Gaussian 09 GINC-KIMIK2028 CBGUSER 000237620 EM64L-G09RevD.01 9-Jan-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 320.2109999999998 0 1 AuxInfo=1/0/N:19,18,16,15,21,23,14,12,17,25,13,24,10,22,11,7,20,9,6,8,2,3,4,1,5/CRV:6.3,10.3,12.3,14.3,17.3,23.1/rA:55OOOO1OCCCCCCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s2s7;s6;s10s11;s9;s12s14;s6;s8;s9;s10;s3s4s9;s17;s21;s22;s5s22;s5s23;s7;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s1;s21;s21;s2;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31964.inp" -scrdir="/scratch/" chk=000237620.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 000237620 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 16 16 16 16 16 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 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 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 (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 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 23 23 24 25 8 48 11 51 20 52 20 24 25 7 8 12 16 9 11 26 10 17 14 18 20 13 19 27 13 28 15 29 30 31 32 15 33 34 35 36 37 38 39 21 40 41 42 43 44 45 46 47 22 49 50 23 24 25 53 54 55 1.4589 0.9753 1.4342 0.9926 1.3744 0.9975 1.2167 1.4009 1.3971 1.5611 1.5823 1.5517 1.5294 1.5528 1.5498 1.134 1.553 1.5467 1.5472 1.542 1.5321 1.5393 1.5322 1.1218 1.5362 1.1151 1.5274 1.1117 1.1075 1.1056 1.1085 1.5309 1.108 1.1078 1.1067 1.1107 1.0954 1.104 1.0991 1.5336 1.1117 1.1089 1.0965 1.0988 1.0968 1.097 1.0951 1.0978 1.4858 1.1113 1.118 1.4491 1.3739 1.3686 1.0718 1.0644 1.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A108 A109 8 11 20 24 7 7 7 8 8 12 6 6 6 9 9 11 1 1 1 6 6 10 7 7 7 14 14 18 8 8 8 13 13 19 2 2 2 7 7 13 6 6 6 15 15 29 10 10 10 11 11 31 9 9 9 15 15 33 12 12 12 14 14 35 6 6 6 37 37 38 8 8 8 21 21 40 9 9 9 42 42 43 10 10 10 45 45 46 3 3 4 17 17 17 22 22 49 21 21 23 22 22 25 5 5 22 5 5 23 1 2 3 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 48 51 52 25 8 12 16 12 16 16 9 11 26 11 26 26 6 10 17 10 17 17 14 18 20 18 20 20 13 19 27 19 27 27 7 13 28 13 28 28 15 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 21 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 4 9 9 22 49 50 49 50 50 23 24 24 25 53 53 22 54 54 23 55 55 110.5567 111.2584 112.043 105.8998 107.4328 108.5087 112.1739 107.8154 110.5544 110.2088 114.2315 113.013 104.1374 115.0035 104.4177 104.441 102.2873 108.7283 104.6445 112.2759 114.1742 113.6309 109.6273 110.7404 112.3633 108.4477 111.0559 104.4485 110.3409 112.6367 107.675 109.4424 107.5011 109.0924 115.0791 103.6518 107.409 110.2703 109.7608 110.4835 112.7508 108.9244 109.544 109.8122 109.929 105.6285 111.334 110.6033 109.3246 109.8813 108.6691 106.9053 112.5242 109.7831 108.9711 109.5252 109.6185 106.2204 111.4029 109.8815 110.3108 109.6492 109.663 105.7783 111.6551 111.2563 112.3237 107.4804 106.431 107.4055 116.095 108.9055 108.4935 109.2228 109.2373 104.2255 111.1872 112.0564 111.845 107.3421 106.9994 107.129 110.9527 112.1691 111.5614 107.2587 106.8319 107.8055 117.2594 113.6089 129.0006 110.9894 110.3407 109.6929 110.452 109.6133 105.6116 125.6036 127.9038 106.4926 106.7316 124.9646 128.3038 110.3245 113.2192 136.4559 110.5515 113.1562 136.2923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 48 51 51 51 52 52 25 25 24 24 8 8 8 12 12 12 16 16 16 7 7 7 12 12 12 16 16 16 7 7 7 8 8 8 16 16 16 7 7 7 8 8 8 12 12 12 6 6 6 11 11 11 26 26 26 6 6 6 9 9 9 26 26 26 1 1 1 6 6 6 17 17 17 1 1 1 6 6 6 10 10 10 7 7 7 18 18 18 20 20 20 7 7 7 14 14 14 20 20 20 7 7 14 14 18 18 8 8 8 19 19 19 27 27 27 8 8 8 13 13 13 27 27 27 2 2 2 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 8 8 8 40 40 40 41 41 41 17 17 49 49 50 50 21 21 24 24 21 21 23 23 22 22 53 53 1 1 1 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 8 8 8 11 11 11 20 20 24 24 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 10 17 7 13 28 4 9 22 54 23 55 9 11 26 9 11 26 9 11 26 1 10 17 1 10 17 1 10 17 15 29 30 15 29 30 15 29 30 37 38 39 37 38 39 37 38 39 14 18 20 14 18 20 14 18 20 2 13 28 2 13 28 2 13 28 13 19 27 13 19 27 13 19 27 21 40 41 21 40 41 21 40 41 15 33 34 15 33 34 15 33 34 42 43 44 42 43 44 42 43 44 3 4 3 4 3 4 11 31 32 11 31 32 11 31 32 45 46 47 45 46 47 45 46 47 10 31 32 10 31 32 10 31 32 14 35 36 14 35 36 14 35 36 12 35 36 12 35 36 12 35 36 22 49 50 22 49 50 22 49 50 23 24 23 24 23 24 25 53 25 53 5 54 5 54 5 55 5 55 -166.7262 -47.8128 73.9266 74.746 -164.7699 -47.7979 1.0362 177.2514 -0.0831 -179.88 0.0465 -179.9853 -170.273 55.7193 -57.0108 -53.9589 172.0334 59.3032 68.034 -65.9737 -178.7039 60.8832 -55.4974 173.3028 -55.8862 -172.2668 56.5334 -176.4176 67.2018 -63.998 54.572 -67.5897 177.3286 170.6389 48.4773 -66.6044 -68.6129 169.2255 54.1438 -72.9218 47.1598 167.6043 167.1885 -72.7299 47.7146 48.0965 168.1781 -71.3774 53.69 173.3125 -70.3095 -173.2353 -53.6128 62.7653 -59.4056 60.2169 176.595 59.2027 -57.5814 -179.5235 -74.4364 168.7794 46.8374 171.7474 54.9633 -66.9788 -55.1283 67.5024 -172.1771 57.3117 179.9424 -59.7371 -171.2147 -48.584 71.7365 -163.7443 72.527 -40.3309 85.2538 -38.475 -151.3328 -45.2828 -169.0115 78.1306 -53.2907 -175.5452 68.507 -174.3088 63.4367 -52.5111 71.4696 -50.785 -166.7327 -54.8152 65.3161 -174.3664 65.5131 -174.3557 -54.0382 -175.9933 -55.8621 64.4554 121.9287 -62.4016 -1.2736 174.3961 -117.9754 57.6942 -57.0873 65.3834 -177.1622 178.4293 -59.1 58.3544 60.0692 -177.4601 -60.0058 -175.0914 -55.1523 65.9154 -51.9578 67.9813 -170.9511 65.407 -174.6539 -53.5863 -66.8625 170.2518 53.5991 56.827 -66.0587 177.2886 178.3408 55.4551 -61.1976 -56.6994 -178.4216 65.336 64.9611 -56.7612 -173.0035 -179.2405 59.0373 -57.2051 55.66 177.5169 -66.7493 178.0601 -60.083 55.6508 -65.7695 56.0874 171.8213 -175.4186 61.8044 -54.1418 -51.8546 -174.6316 69.4222 61.5561 -61.2209 -177.1671 77.0609 -102.9466 -160.2264 19.766 -44.2626 135.7298 179.9384 -0.0141 -0.0553 179.9921 -179.9075 -0.1783 0.0861 179.8152 0.0048 -179.9529 179.9552 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 19552 LenP2D= 61320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.86D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00155 0.00234 0.00252 0.00343 0.00365 0.00424 0.00500 0.00604 0.00682 0.00719 0.00920 0.01205 0.01454 0.01835 0.01881 0.01961 0.01979 0.02027 0.02181 0.02249 0.02322 0.02386 0.02558 0.02896 0.03331 0.03613 0.03946 0.04119 0.04272 0.04306 0.04393 0.04482 0.04578 0.04702 0.04749 0.04801 0.04824 0.04886 0.05154 0.05195 0.05257 0.05307 0.05390 0.05414 0.05546 0.05612 0.05664 0.05695 0.05921 0.06008 0.06124 0.06677 0.06792 0.07140 0.07274 0.07961 0.08082 0.08162 0.08200 0.08275 0.08500 0.08696 0.09203 0.09335 0.09396 0.09900 0.11671 0.12101 0.12803 0.13032 0.13811 0.14273 0.14920 0.15090 0.15516 0.15827 0.15937 0.15976 0.15989 0.15999 0.16000 0.16007 0.16019 0.16026 0.16060 0.16099 0.16210 0.16429 0.16804 0.17316 0.18465 0.19950 0.20336 0.21758 0.22802 0.23010 0.23439 0.24220 0.24557 0.24782 0.25258 0.25847 0.26611 0.26773 0.27438 0.27990 0.28074 0.28276 0.28605 0.28822 0.28929 0.29268 0.29355 0.29653 0.30035 0.30288 0.31189 0.31398 0.31724 0.32180 0.32484 0.32603 0.32702 0.32762 0.32786 0.32803 0.32828 0.32900 0.32949 0.33070 0.33170 0.33400 0.33650 0.33857 0.33887 0.34001 0.34042 0.34132 0.34240 0.34453 0.35043 0.36441 0.36831 0.37031 0.37468 0.37733 0.38014 0.40228 0.42314 0.43930 0.47940 0.48154 0.49042 0.49729 0.50626 0.52169 0.54813 0.92166 RFO step: Lambda=-2.11895920D-08. 1 2 0.00072869 0.00000030 0.00000019 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A108 A109 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 2.83717 1.87138 2.77418 1.89241 2.63704 1.88423 2.38261 2.66483 2.65765 2.99346 3.02742 2.96273 2.93546 2.99650 2.95000 2.10098 2.96174 2.95999 2.94007 2.96785 2.89743 2.91777 2.92946 2.09120 2.89592 2.10169 2.91412 2.08743 2.09229 2.09275 2.09019 2.90891 2.08619 2.09580 2.09241 2.09185 2.08421 2.08060 2.08725 2.94568 2.08749 2.09652 2.08791 2.08360 2.08840 2.08885 2.09577 2.08589 2.85721 2.08678 2.08460 2.75343 2.61764 2.61207 2.05823 2.05325 2.05244 1.88214 1.88183 1.89295 1.85186 1.87842 1.89640 1.97003 1.89501 1.93165 1.89087 2.01669 1.98244 1.81242 2.02916 1.77656 1.80168 1.79934 1.88428 1.85496 1.97486 1.99167 1.94532 1.89452 1.91952 2.01474 1.88064 1.94595 1.80291 1.94296 1.97922 1.87892 1.89579 1.86918 1.89402 2.03061 1.84364 1.90226 1.90873 1.88760 1.88650 1.98603 1.89436 1.90706 1.90496 1.89888 1.86907 1.95752 1.91259 1.90796 1.90895 1.88983 1.88552 1.96194 1.91720 1.86885 1.93411 1.90301 1.87551 1.93397 1.90429 1.94429 1.90929 1.91570 1.85437 1.94093 1.96168 1.92197 1.86429 1.85219 1.91889 2.07434 1.90532 1.86905 1.90743 1.85787 1.83430 1.90201 1.96660 1.91961 1.89435 1.88909 1.89053 1.90932 1.94749 1.98367 1.85658 1.87616 1.88504 2.07240 1.98902 2.21746 1.94871 1.91932 1.92666 1.90318 1.90883 1.85464 2.21672 2.21779 1.84867 1.87487 2.20962 2.19867 1.93090 2.01522 2.33703 1.91847 2.01676 2.34795 3.13668 -1.05241 1.03659 0.94504 3.06591 -1.19392 0.00111 3.05009 0.00005 -3.13444 -0.00107 3.13794 -2.92193 0.95169 -0.99248 -0.87309 3.00054 1.05637 1.22462 -1.18494 -3.12911 1.13361 -0.89701 3.13728 -0.91614 -2.94677 1.08753 -2.98942 1.26314 -0.98575 0.89563 -1.22893 3.02166 2.93388 0.80931 -1.22328 -1.25051 2.90811 0.87552 -0.91809 1.17114 -2.96618 -3.02462 -0.93539 1.21047 1.18278 -3.01117 -0.86531 0.91512 2.96865 -1.28372 -2.97841 -0.92488 1.10593 -1.03542 1.01811 3.04893 1.06053 -1.02552 -3.07605 -1.34356 2.85358 0.80305 3.01123 0.92518 -1.12535 -1.04637 1.09773 -3.08999 0.93337 3.07747 -1.11026 -3.07733 -0.93323 1.16223 -2.82184 1.25856 -0.71868 1.49065 -0.71213 -2.68938 -0.77306 -2.97584 1.33010 -0.96844 -3.13066 1.12104 -3.04658 1.07439 -0.95710 1.26987 -0.89234 -2.92383 -0.89034 1.21341 -2.95862 1.17178 -3.00765 -0.89649 -3.05016 -0.94641 1.16475 2.52879 -0.71458 0.35650 -2.88687 -1.65859 1.38123 -0.98446 1.13913 -3.08072 3.10745 -1.05214 1.01119 1.06508 -3.09452 -1.03118 3.07131 -1.16232 0.97438 -1.04196 1.00760 -3.13889 0.98446 3.03401 -1.11248 -1.18323 2.97429 0.92354 1.01465 -1.11102 3.12142 3.06587 0.94020 -1.11054 -0.99484 -3.09804 1.14333 1.12384 -0.97936 -3.02118 -3.12539 1.05459 -0.98723 1.02900 3.12923 -1.12571 -3.10139 -1.00117 1.02708 -1.04052 1.05971 3.08796 3.04486 0.92981 -1.11102 -1.03654 3.13159 1.09076 0.93602 -1.17903 3.06332 1.11728 -2.01825 -3.04151 0.10614 -1.02025 2.12739 -3.13811 0.01047 -0.00154 -3.13615 3.13747 -0.01302 0.00091 3.13361 0.00163 -3.13670 3.13629 -0.00203 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 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0.00001 0.00000 -0.00001 0.00024 0.00024 0.00023 -0.00013 -0.00021 -0.00010 -0.00006 0.00008 0.00020 0.00011 -0.00006 -0.00005 -0.00003 -0.00003 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00008 0.00003 0.00009 0.00012 0.00007 0.00013 0.00005 0.00000 0.00006 0.00015 0.00011 0.00010 0.00014 0.00010 0.00009 0.00016 0.00011 0.00010 0.00084 0.00063 0.00057 0.00086 0.00065 0.00059 0.00082 0.00061 0.00056 -0.00003 0.00003 -0.00008 -0.00003 0.00002 -0.00009 -0.00001 0.00005 -0.00006 -0.00007 -0.00003 -0.00007 -0.00005 -0.00001 -0.00005 -0.00011 -0.00007 -0.00011 -0.00003 -0.00005 -0.00001 0.00006 0.00004 0.00008 0.00000 -0.00002 0.00002 0.00020 0.00018 0.00019 0.00013 0.00010 0.00011 0.00020 0.00017 0.00018 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00017 0.00014 0.00012 -0.00021 -0.00024 -0.00020 -0.00011 -0.00015 -0.00011 -0.00022 -0.00026 -0.00021 0.00010 0.00025 -0.00003 0.00012 0.00004 0.00019 -0.00016 -0.00022 -0.00020 -0.00021 -0.00026 -0.00024 -0.00019 -0.00024 -0.00022 -0.00059 -0.00060 -0.00061 -0.00058 -0.00058 -0.00060 -0.00061 -0.00062 -0.00064 0.00016 0.00023 0.00014 0.00010 0.00017 0.00008 0.00007 0.00014 0.00006 -0.00015 -0.00024 -0.00020 -0.00009 -0.00019 -0.00014 -0.00008 -0.00018 -0.00013 0.00000 0.00009 0.00010 -0.00002 0.00007 0.00009 0.00002 0.00011 0.00013 -0.00088 -0.00088 -0.00085 -0.00088 -0.00087 -0.00085 -0.00085 -0.00084 -0.00082 -0.00064 -0.00071 -0.00070 -0.00077 -0.00063 -0.00071 0.00015 0.00006 0.00021 0.00012 -0.00019 -0.00008 -0.00025 -0.00014 -0.00009 -0.00011 0.00000 -0.00003 2.83717 1.87141 2.77407 1.89240 2.63700 1.88423 2.38260 2.66485 2.65766 2.99350 3.02747 2.96268 2.93543 2.99639 2.95005 2.10097 2.96167 2.95998 2.94003 2.96794 2.89745 2.91780 2.92953 2.09119 2.89590 2.10171 2.91411 2.08744 2.09229 2.09275 2.09018 2.90896 2.08618 2.09580 2.09241 2.09186 2.08422 2.08062 2.08723 2.94568 2.08747 2.09653 2.08792 2.08360 2.08840 2.08885 2.09576 2.08590 2.85721 2.08679 2.08463 2.75344 2.61763 2.61207 2.05823 2.05325 2.05244 1.88213 1.88175 1.89297 1.85185 1.87842 1.89636 1.97001 1.89502 1.93163 1.89093 2.01666 1.98245 1.81238 2.02917 1.77661 1.80168 1.79942 1.88430 1.85493 1.97482 1.99165 1.94532 1.89460 1.91949 2.01482 1.88066 1.94590 1.80280 1.94297 1.97928 1.87890 1.89573 1.86917 1.89403 2.03057 1.84366 1.90230 1.90868 1.88758 1.88657 1.98601 1.89440 1.90702 1.90498 1.89886 1.86907 1.95747 1.91256 1.90793 1.90895 1.88990 1.88556 1.96190 1.91718 1.86886 1.93417 1.90298 1.87552 1.93393 1.90435 1.94422 1.90936 1.91572 1.85434 1.94102 1.96166 1.92202 1.86409 1.85233 1.91883 2.07432 1.90531 1.86903 1.90747 1.85788 1.83430 1.90199 1.96661 1.91963 1.89433 1.88909 1.89055 1.90935 1.94733 1.98371 1.85664 1.87614 1.88509 2.07246 1.98898 2.21745 1.94870 1.91925 1.92663 1.90322 1.90887 1.85465 2.21672 2.21779 1.84866 1.87487 2.20959 2.19870 1.93091 2.01522 2.33703 1.91848 2.01676 2.34794 3.13692 -1.05217 1.03682 0.94491 3.06570 -1.19402 0.00106 3.05017 0.00026 -3.13433 -0.00113 3.13790 -2.92196 0.95167 -0.99248 -0.87312 3.00051 1.05636 1.22462 -1.18493 -3.12908 1.13370 -0.89698 3.13737 -0.91602 -2.94670 1.08766 -2.98936 1.26314 -0.98569 0.89578 -1.22883 3.02176 2.93402 0.80941 -1.22319 -1.25036 2.90822 0.87562 -0.91726 1.17177 -2.96561 -3.02376 -0.93474 1.21107 1.18360 -3.01056 -0.86476 0.91509 2.96868 -1.28380 -2.97845 -0.92486 1.10584 -1.03543 1.01816 3.04886 1.06045 -1.02555 -3.07612 -1.34361 2.85357 0.80301 3.01112 0.92511 -1.12545 -1.04640 1.09768 -3.09001 0.93343 3.07751 -1.11018 -3.07733 -0.93325 1.16225 -2.82164 1.25874 -0.71850 1.49077 -0.71204 -2.68927 -0.77285 -2.97567 1.33029 -0.96840 -3.13065 1.12104 -3.04656 1.07437 -0.95713 1.27004 -0.89221 -2.92371 -0.89055 1.21317 -2.95882 1.17167 -3.00780 -0.89659 -3.05038 -0.94667 1.16454 2.52889 -0.71433 0.35647 -2.88675 -1.65855 1.38141 -0.98462 1.13891 -3.08092 3.10725 -1.05241 1.01095 1.06489 -3.09476 -1.03140 3.07072 -1.16291 0.97376 -1.04254 1.00702 -3.13949 0.98384 3.03339 -1.11312 -1.18307 2.97451 0.92368 1.01475 -1.11085 3.12150 3.06594 0.94034 -1.11049 -0.99498 -3.09828 1.14313 1.12375 -0.97955 -3.02133 -3.12547 1.05441 -0.98736 1.02899 3.12931 -1.12561 -3.10141 -1.00109 1.02717 -1.04050 1.05982 3.08809 3.04399 0.92894 -1.11187 -1.03742 3.13072 1.08991 0.93518 -1.17987 3.06250 1.11665 -2.01896 -3.04220 0.10537 -1.02088 2.12669 -3.13796 0.01053 -0.00133 -3.13603 3.13728 -0.01309 0.00065 3.13347 0.00154 -3.13681 3.13629 -0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.004523 0.000729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.986232e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 23 23 24 25 8 48 11 51 20 52 20 24 25 7 8 12 16 9 11 26 10 17 14 18 20 13 19 27 13 28 15 29 30 31 32 15 33 34 35 36 37 38 39 21 40 41 42 43 44 45 46 47 22 49 50 23 24 25 53 54 55 1.5014 0.9903 1.468 1.0014 1.3955 0.9971 1.2608 1.4102 1.4064 1.5841 1.602 1.5678 1.5534 1.5857 1.5611 1.1118 1.5673 1.5664 1.5558 1.5705 1.5333 1.544 1.5502 1.1066 1.5325 1.1122 1.5421 1.1046 1.1072 1.1074 1.1061 1.5393 1.104 1.1091 1.1073 1.107 1.1029 1.101 1.1045 1.5588 1.1047 1.1094 1.1049 1.1026 1.1051 1.1054 1.109 1.1038 1.512 1.1043 1.1031 1.4571 1.3852 1.3822 1.0892 1.0865 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A108 A109 8 11 20 24 7 7 7 8 8 12 6 6 6 9 9 11 1 1 1 6 6 10 7 7 7 14 14 18 8 8 8 13 13 19 2 2 2 7 7 13 6 6 6 15 15 29 10 10 10 11 11 31 9 9 9 15 15 33 12 12 12 14 14 35 6 6 6 37 37 38 8 8 8 21 21 40 9 9 9 42 42 43 10 10 10 45 45 46 3 3 4 17 17 17 22 22 49 21 21 23 22 22 25 5 5 22 5 5 23 1 2 3 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 48 51 52 25 8 12 16 12 16 16 9 11 26 11 26 26 6 10 17 10 17 17 14 18 20 18 20 20 13 19 27 19 27 27 7 13 28 13 28 28 15 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 37 38 39 38 39 39 21 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 4 9 9 22 49 50 49 50 50 23 24 24 25 53 53 22 54 54 23 55 55 107.8386 107.8208 108.4583 106.1038 107.6254 108.6555 112.8741 108.5759 110.6755 108.339 115.5476 113.5853 103.8437 116.262 101.7892 103.2289 103.0944 107.9615 106.2815 113.1511 114.1142 111.4587 108.5482 109.9802 115.4363 107.7527 111.4949 103.2991 111.3231 113.4008 107.6543 108.6207 107.096 108.5191 116.3453 105.6326 108.9914 109.3622 108.1516 108.0884 113.7912 108.5387 109.2663 109.146 108.7976 107.0896 112.1574 109.5832 109.3178 109.375 108.2792 108.0323 112.411 109.8477 107.0773 110.8162 109.0343 107.4585 110.8083 109.1079 111.3999 109.3943 109.7615 106.2478 111.2072 112.3962 110.1207 106.8157 106.1225 109.9443 118.8511 109.1671 107.0889 109.2877 106.4481 105.0977 108.9773 112.6781 109.9857 108.5382 108.2371 108.3194 109.3958 111.5827 113.6557 106.3742 107.4963 108.0046 118.7401 113.9622 127.0508 111.6528 109.9687 110.3892 109.0444 109.3681 106.2628 127.0088 127.0697 105.9207 107.4223 126.6018 125.9746 110.6326 115.4636 133.9021 109.9204 115.5518 134.5276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 48 48 51 51 51 52 52 25 25 24 24 8 8 8 12 12 12 16 16 16 7 7 7 12 12 12 16 16 16 7 7 7 8 8 8 16 16 16 7 7 7 8 8 8 12 12 12 6 6 6 11 11 11 26 26 26 6 6 6 9 9 9 26 26 26 1 1 1 6 6 6 17 17 17 1 1 1 6 6 6 10 10 10 7 7 7 18 18 18 20 20 20 7 7 7 14 14 14 20 20 20 7 7 14 14 18 18 8 8 8 19 19 19 27 27 27 8 8 8 13 13 13 27 27 27 2 2 2 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 8 8 8 40 40 40 41 41 41 17 17 49 49 50 50 21 21 24 24 21 21 23 23 22 22 53 1 1 1 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 8 8 8 11 11 11 20 20 24 24 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 10 17 7 13 28 4 9 22 54 23 55 9 11 26 9 11 26 9 11 26 1 10 17 1 10 17 1 10 17 15 29 30 15 29 30 15 29 30 37 38 39 37 38 39 37 38 39 14 18 20 14 18 20 14 18 20 2 13 28 2 13 28 2 13 28 13 19 27 13 19 27 13 19 27 21 40 41 21 40 41 21 40 41 15 33 34 15 33 34 15 33 34 42 43 44 42 43 44 42 43 44 3 4 3 4 3 4 11 31 32 11 31 32 11 31 32 45 46 47 45 46 47 45 46 47 10 31 32 10 31 32 10 31 32 14 35 36 14 35 36 14 35 36 12 35 36 12 35 36 12 35 36 22 49 50 22 49 50 22 49 50 23 24 23 24 23 24 25 53 25 53 5 54 5 54 5 55 5 179.7186 -60.2988 59.3922 54.147 175.6636 -68.4063 0.0638 174.7575 0.0031 -179.5902 -0.0612 179.7907 -167.4145 54.5281 -56.8647 -50.0242 171.9184 60.5256 70.1656 -67.8918 -179.2846 64.9513 -51.3951 179.7531 -52.4907 -168.8372 62.311 -171.2811 72.3725 -56.4793 51.316 -70.4127 173.1285 168.0988 46.3701 -70.0886 -71.649 166.6223 50.1636 -52.6029 67.1014 -169.9499 -173.298 -53.5936 69.3551 67.7682 -172.5275 -49.5787 52.4327 170.0914 -73.5516 -170.6504 -52.9917 63.3653 -59.3251 58.3336 174.6906 60.7636 -58.758 -176.2447 -76.9803 163.4982 46.0114 172.5307 53.0091 -64.4777 -59.9526 62.8953 -177.0437 53.4779 176.3258 -63.6132 -176.3182 -53.4703 66.5907 -161.6797 72.1102 -41.1775 85.4079 -40.8022 -154.0899 -44.2929 -170.503 76.2093 -55.4875 -179.3734 64.2311 -174.5563 61.5578 -54.8377 72.7584 -51.1275 -167.523 -51.0128 69.5231 -169.5162 67.1383 -172.3258 -51.3651 -174.7613 -54.2255 66.7353 144.8889 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.05507 0.01026 -0.01898 -0.08422 -0.00813 -0.00645 -0.00251 0.00392 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1.8849 0.5185 1.0200 2.2050 -156.4842 -138.6318 -157.2318 5.5867 1.7552 -7.8579 -5.7016 12.1508 -6.4492 5.5867 1.7552 -7.8579 118.2720 27.6413 -18.4550 -21.3948 19.5700 4.8197 3.9807 15.0985 -11.8734 -22.3224 -9316.8827 -2390.5620 -1171.9606 15.6510 82.5962 6.4129 -126.7583 79.1764 -104.2424 -1631.0419 -1710.7616 -554.3544 -37.0452 -49.5950 75.0871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:19,18,16,15,21,23,14,12,17,25,13,24,10,22,11,7,20,9,6,8,2,3,4,1,5/CRV:6.3,10.3,12.3,14.3,17.3,23.1/rA:55OOOO1OCCCCCCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s2s7;s6;s10s11;s9;s12s14;s6;s8;s9;s10;s3s4s9;s17;s21;s22;s5s22;s5s23;s7;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s1;s21;s21;s2;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4110398 0.1225290 0.1116750 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 19394 LenP2D= 60450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.55D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 299 299 300 300 301 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1154.13883565877 -1154.22526005109 -0.086424392312 -1154.61808748566 -0.392827434575 -1154.61364453048 0.004442955181 -1154.70476096344 -0.091116432957 -1154.71296252000 -0.008201556566 -1154.71355159292 -0.000589072917 -1154.71374606870 -0.000194475776 -1154.71375948360 -0.000013414906 -1154.71359809809 0.000161385510 -1154.71360608546 -0.000007987365 -1154.71360532372 0.000000761741 -1154.71360627685 -0.000000953132 -1154.71360633339 -0.000000056541 -1154.71360633499 -0.000000001602 -1154.71360633514 -0.000000000145 -1154.71360633521 -0.000000000071 -1154.71360633518 0.000000000026 -1154.71360634 18 1.150134018268e+03 -7.714190721357e+03 2.900175006873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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. 7.41576798e-01 2.03976841e-01 4.01290206e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 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 1 0.013703503 0.000451498 0.019942036 -0.002679894 -0.003001196 -0.028283938 0.000457850 0.027447435 0.005536891 0.013943468 -0.040589941 -0.051296084 -0.004295338 0.000441240 0.001293554 -0.005777856 -0.002464030 0.003960809 -0.000741643 -0.010605516 0.015018241 -0.000271761 0.002838015 -0.000706087 0.005158056 0.006113468 -0.000312401 -0.000292180 0.002666069 -0.011570171 0.003287727 -0.010696079 0.009128278 -0.003649628 0.000399687 0.009002604 0.006056965 -0.003869990 0.001174848 0.003702816 0.006555807 0.001607902 -0.003508850 0.010564078 -0.001261359 -0.002533498 0.002376052 -0.014478610 0.001717357 0.005346839 0.001217062 0.006994946 -0.007482203 -0.002217412 -0.005239170 0.001304745 -0.005396607 -0.006280808 0.026531376 0.037542900 0.004506079 -0.003201118 -0.014131681 -0.001179715 0.001133327 -0.004465307 0.001086744 -0.008051439 -0.000152158 -0.003739062 0.005848232 0.000997818 -0.007715353 0.000210916 0.001062603 0.001327852 0.004973329 -0.012133880 0.000941157 -0.004189887 0.008321235 -0.004337617 -0.001461311 0.006189462 0.000852513 0.000929869 -0.003773014 0.002436862 0.002772461 -0.001650246 -0.000582907 0.000851809 0.001948348 0.000505007 0.002341726 -0.000067839 -0.000357076 -0.001708023 -0.000289791 -0.001160729 -0.003249257 -0.000579420 -0.000090160 -0.000377813 0.001429438 0.001237722 -0.001523886 0.005208190 0.001968216 0.003913131 -0.000248637 -0.001119861 0.001547087 0.001646696 0.003381679 0.005129793 0.003216407 -0.000972811 -0.005146863 -0.002378801 -0.000334568 -0.001595105 -0.002836604 -0.003043305 -0.001956193 0.005350089 0.001553624 -0.001061888 -0.002363114 0.002994992 0.005646342 -0.000099806 0.002445687 -0.004295498 -0.002336989 0.000264692 -0.004391289 0.008171249 -0.003745124 -0.001235648 0.001554180 -0.007331979 -0.009767021 0.002397542 -0.000993966 0.005080050 0.001477290 -0.010097980 -0.007046479 0.005779958 0.001270717 0.003611641 0.002046414 0.000528410 -0.005645443 0.000620550 0.006854435 0.010453254 0.000320364 -0.001213898 -0.016958957 -0.002503991 -0.005892339 0.014092799 0.002370987 0.051296084 0.008772743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.73809706041 -1154.73813468869 -0.000037628282 -1154.73813475909 -0.000000070394 -1154.73813481598 -0.000000056895 -1154.73813486759 -0.000000051603 -1154.73813487310 -0.000000005513 -1154.73813487328 -0.000000000183 -1154.73813487338 -0.000000000098 -1154.73813487 8 1.149033885735e+03 -7.619507837562e+03 2.853432782262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826615 -18.823048 -18.783902 -18.752077 -18.720349 -10.052797 -9.954415 -9.949136 -9.943316 -9.941529 -9.933360 -9.913301 -9.912566 -9.903988 -9.903505 -9.902662 -9.902098 -9.895098 -9.894740 -9.894441 -9.887044 -9.886537 -9.878798 -9.877839 -9.872301 -1.036261 -1.009320 -0.950896 -0.920086 -0.893939 -0.776852 -0.748569 -0.734624 -0.713009 -0.692729 -0.682326 -0.672298 -0.649012 -0.619703 -0.612593 -0.611336 -0.599639 -0.569981 -0.541896 -0.538000 -0.524898 -0.511679 -0.506355 -0.494481 -0.475718 -0.460695 -0.454853 -0.439937 -0.431274 -0.428989 -0.421661 -0.412387 -0.405560 -0.400220 -0.394165 -0.389103 -0.387940 -0.380268 -0.374160 -0.367109 -0.362258 -0.359472 -0.353363 -0.349982 -0.344995 -0.341757 -0.340814 -0.333534 -0.329005 -0.325526 -0.322517 -0.314926 -0.311593 -0.309355 -0.300383 -0.296334 -0.292817 -0.292056 -0.284738 -0.279907 -0.273665 -0.269463 -0.260690 -0.251231 -0.245696 -0.236528 -0.228493 -0.212077 -0.201037 -0.188266 -0.070199 -0.028946 0.022399 0.024458 0.039261 0.064213 0.072739 0.077978 0.084020 0.090623 0.093515 0.097946 0.103301 0.106586 0.110297 0.112771 0.117537 0.119909 0.125218 0.126356 0.129098 0.132690 0.138879 0.140375 0.142579 0.149962 0.156160 0.159305 0.162328 0.164742 0.166283 0.169537 0.171105 0.177166 0.177353 0.179402 0.186201 0.192631 0.199751 0.201665 0.206932 0.212898 0.215216 0.218761 0.224608 0.229100 0.233591 0.238049 0.241292 0.245281 0.248869 0.253727 0.259072 0.260926 0.271014 0.273912 0.277473 0.287633 0.290575 0.291495 0.300136 0.307333 0.312570 0.318204 0.323571 0.328827 0.332683 0.341079 0.343446 0.344151 0.359587 0.361027 0.365776 0.370228 0.376330 0.380803 0.388102 0.394503 0.399174 0.404045 0.407330 0.410009 0.415012 0.423016 0.435487 0.438012 0.443778 0.454104 0.454955 0.459372 0.465753 0.470881 0.475213 0.487047 0.489384 0.493096 0.512063 0.521925 0.525431 0.532715 0.535579 0.543051 0.559112 0.565533 0.582649 0.595191 0.605928 0.609076 0.614784 0.626435 0.631473 0.642771 0.663048 0.669925 0.671500 0.695551 0.708196 0.711939 0.716293 0.727442 0.749557 0.778499 0.791083 0.803167 0.823899 0.834101 0.836436 0.845193 0.855299 0.863460 0.865877 0.878225 0.893508 0.911685 0.920499 0.939517 0.942280 0.946028 0.960190 0.975392 0.982086 0.996998 1.011374 1.014366 1.017354 1.026239 1.041131 1.044830 1.059945 1.065272 1.082588 1.091233 1.103050 1.111241 1.117101 1.124974 1.138975 1.153567 1.160565 1.164741 1.168029 1.176923 1.201081 1.207165 1.209711 1.218568 1.234197 1.240973 1.263553 1.280932 1.292248 1.302209 1.305337 1.323809 1.356425 1.368332 1.373506 1.408373 1.420506 1.435774 1.460382 1.494518 1.524447 1.554296 1.590345 1.680890 1.685922 1.744369 1.798885 1.859803 22.364392 22.419747 22.469933 22.487332 22.579751 22.597262 22.610569 22.620994 22.632648 22.644724 22.670079 22.684723 22.692218 22.702386 22.712095 22.718926 22.726687 22.737587 22.763668 22.797686 41.461503 41.474667 41.549378 41.572325 41.603491 29.115570 29.116550 29.116325 29.117598 29.117452 15.956359 15.960986 15.956750 15.955694 15.958301 15.959180 15.959204 15.955186 15.954639 15.956736 15.956374 15.955733 15.955921 15.957433 15.956673 15.957211 15.956270 15.955384 15.956306 15.954796 2.499567 2.500149 2.841210 2.462020 2.499514 1.388891 1.552073 1.573669 1.374245 1.578714 1.419082 1.698185 1.549958 1.505973 1.546981 1.431862 1.575401 1.446811 1.431823 1.475812 1.606668 1.403102 1.573994 1.399904 1.442746 1.358176 1.804839 1.353204 1.522253 1.150504 1.385015 1.192088 1.282147 1.235759 1.418317 1.356024 1.213136 1.630077 1.465371 1.232447 1.252532 1.439010 1.280565 1.378004 1.227453 1.276450 1.181899 1.496942 1.266346 1.283810 1.535734 1.386706 1.515918 1.837831 1.370956 1.490179 2.215780 1.451458 1.342864 1.421890 1.419680 1.916415 1.572576 1.630996 1.805022 1.670352 2.140615 2.086593 1.346661 2.179361 2.286394 1.802902 1.544155 1.538673 1.400800 1.405827 1.349905 1.576862 1.215892 1.446071 1.381624 1.360730 1.405587 1.572301 1.240744 1.345673 1.233369 1.308775 1.495774 1.402298 1.465284 1.202399 1.367859 1.415101 1.308502 1.476758 1.173745 1.330945 1.325258 1.483679 1.337027 1.315354 1.502989 1.332729 1.292739 1.299903 1.425792 1.469398 1.416257 1.382174 1.550373 1.552538 1.612779 1.381641 1.596032 1.545243 1.629337 1.540144 1.454050 1.200749 1.581937 1.665440 1.660461 1.650106 1.533923 1.587033 1.513548 1.728131 1.702867 1.726807 1.451168 1.581473 1.759020 1.760000 1.658435 1.720700 1.811285 1.703948 1.730294 1.780390 1.931754 2.125438 1.921129 1.890717 1.856491 2.036002 1.854326 1.789700 2.216353 2.235328 1.941030 2.131564 2.249248 2.233578 2.177459 2.075332 2.052001 2.132911 2.384344 2.570696 2.346705 2.023699 2.331948 2.122249 2.152026 2.234361 2.137177 2.043317 2.191478 2.106924 2.123454 2.033400 2.179965 2.108565 1.994591 2.213856 1.993760 2.164995 2.212981 2.120887 2.309798 2.422764 2.659424 2.225991 2.417502 2.350109 2.196753 2.330276 2.203805 2.404384 2.392844 2.540710 2.423900 2.880434 2.542563 2.717226 2.652074 2.696294 2.777513 2.800865 2.659431 2.577354 2.650056 2.835421 2.968012 3.081873 2.908293 2.790330 2.845867 2.794408 2.965192 2.955721 2.903109 3.014426 2.841876 2.882221 2.989631 2.868306 2.822188 2.871307 2.910413 2.883037 2.731867 2.911463 2.831363 2.771086 2.779027 2.801854 2.675160 2.786533 2.864081 2.871553 2.709382 2.853794 2.865323 2.795036 3.005533 2.982578 2.872678 2.828429 2.922646 2.865852 2.891413 2.844827 2.912342 2.851026 2.883058 3.100936 3.189059 2.971011 3.076205 3.101975 3.531877 3.270139 3.289500 5.009639 4.806007 5.113706 5.052622 5.177943 57.404665 57.406633 57.402304 57.409453 57.415899 57.405944 57.405688 57.406567 57.405609 57.399432 57.400866 57.387474 57.397307 57.381744 57.390507 57.388839 57.390097 57.386209 57.403343 57.406738 105.851383 105.848742 105.841259 105.844876 105.844077 1.149033885735D+03 PT21354S Tue Jan 9 22:36:35 2018 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13227 0.85948 0.93499 0.93102 1.26830 1.12947 1.06852 0.48421 0.33597 0.33938 1.13223 0.85957 0.93232 0.91587 1.17969 1.29217 1.00715 0.39345 0.48813 0.27101 1.13231 0.85939 0.94894 0.88761 1.25659 1.06071 1.14967 0.50498 0.26177 0.35525 1.13239 0.85926 0.96313 0.85145 1.04590 1.26212 1.11969 0.37718 0.41651 0.23634 1.13240 0.85930 0.96152 0.87092 1.20534 1.01116 1.20750 0.34024 0.15924 0.44934 1.17434 0.81375 0.71488 0.59167 0.84491 0.86124 0.87551 -0.04593 -0.06360 -0.10274 1.17430 0.81387 0.71081 0.66769 0.84873 0.86200 0.91240 -0.05751 0.02030 0.19302 1.17451 0.81370 0.73440 0.56704 0.89057 0.88362 0.71960 -0.01855 0.01072 -0.07990 1.17431 0.81382 0.72303 0.53883 0.88065 0.89041 0.83060 -0.03404 -0.01101 -0.03772 1.17427 0.81405 0.71754 0.57976 0.86517 0.86004 0.91141 -0.00330 0.00871 0.19064 1.17441 0.81394 0.73351 0.61737 0.93631 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41.54938 41.57233 41.60349 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13235 0.85942 0.93969 0.94313 1.19902 1.19661 1.03885 0.43502 0.41281 0.33547 1.13230 0.85950 0.93698 0.92602 1.23048 1.22600 0.99680 0.44415 0.42968 0.29154 1.13237 0.85934 0.95490 0.89279 1.21898 1.07839 1.14750 0.46285 0.30094 0.35433 1.13247 0.85921 0.96521 0.87292 1.08219 1.21563 1.09642 0.40618 0.41933 0.24077 1.13241 0.85929 0.96148 0.87767 1.18901 1.03976 1.18592 0.32997 0.20906 0.42013 1.17441 0.81377 0.71350 0.62188 0.83546 0.85033 0.86479 -0.04238 -0.06434 -0.08202 1.17434 0.81386 0.71063 0.68719 0.83317 0.85860 0.91506 -0.04199 0.03476 0.15965 1.17459 0.81370 0.73311 0.60060 0.87893 0.88062 0.69850 0.00174 -0.01027 -0.06165 1.17438 0.81382 0.72075 0.56450 0.86660 0.87644 0.82915 -0.00719 -0.01253 -0.02329 1.17430 0.81405 0.71889 0.58176 0.86377 0.84995 0.91185 0.00007 0.01277 0.18142 1.17443 0.81392 0.73077 0.62643 0.93282 0.88762 0.72065 0.17807 0.10780 -0.00155 1.17427 0.81411 0.71785 0.66738 0.88296 0.87595 0.90570 0.14751 0.10525 0.21117 1.17427 0.81405 0.72207 0.65084 0.85654 0.88944 0.92471 0.06925 0.16487 0.21122 1.17429 0.81413 0.72099 0.66297 0.90359 0.88584 0.87149 0.14071 0.10664 0.15188 1.17426 0.81417 0.71888 0.64925 0.85312 0.88803 0.92407 0.06301 0.15332 0.21124 1.17421 0.81416 0.71707 0.76448 0.91393 0.91585 0.89067 0.21842 0.25450 0.18494 1.17430 0.81401 0.71956 0.69669 0.86333 0.92410 0.86826 0.09277 0.21570 0.16541 1.17426 0.81419 0.72350 0.73938 0.86752 0.90598 0.92808 0.16479 0.20450 0.24066 1.17424 0.81425 0.72012 0.73017 0.90426 0.89622 0.90741 0.20598 0.20097 0.23836 1.17474 0.81367 0.80965 0.30033 0.70390 0.77289 0.92178 0.17938 0.07424 0.11226 1.17422 0.81411 0.71641 0.71739 0.86276 0.93502 0.88738 0.07438 0.24501 0.14220 1.17437 0.81405 0.75250 0.38628 0.91404 0.87282 0.81112 -0.18436 -0.16919 0.18119 1.17433 0.81415 0.74897 0.52800 0.90729 0.90679 0.82337 0.07474 0.17773 0.25356 1.17442 0.81413 0.76030 0.54857 0.78444 0.90469 0.86715 0.08167 0.19333 0.24361 1.17446 0.81420 0.77240 0.46046 0.93774 0.76413 0.84094 0.10604 0.08034 0.22424 0.50916 0.26448 0.51496 0.22711 0.52109 0.28296 0.51027 0.22852 0.51774 0.29706 0.51188 0.28335 0.51239 0.27102 0.51327 0.26433 0.51283 0.29077 0.51428 0.28924 0.51546 0.26122 0.51772 0.25030 0.50831 0.22736 0.51585 0.28278 0.51596 0.25192 0.51298 0.28672 0.50914 0.25895 0.51144 0.24837 0.50984 0.26068 0.50981 0.25739 0.51183 0.28871 0.51416 0.25374 0.48924 0.18248 0.51543 0.26313 0.51444 0.23746 0.46648 0.15912 0.47090 0.14736 0.51167 0.23071 0.51285 0.21492 0.51130 0.22969 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 O O O O O 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 H -0.492377 -0.473446 -0.402387 -0.290345 -0.204703 0.314618 -0.145282 0.290123 0.197365 -0.108818 -0.170965 -0.502143 -0.477254 -0.432532 -0.449362 -0.848239 -0.534137 -0.762848 -0.791966 0.137167 -0.568863 0.447176 -0.408956 -0.372312 -0.174949 0.226353 0.257938 0.195944 0.261210 0.185201 0.204769 0.216588 0.222392 0.196397 0.196479 0.223320 0.231988 0.264335 0.201367 0.232119 0.200300 0.231911 0.240186 0.229479 0.232797 0.199461 0.232096 0.328280 0.221436 0.248094 0.374400 0.381742 0.257624 0.272224 0.259005 0.00000 7.56348076e-01 5.62384789e-01 7.12630615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9224 1.4294 1.8113 3.0033 -151.5225 -141.6516 -158.7053 5.5620 -0.3051 -7.0005 -0.8960 8.9748 -8.0788 5.5620 -0.3051 -7.0005 146.2460 32.9939 -2.0157 -20.9716 47.4110 5.1058 -1.6081 21.1161 -5.0050 -37.8253 -9939.2648 -2317.5008 -1243.3884 -210.3806 -110.3555 -102.2189 -109.1844 69.0013 -115.2396 -1746.4094 -1808.7146 -557.5669 -41.4620 -57.0856 51.9102 0 -1154.7381349 9.905E-9 1.191E-5 -0.6661679,6.6725606,-6.0063927,4.1352065,-0.2268021,-5.2046908 C01 [X(C20H30O5)] 0.7563481 0.5623848 0.7126306 @ -0.000002195 0.000008774 0.000003837 -0.000005756 -0.000006101 0.000017883 -0.000008371 -0.000008316 -0.000001857 -0.000014573 -0.000009434 -0.000011088 -0.000012848 0.000003326 0.000020846 -0.000010741 0.000029001 -0.000009418 0.000039561 0.000014042 0.000007115 0.000001505 -0.000014931 -0.000001176 -0.000068246 -0.000002978 0.000005171 -0.000004077 0.000032919 0.000008974 -0.000011924 -0.000020220 -0.000043176 0.000010320 -0.000016720 -0.000006705 0.000015614 -0.000005969 -0.000005525 0.000020260 -0.000005465 -0.000014444 -0.000000884 0.000001459 0.000006019 -0.000006080 0.000014991 0.000025868 0.000006469 0.000009195 0.000008013 0.000025693 -0.000014309 -0.000013883 -0.000019773 -0.000019357 -0.000003420 0.000038595 0.000010144 -0.000011273 -0.000005434 0.000001310 0.000006451 -0.000001730 -0.000005201 0.000011864 -0.000005564 0.000013725 0.000008061 0.000005832 0.000012267 0.000006533 0.000008197 0.000005694 0.000009841 -0.000005585 -0.000004247 -0.000006895 -0.000004939 0.000001423 0.000006010 0.000004925 0.000001073 -0.000001038 0.000006438 0.000000219 0.000001648 0.000004404 0.000001611 -0.000003721 -0.000004299 0.000002467 0.000001538 -0.000010570 0.000002000 -0.000000544 0.000005941 -0.000008805 -0.000011734 0.000004052 -0.000004461 -0.000005622 0.000006316 0.000002318 -0.000007081 -0.000000507 -0.000001250 -0.000005383 0.000009196 -0.000010942 -0.000014573 -0.000001510 0.000000893 -0.000006292 0.000005268 -0.000008824 -0.000002653 0.000007610 -0.000002813 0.000001893 0.000000344 0.000002543 0.000008588 -0.000000536 -0.000005855 -0.000006207 -0.000002901 -0.000009167 -0.000009649 0.000000521 -0.000005599 -0.000010965 -0.000009824 0.000004298 0.000002087 0.000007380 0.000007859 0.000003351 -0.000007178 0.000002658 0.000002834 -0.000004032 -0.000008532 0.000005459 0.000004253 -0.000004169 0.000007010 -0.000002935 0.000004451 0.000003067 -0.000010256 -0.000001501 0.000004918 -0.000001661 -0.000005974 -0.000006734 0.000008250 0.000004833 0.000004833 -0.000004564 0.000005726 0.000005930 0.000002550 0.000009922 0.000015415 320.2109999999998 AuxInfo=1/0/N:19,18,16,15,21,23,14,12,17,25,13,24,10,22,11,7,20,9,6,8,2,3,4,1,5/CRV:6.3,10.3,12.3,14.3,17.3,23.1/rA:55OOOO1OCCCCCCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s2s7;s6;s10s11;s9;s12s14;s6;s8;s9;s10;s3s4s9;s17;s21;s22;s5s22;s5s23;s7;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s1;s21;s21;s2;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000237620 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H30O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:19,18,16,15,21,23,14,12,17,25,13,24,10,22,11,7,20,9,6,8,2,3,4,1,5/CRV:6.3,10.3,12.3,14.3,17.3,23.1/rA:55OOOO1OCCCCCCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s2s7;s6;s10s11;s9;s12s14;s6;s8;s9;s10;s3s4s9;s17;s21;s22;s5s22;s5s23;s7;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s1;s21;s21;s2;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-742.inp" -scrdir="/scratch/" chk=000237620-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 000237620 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 16 16 16 16 16 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 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 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 (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| 0.000848 0.000128 0.076248 0.023274 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.255305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2462.3030384151 310 720 310 95 95 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 55 55 55 1.00e+00 60 F C20H30O5 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 0 320.2109999999998 AuxInfo=1/0/N:19,18,16,15,21,23,14,12,17,25,13,24,10,22,11,7,20,9,6,8,2,3,4,1,5/CRV:6.3,10.3,12.3,14.3,17.3,23.1/rA:55OOOO1OCCCCCCCCCCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s8;s2s7;s6;s10s11;s9;s12s14;s6;s8;s9;s10;s3s4s9;s17;s21;s22;s5s22;s5s23;s7;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s1;s21;s21;s2;s3;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4110398 0.1225290 0.1116750 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 111300 LenC2= 19394 LenP2D= 60450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.55D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 293 294 296 296 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1154.17768111675 -1154.34404804795 -0.166366931199 -1154.54415258873 -0.200104540783 -1151.68586410715 2.858288481581 -1154.48928750707 -2.803423399915 -1154.61951044467 -0.130222937606 -1154.71039667187 -0.090886227201 -1154.73577347006 -0.025376798186 -1154.73689725290 -0.001123782843 -1154.73741879357 -0.000521540663 -1154.73743098937 -0.000012195799 -1154.73798763519 -0.000556645829 -1154.73799435680 -0.000006721608 -1154.73799046139 0.000003895409 -1154.73799536717 -0.000004905779 -1154.73799554055 -0.000000173376 -1154.73799554613 -0.000000005582 -1154.73799554658 -0.000000000446 -1154.73799554656 0.000000000021 -1154.73799554663 -0.000000000074 -1154.73799555 20 1.149034562195e+03 -7.619508534313e+03 2.853432938156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523232 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= 770000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 2.63D+02 6.29D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 8.30D+01 3.20D+00. 165 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 4.53D-01 1.05D-01. 165 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.44D-04 1.53D-03. 85 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 3.29D-08 1.75D-05. 5 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.51D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.94D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 752 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.603 6.162 220.596 -0.920 -5.693 176.520 392.687 19.415 385.922 -5.023 -21.912 337.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13049.300S Tue Jan 9 23:31:19 2018 -18.82662 -18.82305 -18.78390 -18.75210 -18.72032 -10.05280 -9.95441 -9.94913 -9.94332 -9.94153 -9.93334 -9.91327 -9.91257 -9.90399 -9.90351 -9.90266 -9.90209 -9.89510 -9.89474 -9.89444 -9.88704 -9.88653 -9.87878 -9.87782 -9.87230 -1.03626 -1.00932 -0.95089 -0.92010 -0.89393 -0.77685 -0.74857 -0.73462 -0.71300 -0.69273 -0.68233 -0.67230 -0.64901 -0.61970 -0.61260 -0.61134 -0.59963 -0.56998 -0.54189 -0.53800 -0.52490 -0.51168 -0.50636 -0.49449 -0.47572 -0.46070 -0.45485 -0.43994 -0.43127 -0.42899 -0.42165 -0.41238 -0.40556 -0.40022 -0.39416 -0.38910 -0.38794 -0.38026 -0.37416 -0.36710 -0.36225 -0.35947 -0.35336 -0.34998 -0.34499 -0.34175 -0.34081 -0.33353 -0.32900 -0.32553 -0.32252 -0.31493 -0.31159 -0.30935 -0.30039 -0.29634 -0.29282 -0.29206 -0.28474 -0.27991 -0.27367 -0.26946 -0.26069 -0.25123 -0.24570 -0.23653 -0.22849 -0.21209 -0.20104 -0.18825 -0.07020 -0.02895 0.02240 0.02446 0.03925 0.06421 0.07275 0.07798 0.08402 0.09061 0.09352 0.09795 0.10331 0.10657 0.11031 0.11277 0.11754 0.11991 0.12522 0.12636 0.12910 0.13269 0.13889 0.14037 0.14258 0.14997 0.15616 0.15931 0.16232 0.16474 0.16629 0.16953 0.17111 0.17717 0.17736 0.17940 0.18621 0.19264 0.19976 0.20166 0.20694 0.21291 0.21521 0.21876 0.22461 0.22911 0.23359 0.23804 0.24130 0.24528 0.24887 0.25373 0.25907 0.26093 0.27101 0.27392 0.27748 0.28763 0.29057 0.29149 0.30014 0.30733 0.31257 0.31821 0.32358 0.32883 0.33269 0.34108 0.34345 0.34417 0.35962 0.36103 0.36578 0.37023 0.37632 0.38080 0.38811 0.39450 0.39918 0.40404 0.40733 0.40998 0.41502 0.42301 0.43549 0.43800 0.44378 0.45409 0.45496 0.45937 0.46575 0.47088 0.47521 0.48704 0.48940 0.49309 0.51207 0.52194 0.52546 0.53271 0.53561 0.54310 0.55913 0.56562 0.58264 0.59520 0.60592 0.60908 0.61480 0.62646 0.63147 0.64278 0.66305 0.66993 0.67152 0.69555 0.70821 0.71194 0.71631 0.72745 0.74957 0.77850 0.79108 0.80318 0.82391 0.83412 0.83644 0.84520 0.85532 0.86346 0.86591 0.87822 0.89353 0.91174 0.92051 0.93951 0.94228 0.94604 0.96020 0.97539 0.98209 0.99702 1.01140 1.01437 1.01735 1.02624 1.04114 1.04483 1.05997 1.06527 1.08260 1.09125 1.10305 1.11125 1.11711 1.12499 1.13897 1.15358 1.16057 1.16474 1.16803 1.17693 1.20109 1.20717 1.20972 1.21858 1.23418 1.24099 1.26354 1.28091 1.29225 1.30222 1.30533 1.32380 1.35642 1.36834 1.37351 1.40839 1.42050 1.43579 1.46036 1.49449 1.52444 1.55431 1.59033 1.68089 1.68593 1.74437 1.79888 1.85982 22.36439 22.41975 22.46993 22.48734 22.57975 22.59727 22.61058 22.62100 22.63266 22.64473 22.67008 22.68473 22.69222 22.70239 22.71210 22.71893 22.72669 22.73759 22.76367 22.79770 41.46150 41.47467 41.54938 41.57232 41.60351 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 O O O O O 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 H -0.492349 -0.473602 -0.402420 -0.290308 -0.204694 0.315857 -0.147411 0.289940 0.198177 -0.109350 -0.170087 -0.501397 -0.476997 -0.432864 -0.449755 -0.848371 -0.534167 -0.762877 -0.791760 0.137094 -0.568807 0.447090 -0.408895 -0.372294 -0.174957 0.226641 0.257986 0.195862 0.261076 0.185076 0.204659 0.216524 0.222378 0.196464 0.196539 0.223421 0.231998 0.264279 0.201328 0.232150 0.200245 0.231909 0.240208 0.229468 0.232780 0.199427 0.232041 0.328279 0.221421 0.248090 0.374368 0.381750 0.257621 0.272217 0.259003 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 O O O O O C C C C C C C C C C C C C C C C C C C C -0.164070 -0.099234 -0.020669 -0.290308 -0.204694 0.315857 0.079229 0.289940 0.198177 0.148635 0.025775 -0.055245 -0.055814 -0.014022 -0.029795 -0.150765 -0.101772 -0.061292 -0.127512 0.137094 -0.099297 0.447090 -0.151275 -0.100078 0.084046 0.00000 -7.63464276e-01 -5.88382034e-01 6.83638333e-01 2.64603108e+02 6.16205680e+00 2.20595975e+02 -9.19804495e-01 -5.69314806e+00 1.76519997e+02 -13.9918 -5.2181 -0.0004 0.0002 0.0004 4.8010 15.6526 28.3840 35.1528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4627 28.1011 34.2136 39.2537 78.8945 93.3961 97.6461 123.4011 155.8633 165.4681 178.5615 188.3458 206.5123 217.9022 241.5510 246.5690 257.7674 260.1593 264.5714 279.5208 284.1836 286.2760 309.2592 311.4186 321.3152 330.2106 346.7832 352.3974 356.1356 391.8130 400.6440 412.3917 457.0680 471.4820 482.4362 521.4469 535.8947 557.4889 587.7669 594.3193 607.5786 629.7225 633.7187 663.9609 691.7728 701.2338 716.0119 723.7947 731.3406 741.6813 756.2802 771.7877 778.6586 812.1499 848.6810 856.1546 857.0885 860.9304 875.9761 891.6703 909.4467 922.8002 926.4289 937.8604 960.2375 967.9550 985.0178 988.8282 1004.2787 1009.2256 1023.6475 1026.2275 1038.5681 1041.8593 1046.4593 1052.2578 1074.0321 1084.6833 1087.4947 1091.0522 1101.1837 1126.7610 1138.0577 1152.6244 1161.2502 1169.5074 1175.2159 1190.4879 1200.0418 1222.4194 1227.8665 1241.4234 1242.8097 1256.8757 1259.0387 1273.6951 1282.3348 1287.1350 1290.0249 1305.4399 1316.1064 1329.1046 1336.5174 1337.9639 1345.0907 1349.7614 1354.7827 1358.9470 1367.2852 1383.7469 1384.9827 1392.4800 1392.5916 1413.6040 1444.3809 1459.3498 1463.3024 1465.9494 1470.3418 1471.4329 1476.5553 1477.1623 1480.8606 1485.4765 1486.5643 1490.6432 1499.1648 1585.3393 1613.2993 2934.3777 2964.0251 2964.4601 2976.1989 2979.4860 2981.6029 2984.9754 2989.7663 2992.5080 2995.7744 3007.6356 3022.2716 3032.4668 3044.8831 3048.8063 3056.7800 3057.7681 3063.5890 3073.9239 3079.5401 3081.6839 3081.9182 3097.0588 3106.8009 3212.1168 3250.5583 3266.6448 3350.3082 3492.3812 3562.1689 4.5690 4.8667 4.1211 6.5294 5.6969 3.2848 4.8592 3.4307 2.8968 2.4561 2.6379 2.1763 2.2496 2.5582 2.9914 2.9256 1.7447 1.5790 1.2839 2.1762 2.5781 3.2634 3.5287 2.6913 2.2441 3.0612 2.9450 2.8320 2.5168 3.0771 2.5235 3.5387 2.5142 4.0658 2.4762 3.6681 4.3816 3.6588 3.8737 2.2710 2.7177 2.0702 1.7984 3.2108 1.2210 3.4312 1.4044 2.3732 1.7944 3.2404 2.5247 2.0773 2.0766 2.1474 5.5009 1.5594 1.6712 1.7907 1.9062 2.4267 2.1146 2.4735 1.9623 2.2089 2.1775 2.5879 1.6912 3.1576 1.8507 2.4060 3.2631 2.5067 2.8166 1.9191 2.3381 2.2429 2.3858 2.3405 2.0820 1.7124 1.8210 2.4720 1.9548 1.9384 2.5591 1.4708 2.5881 1.4508 1.7126 1.2822 1.5383 1.5735 1.8027 1.4268 1.4842 1.4747 1.3308 1.6057 1.2494 1.3946 1.3337 1.4037 1.4523 1.4445 1.4253 1.4188 1.3507 1.3729 1.4571 1.2618 2.6099 1.2649 1.2165 1.4774 1.0919 1.0820 1.0738 1.0710 1.0616 1.0851 3.2767 1.1548 1.0644 1.0650 1.0625 1.0671 1.0636 6.0327 6.9521 1.0820 1.0434 1.0793 1.0656 1.0613 1.0597 1.0407 1.0568 1.0615 1.0434 1.0805 1.0605 1.1003 1.0911 1.0968 1.0981 1.0975 1.0992 1.0985 1.0975 1.1000 1.0983 1.1002 1.0998 1.0934 1.0988 1.1073 1.0665 1.0636 1.0655 0.0006 0.0023 0.0028 0.0059 0.0209 0.0169 0.0273 0.0308 0.0415 0.0396 0.0496 0.0455 0.0565 0.0716 0.1028 0.1048 0.0683 0.0630 0.0529 0.1002 0.1227 0.1576 0.1988 0.1538 0.1365 0.1967 0.2087 0.2072 0.1881 0.2783 0.2387 0.3546 0.3095 0.5325 0.3396 0.5876 0.7414 0.6700 0.7885 0.4726 0.5911 0.4837 0.4255 0.8340 0.3443 0.9941 0.4242 0.7325 0.5655 1.0502 0.8508 0.7290 0.7418 0.8345 2.3344 0.6735 0.7233 0.7820 0.8618 1.1368 1.0305 1.2410 0.9923 1.1447 1.1829 1.4286 0.9668 1.8191 1.0997 1.4439 2.0145 1.5554 1.7899 1.2273 1.5085 1.4632 1.6215 1.6224 1.4507 1.2010 1.3010 1.8491 1.4917 1.5173 2.0333 1.1853 2.1060 1.2115 1.4531 1.1289 1.3665 1.4287 1.6405 1.3280 1.3862 1.4096 1.2893 1.5673 1.2250 1.4003 1.3611 1.4610 1.5285 1.5236 1.5194 1.5229 1.4606 1.4938 1.6050 1.4235 2.9496 1.4450 1.3900 1.7394 1.3421 1.3577 1.3547 1.3561 1.3523 1.3842 4.2091 1.4846 1.3752 1.3846 1.3834 1.3970 1.4084 8.9332 10.6609 5.4893 5.4009 5.5885 5.5613 5.5511 5.5505 5.4635 5.5657 5.6005 5.5171 5.7585 5.7074 5.9614 5.9600 6.0065 6.0453 6.0457 6.0782 6.1155 6.1324 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