 54.8185 176.2235 -60.8299 -126.9689 -5.5638 117.3827 179.5537 -0.7066 1.223 -179.0372 0.3371 -179.3983 -179.8887 0.376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 328 342 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 21775 LenP2D= 66056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.81D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 328 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00190 0.00252 0.00333 0.00369 0.00398 0.00408 0.00416 0.00677 0.00823 0.00918 0.01089 0.01445 0.01519 0.01576 0.01626 0.01647 0.01710 0.01772 0.01834 0.01891 0.01922 0.01947 0.02015 0.02057 0.02069 0.02083 0.02091 0.02102 0.02118 0.02168 0.02274 0.02595 0.03154 0.03303 0.03383 0.03579 0.03721 0.04718 0.04755 0.04789 0.04934 0.05052 0.05441 0.05506 0.05508 0.05738 0.05779 0.05849 0.06322 0.06501 0.07097 0.07316 0.07702 0.08543 0.08727 0.08828 0.12121 0.12357 0.12509 0.12909 0.13263 0.14240 0.14562 0.15048 0.15323 0.15920 0.15939 0.15948 0.15989 0.15995 0.16000 0.16000 0.16002 0.16003 0.16017 0.16028 0.16039 0.16078 0.16121 0.16155 0.16226 0.16306 0.16803 0.17644 0.18624 0.19690 0.22101 0.22261 0.22606 0.22775 0.22877 0.23479 0.23742 0.24279 0.24479 0.24644 0.24899 0.24962 0.24985 0.25074 0.25132 0.26305 0.27602 0.27963 0.28703 0.29061 0.29150 0.29416 0.29979 0.31072 0.31228 0.31553 0.31698 0.32184 0.32358 0.32439 0.32625 0.32678 0.32800 0.32813 0.32852 0.32868 0.32926 0.33308 0.33452 0.33537 0.33710 0.33750 0.33872 0.33943 0.33965 0.34158 0.34160 0.34204 0.34223 0.34264 0.34496 0.34652 0.34677 0.34903 0.34930 0.36281 0.37143 0.38075 0.39378 0.39663 0.40466 0.41122 0.42355 0.42479 0.43654 0.43856 0.44886 0.45267 0.45688 0.46275 0.47021 0.47514 0.48141 0.49352 0.49601 0.49900 0.51383 0.58282 RFO step: Lambda=-6.85374021D-08. 1 2 0.00081366 0.00000037 0.00000026 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 2.87867 2.83948 2.67409 1.86938 2.67581 1.87304 2.80220 1.87185 2.66779 2.65342 1.92422 2.87646 2.88614 2.87177 2.84153 2.08729 2.93248 2.09100 2.09217 2.68198 2.68110 2.08191 2.08920 2.08889 2.93935 2.09332 2.09847 2.93808 2.92562 2.10139 2.70070 2.71457 2.86487 2.76314 2.67585 2.92255 2.09460 2.09528 2.65745 2.71425 2.69553 2.09014 2.08945 2.08942 2.07142 2.67246 2.08857 2.07465 2.09065 2.67360 2.86272 2.09333 2.08783 2.09584 2.65604 2.68458 2.07216 2.06735 2.09557 2.08797 1.92058 1.94280 1.89383 1.89626 2.16313 2.19134 1.97783 1.97767 2.07258 2.09249 2.05296 2.12527 1.94671 2.15576 2.01008 1.98736 1.97513 1.89399 1.89252 1.93006 1.90973 1.85842 2.01595 2.20856 2.05696 1.93050 1.94375 1.92235 1.88702 1.89380 1.88493 2.01100 1.90302 1.91923 1.89394 1.89053 1.83814 1.98321 1.94813 1.85427 1.92894 1.86280 1.87997 2.23001 1.89676 2.15621 2.06296 2.16216 2.05749 1.87127 2.06837 2.34345 2.00424 1.88002 1.91858 1.89461 1.91220 1.84725 2.00497 2.11760 2.16039 1.85439 2.34389 2.08416 1.94270 1.93408 1.94307 1.88237 1.88229 1.87658 2.06129 2.09506 2.12516 1.90557 2.24946 2.12801 1.92571 1.95233 1.92244 1.90208 1.84603 1.91215 2.05496 2.13409 2.09278 1.93151 1.93689 1.94540 1.88234 1.90066 1.86461 2.14092 2.07788 2.06317 2.13500 2.07777 2.07041 2.09935 2.06991 2.11392 1.99431 1.91900 1.80066 1.91624 1.94065 1.88780 3.12649 0.00651 -0.61780 2.57785 0.83395 -1.32977 2.94308 3.13984 -0.02354 0.25660 -2.90678 0.00653 3.12993 2.88454 -0.27524 2.58390 0.00198 -0.16899 -2.75091 -2.96374 -0.81463 1.19732 -1.80540 0.34372 2.35566 0.95627 3.10539 -1.16585 0.68050 2.77942 -1.41292 -0.48227 1.61665 -2.57569 3.04374 -1.14053 0.95032 -2.68260 0.52367 -1.40090 1.80536 1.18746 -1.88946 2.90089 -1.24838 0.75877 0.77184 2.90575 -1.37029 -1.26987 0.86404 2.87119 0.01948 -3.09735 3.10231 -0.01452 3.07930 -0.02482 0.00373 -3.10039 -1.18723 1.00839 3.05309 2.95718 -1.13038 0.91432 0.97013 -3.11743 -1.07274 -1.03554 3.13477 1.12987 3.04187 0.92900 -1.07590 1.00235 -1.11052 -3.11542 0.91702 3.01178 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0.00000 0.00001 0.00001 -0.00002 0.00004 0.00003 0.00002 -0.00004 -0.00006 -0.00007 0.00000 0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00006 0.00009 0.00001 0.00006 0.00004 0.00015 -0.00001 0.00015 -0.00023 0.00004 0.00004 -0.00006 -0.00016 0.00006 -0.00009 0.00018 -0.00005 -0.00007 0.00002 -0.00001 0.00007 0.00005 -0.00003 0.00006 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00006 -0.00001 -0.00011 0.00000 0.00003 0.00003 0.00008 0.00006 -0.00002 -0.00006 0.00006 -0.00013 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00022 -0.00005 -0.00001 -0.00009 -0.00004 -0.00003 -0.00003 -0.00002 0.00006 0.00002 -0.00007 0.00004 0.00001 -0.00004 0.00008 -0.00002 -0.00002 -0.00001 -0.00006 0.00001 0.00005 -0.00006 0.00014 -0.00008 -0.00008 -0.00003 0.00012 0.00000 -0.00002 0.00000 0.00000 -0.00013 0.00013 0.00014 -0.00005 0.00011 -0.00009 -0.00005 -0.00007 0.00014 -0.00017 0.00003 -0.00003 0.00003 -0.00001 0.00003 0.00003 -0.00006 -0.00004 -0.00010 0.00006 0.00008 0.00000 0.00001 0.00016 0.00011 0.00179 0.00174 -0.00113 -0.00112 -0.00112 0.00007 0.00013 -0.00092 -0.00087 -0.00021 -0.00002 0.00078 0.00097 -0.00001 -0.00036 0.00041 0.00006 0.00115 0.00105 0.00108 0.00128 0.00118 0.00121 0.00087 0.00077 0.00080 0.00050 0.00048 0.00051 0.00025 0.00022 0.00025 0.00072 0.00069 0.00072 -0.00092 -0.00100 -0.00107 -0.00115 -0.00080 -0.00088 0.00040 0.00044 0.00040 0.00053 0.00057 0.00054 0.00044 0.00048 0.00044 0.00005 -0.00001 0.00012 0.00006 -0.00011 -0.00015 -0.00019 -0.00022 -0.00018 -0.00015 -0.00029 -0.00021 -0.00018 -0.00032 -0.00026 -0.00022 -0.00036 -0.00010 -0.00008 -0.00001 -0.00019 -0.00017 -0.00010 -0.00004 -0.00002 0.00006 -0.00001 -0.00006 -0.00005 0.00009 0.00005 0.00006 0.00006 0.00002 0.00002 0.00001 0.00007 0.00006 0.00013 0.00010 0.00015 0.00013 0.00018 -0.00064 -0.00071 -0.00065 -0.00068 -0.00075 -0.00068 -0.00013 -0.00023 -0.00021 -0.00030 -0.00016 -0.00017 -0.00008 -0.00008 -0.00087 -0.00081 -0.00076 -0.00086 -0.00081 -0.00076 -0.00098 -0.00093 -0.00087 0.00008 0.00009 0.00003 0.00003 0.00021 0.00003 0.00029 0.00011 -0.00002 0.00011 -0.00012 0.00001 -0.00028 -0.00024 -0.00006 -0.00002 0.00004 -0.00003 -0.00008 -0.00015 0.00069 0.00058 0.00064 0.00082 0.00071 0.00077 -0.00001 0.00002 -0.00006 -0.00003 0.00005 0.00002 0.00013 0.00009 2.87857 2.83983 2.67419 1.86939 2.67577 1.87301 2.80227 1.87184 2.66771 2.65339 1.92420 2.87647 2.88616 2.87169 2.84143 2.08725 2.93248 2.09099 2.09215 2.68203 2.68107 2.08193 2.08920 2.08888 2.93935 2.09330 2.09849 2.93809 2.92563 2.10139 2.70071 2.71463 2.86483 2.76309 2.67588 2.92245 2.09460 2.09528 2.65741 2.71427 2.69558 2.09014 2.08946 2.08942 2.07140 2.67249 2.08860 2.07467 2.09062 2.67354 2.86265 2.09333 2.08785 2.09580 2.65601 2.68461 2.07215 2.06735 2.09556 2.08797 1.92052 1.94290 1.89383 1.89632 2.16318 2.19149 1.97782 1.97782 2.07236 2.09253 2.05300 2.12521 1.94654 2.15582 2.00999 1.98754 1.97508 1.89391 1.89254 1.93004 1.90979 1.85847 2.01592 2.20862 2.05693 1.93052 1.94375 1.92234 1.88700 1.89379 1.88495 2.01106 1.90300 1.91912 1.89394 1.89056 1.83816 1.98329 1.94818 1.85425 1.92888 1.86286 1.87984 2.23002 1.89674 2.15621 2.06294 2.16216 2.05750 1.87127 2.06840 2.34343 2.00446 1.87996 1.91857 1.89451 1.91215 1.84722 2.00494 2.11758 2.16045 1.85442 2.34382 2.08420 1.94271 1.93404 1.94315 1.88236 1.88228 1.87657 2.06123 2.09507 2.12521 1.90552 2.24961 2.12792 1.92564 1.95230 1.92256 1.90208 1.84601 1.91215 2.05496 2.13396 2.09291 1.93165 1.93684 1.94551 1.88225 1.90060 1.86453 2.14106 2.07771 2.06320 2.13497 2.07780 2.07041 2.09938 2.06994 2.11386 1.99427 1.91890 1.80072 1.91632 1.94064 1.88781 3.12666 0.00663 -0.61601 2.57959 0.83282 -1.33089 2.94196 3.13991 -0.02341 0.25568 -2.90765 0.00631 3.12991 2.88532 -0.27427 2.58389 0.00162 -0.16859 -2.75086 -2.96259 -0.81357 1.19840 -1.80412 0.34490 2.35687 0.95715 3.10616 -1.16505 0.68100 2.77990 -1.41241 -0.48203 1.61687 -2.57544 3.04445 -1.13984 0.95104 -2.68352 0.52267 -1.40198 1.80421 1.18666 -1.89034 2.90129 -1.24794 0.75917 0.77237 2.90632 -1.36975 -1.26943 0.86452 2.87164 0.01953 -3.09736 3.10243 -0.01446 3.07919 -0.02497 0.00354 -3.10061 -1.18741 1.00824 3.05280 2.95697 -1.13056 0.91400 0.96988 -3.11765 -1.07310 -1.03565 3.13469 1.12986 3.04168 0.92883 -1.07599 1.00231 -1.11054 -3.11537 0.91701 3.01172 -1.18376 -3.14086 -1.04614 1.04156 -1.11202 0.98270 3.07040 0.03094 -3.09813 -3.13126 0.02286 -3.12114 -0.00171 -0.01471 3.10472 -2.22887 -0.10844 2.02267 0.95006 3.07049 -1.08159 -0.02653 3.07140 3.09969 -0.08557 -0.01966 3.06080 3.13865 -0.06408 -0.88767 -2.97679 1.23043 1.21720 -0.87193 -2.94788 -3.05657 1.13749 -0.93847 3.12804 0.04869 0.00999 -3.06936 0.01267 -3.11242 -3.09305 0.06505 -3.12227 -0.03669 -0.02881 3.05677 0.01516 3.10318 3.13673 -0.05845 -0.01122 3.13339 -3.09817 0.04644 1.05388 -3.06421 -0.97570 -2.14491 0.02018 2.10869 3.10721 -0.03823 0.01720 -3.12824 0.01749 -3.12016 -3.12711 0.01843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000010 0.004731 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467132e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 19 20 21 22 22 22 23 23 24 24 24 25 26 26 27 28 28 6 7 17 52 25 56 28 57 13 21 40 7 8 10 9 29 11 30 31 13 14 32 33 34 12 35 36 16 19 37 15 17 22 18 20 24 38 39 20 21 23 41 42 43 44 25 45 46 47 26 28 48 49 50 27 27 51 53 54 55 1.5233 1.5026 1.4151 0.9892 1.416 0.9912 1.4829 0.9905 1.4117 1.4041 1.0183 1.5222 1.5273 1.5197 1.5037 1.1045 1.5518 1.1065 1.1071 1.4192 1.4188 1.1017 1.1056 1.1054 1.5554 1.1077 1.1105 1.5548 1.5482 1.112 1.4291 1.4365 1.516 1.4622 1.416 1.5465 1.1084 1.1088 1.4063 1.4363 1.4264 1.1061 1.1057 1.1057 1.0961 1.4142 1.1052 1.0979 1.1063 1.4148 1.5149 1.1077 1.1048 1.1091 1.4055 1.4206 1.0965 1.094 1.1089 1.1049 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 17 25 28 13 13 21 1 1 7 7 8 1 1 6 6 9 6 6 6 11 11 30 7 7 13 6 6 6 32 32 33 8 8 8 12 12 35 11 11 11 16 16 19 5 5 9 9 9 17 13 13 18 12 12 12 24 24 38 2 2 14 15 15 21 12 12 12 41 41 42 15 15 17 5 5 18 14 14 14 45 45 46 18 18 26 16 16 16 48 48 49 3 3 21 23 23 27 25 25 26 4 4 4 23 23 54 2 3 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 52 56 57 21 40 40 8 10 8 10 10 9 29 9 29 29 11 30 31 30 31 31 13 14 14 32 33 34 33 34 34 12 35 36 35 36 36 16 19 37 19 37 37 9 15 15 17 22 22 18 20 20 24 38 39 38 39 39 14 20 20 21 23 23 41 42 43 42 43 43 17 44 44 18 25 25 45 46 47 46 47 47 26 28 28 48 49 50 49 50 50 21 27 27 27 51 51 26 53 53 23 54 55 54 55 55 110.0414 111.3143 108.5084 108.648 123.9383 125.5545 113.3214 113.3119 118.7503 119.891 117.6257 121.769 111.538 123.5159 115.169 113.8672 113.1665 108.5173 108.4332 110.5841 109.4193 106.4797 115.5056 126.5413 117.8549 110.6095 111.3687 110.1424 108.1186 108.507 107.9984 115.2216 109.0347 109.9635 108.5148 108.3196 105.3175 113.6294 111.6196 106.2419 110.5199 106.7306 107.7143 127.7699 108.6763 123.5416 118.1987 123.8826 117.8854 107.2161 118.5089 134.2698 114.8347 107.7172 109.9266 108.553 109.5608 105.8397 114.8765 121.3296 123.7815 106.2488 134.2947 119.4135 111.3085 110.8149 111.3296 107.852 107.8475 107.5203 118.103 120.0382 121.7627 109.1814 128.8847 121.9257 110.3352 111.8601 110.1477 108.9812 105.7697 109.558 117.7405 122.2742 119.9073 110.6672 110.9758 111.4631 107.8501 108.8996 106.834 122.6658 119.0536 118.2107 122.3267 119.0473 118.6258 120.284 118.5971 121.1185 114.2658 109.9508 103.1702 109.7927 111.1909 108.163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 56 56 57 57 57 21 21 40 40 13 13 40 40 8 8 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 8 8 8 1 1 6 6 29 29 6 6 6 30 30 30 31 31 31 7 7 14 14 7 7 13 13 8 8 8 35 35 35 36 36 36 11 11 11 19 19 19 37 37 37 11 11 11 16 16 16 37 37 37 5 5 9 9 9 9 22 22 9 9 9 17 17 17 13 13 20 20 13 13 18 18 12 12 12 38 38 38 39 39 39 2 2 14 14 15 15 23 23 15 15 21 21 5 5 18 18 18 18 28 28 18 18 18 26 26 26 3 3 21 21 23 23 51 2 2 3 3 4 4 4 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 17 17 25 25 28 28 28 13 13 13 13 21 21 21 21 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 17 17 17 17 22 22 22 22 22 22 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 27 27 27 27 27 27 27 14 20 21 27 23 54 55 9 15 9 15 18 25 18 25 9 29 9 29 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 12 35 36 12 35 36 12 35 36 5 15 5 15 17 22 17 22 16 19 37 16 19 37 16 19 37 24 38 39 24 38 39 24 38 39 41 42 43 41 42 43 41 42 43 18 20 18 20 2 20 2 20 45 46 47 45 46 47 21 23 21 23 17 44 17 44 48 49 50 48 49 50 48 49 50 15 44 15 44 5 25 5 25 26 28 26 28 3 27 3 27 27 51 27 51 4 54 55 4 54 55 26 53 26 53 25 53 25 179.1348 0.3732 -35.3972 147.7 47.7818 -76.1902 168.626 179.8997 -1.3487 14.7022 -166.5462 0.374 179.3316 165.2721 -15.7703 148.0467 0.1135 -9.6826 -157.6157 -169.81 -46.6746 68.6012 -103.4416 19.6937 134.9695 54.7905 177.9258 -66.7984 38.9896 159.249 -80.9543 -27.6322 92.6272 -147.576 174.3932 -65.3475 54.4493 -153.7014 30.0039 -80.2659 103.4395 68.0366 -108.258 166.209 -71.5269 43.4742 44.2232 166.4872 -78.5117 -72.758 49.5061 164.5072 1.116 -177.465 177.7493 -0.8317 176.4309 -1.422 0.2135 -177.6394 -68.0234 57.7766 174.929 169.4341 -64.766 52.3864 55.5844 -178.6156 -61.4632 -59.3323 179.6092 64.7367 174.2865 53.228 -61.6444 57.4303 -63.6282 -178.5006 52.5415 172.5623 -67.8213 -179.9633 -59.9425 59.6739 -63.7173 56.3035 175.92 1.7723 -177.5137 -179.4117 1.3023 -178.8338 -0.1065 -0.8504 177.8768 -127.6679 -6.1722 115.9279 54.473 175.9687 -61.9312 -1.5121 175.9912 177.6116 -4.8851 -1.1169 175.3806 179.8356 -3.6668 -50.8097 -170.511 70.5423 69.7901 -49.9112 -168.8579 -175.0722 65.2265 -53.7202 179.2187 2.7849 0.5705 -175.8633 0.7134 -178.3306 -177.2353 3.7207 -178.8918 -2.1087 -1.6437 175.1394 0.8849 177.8124 179.7248 -3.3476 -0.6452 179.5317 -177.5075 2.6694 60.3435 -175.5998 -55.9406 -122.9412 1.1155 120.7748 178.0303 -2.1918 0.989 -179.2331 0.999 -178.7732 -179.1772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 2.1387 -2.3382 0.1219 3.1711 -152.6742 -183.0796 -163.8990 -5.8426 0.2965 1.0035 13.8767 -16.5287 2.6519 -5.8426 0.2965 1.0035 -92.8471 -27.1638 28.5489 -77.8806 -40.3723 12.1371 -28.0067 4.9655 2.0706 -4.5130 -9382.6062 -5631.1676 -979.3296 40.6477 -343.7113 87.6484 -330.6666 -229.3570 -310.6073 -2299.8798 -1676.7953 -1077.8172 -60.5447 -111.1526 34.9018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25039999999973 AuxInfo=1/0/N:24,19,22,10,16,26,27,11,8,20,28,12,14,23,15,25,17,9,18,13,21,7,6,5,4,3,2,1/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOOONCCCC3CCCC3C3C3CC3C3CC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s7;s6;s8;s11;s5s9;s9;s13;s12;s2s14;s15;s12;s15s17;s5s18;s14;s18;s16;s3s21;s23;s25s26;s4s23;s7;s8;s8;s10;s10;s10;s11;s11;s12;s16;s16;s5;s19;s19;s19;s20;s22;s22;s22;s24;s24;s24;s26;s2;s27;s28;s28;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2181565 0.1273545 0.0857767 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= 330 330 330 330 330 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 21533 LenP2D= 65027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.06D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 329 329 329 329 329 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1247.27589878187 -1247.40871820599 -0.132819424120 -1247.74814594386 -0.339427737866 -1247.75182374408 -0.003677800225 -1247.83161602088 -0.079792276796 -1247.83483251060 -0.003216489723 -1247.83499593000 -0.000163419397 -1247.83504235733 -0.000046427331 -1247.83504557723 -0.000003219902 -1247.83473506002 0.000310517205 -1247.83475336120 -0.000018301178 -1247.83475022538 0.000003135824 -1247.83475378324 -0.000003557858 -1247.83475388273 -0.000000099494 -1247.83475388341 -0.000000000682 -1247.83475388335 0.000000000058 -1247.83475388359 -0.000000000232 -1247.83475388353 0.000000000056 -1247.83475388 18 1.242795402581e+03 -8.356451908018e+03 3.141946149742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 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. 8.41439201e-01 -9.19899491e-01 4.79605239e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012302747 0.032850356 0.003508579 -0.015930870 0.020044218 0.000151393 0.024608088 -0.010418231 -0.001982582 -0.007897114 0.023415744 -0.013186445 -0.016695832 -0.002178174 0.010306088 0.007028212 -0.011485494 -0.004324081 -0.004788131 -0.006970701 -0.005174497 0.007348934 0.005754549 -0.002502938 0.000189736 -0.013473871 -0.000571670 -0.009425175 0.003106045 0.006900243 -0.000123289 -0.006960293 0.004340064 0.000896219 -0.006962010 0.000109885 0.000476833 -0.001655346 -0.005710888 -0.012403684 0.000197910 0.002541180 0.008349710 -0.011176547 -0.000995104 0.004289406 -0.001452534 -0.000986654 0.012134848 -0.001224824 0.000836082 0.016078432 0.004986750 -0.001056867 0.001970279 -0.001122172 0.003237356 -0.006733160 0.000992460 0.002664760 -0.002586094 0.003936726 -0.004535663 0.008617488 0.017655038 0.007492045 -0.013479088 -0.001574622 0.002932469 -0.001378853 0.002996792 -0.007071251 -0.005762298 0.005214438 0.000698163 -0.006241273 -0.007210677 0.000338351 -0.003122540 -0.003235356 0.000896331 -0.005219434 -0.004288592 0.011168584 0.004291351 -0.005980829 0.000223855 -0.005706605 0.000234511 0.002329134 -0.001748668 -0.000680859 0.001239110 -0.001048519 -0.000481532 -0.002008293 -0.001484534 -0.006198244 0.001194584 0.005239314 -0.000016561 0.001871117 -0.000533354 -0.001044388 -0.000418413 0.005158031 0.000445325 0.000902446 0.001434674 0.004797509 -0.001445993 -0.000142961 -0.000814381 0.001032881 0.000527596 -0.001140761 -0.000710936 0.001889924 0.000409637 -0.002106579 -0.000306031 -0.001436257 0.007280523 0.003705602 -0.003864435 -0.003407384 0.001374191 0.006480904 -0.001501504 -0.001213790 0.000680287 -0.001213248 -0.002361807 -0.001189151 -0.001742719 -0.002001705 -0.001145722 -0.002945775 0.000998803 0.002421754 -0.004538583 0.000119441 -0.008220909 0.001718057 -0.000553968 0.000757276 -0.005137232 -0.006258289 0.003172401 0.001264655 -0.003654772 -0.000600411 0.000198274 0.001024263 0.000020463 0.000266708 0.001770692 -0.002695263 -0.000611107 0.003184339 -0.005922540 0.005918103 -0.000551507 -0.004546029 0.000532120 0.002311262 -0.000275668 -0.001087176 0.002032929 -0.002927709 -0.007119558 0.032850356 0.006583313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1247.85427625105 -1247.85428629428 -0.000010043228 -1247.85428563576 0.000000658516 -1247.85428647675 -0.000000840992 -1247.85428647983 -0.000000003083 -1247.85428648804 -0.000000008206 -1247.85428648818 -0.000000000142 -1247.85428648814 0.000000000040 -1247.85428649 8 1.241672443521e+03 -8.261809273276e+03 3.095335604970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 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 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-0.191610 -0.169649 -0.059505 -0.032001 -0.013885 -0.009408 0.005090 0.028435 0.037484 0.043276 0.053948 0.054587 0.069728 0.081966 0.084018 0.090906 0.096686 0.100670 0.102585 0.105352 0.111089 0.114939 0.115896 0.123551 0.130558 0.132875 0.136946 0.138853 0.144705 0.146174 0.146656 0.149873 0.153509 0.156452 0.160459 0.162777 0.165790 0.168749 0.173594 0.176329 0.180021 0.185148 0.191539 0.195882 0.198414 0.200251 0.203005 0.208829 0.211663 0.214131 0.220120 0.224529 0.228248 0.235870 0.237816 0.244174 0.250385 0.251729 0.257781 0.264188 0.265883 0.269817 0.272241 0.275969 0.280764 0.291404 0.292826 0.296010 0.298411 0.302770 0.304770 0.309695 0.315403 0.324707 0.326457 0.329344 0.338502 0.340622 0.345753 0.353099 0.354001 0.357389 0.360637 0.368687 0.373689 0.376927 0.378049 0.382577 0.388512 0.396229 0.396861 0.403920 0.408776 0.412072 0.413045 0.417674 0.420536 0.427785 0.431292 0.432416 0.436225 0.440547 0.445990 0.447307 0.459453 0.465194 0.471687 0.474910 0.489736 0.494081 0.498503 0.503883 0.514250 0.522625 0.541527 0.543137 0.549103 0.556222 0.562894 0.569516 0.571463 0.588512 0.608175 0.612461 0.623802 0.628364 0.635882 0.642228 0.654725 0.667477 0.675788 0.679413 0.699948 0.703992 0.715278 0.724072 0.739511 0.747572 0.756143 0.762287 0.784145 0.792420 0.815897 0.829752 0.836699 0.848717 0.859106 0.866466 0.880314 0.885770 0.896379 0.908193 0.927051 0.933503 0.944227 0.949198 0.951912 0.963634 0.972394 0.980871 0.989651 0.993748 0.997844 1.005626 1.026058 1.032797 1.037792 1.053368 1.063978 1.070087 1.081794 1.088649 1.094724 1.098183 1.103895 1.113080 1.118929 1.123157 1.131271 1.140130 1.147577 1.154852 1.158986 1.169878 1.174458 1.179318 1.206290 1.211189 1.235950 1.246377 1.262646 1.270520 1.286266 1.300018 1.314306 1.324093 1.334711 1.375036 1.388554 1.401668 1.422627 1.444839 1.461898 1.475179 1.541261 1.631629 1.716117 1.724573 1.756849 22.290145 22.466271 22.471702 22.514727 22.561890 22.575076 22.581917 22.593947 22.604562 22.631238 22.635008 22.643444 22.653665 22.660430 22.668546 22.679221 22.687550 22.694490 22.716548 22.746226 22.770973 22.809254 22.850586 31.542298 41.478500 41.519450 41.534353 41.548088 29.117316 29.117000 29.117150 29.119192 22.044825 15.955872 15.957793 15.955837 15.955576 15.952469 15.958599 15.951958 15.953185 15.952341 15.954762 15.959722 15.954112 15.951848 15.957547 15.956291 15.954970 15.958884 15.956987 15.954674 15.952726 15.955159 15.956921 15.955282 2.558064 2.279935 2.569230 2.538240 1.835828 1.571718 1.629790 1.325334 1.619461 1.488532 1.720891 1.658740 1.434895 1.691764 1.404259 1.613874 1.724771 1.425645 1.546417 1.398630 1.620267 1.613919 1.626728 1.668846 1.544042 1.528907 1.394929 1.526112 1.711485 1.454405 1.054767 1.466095 1.215403 1.290293 1.379303 1.216864 1.356454 1.244569 1.150464 1.327519 1.127808 1.373162 1.204676 1.165878 1.354101 1.228047 1.444640 1.451829 1.221729 1.276447 1.259882 1.561318 1.478817 1.334987 1.243971 1.292429 1.428331 1.370802 1.213782 1.704285 1.769386 1.483610 1.777664 1.394727 1.578652 1.273216 2.008813 1.628066 1.697467 1.376217 2.180114 2.292312 1.704738 1.317315 1.700612 1.521279 1.623651 1.553875 1.548613 1.693265 1.783303 1.919962 1.585750 1.548188 1.893447 1.024720 1.198539 1.186266 1.343080 1.657482 1.600182 1.459278 1.125716 1.653241 1.382691 1.290568 1.172591 1.143140 1.288343 1.450472 1.267606 1.557399 1.263156 1.322629 1.401771 1.272363 1.213333 1.133367 1.192434 1.499915 1.515930 1.154030 1.383322 1.195916 1.586500 1.252272 1.401979 1.448145 1.455032 1.513481 1.317302 1.420955 1.448431 1.595895 1.438648 1.450207 1.520815 1.387740 1.850166 1.762132 1.408074 1.469201 1.437367 1.453173 1.504131 1.598380 1.654376 1.453933 1.540899 1.698708 1.691222 1.476999 1.621980 1.528515 1.799231 1.433810 1.975666 1.705388 1.590458 1.709653 2.061964 1.507164 1.978352 1.911744 1.985896 2.092576 1.892809 1.673997 2.010519 1.776949 1.818621 1.954638 2.017750 1.737708 1.868086 2.338821 1.885414 2.202545 1.847691 2.182091 2.083569 1.839683 1.885111 2.268390 2.402987 2.205750 2.273441 1.869306 2.150415 1.939597 2.013486 1.937409 1.803700 2.224745 2.144375 2.231859 1.990421 2.320442 2.066292 1.790644 2.080566 2.118100 2.468729 1.873687 2.440870 1.900232 2.388502 2.447966 2.761300 2.307390 2.463388 2.062573 2.676659 2.577454 2.277297 2.535809 2.353617 2.598869 2.517435 2.353015 2.503035 2.398876 2.444314 2.456779 2.268657 2.587541 2.486833 2.493520 2.950272 2.759304 2.915773 2.941414 2.587738 2.813778 2.769220 2.835334 2.668505 2.864429 3.056549 2.993156 3.064641 2.884607 2.945382 2.948109 2.836863 2.977053 2.778875 2.665567 2.761072 2.623640 2.760721 2.707908 2.794862 2.824391 2.752989 2.643897 2.777829 2.768677 2.817481 2.844945 2.648629 2.690662 2.689373 2.784728 2.779196 2.839600 2.765738 2.893873 2.854418 2.785212 2.860543 2.837722 2.864056 2.811427 3.044902 2.863765 2.932160 2.887195 3.004022 2.873146 2.789381 2.817263 2.921023 2.930756 3.019365 2.975788 2.963854 4.080175 4.764644 5.129592 5.230130 5.039446 57.411048 57.415857 57.414630 57.417318 57.409842 57.407086 57.406834 57.404769 57.410735 57.396752 57.394441 57.402044 57.385830 57.392404 57.392324 57.390927 57.386575 57.388910 57.402195 57.402465 57.397694 57.387931 57.387002 80.069513 105.851878 105.844495 105.845083 105.842559 1.241672443521D+03 PT22610.100S 2017-10-19T04:24:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13261 0.85899 0.96622 0.97336 1.22370 1.00164 1.13026 0.40151 0.28517 0.31125 1.13226 0.85948 0.94494 0.89101 1.02409 1.13333 1.31585 0.22916 0.37329 0.52987 1.13226 0.85947 0.94643 0.89256 1.00166 1.17649 1.29296 0.21766 0.40258 0.50603 1.13228 0.85957 0.94126 0.89270 1.31116 1.15915 0.99460 0.53065 0.42089 0.21335 1.15921 0.83094 0.82361 0.79948 0.99063 0.94566 1.15414 0.14507 0.13251 0.46373 1.17441 0.81381 0.76008 0.44763 0.90614 0.74398 0.88702 -0.00476 0.00074 -0.12013 1.17430 0.81388 0.74793 0.62001 0.89526 0.79962 0.91076 0.12039 0.13025 0.13876 1.17424 0.81413 0.72159 0.66554 0.88107 0.86980 0.93460 0.13355 0.06152 0.24926 1.17422 0.81377 0.74388 0.39344 0.90078 0.92265 0.82733 -0.16217 -0.19949 0.21673 1.17416 0.81423 0.72502 0.71654 0.92858 0.93805 0.88160 0.21368 0.23451 0.15704 1.17430 0.81409 0.72415 0.64755 0.88036 0.86529 0.90995 0.14019 0.07692 0.20198 1.17434 0.81413 0.72377 0.55723 0.85685 0.89248 0.86031 -0.00635 0.12723 0.01152 1.17429 0.81367 0.74942 0.43961 0.91166 0.84599 0.84134 0.14967 0.01283 0.21313 1.17431 0.81378 0.74811 0.45961 0.90091 0.92371 0.78510 -0.06787 -0.06091 0.21883 1.17424 0.81372 0.74723 0.41895 0.90785 0.92098 0.81748 -0.13467 -0.12677 0.22696 1.17428 0.81424 0.72415 0.61464 0.88718 0.91075 0.86440 0.12451 0.17565 0.08191 1.17437 0.81379 0.76685 0.33336 0.91038 0.81941 0.82764 -0.05487 0.03185 0.21023 1.17427 0.81371 0.74667 0.44794 0.91896 0.90761 0.81159 -0.09844 -0.12274 0.22960 1.17422 0.81429 0.72561 0.70065 0.88283 0.92598 0.91538 0.15792 0.23237 0.22417 1.17422 0.81392 0.73649 0.61547 0.95786 0.90660 0.80920 0.23267 0.12183 0.26495 1.17426 0.81385 0.74980 0.35511 0.85553 0.90267 0.85477 0.10940 -0.01504 0.23436 1.17411 0.81429 0.71849 0.73400 0.95206 0.88332 0.92813 0.23061 0.17523 0.24008 1.17427 0.81385 0.74748 0.40458 0.90015 0.92387 0.80812 -0.19192 -0.13477 0.23197 1.17421 0.81431 0.72420 0.68903 0.89417 0.91308 0.91636 0.16880 0.21175 0.22530 1.17433 0.81389 0.76772 0.30735 0.83067 0.90339 0.84061 -0.04062 0.04922 0.19655 1.17435 0.81400 0.74897 0.54956 0.93286 0.92308 0.77356 0.21093 0.07927 0.25983 1.17430 0.81406 0.74704 0.55372 0.90554 0.94269 0.79991 0.04747 0.14844 0.25368 1.17434 0.81411 0.74057 0.66550 0.92172 0.85246 0.84034 0.15234 0.18926 0.14475 0.51517 0.23817 0.51121 0.26801 0.51254 0.25309 0.50662 0.23600 0.51314 0.25581 0.51105 0.26082 0.51471 0.25228 0.52799 0.29775 0.51353 0.29273 0.51389 0.28009 0.51526 0.28632 0.49620 0.23370 0.51549 0.26671 0.51466 0.26337 0.51647 0.25257 0.50515 0.18275 0.50815 0.23376 0.50317 0.22355 0.50997 0.25649 0.51543 0.27555 0.51304 0.25393 0.51753 0.26212 0.51843 0.24576 0.48283 0.15660 0.51304 0.23547 0.51783 0.26470 0.51366 0.27152 0.48474 0.15512 0.48965 0.16247 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.284701 -0.433287 -0.428087 -0.455613 -0.444993 0.391060 -0.351166 -0.505299 0.368866 -0.783412 -0.434772 -0.011517 -0.151615 0.104408 0.234031 -0.371725 0.166970 0.170842 -0.753417 -0.633211 -0.034709 -0.850317 0.322388 -0.731225 0.156884 -0.466405 -0.386847 -0.495382 0.246661 0.220772 0.234367 0.257383 0.231051 0.228128 0.233002 0.174264 0.193739 0.206023 0.198423 0.270100 0.217805 0.221964 0.230960 0.312101 0.258099 0.273286 0.233547 0.209012 0.233035 0.220349 0.235809 0.360572 0.251496 0.217471 0.214814 0.360140 0.347879 0.00000 -9.96986 -9.96767 -9.96119 -9.95511 -9.94825 -9.94694 -9.94144 -9.91843 -9.91520 -9.91460 -9.91437 -9.91304 -9.91071 -9.91037 -9.90763 -9.90567 -9.90540 -9.90528 -9.90473 -9.89851 -9.89451 -9.89045 -9.86944 -0.97171 -0.96354 -0.95808 -0.92307 -0.90313 -0.77687 -0.77244 -0.75434 -0.72032 -0.71181 -0.69732 -0.67949 -0.67439 -0.67124 -0.65064 -0.63431 -0.61059 -0.60193 -0.59263 -0.57652 -0.56674 -0.56394 -0.54042 -0.52539 -0.51975 -0.50623 -0.49366 -0.47661 -0.46263 -0.45207 -0.44717 -0.44517 -0.43047 -0.42632 -0.41695 -0.41375 -0.40689 -0.39926 -0.39232 -0.38732 -0.38563 -0.38026 -0.37593 -0.37299 -0.37078 -0.36523 -0.36073 -0.35522 -0.35246 -0.34960 -0.34261 -0.33856 -0.33399 -0.32747 -0.32525 -0.32334 -0.31889 -0.31479 -0.31327 -0.30261 -0.30133 -0.29229 -0.28940 -0.28611 -0.28458 -0.28026 -0.27776 -0.27017 -0.25820 -0.23675 -0.22118 -0.21547 -0.20302 -0.19161 -0.16965 -0.05951 -0.03200 -0.01388 -0.00941 0.00509 0.02843 0.03748 0.04328 0.05395 0.05459 0.06973 0.08197 0.08402 0.09091 0.09669 0.10067 0.10258 0.10535 0.11109 0.11494 0.11590 0.12355 0.13056 0.13288 0.13695 0.13885 0.14470 0.14617 0.14666 0.14987 0.15351 0.15645 0.16046 0.16278 0.16579 0.16875 0.17359 0.17633 0.18002 0.18515 0.19154 0.19588 0.19841 0.20025 0.20301 0.20883 0.21166 0.21413 0.22012 0.22453 0.22825 0.23587 0.23782 0.24417 0.25038 0.25173 0.25778 0.26419 0.26588 0.26982 0.27224 0.27597 0.28076 0.29140 0.29283 0.29601 0.29841 0.30277 0.30477 0.30969 0.31540 0.32471 0.32646 0.32934 0.33850 0.34062 0.34575 0.35310 0.35400 0.35739 0.36064 0.36869 0.37369 0.37693 0.37805 0.38258 0.38851 0.39623 0.39686 0.40392 0.40878 0.41207 0.41304 0.41767 0.42054 0.42778 0.43129 0.43242 0.43622 0.44055 0.44599 0.44731 0.45945 0.46519 0.47169 0.47491 0.48974 0.49408 0.49850 0.50388 0.51425 0.52263 0.54153 0.54314 0.54910 0.55622 0.56289 0.56952 0.57146 0.58851 0.60817 0.61246 0.62380 0.62836 0.63588 0.64223 0.65473 0.66748 0.67579 0.67941 0.69995 0.70399 0.71528 0.72407 0.73951 0.74757 0.75614 0.76229 0.78415 0.79242 0.81590 0.82975 0.83670 0.84872 0.85911 0.86647 0.88031 0.88577 0.89638 0.90819 0.92705 0.93350 0.94423 0.94920 0.95191 0.96363 0.97239 0.98087 0.98965 0.99375 0.99784 1.00563 1.02606 1.03280 1.03779 1.05337 1.06398 1.07009 1.08179 1.08865 1.09472 1.09818 1.10390 1.11308 1.11893 1.12316 1.13127 1.14013 1.14758 1.15485 1.15899 1.16988 1.17446 1.17932 1.20629 1.21119 1.23595 1.24638 1.26265 1.27052 1.28627 1.30002 1.31431 1.32409 1.33471 1.37504 1.38855 1.40167 1.42263 1.44484 1.46190 1.47518 1.54126 1.63163 1.71612 1.72457 1.75685 22.29015 22.46627 22.47170 22.51473 22.56189 22.57508 22.58192 22.59395 22.60456 22.63124 22.63501 22.64344 22.65366 22.66043 22.66855 22.67922 22.68755 22.69449 22.71655 22.74623 22.77097 22.80925 22.85059 31.54230 41.47850 41.51945 41.53435 41.54809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13271 0.85892 0.97198 0.98433 1.18198 0.97006 1.16227 0.39068 0.30007 0.35002 1.13231 0.85944 0.94727 0.90163 1.01648 1.12063 1.31621 0.22152 0.38309 0.53764 1.13231 0.85945 0.94664 0.90551 1.00832 1.18331 1.25911 0.25674 0.41763 0.47910 1.13237 0.85949 0.94664 0.90893 1.32315 1.13425 0.97277 0.54897 0.42346 0.20984 1.15908 0.83112 0.81646 0.76071 0.99056 0.96403 1.17312 0.17063 0.14953 0.47555 1.17449 0.81379 0.75683 0.48866 0.89585 0.71767 0.89130 -0.00893 0.00670 -0.12372 1.17437 0.81388 0.74590 0.64077 0.87630 0.78872 0.91403 0.10897 0.14704 0.14122 1.17426 0.81413 0.72171 0.66224 0.88012 0.86707 0.92830 0.13808 0.07343 0.25391 1.17426 0.81383 0.74068 0.42582 0.88768 0.91061 0.82953 -0.14260 -0.16528 0.22335 1.17419 0.81425 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0.86732 0.92454 0.23613 0.16939 0.22455 1.17433 0.81387 0.74764 0.42963 0.89311 0.91300 0.79681 -0.17152 -0.14405 0.22470 1.17426 0.81433 0.72366 0.69942 0.87716 0.90524 0.91761 0.15536 0.20504 0.23583 1.17437 0.81395 0.76220 0.34026 0.80825 0.89819 0.84530 -0.03750 0.05432 0.20489 1.17438 0.81403 0.74796 0.56269 0.92233 0.91335 0.77721 0.20076 0.07933 0.26887 1.17433 0.81408 0.74730 0.56732 0.89771 0.93752 0.79407 0.04484 0.14019 0.25088 1.17438 0.81411 0.73784 0.68766 0.90169 0.85484 0.83894 0.15373 0.18725 0.15163 0.51410 0.25094 0.51425 0.26287 0.51162 0.25148 0.50675 0.23871 0.50894 0.26401 0.50836 0.26722 0.51493 0.25879 0.52209 0.29529 0.51635 0.28513 0.51368 0.28066 0.51422 0.28409 0.49328 0.19917 0.51088 0.27326 0.51081 0.27432 0.51214 0.26258 0.50631 0.19797 0.50703 0.25440 0.50826 0.21903 0.50675 0.25877 0.50960 0.26888 0.51023 0.25647 0.51456 0.30237 0.51567 0.25432 0.48467 0.15789 0.51103 0.24240 0.51657 0.26918 0.51438 0.26437 0.48368 0.15471 0.48746 0.16996 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.303010 -0.436219 -0.448117 -0.459873 -0.490785 0.387342 -0.351200 -0.513229 0.302130 -0.774971 -0.422399 -0.015972 -0.053806 0.132161 0.183388 -0.377373 0.176475 0.155900 -0.737701 -0.607707 0.025389 -0.821667 0.322474 -0.707907 0.135774 -0.460903 -0.368252 -0.502071 0.234966 0.222878 0.236899 0.254537 0.227052 0.224416 0.226274 0.182622 0.198522 0.205662 0.201689 0.307545 0.215856 0.214870 0.225274 0.295717 0.238562 0.272705 0.234481 0.221524 0.233304 0.183069 0.230008 0.357437 0.246569 0.214247 0.221248 0.361612 0.342580 0.00000 8.35804636e-01 -1.17214078e+00 -2.47188851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1244 -2.9793 -0.6283 3.7127 -151.5489 -184.2218 -163.1285 -5.4657 -0.0525 2.2003 14.7508 -17.9221 3.1713 -5.4657 -0.0525 2.2003 -80.9018 -53.0533 31.1456 -75.5604 -59.9550 8.2177 -26.8393 -6.2951 0.3012 -4.5649 -10000.3321 -5833.6682 -957.3692 173.3911 -363.0828 238.1746 -465.6093 -293.6517 -435.0670 -2438.7973 -1751.8005 -1097.3558 -81.3987 -129.9994 74.9419 0 -1247.8542865 8.714E-9 2.069E-5 10.9668601,-13.3246191,2.357759,-4.0636082,-0.0390344,1.6358854 C01 [X(C23H29N1O4)] 0.8358046 -1.1721408 -0.2471889 @ 0.000051728 0.000053250 0.000028280 -0.000015794 0.000029704 -0.000006498 0.000001524 0.000001725 -0.000001170 -0.000026726 0.000005329 -0.000041769 -0.000027432 0.000017446 0.000021363 -0.000008672 0.000048389 0.000054330 -0.000098450 -0.000091364 -0.000075288 0.000001616 0.000001019 -0.000011932 0.000030932 0.000044536 0.000004053 0.000016939 -0.000010152 -0.000024617 0.000010268 -0.000010142 0.000004585 -0.000009302 0.000014443 0.000003509 0.000004437 -0.000036621 -0.000012288 0.000026095 0.000006010 0.000004475 0.000001010 -0.000019916 0.000003799 -0.000028319 -0.000013863 0.000003574 -0.000009289 -0.000053488 -0.000016541 0.000014881 0.000020843 0.000004159 -0.000003180 0.000001333 -0.000000485 -0.000022135 0.000020088 -0.000003454 0.000040081 0.000011990 -0.000008798 -0.000015698 -0.000022405 -0.000032992 -0.000040294 -0.000047731 0.000006033 0.000030698 0.000026699 0.000021458 -0.000027041 -0.000013431 0.000001846 -0.000017116 0.000023173 -0.000006667 0.000040582 -0.000003554 0.000000846 0.000037853 -0.000027756 0.000029824 0.000019509 0.000002122 0.000014253 -0.000004833 0.000000841 0.000002822 -0.000006568 0.000006083 0.000000351 -0.000008110 0.000005113 0.000000144 -0.000005736 0.000005426 0.000002421 -0.000006909 0.000008646 -0.000003051 -0.000002055 0.000005330 -0.000001834 -0.000005938 0.000005105 -0.000000799 0.000008678 0.000006072 0.000015917 0.000000843 -0.000003159 0.000008646 0.000004052 -0.000002549 -0.000002159 0.000001245 -0.000001576 -0.000005018 0.000002000 0.000005150 0.000005309 0.000002527 0.000000364 0.000004678 0.000004211 0.000005659 0.000005730 0.000004881 -0.000000228 -0.000009505 -0.000002432 0.000004429 0.000001203 0.000008499 0.000002126 0.000000038 0.000005840 -0.000002329 0.000002604 -0.000005355 -0.000004935 -0.000004575 0.000004455 -0.000001763 -0.000001820 0.000006982 -0.000017641 -0.000000027 0.000004478 -0.000004899 0.000006060 -0.000002728 -0.000004196 -0.000006386 -0.000002804 -0.000000831 0.000004194 -0.000003266 0.000008926 0.000002047 0.000007670 0.000002457 -0.000004631 -0.000001814 -0.000008476 0.000011649 0.000013481 0.000003180 0.000002100 354.25039999999973 AuxInfo=1/0/N:24,19,22,10,16,26,27,11,8,20,28,12,14,23,15,25,17,9,18,13,21,7,6,5,4,3,2,1/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOOONCCCC3CCCC3C3C3CC3C3CC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s7;s6;s8;s11;s5s9;s9;s13;s12;s2s14;s15;s12;s15s17;s5s18;s14;s18;s16;s3s21;s23;s25s26;s4s23;s7;s8;s8;s10;s10;s10;s11;s11;s12;s16;s16;s5;s19;s19;s19;s20;s22;s22;s22;s24;s24;s24;s26;s2;s27;s28;s28;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000192366 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H29NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25039999999973 0 1 AuxInfo=1/0/N:24,19,22,10,16,26,27,11,8,20,28,12,14,23,15,25,17,9,18,13,21,7,6,5,4,3,2,1/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOOONCCCC3CCCC3C3C3CC3C3CC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s7;s6;s8;s11;s5s9;s9;s13;s12;s2s14;s15;s12;s15s17;s5s18;s14;s18;s16;s3s21;s23;s25s26;s4s23;s7;s8;s8;s10;s10;s10;s11;s11;s12;s16;s16;s5;s19;s19;s19;s20;s22;s22;s22;s24;s24;s24;s26;s2;s27;s28;s28;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6500.inp" -scrdir="/scratch/" chk=000192366-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 000192366 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000294 0.000068 0.104995 0.017857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.133652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2676.9469377941 338 788 338 103 103 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 57 57 57 1.00e+00 60 F C23H29NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25039999999973 AuxInfo=1/0/N:24,19,22,10,16,26,27,11,8,20,28,12,14,23,15,25,17,9,18,13,21,7,6,5,4,3,2,1/CRV:6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOOONCCCC3CCCC3C3C3CC3C3CC3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s7;s6;s8;s11;s5s9;s9;s13;s12;s2s14;s15;s12;s15s17;s5s18;s14;s18;s16;s3s21;s23;s25s26;s4s23;s7;s8;s8;s10;s10;s10;s11;s11;s12;s16;s16;s5;s19;s19;s19;s20;s22;s22;s22;s24;s24;s24;s26;s2;s27;s28;s28;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2181565 0.1273545 0.0857767 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= 25651 NPrTT= 129961 LenC2= 21533 LenP2D= 65027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.06D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 329 329 329 329 329 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1247.31940505508 -1247.43715220285 -0.117747147769 -1247.76569740641 -0.328545203558 -1247.78384103637 -0.018143629959 -1247.85005606330 -0.066215026931 -1247.85375836519 -0.003702301894 -1247.85393518165 -0.000176816459 -1247.85397322172 -0.000038040067 -1247.85398029264 -0.000007070926 -1247.85430332332 -0.000323030674 -1247.85432162254 -0.000018299221 -1247.85431927325 0.000002349292 -1247.85432196567 -0.000002692419 -1247.85432203742 -0.000000071754 -1247.85432203829 -0.000000000871 -1247.85432203844 -0.000000000153 -1247.85432203846 -0.000000000014 -1247.85432203845 0.000000000009 -1247.85432204 18 1.241672266403e+03 -8.261808938820e+03 3.095335412585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 939524096 MDV= 939289303 LenX= 939289303 LenY= 939174618 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523184 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= 710000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 8.22D+02 1.78D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 2.17D+02 2.39D+00. 171 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 7.95D-01 6.21D-02. 171 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 4.42D-04 9.34D-04. 103 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 4.51D-08 1.82D-05. 10 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 4.83D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 4.66D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 799 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.582 2.934 350.906 -5.067 -10.578 171.075 582.392 -5.186 688.274 -22.449 -39.632 291.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13720.800S 2017-10-19T05:22:12.000+02:00 -18.79663 -18.78160 -18.77134 -18.75970 -14.04690 -9.96986 -9.96768 -9.96118 -9.95511 -9.94824 -9.94694 -9.94144 -9.91843 -9.91520 -9.91461 -9.91438 -9.91304 -9.91072 -9.91038 -9.90765 -9.90566 -9.90540 -9.90528 -9.90473 -9.89851 -9.89451 -9.89045 -9.86943 -0.97172 -0.96354 -0.95808 -0.92306 -0.90313 -0.77687 -0.77244 -0.75434 -0.72032 -0.71182 -0.69732 -0.67948 -0.67439 -0.67124 -0.65064 -0.63431 -0.61059 -0.60194 -0.59263 -0.57652 -0.56674 -0.56394 -0.54042 -0.52539 -0.51976 -0.50623 -0.49366 -0.47661 -0.46263 -0.45206 -0.44718 -0.44517 -0.43047 -0.42632 -0.41695 -0.41375 -0.40690 -0.39926 -0.39233 -0.38732 -0.38564 -0.38026 -0.37593 -0.37300 -0.37078 -0.36523 -0.36073 -0.35522 -0.35246 -0.34960 -0.34261 -0.33856 -0.33399 -0.32748 -0.32525 -0.32333 -0.31888 -0.31479 -0.31328 -0.30261 -0.30133 -0.29230 -0.28940 -0.28612 -0.28458 -0.28026 -0.27776 -0.27017 -0.25820 -0.23675 -0.22118 -0.21547 -0.20302 -0.19161 -0.16965 -0.05951 -0.03200 -0.01389 -0.00941 0.00509 0.02843 0.03748 0.04328 0.05395 0.05458 0.06973 0.08196 0.08402 0.09091 0.09669 0.10067 0.10258 0.10535 0.11109 0.11493 0.11590 0.12355 0.13056 0.13287 0.13695 0.13884 0.14470 0.14617 0.14665 0.14987 0.15351 0.15645 0.16045 0.16278 0.16579 0.16875 0.17359 0.17634 0.18001 0.18515 0.19155 0.19588 0.19841 0.20026 0.20300 0.20882 0.21166 0.21414 0.22012 0.22452 0.22826 0.23588 0.23782 0.24418 0.25038 0.25175 0.25779 0.26419 0.26591 0.26981 0.27226 0.27598 0.28076 0.29138 0.29283 0.29602 0.29841 0.30274 0.30477 0.30969 0.31539 0.32469 0.32645 0.32932 0.33846 0.34062 0.34576 0.35307 0.35401 0.35737 0.36062 0.36867 0.37368 0.37690 0.37803 0.38256 0.38850 0.39623 0.39684 0.40392 0.40877 0.41205 0.41305 0.41765 0.42053 0.42778 0.43129 0.43241 0.43620 0.44052 0.44599 0.44730 0.45945 0.46519 0.47166 0.47491 0.48972 0.49407 0.49849 0.50386 0.51425 0.52261 0.54151 0.54312 0.54905 0.55621 0.56287 0.56951 0.57145 0.58851 0.60819 0.61245 0.62378 0.62836 0.63586 0.64221 0.65473 0.66746 0.67577 0.67941 0.69996 0.70397 0.71528 0.72406 0.73950 0.74755 0.75614 0.76229 0.78409 0.79244 0.81590 0.82975 0.83667 0.84872 0.85911 0.86646 0.88032 0.88575 0.89639 0.90822 0.92705 0.93350 0.94423 0.94919 0.95190 0.96364 0.97240 0.98085 0.98966 0.99376 0.99785 1.00562 1.02608 1.03280 1.03779 1.05335 1.06398 1.07008 1.08180 1.08866 1.09472 1.09819 1.10389 1.11307 1.11899 1.12316 1.13127 1.14012 1.14757 1.15484 1.15898 1.16989 1.17445 1.17929 1.20629 1.21116 1.23595 1.24635 1.26264 1.27051 1.28628 1.30000 1.31429 1.32408 1.33470 1.37504 1.38855 1.40166 1.42262 1.44483 1.46190 1.47516 1.54124 1.63163 1.71610 1.72457 1.75684 22.29015 22.46627 22.47170 22.51472 22.56189 22.57507 22.58192 22.59394 22.60456 22.63124 22.63500 22.64345 22.65366 22.66043 22.66855 22.67922 22.68755 22.69448 22.71655 22.74623 22.77097 22.80925 22.85058 31.54229 41.47850 41.51944 41.53435 41.54809 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.302960 -0.436209 -0.448134 -0.459864 -0.490941 0.387376 -0.351354 -0.513320 0.301746 -0.774925 -0.422587 -0.015818 -0.053718 0.132607 0.183524 -0.377220 0.176441 0.155539 -0.737720 -0.607567 0.025433 -0.821684 0.322686 -0.708021 0.135642 -0.460862 -0.368311 -0.502071 0.234991 0.222893 0.236949 0.254572 0.227067 0.224425 0.226329 0.182668 0.198468 0.205632 0.201633 0.307563 0.215852 0.214865 0.225274 0.295720 0.238558 0.272692 0.234466 0.221546 0.233322 0.183088 0.230001 0.357428 0.246593 0.214225 0.221262 0.361623 0.342588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.302960 -0.078781 -0.086511 -0.117276 -0.183378 0.387376 -0.116363 -0.053478 0.301746 -0.068861 -0.013590 0.182649 -0.053718 0.132607 0.183524 0.030045 0.176441 0.155539 -0.081729 -0.311847 0.025433 -0.075968 0.322686 -0.070065 0.135642 -0.230861 -0.121718 -0.066583 0.00000 9.40408815e-01 -1.11475748e+00 -8.67056690e-02 3.38581603e+02 2.93445460e+00 3.50906123e+02 -5.06664126e+00 -1.05778033e+01 1.71074910e+02 -6.9756 -4.0377 0.0005 0.0006 0.0007 6.7742 20.7542 31.1983 42.4625 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3731 31.0849 42.3026 46.1938 49.6526 73.2641 80.8558 83.6814 92.2422 94.4761 116.1619 123.5260 141.4975 150.9293 161.5772 179.1130 194.4103 202.0814 214.2568 220.7830 226.4987 239.9885 247.3128 264.9734 273.0850 285.3930 301.4479 315.4164 327.4049 344.6676 348.5717 357.7279 360.9995 370.4024 379.6777 390.6164 407.6543 419.5013 422.1936 440.2068 449.6846 462.1615 494.6507 509.2970 529.7657 566.1215 569.7340 574.5467 607.0949 640.9954 661.6585 668.7667 705.8984 713.6932 730.5524 738.0804 760.8140 768.4451 771.6353 789.6266 801.3791 805.3214 809.7503 870.9106 877.1941 906.3108 910.9984 912.1639 929.6921 954.0331 955.4570 956.9806 964.8079 993.8802 1008.7763 1021.8231 1029.8524 1037.5459 1044.2372 1054.9825 1058.6914 1068.0685 1076.1583 1108.9537 1113.9327 1123.9090 1151.7437 1159.8350 1169.8265 1174.5564 1195.5521 1198.4482 1231.3453 1243.0379 1252.6328 1253.7228 1256.9395 1262.8278 1288.1917 1293.5606 1293.9485 1296.4177 1321.2204 1332.7503 1334.4171 1341.2326 1348.0380 1359.6802 1368.2579 1380.5604 1384.5491 1386.1936 1386.8346 1398.7883 1401.5675 1411.4922 1434.0113 1447.9575 1454.6334 1458.9934 1465.1453 1469.3207 1470.7899 1470.9530 1475.2963 1476.3216 1479.1566 1480.2074 1486.1209 1491.5227 1508.7266 1512.1972 1593.5361 1598.2689 1618.7242 1625.3251 2946.1409 2952.7237 2964.8150 2972.2732 2973.5723 2976.4455 2986.9773 2987.9082 2989.6385 3012.1535 3013.6794 3017.8657 3046.2268 3046.7054 3051.9839 3055.2692 3069.4400 3071.1236 3071.9401 3072.5866 3106.8082 3128.4431 3133.5399 3138.9240 3170.1859 3541.5005 3563.9573 3580.9348 3581.9238 4.9904 3.6108 3.4175 4.9149 4.4003 3.8873 2.6630 2.7115 4.9309 1.2452 5.0788 3.5295 2.7343 2.5104 2.5569 1.3712 5.3422 1.8965 3.5052 1.3953 2.4754 1.3936 3.8011 1.6644 2.7837 2.0024 2.0847 2.9923 2.1712 2.2408 2.1299 1.9090 3.4499 1.6853 3.2483 4.4131 3.1269 1.8299 2.8005 2.5459 3.6613 3.8221 5.5138 4.3868 2.8265 4.2822 4.4701 4.4311 5.0286 4.5877 5.3746 6.4360 5.0558 4.5547 2.6624 3.5442 2.6051 2.3738 2.2920 4.1939 5.8626 1.4031 1.4801 1.5630 4.4871 2.7526 1.9733 2.1947 1.9246 1.7540 2.3342 1.4550 1.8723 1.8379 2.2538 2.5623 1.7683 1.9871 1.5434 1.5599 1.8819 1.8098 1.8760 1.9314 1.7021 1.7612 1.3673 1.9768 1.4693 2.0326 2.2018 1.6019 1.8153 1.4839 1.7082 1.6207 1.2825 3.6007 1.2510 1.3744 1.7796 1.3266 1.9773 2.3291 1.5100 3.4994 1.5820 1.3776 1.3973 2.8947 1.2393 1.3937 2.4118 1.2646 1.2301 3.0963 6.4274 4.2721 1.0786 1.2076 1.0744 1.0770 1.0877 1.0956 1.0535 1.1288 1.0585 1.0788 1.0570 1.0597 3.4584 3.9685 7.7956 7.4049 7.3291 8.5244 1.0724 1.0444 1.0649 1.0640 1.0460 1.0518 1.0379 1.0403 1.0586 1.0945 1.0861 1.0988 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