Gaussian 09 GINC-KIMIK2029 CBGUSER 000252289 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:17,19,15,12,13,16,9,10,20,18,11,4,5,6,14,21,7,8,1,3,2/CRV:16.3,20.1/rA:49OOO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s9;s8;s4;s5;s1s7;s11s12;s13s14;s7;s2s8;s8;s11;s2s3s20;s4;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19533.inp" -scrdir="/scratch/" chk=000252289.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 000252289 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 14 49 18 21 21 5 6 12 22 7 13 23 8 9 24 10 14 17 11 18 19 10 25 26 27 28 15 20 29 15 30 31 16 32 33 16 34 35 36 37 38 39 40 41 42 43 44 45 46 21 47 48 1.4365 0.974 1.4497 1.3793 1.2091 1.5345 1.5577 1.5385 1.1175 1.5631 1.5388 1.1212 1.5609 1.5449 1.119 1.5374 1.563 1.5341 1.5585 1.5453 1.533 1.5392 1.1099 1.1065 1.1062 1.105 1.5378 1.5331 1.1206 1.5325 1.1069 1.1067 1.5449 1.1004 1.1029 1.5477 1.1081 1.1065 1.1076 1.1066 1.1007 1.0939 1.0966 1.0986 1.1064 1.1043 1.0979 1.0971 1.0958 1.5025 1.1139 1.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 14 18 5 5 5 6 6 12 4 4 4 7 7 13 4 4 4 8 8 9 5 5 5 10 10 14 6 6 6 11 11 18 6 6 6 10 10 25 7 7 7 9 9 27 8 8 8 15 15 20 4 4 4 15 15 30 5 5 5 16 16 32 1 1 1 7 7 16 11 11 11 12 12 35 13 13 13 14 14 37 7 7 7 39 39 40 2 2 2 8 8 42 8 8 8 44 44 45 11 11 11 21 21 47 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 19 19 19 20 20 20 20 20 20 21 21 21 49 21 6 12 22 12 22 22 7 13 23 13 23 23 8 9 24 9 24 24 10 14 17 14 17 17 11 18 19 18 19 19 10 25 26 25 26 26 9 27 28 27 28 28 15 20 29 20 29 29 15 30 31 30 31 31 16 32 33 32 33 33 7 16 34 16 34 34 12 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 8 42 43 42 43 43 44 45 46 45 46 46 21 47 48 47 48 48 3 20 20 110.8606 122.2892 107.5527 111.4841 109.3561 110.6091 109.0488 108.7521 110.6902 119.4136 107.3965 103.8643 108.0857 106.8985 110.1699 112.0553 107.3454 111.9708 107.6817 107.3707 107.2996 100.319 113.618 115.446 110.569 109.3182 108.094 108.9904 111.9492 106.1654 112.177 109.2602 113.6631 109.4887 109.6346 109.2548 108.6893 105.8097 110.2402 110.4211 110.8043 109.9495 109.5874 105.7455 111.7701 110.5663 107.721 110.876 107.8073 107.9305 111.2797 109.6718 110.3181 109.6791 110.0951 105.6423 104.1038 112.021 111.429 111.7363 111.0549 106.602 114.0477 105.408 106.8945 105.5764 112.2609 112.5609 110.7146 110.006 110.3474 109.9084 109.9283 105.824 106.9646 111.6513 111.7156 109.3655 110.9652 106.2125 111.7704 111.6694 111.1294 107.6462 106.9423 107.4387 114.134 101.3501 105.3703 112.7776 112.6576 109.7506 111.484 111.5846 111.7074 106.9524 107.2276 107.6271 114.6158 110.6545 110.2849 107.5763 108.7161 104.4647 114.3973 120.5408 125.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 49 49 49 21 21 21 18 18 6 6 6 12 12 12 22 22 22 5 5 5 12 12 12 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 13 13 13 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 5 5 5 14 14 14 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 14 14 14 6 6 6 18 18 18 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 18 18 18 6 6 6 25 25 25 26 26 26 8 8 8 20 20 20 29 29 29 8 8 8 15 15 15 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 1 1 1 7 7 7 34 34 34 11 11 47 47 48 48 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 14 20 20 20 20 20 20 14 14 14 18 18 18 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 7 16 34 8 42 43 3 20 7 13 23 7 13 23 7 13 23 8 9 24 8 9 24 8 9 24 15 30 31 15 30 31 15 30 31 10 14 17 10 14 17 10 14 17 16 32 33 16 32 33 16 32 33 11 18 19 11 18 19 11 18 19 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 1 16 34 1 16 34 1 16 34 39 40 41 39 40 41 39 40 41 15 20 29 15 20 29 15 20 29 2 42 43 2 42 43 2 42 43 44 45 46 44 45 46 44 45 46 7 27 28 7 27 28 7 27 28 12 35 36 12 35 36 12 35 36 21 47 48 21 47 48 21 47 48 11 35 36 11 35 36 11 35 36 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 2 3 2 3 2 3 -46.688 -162.0277 77.9971 -29.9218 -151.4309 94.1988 -172.5975 10.1137 62.6365 -176.9012 -55.1436 -175.9479 -55.4855 66.2721 -55.6536 64.8087 -173.4337 -179.4673 -54.0962 63.5502 58.5716 -176.0572 -58.4108 -60.9792 64.3919 -177.9617 -176.1933 62.2711 -53.6869 -56.5714 -178.107 65.935 63.1579 -58.3777 -174.3357 -65.8397 173.2214 56.6952 164.8192 43.8802 -72.646 51.518 -69.4209 174.0529 -160.3796 78.7221 -40.6076 -36.5367 -157.435 83.2353 77.6158 -43.2825 -162.6122 -58.5188 -173.4922 65.5241 176.0619 61.0885 -59.8952 58.2543 -56.7192 -177.7028 50.9624 -71.5173 172.8182 175.3379 52.8582 -62.8063 -66.6689 170.8514 55.1869 58.6722 -63.0173 -179.8394 169.5251 47.8356 -68.9865 -65.7349 172.5757 55.7536 -149.8114 -34.5704 88.4184 95.2679 -149.4911 -26.5023 -30.1189 85.1221 -151.8891 -167.0734 -46.4146 73.537 -46.3603 74.2985 -165.7499 81.7986 -157.5426 -37.591 58.4736 -177.4929 -59.7766 175.2907 -60.6758 57.0405 -65.4322 58.6012 176.3175 170.0612 -74.9763 49.9447 53.8468 168.8093 -66.2698 -67.3243 47.6382 172.5591 46.4271 165.9446 -73.5242 168.1539 -72.3286 48.2026 -74.4003 45.1172 165.6484 -53.269 68.6997 -175.4781 69.3396 -168.6917 -52.8695 -175.6481 -53.6794 62.1428 -57.367 -179.0429 64.5638 178.7736 57.0977 -59.2957 60.8317 -60.8442 -177.2375 43.7692 -78.0803 166.8374 168.3145 46.4651 -68.6172 -73.8186 164.3319 49.2496 55.6213 177.3546 -66.5548 177.1527 -61.114 54.9765 -67.0136 54.7197 170.8102 14.3546 133.9644 -107.2562 135.4432 -104.947 13.8324 -105.6704 13.9395 132.7189 134.1505 13.0798 -103.7667 13.1109 -107.9598 135.1937 -109.6865 129.2427 12.3963 -17.3423 165.6722 106.1705 -70.815 -141.2503 41.7642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 15068 LenP2D= 48579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.11D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00185 0.00322 0.00442 0.00493 0.00505 0.00560 0.00579 0.00729 0.00810 0.01108 0.01307 0.01564 0.01819 0.02011 0.02467 0.02633 0.02872 0.03196 0.03494 0.03596 0.03785 0.03854 0.03948 0.04126 0.04264 0.04391 0.04574 0.04623 0.04653 0.04756 0.04795 0.04845 0.04895 0.04931 0.04945 0.05049 0.05229 0.05285 0.05310 0.05374 0.05445 0.05500 0.05522 0.05548 0.05565 0.05598 0.05611 0.05756 0.06012 0.06240 0.06909 0.07073 0.07181 0.07277 0.07497 0.07823 0.08071 0.08094 0.08271 0.08351 0.08506 0.10002 0.10074 0.10853 0.10977 0.11380 0.11666 0.11760 0.12235 0.12689 0.13376 0.14148 0.14275 0.15473 0.15630 0.15872 0.16000 0.16012 0.16017 0.16059 0.16084 0.16602 0.17440 0.18318 0.18846 0.19541 0.20946 0.21590 0.22089 0.23809 0.24861 0.25559 0.26351 0.26767 0.26993 0.27489 0.27751 0.27995 0.28257 0.28352 0.28422 0.28505 0.28717 0.28847 0.29161 0.29528 0.30166 0.31186 0.31497 0.31553 0.31721 0.32015 0.32244 0.32388 0.32726 0.32829 0.32875 0.32939 0.32952 0.32975 0.32985 0.32989 0.33023 0.33057 0.33143 0.33226 0.33479 0.33598 0.33762 0.33833 0.33948 0.34119 0.34138 0.34387 0.34492 0.36309 0.39561 0.47356 0.52143 0.96103 RFO step: Lambda=-1.13061900D-07. 1 2 0.00075843 0.00000099 0.00000115 0.00000059 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 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 A107 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 2.77606 1.87205 2.82609 2.65240 2.35682 2.91251 2.96041 2.92693 2.09850 2.94708 2.93621 2.11001 2.97773 2.94323 2.11123 2.92330 2.95443 2.92812 2.96041 2.91969 2.93258 2.93715 2.09077 2.09241 2.10034 2.09689 2.91787 2.91417 2.10457 2.91631 2.09133 2.10045 2.96071 2.08637 2.09099 2.93628 2.10682 2.09427 2.09558 2.08693 2.08519 2.08730 2.08471 2.08559 2.08231 2.09452 2.08647 2.08698 2.08466 2.88834 2.09525 2.08836 1.90379 2.13048 1.89355 1.94413 1.89910 1.93245 1.90619 1.88791 1.98192 2.08636 1.85132 1.81707 1.85062 1.86135 1.95014 1.96434 1.84074 1.98620 1.84982 1.86004 1.88452 1.72685 1.98267 2.01523 1.93475 1.91278 1.88197 1.89667 1.96550 1.85038 1.95760 1.90732 1.97749 1.92078 1.91536 1.90040 1.89146 1.85405 1.94243 1.90238 1.94188 1.90471 1.90213 1.86855 1.96520 1.94177 1.84908 1.95078 1.86914 1.88143 1.96214 1.91524 1.89731 1.91944 1.90580 1.86099 1.81519 1.95426 1.93293 1.95632 1.93993 1.86679 2.02876 1.89190 1.90959 1.82516 1.88006 1.92618 1.94047 1.90951 1.91565 1.92169 1.91875 1.85589 1.84881 1.95375 1.96233 1.88839 1.94130 1.86909 1.91609 1.95633 1.95494 1.88808 1.86406 1.88077 1.99827 1.79676 1.86412 1.96285 1.93067 1.90360 1.93527 1.94267 1.95912 1.86308 1.87835 1.88123 2.02529 1.92586 1.93950 1.85287 1.86626 1.84327 2.06175 2.06872 2.15111 -1.24259 2.99225 0.89091 -0.55713 -2.69309 1.58629 -2.99101 0.20942 1.02233 -3.10441 -1.00313 -3.12947 -0.97302 1.12826 -1.04977 1.10667 -3.07523 3.12121 -0.90196 1.11923 0.98271 -3.04046 -1.01926 -1.09435 1.16566 -3.09633 -3.04752 1.09365 -0.93545 -0.93877 -3.08078 1.17330 1.14931 -0.99270 -3.02181 -1.07151 3.10731 1.08181 2.91451 0.81014 -1.21536 0.95436 -1.15001 3.10767 -2.80608 1.36119 -0.72076 -0.57152 -2.68744 1.51380 1.38087 -0.73505 -2.81700 -0.99701 -2.99538 1.17209 3.03765 1.03929 -1.07643 0.99936 -0.99900 -3.11472 0.88599 -1.24620 3.00269 3.12728 0.99509 -1.03921 -1.12357 3.02742 0.99312 0.98240 -1.11918 3.10743 2.89530 0.79373 -1.26285 -1.19973 2.98188 0.92530 -2.82740 -0.74253 1.30682 1.45051 -2.74780 -0.69845 -0.74890 1.33596 -2.89786 2.99796 -1.18643 0.93020 -1.15961 0.93918 3.05581 1.08499 -3.09941 -0.98278 1.00120 -3.07644 -1.03639 3.03006 -1.04758 0.99247 -1.17265 1.03289 3.07294 2.96410 -1.27618 0.85710 0.94520 2.98811 -1.16180 -1.16803 0.87487 3.00815 0.95690 3.02816 -1.14461 3.08373 -1.12821 0.98222 -1.15273 0.91852 3.02894 -0.92883 1.17137 -3.07680 1.21467 -2.96831 -0.93330 -3.05892 -0.95871 1.07630 -0.98424 -3.11052 1.14250 3.09825 0.97197 -1.05820 1.04136 -1.08491 -3.11508 0.76327 -1.34453 2.90002 2.97673 0.86893 -1.16971 -1.25695 2.91844 0.87980 0.93818 3.05736 -1.18675 3.07783 -1.08618 0.95289 -1.16901 0.95016 2.98924 0.09722 2.15174 -2.02652 2.21176 -2.01690 0.08802 -1.98334 0.07119 2.17611 2.58411 0.48641 -1.56189 0.40935 -1.68835 2.54653 -1.60809 2.57740 0.52910 -0.31877 2.88488 1.82776 -1.25178 -2.49366 0.70999 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00019 -0.00005 0.00010 -0.00004 0.00002 -0.00003 -0.00002 0.00009 -0.00002 -0.00011 0.00011 -0.00018 -0.00002 -0.00006 0.00026 0.00005 -0.00012 -0.00007 0.00023 -0.00016 0.00008 0.00004 0.00004 0.00007 -0.00004 -0.00006 -0.00007 0.00010 0.00001 0.00002 -0.00001 -0.00011 -0.00002 -0.00014 -0.00010 0.00009 0.00000 0.00006 0.00012 0.00002 -0.00010 -0.00004 0.00000 0.00006 0.00007 0.00013 0.00008 -0.00003 -0.00006 -0.00010 -0.00002 0.00006 0.00020 -0.00031 0.00021 0.00020 -0.00036 0.00011 -0.00001 -0.00001 -0.00004 -0.00006 0.00000 -0.00019 -0.00011 -0.00009 0.00030 -0.00006 0.00016 -0.00001 -0.00022 0.00011 0.00009 0.00007 -0.00002 0.00024 0.00011 -0.00019 -0.00015 0.00002 -0.00004 -0.00001 0.00003 -0.00006 -0.00005 0.00009 0.00001 -0.00013 -0.00001 0.00016 0.00006 -0.00010 0.00004 0.00003 0.00001 -0.00001 0.00457 0.00412 0.00463 0.00184 0.00181 0.00188 -0.00043 -0.00106 0.00013 -0.00015 0.00014 0.00003 -0.00025 0.00004 0.00004 -0.00024 0.00005 0.00015 0.00011 0.00008 0.00017 0.00013 0.00010 0.00027 0.00023 0.00020 0.00000 0.00006 0.00006 0.00001 0.00007 0.00007 -0.00006 0.00000 0.00000 -0.00015 -0.00014 -0.00044 -0.00004 -0.00003 -0.00032 -0.00006 -0.00004 -0.00034 0.00001 -0.00004 -0.00005 -0.00020 -0.00026 -0.00027 -0.00030 -0.00035 -0.00036 -0.00031 -0.00054 -0.00052 -0.00029 -0.00052 -0.00050 -0.00031 -0.00054 -0.00052 -0.00033 -0.00035 -0.00033 -0.00038 -0.00040 -0.00038 -0.00030 -0.00031 -0.00029 0.00004 -0.00002 -0.00001 0.00010 0.00004 0.00005 0.00038 0.00032 0.00033 -0.00029 0.00014 -0.00008 -0.00021 0.00022 0.00000 -0.00033 0.00010 -0.00012 -0.00189 -0.00193 -0.00204 -0.00221 -0.00225 -0.00236 -0.00208 -0.00212 -0.00223 0.00005 -0.00014 0.00000 0.00005 -0.00014 0.00000 0.00020 0.00001 0.00015 -0.00103 -0.00082 -0.00096 -0.00114 -0.00094 -0.00108 -0.00114 -0.00093 -0.00107 -0.00051 -0.00056 -0.00057 -0.00061 -0.00067 -0.00067 -0.00037 -0.00042 -0.00043 0.00017 0.00024 0.00015 0.00023 0.00030 0.00021 0.00010 0.00017 0.00007 0.00013 0.00011 0.00012 0.00038 0.00035 0.00037 0.00020 0.00018 0.00020 0.00081 0.00083 0.00070 0.00054 0.00057 0.00043 0.00068 0.00071 0.00057 -0.00007 -0.00003 -0.00009 -0.00019 -0.00015 -0.00021 -0.00007 -0.00003 -0.00009 0.00042 0.00060 0.00066 0.00056 0.00075 0.00081 0.00042 0.00061 0.00067 -0.00007 0.00001 -0.00034 -0.00037 -0.00029 -0.00063 -0.00055 -0.00047 -0.00081 -0.00029 -0.00095 -0.00034 -0.00101 -0.00032 -0.00098 2.77630 1.87215 2.82617 2.65253 2.35683 2.91247 2.96036 2.92702 2.09850 2.94718 2.93621 2.11004 2.97763 2.94322 2.11126 2.92324 2.95421 2.92832 2.96037 2.91971 2.93270 2.93721 2.09076 2.09239 2.10035 2.09691 2.91786 2.91411 2.10459 2.91630 2.09133 2.10042 2.96093 2.08630 2.09104 2.93623 2.10683 2.09428 2.09558 2.08685 2.08520 2.08727 2.08467 2.08557 2.08234 2.09451 2.08643 2.08699 2.08467 2.88837 2.09523 2.08833 1.90352 2.13066 1.89362 1.94414 1.89916 1.93232 1.90621 1.88789 1.98185 2.08643 1.85145 1.81688 1.85057 1.86145 1.95010 1.96436 1.84071 1.98618 1.84992 1.86002 1.88441 1.72696 1.98250 2.01521 1.93469 1.91304 1.88202 1.89655 1.96544 1.85061 1.95744 1.90740 1.97753 1.92083 1.91542 1.90036 1.89140 1.85398 1.94253 1.90239 1.94190 1.90471 1.90202 1.86852 1.96506 1.94167 1.84917 1.95078 1.86920 1.88154 1.96216 1.91514 1.89727 1.91944 1.90586 1.86105 1.81532 1.95434 1.93290 1.95626 1.93982 1.86676 2.02882 1.89210 1.90928 1.82537 1.88026 1.92582 1.94058 1.90950 1.91564 1.92165 1.91869 1.85588 1.84862 1.95364 1.96224 1.88868 1.94124 1.86925 1.91607 1.95611 1.95505 1.88817 1.86413 1.88075 1.99851 1.79687 1.86392 1.96270 1.93069 1.90356 1.93526 1.94271 1.95905 1.86303 1.87843 1.88124 2.02515 1.92585 1.93966 1.85293 1.86616 1.84331 2.06178 2.06874 2.15109 -1.23802 2.99637 0.89554 -0.55529 -2.69128 1.58817 -2.99144 0.20837 1.02246 -3.10456 -1.00298 -3.12944 -0.97327 1.12830 -1.04973 1.10643 -3.07518 3.12137 -0.90185 1.11932 0.98289 -3.04033 -1.01916 -1.09408 1.16589 -3.09613 -3.04752 1.09371 -0.93540 -0.93876 -3.08071 1.17337 1.14925 -0.99270 -3.02181 -1.07166 3.10717 1.08137 2.91447 0.81011 -1.21569 0.95430 -1.15005 3.10733 -2.80607 1.36114 -0.72081 -0.57173 -2.68770 1.51353 1.38057 -0.73540 -2.81735 -0.99732 -2.99592 1.17157 3.03737 1.03876 -1.07693 0.99906 -0.99955 -3.11524 0.88566 -1.24655 3.00236 3.12690 0.99469 -1.03959 -1.12387 3.02711 0.99283 0.98244 -1.11920 3.10742 2.89540 0.79376 -1.26281 -1.19935 2.98220 0.92563 -2.82769 -0.74239 1.30675 1.45030 -2.74759 -0.69845 -0.74924 1.33606 -2.89799 2.99607 -1.18836 0.92816 -1.16182 0.93693 3.05345 1.08291 -3.10153 -0.98501 1.00125 -3.07658 -1.03639 3.03011 -1.04773 0.99247 -1.17245 1.03290 3.07310 2.96308 -1.27699 0.85614 0.94406 2.98717 -1.16288 -1.16917 0.87395 3.00708 0.95639 3.02759 -1.14518 3.08311 -1.12887 0.98154 -1.15310 0.91810 3.02851 -0.92867 1.17160 -3.07666 1.21490 -2.96802 -0.93309 -3.05882 -0.95855 1.07638 -0.98411 -3.11041 1.14262 3.09862 0.97232 -1.05783 1.04156 -1.08473 -3.11489 0.76408 -1.34370 2.90072 2.97727 0.86950 -1.16927 -1.25627 2.91914 0.88037 0.93811 3.05732 -1.18685 3.07765 -1.08633 0.95269 -1.16908 0.95013 2.98915 0.09763 2.15234 -2.02586 2.21232 -2.01616 0.08884 -1.98291 0.07179 2.17678 2.58403 0.48642 -1.56223 0.40898 -1.68864 2.54590 -1.60864 2.57694 0.52829 -0.31905 2.88393 1.82741 -1.25279 -2.49398 0.70901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.005792 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.824944e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 14 49 18 21 21 5 6 12 22 7 13 23 8 9 24 10 14 17 11 18 19 10 25 26 27 28 15 20 29 15 30 31 16 32 33 16 34 35 36 37 38 39 40 41 42 43 44 45 46 21 47 48 1.469 0.9906 1.4955 1.4036 1.2472 1.5412 1.5666 1.5489 1.1105 1.5595 1.5538 1.1166 1.5757 1.5575 1.1172 1.5469 1.5634 1.5495 1.5666 1.545 1.5519 1.5543 1.1064 1.1073 1.1115 1.1096 1.5441 1.5421 1.1137 1.5432 1.1067 1.1115 1.5667 1.1041 1.1065 1.5538 1.1149 1.1082 1.1089 1.1044 1.1034 1.1046 1.1032 1.1036 1.1019 1.1084 1.1041 1.1044 1.1032 1.5284 1.1088 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 14 18 5 5 5 6 6 12 4 4 4 7 7 13 4 4 4 8 8 9 5 5 5 10 10 14 6 6 6 11 11 18 6 6 6 10 10 25 7 7 7 9 9 27 8 8 8 15 15 20 4 4 4 15 15 30 5 5 5 16 16 32 1 1 1 7 7 16 11 11 11 12 12 35 13 13 13 14 14 37 7 7 7 39 39 40 2 2 2 8 8 42 8 8 8 44 44 45 11 11 11 21 21 47 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 19 19 19 20 20 20 20 20 20 21 21 21 49 21 6 12 22 12 22 22 7 13 23 13 23 23 8 9 24 9 24 24 10 14 17 14 17 17 11 18 19 18 19 19 10 25 26 25 26 26 9 27 28 27 28 28 15 20 29 20 29 29 15 30 31 30 31 31 16 32 33 32 33 33 7 16 34 16 34 34 12 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 8 42 43 42 43 43 44 45 46 45 46 46 21 47 48 47 48 48 3 20 20 109.0793 122.0673 108.4924 111.3905 108.8106 110.7212 109.2166 108.1691 113.5555 119.5394 106.0727 104.1104 106.0326 106.6477 111.7348 112.5485 105.4664 113.801 105.9871 106.5725 107.9751 98.9411 113.5987 115.464 110.8532 109.5944 107.829 108.6712 112.6151 106.0189 112.162 109.2813 113.3016 110.0527 109.7418 108.885 108.3726 106.229 111.2928 108.9983 111.2616 109.132 108.984 107.0599 112.5976 111.2553 105.9443 111.7714 107.0938 107.7978 112.4221 109.7354 108.708 109.9761 109.1942 106.6266 104.0028 111.9709 110.7488 112.0888 111.1496 106.9591 116.2396 108.3976 109.4117 104.5741 107.7196 110.3623 111.1809 109.4066 109.7589 110.1045 109.9362 106.3345 105.929 111.9415 112.433 108.1967 111.228 107.0912 109.7837 112.0894 112.01 108.1788 106.8028 107.7603 114.4924 102.9466 106.806 112.4629 110.6194 109.0684 110.8827 111.307 112.2491 106.7467 107.6214 107.7865 116.0404 110.3436 111.1252 106.1615 106.9289 105.6118 118.1296 118.529 123.2495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 49 49 49 21 21 21 18 18 6 6 6 12 12 12 22 22 22 5 5 5 12 12 12 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 13 13 13 23 23 23 4 4 4 7 7 7 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 5 5 5 14 14 14 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 14 14 14 6 6 6 18 18 18 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 18 18 18 6 6 6 25 25 25 26 26 26 8 8 8 20 20 20 29 29 29 8 8 8 15 15 15 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 1 1 1 7 7 7 34 34 34 11 11 47 47 48 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 14 20 20 20 20 20 14 14 14 18 18 18 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 7 16 34 8 42 43 3 20 7 13 23 7 13 23 7 13 23 8 9 24 8 9 24 8 9 24 15 30 31 15 30 31 15 30 31 10 14 17 10 14 17 10 14 17 16 32 33 16 32 33 16 32 33 11 18 19 11 18 19 11 18 19 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 1 16 34 1 16 34 1 16 34 39 40 41 39 40 41 39 40 41 15 20 29 15 20 29 15 20 29 2 42 43 2 42 43 2 42 43 44 45 46 44 45 46 44 45 46 7 27 28 7 27 28 7 27 28 12 35 36 12 35 36 12 35 36 21 47 48 21 47 48 21 47 48 11 35 36 11 35 36 11 35 36 14 37 38 14 37 38 14 37 38 13 37 38 13 37 38 13 37 38 2 3 2 3 2 -71.1952 171.4434 51.0453 -31.9214 -154.3025 90.8877 -171.3723 11.9991 58.575 -177.8698 -57.475 -179.3052 -55.75 64.6448 -60.1475 63.4077 -176.1975 178.8324 -51.6786 64.1274 56.3054 -174.2056 -58.3996 -62.7018 66.7872 -177.4067 -174.6101 62.6615 -53.5976 -53.7876 -176.5159 67.225 65.8506 -56.8777 -173.1368 -61.3929 178.0357 61.983 166.989 46.4176 -69.6351 54.6807 -65.8906 178.0566 -160.7767 77.9903 -41.2967 -32.7459 -153.9789 86.7341 79.118 -42.115 -161.402 -57.1246 -171.6226 67.1557 174.0448 59.5467 -61.6749 57.2593 -57.2387 -178.4604 50.7636 -71.4019 172.0413 179.1798 57.0143 -59.5425 -64.3758 173.4586 56.9019 56.2874 -64.1242 178.0424 165.8887 45.4772 -72.3562 -68.7395 170.849 53.0156 -161.9981 -42.544 74.8756 83.1083 -157.4376 -40.018 -42.909 76.5451 -166.0353 171.7707 -67.9776 53.2964 -66.4408 53.8109 175.085 62.1654 -177.5829 -56.3089 57.3648 -176.267 -59.3806 173.6098 -60.022 56.8644 -67.188 59.1803 176.0666 169.8306 -73.1195 49.1081 54.156 171.2059 -66.5665 -66.9233 50.1266 172.3542 54.8265 173.5006 -65.5812 176.6845 -64.6414 56.2768 -66.0466 52.6274 173.5457 -53.2183 67.1144 -176.2878 69.5954 -170.0718 -53.4741 -175.263 -54.9303 61.6675 -56.393 -178.2197 65.4602 177.5164 55.6897 -60.6304 59.6656 -62.161 -178.4811 43.7321 -77.0361 166.1587 170.5541 49.7858 -67.0193 -72.0177 167.2141 50.4089 53.754 175.1736 -67.996 176.3467 -62.2337 54.5967 -66.9794 54.4402 171.2707 5.5702 123.2856 -116.111 126.7244 -115.5601 5.0433 -113.6368 4.0786 124.682 148.0584 27.8694 -89.4899 23.4538 -96.7352 145.9055 -92.1367 147.6743 30.3149 -18.264 165.2915 104.7227 -71.7218 -142.8761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 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3.251246 4.452371 2.776122 4.470432 6.510040 6.653999 4.171849 7.386273 6.226135 1.108371 3.496502 3.394851 3.023105 4.738581 4.767310 2.373310 3.898963 2.763235 4.333051 5.127693 2.443739 5.574413 4.371341 6.765587 6.938482 6.432443 4.820313 4.799468 8.200405 7.967804 6.855862 5.744281 7.019258 1.800193 0.000000 6.976781 3.565412 5.247831 3.528299 4.685146 2.821459 4.646315 2.202005 2.786591 4.195635 3.548329 4.461714 5.891394 6.209569 4.137325 6.786961 4.382544 2.828322 1.104112 4.083308 4.204759 3.102535 5.261354 3.820915 2.123013 3.093110 4.965010 4.578989 4.341700 5.179143 5.197554 6.563700 5.739380 6.629035 5.180612 3.845812 7.138097 7.748377 4.954193 3.388969 5.053137 2.582823 3.798288 0.000000 8.471168 2.723702 3.770756 4.203028 5.638474 3.563333 5.996194 2.207580 4.127430 5.612859 2.890913 4.555977 6.770618 7.533163 3.640159 7.915394 5.869776 2.726140 1.104385 2.766014 2.867460 3.878910 6.103457 4.356462 3.755149 4.304189 6.206054 6.159812 3.852371 5.288276 5.280058 7.224118 6.577760 7.872891 4.465316 3.258783 8.338773 8.802763 6.579708 4.901020 6.388870 2.931790 3.788200 1.772407 0.000000 7.227624 4.063300 5.178254 2.922551 4.335740 2.926338 4.789795 2.218464 3.617552 4.834486 2.838795 3.383959 5.247356 6.276347 2.841860 6.442586 4.515082 3.503930 1.103154 3.395201 4.126645 2.301705 5.018092 3.913273 3.182292 4.239779 5.546869 5.482348 3.856155 3.898263 4.329936 5.747745 4.909978 6.768854 3.831873 2.234988 6.773901 7.364077 5.361277 3.587014 4.840504 3.786321 4.374129 1.781419 1.783516 0.000000 9.639804 3.099908 2.807135 4.678802 6.203746 4.364310 7.074270 2.959543 5.538077 6.894036 2.190045 4.198911 7.134705 8.456940 2.731915 8.532345 7.227888 3.564736 2.879938 1.108757 2.123415 4.629664 6.474275 4.777100 5.521058 5.770746 7.240716 7.695539 3.082046 4.842416 4.749945 7.233500 6.981023 8.668123 2.977290 2.527463 9.081888 9.244246 8.137119 6.425708 7.549761 4.356557 4.238315 3.932970 2.386712 2.993586 0.000000 10.086231 3.327283 2.637133 5.095291 6.478328 4.718223 7.546854 3.522596 6.075558 7.305165 2.197228 4.273376 7.407587 8.773158 2.877553 8.816719 8.026853 3.840207 4.128772 1.105113 2.130986 5.400319 6.462729 4.719033 6.362067 6.201052 7.391083 8.214837 2.448654 4.987920 4.421363 7.286189 7.461005 8.781319 2.638620 3.264344 9.525428 9.356710 8.977587 7.391038 8.364527 4.859362 4.070068 5.170737 3.841244 4.346762 1.763552 0.000000 0.990648 9.182683 11.237424 5.440767 4.190160 5.639034 2.857840 7.117939 4.701780 3.208245 8.107297 6.728761 4.455493 2.022581 7.998306 3.315662 3.282236 7.699951 7.487008 9.549790 10.012227 5.633326 4.359127 5.796479 4.935790 5.245639 3.398795 2.833324 8.089385 6.931841 6.792239 5.310158 4.986967 2.329068 8.881385 8.255498 3.435722 3.780814 2.775372 4.238175 3.737063 7.445271 7.611267 6.990870 8.554701 7.474379 9.858088 10.294559 0.000000 0.8170722 0.1596559 0.1441264 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= 255 255 255 255 256 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 14993 LenP2D= 48243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.60D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -926.646582840965 -926.678147353201 -0.031564512236 -927.014145267100 -0.335997913898 -926.603023699131 0.411121567968 -927.110601225328 -0.507577526196 -927.150494390660 -0.039893165333 -927.153185084895 -0.002690694234 -927.153279342196 -0.000094257301 -927.153282991664 -0.000003649468 -927.153317040063 -0.000034048399 -927.153318313045 -0.000001272982 -927.153318039226 0.000000273819 -927.153318468633 -0.000000429407 -927.153318508640 -0.000000040007 -927.153318510648 -0.000000002008 -927.153318510737 -0.000000000090 -927.153318510769 -0.000000000032 -927.153318511 17 9.232580073498e+02 -5.921413724673e+03 2.189968857227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54332612e+00 4.63215302e-01 1.35928209e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 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 0.022382179 -0.002020644 -0.011083935 -0.000131211 -0.008219427 -0.001553267 -0.067106906 0.008457356 -0.006281875 0.001487945 0.002595220 0.006669747 0.000095723 -0.002569575 -0.005415578 -0.001195898 -0.000978175 -0.003126705 0.002106076 0.002691290 0.016777469 -0.001750225 -0.002773742 0.013155234 -0.002167453 -0.007602284 -0.000700849 0.003070985 -0.003131218 0.000828759 0.000026006 0.003939289 -0.000882115 0.003177736 0.005487073 -0.005409526 -0.003389173 0.006733735 0.000288179 -0.002362952 0.003404086 -0.001422208 -0.001132025 0.005042213 0.003489985 0.005332522 0.005946874 0.002724380 0.000587598 0.008857125 -0.004945964 0.011628501 -0.009455116 -0.000513923 -0.001669781 0.000474821 -0.005463339 0.002669499 0.013174782 -0.002084843 0.027332254 -0.001077228 0.002567993 -0.000956547 0.002990581 0.006664855 0.000673892 -0.002363189 -0.004212031 -0.000121765 0.001194900 -0.002759374 0.002314391 -0.000028589 0.003420280 -0.000290780 -0.000463180 0.000412514 -0.000221489 0.002571892 0.002317286 0.000404665 -0.003624693 -0.001523310 0.001507478 -0.001660250 -0.004672518 0.000565558 0.000055907 -0.000642686 -0.000495737 -0.001934293 0.002728033 -0.001012024 0.002768654 0.000990702 -0.001069933 -0.000650870 -0.002846725 -0.007394367 0.002312676 0.004471663 -0.001714216 0.000552578 0.000769021 -0.000318593 -0.000526014 -0.000273145 -0.000851346 -0.003103572 0.001451478 0.000258339 0.000858948 0.002682331 0.001596242 -0.007398446 -0.001351500 -0.002131403 -0.002292280 -0.002882174 0.002037782 0.001726392 -0.001744610 0.006059970 0.002385836 0.003157494 0.007015737 0.000612057 0.002248659 0.000179793 -0.002717844 -0.001284173 -0.004335350 -0.001153604 -0.001928356 0.001091863 0.002949963 -0.003690844 0.000501607 -0.002652490 0.002796816 -0.000263515 -0.004944335 -0.000921912 -0.002021653 -0.014443190 -0.000995394 0.067106906 0.007535374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.168981476647 -927.168996698621 -0.000015221974 -927.168996671850 0.000000026771 -927.168996733428 -0.000000061578 -927.168996739720 -0.000000006293 -927.168996742336 -0.000000002616 -927.168996742501 -0.000000000165 -927.168996742495 0.000000000006 -927.168996742 8 9.224188441436e+02 -5.874721351311e+03 2.167170170767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796601 -18.760329 -18.748039 -10.023671 -9.958578 -9.947929 -9.930105 -9.919239 -9.917086 -9.915260 -9.909392 -9.906564 -9.903540 -9.902855 -9.902281 -9.901741 -9.899794 -9.894791 -9.894605 -9.891573 -9.881602 -0.993968 -0.927440 -0.924391 -0.796830 -0.773739 -0.728455 -0.717524 -0.703543 -0.668892 -0.653587 -0.641614 -0.623986 -0.610580 -0.604426 -0.566314 -0.551370 -0.528313 -0.507456 -0.499610 -0.484404 -0.473503 -0.459537 -0.450746 -0.440769 -0.434973 -0.426728 -0.426263 -0.408103 -0.398593 -0.390109 -0.386257 -0.380998 -0.377854 -0.370237 -0.365656 -0.354985 -0.345619 -0.344433 -0.341191 -0.332132 -0.327977 -0.320928 -0.318514 -0.315861 -0.314439 -0.306929 -0.300677 -0.299315 -0.297349 -0.287591 -0.281553 -0.274736 -0.273853 -0.266529 -0.256492 -0.247670 -0.243050 -0.215248 -0.213137 -0.041693 0.029425 0.038195 0.059086 0.066171 0.067978 0.069550 0.085032 0.087051 0.089985 0.098006 0.100492 0.104278 0.107524 0.114672 0.120585 0.121147 0.121866 0.131860 0.134130 0.140222 0.140705 0.145490 0.147751 0.150997 0.156533 0.162389 0.163929 0.170381 0.173014 0.179094 0.183853 0.191371 0.194329 0.196431 0.198227 0.199480 0.202219 0.208793 0.214628 0.218894 0.221348 0.228805 0.231630 0.236042 0.243623 0.248861 0.253405 0.258913 0.270863 0.275869 0.287040 0.289221 0.291411 0.297866 0.303612 0.314026 0.315373 0.319689 0.322381 0.339686 0.343414 0.348634 0.360129 0.363856 0.368105 0.369853 0.373472 0.388009 0.396398 0.398910 0.400814 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13236 0.85940 0.94668 0.91817 1.14578 1.00511 1.28357 0.42792 0.23398 0.48839 1.13241 0.85928 0.95382 0.87658 1.02235 1.13897 1.25292 0.22238 0.30101 0.45299 1.13254 0.85913 0.97802 0.85625 1.05294 1.30230 1.01787 0.20836 0.44508 0.36855 1.17431 0.81393 0.71793 0.60111 0.86617 0.85551 0.89948 0.02003 0.02833 0.14124 1.17434 0.81392 0.71542 0.62780 0.87030 0.85333 0.89053 0.04802 0.03771 0.12831 1.17436 0.81395 0.71534 0.63632 0.84788 0.86332 0.88887 -0.00462 0.04524 0.12123 1.17437 0.81389 0.71927 0.51202 0.86009 0.86074 0.85424 -0.06079 -0.01687 -0.10086 1.17436 0.81387 0.71431 0.57580 0.86144 0.85721 0.85504 0.00927 -0.04751 -0.12549 1.17427 0.81411 0.71735 0.66743 0.86518 0.88066 0.91533 0.11104 0.16763 0.22443 1.17430 0.81410 0.71935 0.66753 0.86030 0.89555 0.89816 0.11694 0.16602 0.20666 1.17432 0.81403 0.71812 0.57592 0.85300 0.86469 0.89879 -0.01629 0.02072 0.15085 1.17428 0.81413 0.71924 0.66008 0.86875 0.88843 0.90407 0.08489 0.16919 0.21226 1.17429 0.81418 0.71968 0.64822 0.84448 0.89557 0.91714 0.08861 0.17939 0.25766 1.17450 0.81392 0.73605 0.61020 0.78661 0.83342 0.90341 0.06363 0.08100 0.19104 1.17427 0.81413 0.71884 0.65571 0.87030 0.88587 0.90681 0.09673 0.15773 0.19546 1.17429 0.81418 0.72259 0.62869 0.88372 0.84909 0.92628 0.13129 0.10070 0.22956 1.17422 0.81425 0.72059 0.72409 0.92461 0.92537 0.86573 0.22695 0.26922 0.15286 1.17444 0.81400 0.74338 0.67658 0.67417 0.95354 0.94743 0.05750 0.16781 0.20154 1.17420 0.81421 0.71784 0.74669 0.92864 0.92455 0.86680 0.24540 0.24660 0.15211 1.17423 0.81413 0.72302 0.67251 0.88505 0.87853 0.93009 0.11758 0.17937 0.23635 1.17465 0.81395 0.80244 0.26598 0.87127 0.83273 0.72286 0.02460 0.14463 0.16127 0.51804 0.23443 0.51570 0.27615 0.51359 0.30059 0.51658 0.26382 0.51725 0.26953 0.51334 0.28687 0.51433 0.28601 0.51576 0.26466 0.51611 0.26075 0.51338 0.28530 0.51710 0.26776 0.51568 0.25796 0.51783 0.28018 0.51366 0.28253 0.51414 0.28293 0.51098 0.24908 0.51579 0.26718 0.50935 0.26268 0.51458 0.26961 0.51302 0.25363 0.51629 0.24770 0.51482 0.26688 0.51190 0.26427 0.51159 0.24942 0.51291 0.26175 0.50645 0.23970 0.50778 0.23793 0.49110 0.17691 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 O O O 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 -0.441366 -0.212718 -0.221043 -0.118029 -0.159680 -0.101898 0.383900 0.311721 -0.537425 -0.518911 -0.054165 -0.495327 -0.539219 -0.193776 -0.475855 -0.460394 -0.797883 -0.410386 -0.817046 -0.610861 0.185621 0.247534 0.208149 0.185822 0.219595 0.213221 0.199790 0.199661 0.219582 0.223144 0.201315 0.215147 0.226360 0.201996 0.203803 0.202932 0.239941 0.217030 0.227971 0.215809 0.233350 0.236007 0.218301 0.223822 0.238991 0.225342 0.253849 0.254294 0.331984 0.00000 1.73862797e+00 4.27298567e-01 2.57232256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4192 1.0861 0.6538 4.5974 -187.4273 -122.1828 -124.1676 -12.0356 6.2234 -1.1262 -42.8347 22.4097 20.4250 -12.0356 6.2234 -1.1262 176.4097 -12.5680 15.7317 18.0056 41.3530 8.2835 -11.1895 0.6975 6.6750 -10.3940 -10392.9488 -1445.1748 -575.5117 -252.5548 155.9645 -79.6896 2.0351 -8.9264 -7.0760 -1440.4979 -1326.6975 -338.3655 -17.6527 10.6530 5.8243 0 -927.1689967 6.668E-9 2.71E-5 -31.8465548,16.6610923,15.1854625,-8.9481565,4.6269671,-0.8372938 C01 [X(C18H28O3)] 1.738628 0.4272986 0.2572323 @ 0.000063134 -0.000001493 0.000044765 -0.000037825 0.000028371 0.000064369 0.000009646 0.000035722 0.000035574 0.000025672 -0.000023524 -0.000023951 -0.000032617 0.000033395 0.000039122 -0.000025173 0.000019287 0.000001310 0.000081439 -0.000029394 0.000037379 -0.000012728 0.000008792 0.000027347 -0.000008885 0.000001890 -0.000009485 -0.000003952 0.000031326 -0.000003643 -0.000010329 0.000010939 0.000006127 -0.000022663 0.000023062 0.000014047 -0.000041111 -0.000039318 -0.000048435 -0.000107853 0.000010515 -0.000084311 0.000023556 -0.000013225 0.000001231 0.000091260 -0.000058250 0.000055844 -0.000024247 -0.000052200 -0.000050730 0.000079519 0.000012534 0.000002754 0.000001947 0.000007794 -0.000027835 0.000005987 0.000017993 0.000013629 -0.000033450 -0.000002616 -0.000056749 -0.000010773 0.000002414 0.000005287 0.000002700 -0.000017791 -0.000006626 0.000004474 0.000005761 0.000001767 -0.000008789 -0.000005395 0.000006024 -0.000003745 -0.000003823 0.000002492 -0.000004378 -0.000013059 0.000002294 -0.000013707 -0.000013078 -0.000004915 0.000010110 0.000010878 0.000011382 0.000020575 -0.000004740 -0.000006412 0.000009884 0.000000791 -0.000012657 0.000009727 -0.000022245 -0.000003731 0.000019011 0.000008180 -0.000015964 0.000037719 0.000013431 0.000011885 0.000010971 0.000015872 0.000000036 0.000006902 0.000004730 0.000002283 -0.000019865 -0.000003375 -0.000012578 0.000012688 -0.000014740 -0.000018645 -0.000011562 0.000006409 0.000009809 -0.000002288 0.000000978 0.000009608 -0.000016130 -0.000009008 -0.000016619 -0.000001156 0.000005271 -0.000004901 -0.000022838 -0.000003505 0.000003523 -0.000022127 0.000011365 0.000014781 -0.000003203 0.000008774 0.000002648 -0.000001378 0.000010394 0.000007576 0.000011719 0.000016851 0.000011414 0.000002163 0.000016045 -0.000002990 -0.000038031 -0.000048988 -0.000035126 264.19079999999985 AuxInfo=1/0/N:17,19,15,12,13,16,9,10,20,18,11,4,5,6,14,21,7,8,1,3,2/CRV:16.3,20.1/rA:49OOO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s9;s8;s4;s5;s1s7;s11s12;s13s14;s7;s2s8;s8;s11;s2s3s20;s4;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000252289 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:17,19,15,12,13,16,9,10,20,18,11,4,5,6,14,21,7,8,1,3,2/CRV:16.3,20.1/rA:49OOO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s9;s8;s4;s5;s1s7;s11s12;s13s14;s7;s2s8;s8;s11;s2s3s20;s4;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20338.inp" -scrdir="/scratch/" chk=000252289-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 000252289 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000029 0.020668 0.003710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.191810e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1857.9633314995 266 616 266 80 80 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 49 49 49 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 0 264.19079999999985 AuxInfo=1/0/N:17,19,15,12,13,16,9,10,20,18,11,4,5,6,14,21,7,8,1,3,2/CRV:16.3,20.1/rA:49OOO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s9;s8;s4;s5;s1s7;s11s12;s13s14;s7;s2s8;s8;s11;s2s3s20;s4;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.278037 0.000000 11.230270 2.275112 0.000000 5.082143 5.131698 6.600893 0.000000 3.741549 6.389507 7.999136 1.541236 0.000000 5.552391 3.899510 5.694245 1.566580 2.522145 0.000000 2.575500 6.820190 8.692153 2.593967 1.559525 3.019785 0.000000 7.045276 2.557240 4.214800 2.601039 3.939667 1.575746 4.492135 0.000000 4.830100 4.508479 6.594904 2.598307 2.938499 1.557489 2.560280 2.624803 0.000000 3.395322 5.977660 8.048449 3.034482 2.512801 2.599367 1.546945 4.014748 1.554275 0.000000 7.913243 2.909568 3.761778 2.988587 4.385140 2.539442 5.362454 1.566581 3.960533 5.135327 0.000000 6.280472 5.290933 6.288640 1.548864 2.552587 2.563238 3.961842 3.027915 3.958301 4.447567 2.547095 0.000000 3.710397 7.769709 9.200513 2.674123 1.553774 3.988982 2.455162 5.264948 4.425815 3.819986 5.475307 3.156308 0.000000 1.469030 8.220094 10.072672 3.819888 2.373665 4.385128 1.563419 5.922195 3.975261 2.630015 6.632647 4.912111 2.491031 0.000000 7.620718 4.402040 4.994691 2.569826 3.931775 2.992988 5.161977 2.587915 4.486279 5.388148 1.544072 1.543244 4.638333 6.302069 0.000000 2.452184 8.827204 10.451955 3.899914 2.459058 4.932590 2.466005 6.373494 4.934666 3.866928 6.795283 4.631363 1.566738 1.553814 6.119206 0.000000 2.918277 7.242159 9.062136 3.153392 2.601504 3.722573 1.549495 4.895799 3.124802 2.549608 5.887660 4.567888 3.056841 2.543626 5.575471 3.080862 0.000000 7.808348 1.495503 3.651229 3.936976 5.050983 2.535527 5.384834 1.545032 3.056621 4.492270 2.485387 4.380309 6.503854 6.762517 3.890223 7.451941 5.910916 0.000000 7.378313 3.099004 4.511863 3.182458 4.571134 2.602281 4.896391 1.551851 3.160928 4.587120 2.587772 3.763943 5.726518 6.432801 3.169495 6.826988 4.801387 2.525632 0.000000 9.382734 2.520993 2.445794 4.446101 5.897514 3.926910 6.813677 2.565912 5.179321 6.502971 1.542114 3.922723 6.940523 8.139321 2.555117 8.296940 7.197288 2.941206 3.060114 0.000000 9.988923 1.403588 1.247175 5.372370 6.760875 4.449369 7.447442 2.975588 5.394804 6.834416 2.604564 5.148061 7.986668 8.827492 3.948141 9.215738 7.844679 2.536818 3.424804 1.528443 0.000000 5.225687 5.386851 6.793545 1.110477 2.170780 2.198298 2.831228 2.857001 2.894325 3.431073 3.395027 2.169054 2.960444 4.156611 2.843568 4.155172 2.794842 4.299457 2.849109 4.655638 5.596609 0.000000 4.029315 6.382879 7.996486 2.138929 1.116568 2.674679 2.154226 4.138749 3.175457 2.644119 4.443612 2.781966 2.157541 2.576569 4.164774 2.813582 3.522038 5.028715 5.087093 5.985268 6.777484 3.063323 0.000000 5.754992 4.038801 5.780616 2.153093 2.731405 1.117213 3.391339 2.168150 2.160221 2.840285 2.688739 2.728307 4.188325 4.490865 3.261787 5.063481 4.437295 2.692544 3.526042 4.107250 4.572854 3.080228 2.405280 0.000000 5.034089 4.700528 6.736531 2.941706 3.431299 2.198082 2.870980 2.854172 1.106386 2.180147 4.309251 4.365656 4.756086 4.377161 4.747001 5.266874 2.842998 3.403697 2.798587 5.372454 5.572594 2.805144 3.950151 3.086330 0.000000 5.541807 4.117121 6.337778 3.546584 3.910804 2.194727 3.503838 2.869328 1.107257 2.174093 4.252061 4.744448 5.434008 4.774524 5.089714 5.868079 4.122441 2.695627 3.528297 5.301470 5.211611 3.914793 3.930242 2.465191 1.770553 0.000000 3.658381 6.133179 8.183084 3.440794 2.767040 2.899134 2.178947 4.352356 2.187114 1.111454 5.293396 4.622552 4.058740 2.770896 5.624545 4.029643 3.501303 4.644383 5.225005 6.694615 6.989337 4.106934 2.423831 2.690869 3.089853 2.465897 0.000000 3.283586 6.561770 8.724590 4.040767 3.499124 3.542658 2.206634 4.803690 2.183833 1.109628 6.066431 5.507846 4.644581 3.008200 6.389834 4.418136 2.760246 5.110965 5.181856 7.351189 7.544706 4.260500 3.686007 3.843510 2.461180 2.507078 1.786122 0.000000 7.938479 3.137855 4.021673 3.290021 4.434912 2.703051 5.475622 2.157085 4.127352 5.140797 1.113689 2.748951 5.565504 6.596003 2.152992 6.808232 6.265843 2.626468 3.510610 2.160629 2.937965 3.984592 4.210710 2.372303 4.724898 4.287187 5.060297 6.117554 0.000000 6.342616 6.306527 7.160003 2.186633 2.818719 3.523328 4.266365 4.022039 4.774643 5.070506 3.505729 1.106686 2.838179 5.019774 2.184783 4.400686 4.702587 5.440623 4.508322 4.732598 6.066788 2.478879 3.208108 3.752653 5.068924 5.664077 5.303617 6.096107 3.772036 0.000000 6.387694 5.492809 6.486369 2.176883 2.731875 2.847971 4.208380 3.464094 4.241394 4.566685 2.841961 1.111514 3.355514 4.941333 2.178295 4.700960 5.125196 4.555952 4.521725 4.239050 5.374114 3.081757 2.499986 2.552056 4.880572 4.892959 4.469307 5.672817 2.584663 1.778808 0.000000 4.569126 8.048234 9.298767 3.116073 2.217383 4.444943 3.409941 5.624787 5.141221 4.620410 5.538534 3.066004 1.104058 3.302613 4.571081 2.230369 4.147017 6.860177 6.240098 6.978593 8.123618 3.575185 2.407660 4.446415 5.588068 6.085238 4.663747 5.528995 5.505335 2.583921 3.026040 0.000000 4.187481 7.943378 9.269875 2.846812 2.203798 4.314103 2.930886 5.391869 4.765998 4.359699 5.599245 3.289710 1.106502 3.202731 4.600197 2.220359 2.968828 6.763615 5.568741 6.960316 8.078758 2.721444 3.073521 4.743164 4.859316 5.844729 4.816425 5.107420 5.891138 2.749255 3.794388 1.776506 0.000000 2.118880 8.191417 10.060357 4.135398 2.692394 4.475773 2.179046 6.051386 4.120986 2.720378 6.688444 5.093314 3.017409 1.114879 6.490631 2.205182 3.483606 6.721465 6.798032 8.213358 8.831931 4.714312 2.403552 4.307841 4.757937 4.741730 2.396945 3.161309 6.467495 5.323583 4.883402 3.557625 3.942926 0.000000 8.462488 4.959249 5.123258 3.525281 4.730317 3.984153 6.082793 3.539506 5.516707 6.355198 2.179337 2.187591 5.250503 7.094003 1.108238 6.769272 6.565718 4.659993 4.162455 2.761816 4.247774 3.857470 4.833093 4.052186 5.839150 6.067722 6.483901 7.391401 2.490500 2.541010 2.481269 4.965038 5.231096 7.213207 0.000000 7.839598 4.682331 5.170568 2.886019 4.315696 3.444552 5.401302 2.877895 4.763921 5.733439 2.184399 2.185953 4.897354 6.625582 1.108934 6.386875 5.502582 4.281056 2.871243 2.806933 4.187410 2.714649 4.791477 3.997337 4.768336 5.442313 6.158359 6.649389 3.080484 2.489914 3.095382 4.961572 4.609738 6.981266 1.774600 0.000000 2.457377 9.513709 11.134974 4.541077 3.250381 5.643056 3.002698 7.014876 5.527100 4.478812 7.504932 5.327970 2.228744 2.169252 6.749966 1.104354 3.078416 8.156302 7.255872 8.960568 9.900528 4.545126 3.813069 5.930275 5.663790 6.505031 4.824609 4.857027 7.639970 4.974169 5.559029 2.955353 2.379758 3.045479 7.428237 6.858463 0.000000 2.969400 9.526714 11.102223 4.669196 3.202196 5.669138 3.381176 7.130565 5.756955 4.621820 7.415076 5.176716 2.234203 2.207603 6.712090 1.103436 4.162229 8.154981 7.726309 8.933359 9.878790 5.067836 3.228277 5.615879 6.211490 6.615584 4.552618 5.180972 7.296183 4.898277 5.044550 2.404666 3.000173 2.403299 7.238493 7.088864 1.775792 0.000000 2.604488 7.897861 9.827734 4.187835 3.543074 4.539515 2.186219 5.703192 3.621470 2.844253 6.825516 5.641031 3.950899 2.794837 6.626228 3.591851 1.104552 6.549628 5.548937 8.103160 8.625144 3.850983 4.327396 5.212364 3.257752 4.454776 3.791719 2.609643 7.179585 5.800652 6.146129 5.048461 3.913197 3.720448 7.635953 6.544672 3.424801 4.605538 0.000000 3.984608 6.492754 8.268007 2.927254 2.948377 3.327783 2.214401 4.220308 2.765729 2.777590 5.312395 4.363902 3.639626 3.523661 5.098655 4.017352 1.103180 5.259966 3.872497 6.490866 7.082585 2.311928 3.910408 4.245223 2.169552 3.757088 3.833849 3.018553 5.841938 4.601809 5.075270 4.661118 3.397336 4.353246 6.149622 4.890218 4.058107 5.102254 1.788115 0.000000 3.109895 7.960301 9.625409 3.456034 2.834813 4.392601 2.213764 5.508848 4.080116 3.521832 6.300543 4.643342 2.709502 2.780572 5.720769 2.747255 1.103646 6.686042 5.340031 7.603909 8.415332 2.972159 3.850644 5.094358 3.799817 5.129421 4.363047 3.810821 6.724249 4.513563 5.264275 3.785758 2.320353 3.841899 6.628041 5.558222 2.454277 3.838937 1.772813 1.782642 0.000000 7.661016 2.046738 4.308578 4.384348 5.360162 2.913080 5.375878 2.214117 2.847879 4.303815 3.476628 5.122031 6.857196 6.782678 4.768484 7.643060 5.769230 1.101909 2.722677 3.898961 3.325355 4.613934 5.415108 3.225517 3.014081 2.245564 4.565621 4.697983 3.688034 6.145275 5.366911 7.357557 7.097049 6.785515 5.631013 5.025661 8.276165 8.408934 6.246205 5.078282 6.651187 0.000000 7.758973 2.103219 4.058721 4.130057 5.034119 2.688822 5.434818 2.195844 3.251247 4.452371 2.776122 4.470432 6.510040 6.653999 4.171849 7.386274 6.226135 1.108371 3.496501 3.394851 3.023105 4.738581 4.767311 2.373309 3.898963 2.763235 4.333051 5.127693 2.443739 5.574413 4.371341 6.765588 6.938482 6.432443 4.820313 4.799468 8.200405 7.967803 6.855861 5.744281 7.019258 1.800193 0.000000 6.976781 3.565413 5.247831 3.528298 4.685145 2.821459 4.646315 2.202004 2.786591 4.195635 3.548328 4.461714 5.891394 6.209569 4.137325 6.786961 4.382544 2.828322 1.104112 4.083308 4.204758 3.102534 5.261353 3.820915 2.123014 3.093111 4.965010 4.578989 4.341700 5.179143 5.197555 6.563700 5.739380 6.629035 5.180612 3.845811 7.138096 7.748377 4.954193 3.388969 5.053136 2.582823 3.798288 0.000000 8.471168 2.723702 3.770756 4.203028 5.638474 3.563333 5.996193 2.207579 4.127430 5.612858 2.890912 4.555976 6.770618 7.533163 3.640159 7.915394 5.869776 2.726140 1.104384 2.766014 2.867460 3.878910 6.103456 4.356463 3.755149 4.304189 6.206054 6.159811 3.852371 5.288276 5.280059 7.224117 6.577759 7.872890 4.465316 3.258782 8.338773 8.802762 6.579708 4.901019 6.388870 2.931790 3.788200 1.772406 0.000000 7.227624 4.063301 5.178255 2.922550 4.335739 2.926338 4.789795 2.218464 3.617552 4.834486 2.838795 3.383958 5.247356 6.276347 2.841860 6.442586 4.515082 3.503930 1.103154 3.395201 4.126645 2.301705 5.018092 3.913274 3.182293 4.239780 5.546869 5.482348 3.856155 3.898263 4.329937 5.747745 4.909978 6.768854 3.831873 2.234988 6.773901 7.364076 5.361277 3.587014 4.840504 3.786321 4.374129 1.781419 1.783516 0.000000 9.639803 3.099907 2.807135 4.678801 6.203745 4.364310 7.074269 2.959543 5.538077 6.894035 2.190044 4.198911 7.134704 8.456940 2.731915 8.532346 7.227888 3.564735 2.879938 1.108757 2.123415 4.629664 6.474275 4.777100 5.521058 5.770746 7.240715 7.695538 3.082046 4.842416 4.749946 7.233500 6.981023 8.668123 2.977290 2.527463 9.081887 9.244245 8.137118 6.425707 7.549760 4.356556 4.238314 3.932970 2.386711 2.993585 0.000000 10.086231 3.327282 2.637133 5.095291 6.478328 4.718223 7.546854 3.522597 6.075559 7.305164 2.197229 4.273376 7.407588 8.773158 2.877554 8.816720 8.026853 3.840207 4.128772 1.105114 2.130986 5.400320 6.462730 4.719034 6.362068 6.201052 7.391083 8.214837 2.448655 4.987920 4.421364 7.286190 7.461006 8.781319 2.638620 3.264345 9.525428 9.356710 8.977587 7.391038 8.364527 4.859361 4.070068 5.170737 3.841245 4.346763 1.763553 0.000000 0.990648 9.182683 11.237425 5.440767 4.190160 5.639034 2.857840 7.117939 4.701779 3.208245 8.107297 6.728761 4.455493 2.022581 7.998306 3.315662 3.282236 7.699951 7.487008 9.549790 10.012227 5.633325 4.359127 5.796479 4.935790 5.245639 3.398795 2.833324 8.089385 6.931842 6.792239 5.310158 4.986967 2.329068 8.881385 8.255499 3.435723 3.780814 2.775373 4.238175 3.737063 7.445272 7.611268 6.990870 8.554701 7.474379 9.858088 10.294560 0.000000 C18H28O3 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 0 264.19079999999985 AuxInfo=1/0/N:17,19,15,12,13,16,9,10,20,18,11,4,5,6,14,21,7,8,1,3,2/CRV:16.3,20.1/rA:49OOO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7s9;s8;s4;s5;s1s7;s11s12;s13s14;s7;s2s8;s8;s11;s2s3s20;s4;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8170723 0.1596559 0.1441264 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= 16653 NPrTT= 83146 LenC2= 14993 LenP2D= 48243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.60D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -926.676156218588 -926.841203941066 -0.165047722478 -926.955285593906 -0.114081652840 -925.778870282593 1.176415311313 -927.055214869073 -1.276344586480 -927.157426408431 -0.102211539358 -927.167265622237 -0.009839213806 -927.168659970407 -0.001394348169 -927.168793315529 -0.000133345123 -927.168799049584 -0.000005734054 -927.168975459619 -0.000176410035 -927.168976030642 -0.000000571023 -927.168975801941 0.000000228701 -927.168976497737 -0.000000695796 -927.168976532266 -0.000000034529 -927.168976532937 -0.000000000672 -927.168976533172 -0.000000000235 -927.168976533139 0.000000000033 -927.168976533 18 9.224189383636e+02 -5.874721430758e+03 2.167170184362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284820. IVT= 234556 IEndB= 234556 NGot= 939524096 MDV= 308756225 LenX= 308756225 LenY= 308685028 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= 35511 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640064469. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.17D+02 5.19D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 8.26D+01 2.94D+00. 147 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.89D-01 7.07D-02. 147 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.08D-04 7.81D-04. 68 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 5.00D-09 5.52D-06. 4 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.26D-13 3.80D-08. 1 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 4.08D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 661 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.712 5.018 182.151 1.019 0.946 149.546 348.002 14.121 307.506 0.023 3.432 282.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6251.700S Wed Feb 7 23:56:56 2018 -18.79660 -18.76033 -18.74804 -10.02367 -9.95858 -9.94793 -9.93010 -9.91924 -9.91709 -9.91526 -9.90939 -9.90656 -9.90354 -9.90285 -9.90228 -9.90174 -9.89979 -9.89479 -9.89461 -9.89157 -9.88160 -0.99397 -0.92744 -0.92439 -0.79683 -0.77374 -0.72845 -0.71752 -0.70354 -0.66889 -0.65359 -0.64161 -0.62399 -0.61058 -0.60443 -0.56631 -0.55137 -0.52831 -0.50746 -0.49961 -0.48440 -0.47350 -0.45954 -0.45075 -0.44077 -0.43497 -0.42673 -0.42626 -0.40810 -0.39859 -0.39011 -0.38626 -0.38100 -0.37785 -0.37024 -0.36566 -0.35498 -0.34562 -0.34443 -0.34119 -0.33213 -0.32798 -0.32093 -0.31851 -0.31586 -0.31444 -0.30693 -0.30068 -0.29932 -0.29735 -0.28759 -0.28155 -0.27474 -0.27385 -0.26653 -0.25649 -0.24767 -0.24305 -0.21525 -0.21314 -0.04169 0.02943 0.03820 0.05909 0.06617 0.06798 0.06955 0.08503 0.08705 0.08999 0.09801 0.10049 0.10428 0.10752 0.11467 0.12059 0.12115 0.12187 0.13186 0.13413 0.14022 0.14071 0.14549 0.14775 0.15100 0.15653 0.16239 0.16393 0.17038 0.17301 0.17909 0.18385 0.19137 0.19433 0.19643 0.19823 0.19948 0.20222 0.20879 0.21463 0.21890 0.22135 0.22880 0.23163 0.23604 0.24362 0.24886 0.25341 0.25891 0.27086 0.27587 0.28704 0.28922 0.29141 0.29787 0.30361 0.31403 0.31537 0.31969 0.32238 0.33969 0.34341 0.34863 0.36013 0.36386 0.36811 0.36985 0.37347 0.38801 0.39640 0.39891 0.40081 0.41030 0.41767 0.42830 0.43171 0.43790 0.44102 0.45303 0.46450 0.46811 0.47786 0.48499 0.49102 0.49996 0.50326 0.51467 0.52171 0.52937 0.53804 0.54439 0.55777 0.56507 0.57379 0.58491 0.59235 0.59905 0.61657 0.63002 0.63863 0.67508 0.68357 0.70998 0.74520 0.76297 0.79026 0.80153 0.80528 0.81943 0.82476 0.83377 0.84336 0.86525 0.87985 0.88921 0.90602 0.91390 0.92807 0.93394 0.94749 0.95403 0.95991 0.96653 0.98152 0.98969 1.00137 1.01370 1.01972 1.03360 1.06477 1.07159 1.07999 1.08903 1.09218 1.09939 1.10542 1.12789 1.13712 1.14584 1.15621 1.16155 1.17048 1.18104 1.18641 1.20140 1.22403 1.23770 1.24471 1.24813 1.26555 1.27686 1.31138 1.31954 1.33058 1.36918 1.39055 1.43548 1.46673 1.51237 1.54881 1.60615 1.66284 1.68476 1.77151 1.80397 22.39369 22.45756 22.51798 22.57319 22.59484 22.60136 22.61096 22.63181 22.64243 22.65261 22.67486 22.67792 22.69182 22.69636 22.71388 22.73955 22.75994 22.76166 41.50670 41.55735 41.57128 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 O O O 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 -0.441368 -0.212716 -0.221043 -0.117997 -0.159726 -0.101922 0.383948 0.311778 -0.537419 -0.518938 -0.054148 -0.495327 -0.539217 -0.193771 -0.475860 -0.460387 -0.797892 -0.410398 -0.817070 -0.610878 0.185626 0.247533 0.208150 0.185819 0.219592 0.213219 0.199786 0.199664 0.219572 0.223144 0.201311 0.215150 0.226360 0.201990 0.203804 0.202929 0.239940 0.217029 0.227972 0.215808 0.233351 0.236005 0.218304 0.223822 0.238998 0.225343 0.253853 0.254294 0.331984 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 O O O C C C C C C C C C C C C C C C C C C -0.109383 -0.212716 -0.221043 0.129536 0.048424 0.083897 0.383948 0.311778 -0.104608 -0.119489 0.165424 -0.070872 -0.097707 0.008219 -0.069127 -0.003418 -0.120761 0.043910 -0.128907 -0.102731 0.185626 0.00000 -1.73684432e+00 4.36649205e-01 -2.53576085e-01 2.40712190e+02 5.01790044e+00 1.82151411e+02 1.01939173e+00 9.46321492e-01 1.49545576e+02 -6.5005 -0.0007 -0.0003 -0.0001 9.1005 14.3167 39.3848 64.4731 77.0137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2267 64.4444 76.9584 91.6720 115.3370 119.1769 145.0780 169.1108 186.7552 208.0810 211.4812 217.5262 245.6456 256.2173 277.5528 286.3474 297.7399 304.6128 315.7787 355.9292 365.8937 376.8412 391.3868 420.8661 429.6208 445.8773 478.4652 503.0336 512.1015 534.7128 539.8902 556.3124 581.3117 600.6097 638.0010 691.8724 713.1566 728.3776 754.6995 804.4963 826.7080 834.9739 844.3000 867.2922 890.7481 907.5185 919.9264 935.7427 950.3945 955.2475 964.4916 973.3382 985.2672 1002.6720 1007.7516 1014.9471 1022.1549 1035.1534 1040.1015 1059.9190 1073.5188 1087.2225 1096.2444 1117.0908 1123.3336 1128.6720 1140.5122 1145.8110 1152.5694 1162.0037 1174.3348 1189.9121 1200.2064 1209.5566 1215.1184 1221.9306 1231.0440 1239.3838 1246.5713 1248.9844 1264.3211 1276.9175 1285.7457 1288.3625 1292.2766 1304.9326 1310.8537 1324.0089 1331.6116 1331.8197 1335.9057 1342.5677 1345.6213 1352.7853 1361.1850 1365.4214 1367.9195 1380.4106 1394.4457 1402.2515 1438.2365 1457.1224 1465.4239 1465.9412 1468.0717 1469.6411 1472.3647 1475.6982 1485.0708 1489.8581 1492.7254 1496.8769 1655.8455 2894.6230 2901.6674 2921.8779 2934.1671 2945.6566 2950.2744 2969.8115 2971.2677 2982.7768 2984.4159 2987.6274 2993.9520 2995.8343 2996.9841 3005.2200 3021.3171 3021.8550 3032.4360 3038.4453 3052.0085 3054.3611 3079.8503 3081.6651 3084.6069 3084.7625 3091.4702 3092.8478 3555.7732 5.1516 3.7986 3.2259 1.7443 3.6601 3.2718 1.8532 2.2471 1.3020 3.0187 3.0608 3.3892 2.1240 2.5848 1.2824 2.2559 2.6313 2.5127 2.4603 2.3124 2.8791 3.6798 3.8385 3.2629 3.3095 3.7539 2.3116 2.9325 3.3141 2.8778 2.4957 3.9180 3.7857 2.7189 3.5076 3.7897 2.3222 3.3763 3.6541 2.1964 1.9452 1.6005 1.9994 2.0811 1.8502 1.6571 2.0256 2.1238 1.8088 2.5347 2.1611 3.1346 2.4337 1.9497 2.3207 2.4726 2.1763 1.8802 2.1207 2.0900 2.6700 2.4225 1.4974 2.3621 2.3724 2.1061 1.6937 2.4951 1.7646 2.3122 1.6041 1.5867 1.7311 1.5794 1.6190 1.6629 1.2076 1.4565 1.3411 1.4144 1.4228 1.5085 1.5168 1.4617 1.3505 1.3576 1.4376 1.3867 1.3993 1.4432 1.3603 1.4695 1.4196 1.5571 1.4283 1.4475 1.4266 1.3501 1.2249 1.2140 1.0757 1.0782 1.0848 1.0779 1.0804 1.0797 1.0760 1.0813 1.0599 1.0633 1.0815 1.0558 12.1329 1.0811 1.0799 1.0843 1.0821 1.0599 1.0666 1.0621 1.0799 1.0627 1.0649 1.0635 1.0518 1.0465 1.0390 1.0951 1.0698 1.0896 1.0998 1.1012 1.1016 1.0956 1.0978 1.1007 1.1006 1.0993 1.0986 1.0983 1.0661 0.0047 0.0093 0.0113 0.0086 0.0287 0.0274 0.0230 0.0379 0.0268 0.0770 0.0807 0.0945 0.0755 0.1000 0.0582 0.1090 0.1374 0.1374 0.1445 0.1726 0.2271 0.3079 0.3464 0.3405 0.3599 0.4397 0.3118 0.4372 0.5121 0.4848 0.4286 0.7144 0.7537 0.5779 0.8412 1.0688 0.6959 1.0554 1.2262 0.8376 0.7833 0.6575 0.8397 0.9223 0.8649 0.8041 1.0100 1.0957 0.9626 1.3627 1.1845 1.7497 1.3919 1.1549 1.3886 1.5007 1.3397 1.1871 1.3517 1.3834 1.8129 1.6872 1.0602 1.7367 1.7638 1.5808 1.2980 1.9301 1.3811 1.8395 1.3034 1.3236 1.4692 1.3614 1.4085 1.4629 1.0783 1.3182 1.2278 1.2999 1.3400 1.4492 1.4774 1.4295 1.3288 1.3621 1.4555 1.4322 1.4619 1.5083 1.4303 1.5606 1.5145 1.6789 1.5592 1.5900 1.5728 1.5157 1.4033 1.4064 1.3110 1.3488 1.3726 1.3648 1.3719 1.3739 1.3743 1.3874 1.3772 1.3906 1.4198 1.3938 19.5999 5.3373 5.3569 5.4543 5.4888 5.4184 5.4700 5.5190 5.6171 5.5706 5.5880 5.5930 5.5550 5.5336 5.4983 5.8274 5.7537 5.8623 5.9586 5.9898 6.0458 6.0219 6.1353 6.1585 6.1697 6.1630 6.1864 6.1899 7.9415 4.1368 0.6512 2.1884 1.6937 4.1232 1.7358 2.1399 0.9142 0.9535 4.5663 0.0692 0.6967 0.2756 8.7144 97.9951 44.5617 10.0005 1.2365 7.6796 0.6930 2.5901 0.1590 4.3227 0.1112 1.2250 8.3785 0.1711 5.1328 5.3914 1.3365 0.6654 3.1007 6.3980 2.7314 0.5311 0.4652 0.8818 8.8227 16.0589 0.6166 6.8863 2.3446 3.2699 1.2057 2.6471 6.5381 8.2358 7.6132 6.2413 16.9106 10.9961 93.7570 22.1860 25.4244 63.9216 4.7149 1.7930 14.1755 19.1706 7.3050 1.4398 20.8550 4.7304 9.5505 17.9388 32.6162 9.8114 84.8468 1.4241 87.1382 5.1135 2.1775 6.0791 8.1347 6.1747 1.4800 16.4424 7.4115 0.1176 3.6271 1.5143 0.4328 2.3197 5.1588 6.2105 9.1688 0.3079 2.1444 2.4060 0.9055 4.1433 1.8274 0.7174 0.4173 1.1835 2.5694 4.5778 3.8814 16.5376 24.6171 12.2552 4.0111 10.4108 14.0768 0.5303 14.3159 8.1596 1.2320 0.7306 8.9946 10.1276 13.3073 370.7211 0.5043 18.2849 53.8994 17.6243 57.6456 19.2010 35.7015 24.5921 25.0160 36.3631 24.2360 20.9351 22.1258 22.0574 58.6665 22.6627 51.6365 39.1808 75.1882 14.5734 21.5668 25.8053 43.1207 30.0006 27.4939 27.6316 30.0582 5.0396 8 8 8 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 0.01 -0.02 0.17 0.00 -0.01 0.06 0.00 -0.04 0.29 0.00 0.01 -0.10 -0.02 0.01 -0.04 0.00 0.02 -0.12 0.02 0.00 -0.02 -0.01 0.01 -0.08 0.01 0.00 -0.18 -0.02 0.02 -0.11 0.01 0.01 -0.06 0.00 0.01 -0.13 0.00 0.00 0.05 -0.04 0.01 0.10 -0.01 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