Gaussian 09 GINC-KIMIK2028 CBGUSER 000297954 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.22279999999984 0 1 AuxInfo=1/0/N:22,23,17,20,16,18,15,7,11,12,21,5,13,10,9,14,6,8,19,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCC3C3C3CCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8s9;s3s5;s2;s12;s3s8;s9s13;s10;s2;s14;s1s4s13;s16s18;s4;s21;s21;s5;s6;s7;s7;s11;s11;s12;s12;s13;s15;s3;s16;s17;s17;s17;s18;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9793.inp" -scrdir="/scratch/" chk=000297954.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 000297954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 15 16 16 17 17 17 18 18 20 21 21 21 22 22 22 23 23 23 19 6 12 17 11 14 34 19 21 41 7 8 11 24 7 9 25 26 27 10 14 10 15 16 28 29 13 30 31 15 19 32 18 33 20 35 36 37 38 20 39 40 22 23 42 43 44 45 46 47 48 1.2241 1.5078 1.5014 1.4954 1.516 1.4331 1.0176 1.3825 1.4902 1.0234 1.5292 1.5036 1.5571 1.1193 1.5567 1.5312 1.126 1.1048 1.1067 1.3864 1.4172 1.4784 1.3421 1.4146 1.1052 1.107 1.5388 1.113 1.1123 1.4972 1.5411 1.1261 1.392 1.0921 1.3955 1.0874 1.1035 1.1001 1.1026 1.408 1.0839 1.0907 1.5331 1.5337 1.1273 1.0953 1.0949 1.0975 1.0969 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 11 11 14 19 19 21 7 7 7 8 8 11 2 2 2 7 7 9 5 5 5 6 6 26 5 5 10 6 6 10 8 8 9 3 3 3 5 5 28 2 2 2 13 13 30 12 12 12 15 15 19 3 3 8 9 9 13 10 10 20 2 2 2 36 36 37 14 14 20 1 1 4 16 16 18 4 4 4 22 22 23 21 21 21 43 43 44 21 21 21 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 17 17 14 34 34 21 41 41 8 11 24 11 24 24 7 9 25 9 25 25 6 26 27 26 27 27 10 14 14 10 15 15 9 16 16 5 28 29 28 29 29 13 30 31 30 31 31 15 19 32 19 32 32 8 18 18 13 33 33 20 35 35 36 37 38 37 38 38 20 39 39 4 13 13 18 40 40 22 23 42 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.1511 111.421 108.9438 106.9901 113.9152 115.2465 121.6977 120.4528 117.7344 107.9546 119.1327 109.2944 102.2343 109.645 108.1623 108.4994 110.7279 111.1023 111.7944 108.3364 106.366 107.5314 111.2789 111.3875 110.8414 109.6635 106.1667 126.4437 110.5864 122.6747 116.2641 122.1071 121.6163 118.0245 116.6283 125.1292 104.9108 112.4555 107.6917 111.9527 111.6395 108.1385 110.5248 108.1522 112.7104 109.6783 108.9536 106.7215 112.4918 112.2783 107.922 109.3563 108.7495 105.7554 109.9709 130.0211 120.0059 123.4489 122.0121 114.529 120.4836 119.7877 119.7246 109.4724 114.8452 108.7863 108.177 106.82 108.4422 117.2083 121.8994 120.8922 122.3326 120.856 116.8066 122.3723 119.1242 118.4818 109.1093 109.5892 107.8563 111.422 109.4657 109.3262 110.8873 112.3515 111.1108 107.5023 107.4402 107.3199 111.0572 110.9189 112.2783 107.4271 107.42 107.5166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 17 17 17 6 6 6 17 17 17 6 6 6 12 12 12 14 14 14 34 34 34 11 11 34 34 21 21 41 41 19 19 19 41 41 41 8 8 8 11 11 11 24 24 24 7 7 11 11 24 24 7 7 7 8 8 8 24 24 24 2 2 2 9 9 9 25 25 25 2 2 7 7 25 25 5 5 14 14 5 5 10 10 6 6 15 15 6 6 10 10 8 8 9 9 2 2 2 30 30 30 31 31 31 12 12 19 19 32 32 12 12 15 15 32 32 3 3 8 8 10 10 35 35 14 14 39 39 4 4 4 23 23 23 42 42 42 4 4 4 22 22 22 42 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 12 12 12 12 12 12 17 17 17 17 17 17 11 11 11 11 11 11 14 14 14 14 19 19 19 19 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 7 9 25 7 9 25 13 30 31 13 30 31 36 37 38 36 37 38 5 28 29 5 28 29 8 18 8 18 1 13 1 13 22 23 42 22 23 42 6 26 27 6 26 27 6 26 27 10 14 10 14 10 14 3 28 29 3 28 29 3 28 29 5 26 27 5 26 27 5 26 27 10 15 10 15 10 15 9 16 9 16 3 18 3 18 8 16 8 16 13 33 13 33 20 35 20 35 15 19 32 15 19 32 15 19 32 9 33 9 33 9 33 1 4 1 4 1 4 20 39 20 39 18 40 18 40 16 40 16 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 173.2289 50.1893 -67.778 -65.0554 171.905 53.9377 -62.9243 177.0002 59.2605 173.9267 53.8513 -63.8884 58.5631 -63.3303 174.9522 -178.4495 59.6571 -62.0604 21.8246 -100.0906 140.8698 150.3864 28.4712 -90.5684 -12.6375 167.9081 -140.4247 40.1209 0.6345 179.8487 176.6442 -4.1416 -124.1262 113.6263 -5.3011 59.76 -62.4875 178.5851 56.2315 177.795 -63.9477 172.0565 -66.3801 51.8772 -62.9694 58.594 176.8513 -31.962 141.8909 -158.3971 15.4557 87.0163 -99.1309 -140.8899 -18.6473 102.7526 -22.0764 100.1662 -138.4339 93.5928 -144.1646 -22.7647 175.7314 53.8952 -63.0032 -61.875 176.2887 59.3904 55.0111 -66.8251 176.2765 158.5263 -20.2069 37.416 -141.3171 -80.6539 100.6129 7.1542 -177.9319 -166.0062 8.9077 -2.2598 177.2577 171.8664 -8.616 -9.3919 176.1688 169.348 -5.0914 2.0005 -179.215 -176.6654 2.1191 -3.3499 177.3826 171.1592 -8.1082 42.697 -81.172 162.6668 161.8524 37.9834 -78.1778 -81.6667 154.4643 38.3031 -13.226 167.9069 112.2493 -66.6178 -132.7156 48.4173 -123.1215 57.652 111.2801 -67.9465 -5.6626 175.1108 -178.2707 1.6046 2.3214 -177.8033 -2.5698 179.1496 176.6981 -1.5825 3.0564 -178.6524 -176.8202 1.471 176.8767 -62.7947 57.457 -61.986 58.3425 178.5943 59.0602 179.3887 -60.3595 -59.7115 -179.1004 60.5806 179.4318 60.0428 -60.2762 58.3042 -61.0848 178.5962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 15787 LenP2D= 49621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.64D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00204 0.00301 0.00328 0.00368 0.00492 0.00597 0.00768 0.00853 0.00968 0.01163 0.01286 0.01483 0.01555 0.01689 0.01728 0.01773 0.01954 0.01995 0.02066 0.02069 0.02105 0.02134 0.03035 0.03236 0.03507 0.03800 0.03926 0.03933 0.04463 0.04642 0.04883 0.04913 0.05155 0.05220 0.05250 0.05488 0.05560 0.05591 0.05621 0.05710 0.05800 0.05904 0.06197 0.06458 0.06828 0.06875 0.07207 0.07311 0.07515 0.07882 0.08204 0.08433 0.09152 0.09720 0.12428 0.14427 0.14785 0.15150 0.15640 0.15791 0.15898 0.15942 0.15975 0.15988 0.15993 0.16002 0.16016 0.16024 0.16142 0.16180 0.16539 0.16740 0.16915 0.17806 0.17879 0.18978 0.19372 0.21371 0.21856 0.22209 0.22521 0.23363 0.24048 0.24830 0.25738 0.25902 0.26297 0.26963 0.27450 0.27964 0.28233 0.28709 0.29154 0.29860 0.30260 0.30587 0.30903 0.31035 0.31449 0.31710 0.32233 0.32304 0.32501 0.32633 0.32874 0.32947 0.32976 0.33116 0.33276 0.33434 0.33495 0.33855 0.34024 0.34058 0.34205 0.34236 0.34415 0.34525 0.34714 0.34895 0.35101 0.35517 0.36466 0.36857 0.37573 0.38204 0.39668 0.41372 0.42790 0.44626 0.45281 0.45432 0.45665 0.47056 0.49713 0.55367 0.86757 RFO step: Lambda=-6.08384395D-08. 1 2 0.00111577 0.00000037 0.00000044 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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-0.00009 0.00008 0.00014 0.00004 0.00003 0.00009 -0.00001 2.40392 2.83016 2.82749 2.80420 2.83079 2.67001 1.92801 2.59701 2.79227 1.96882 2.90853 2.85921 2.94555 2.10301 2.95517 2.92242 2.12510 2.08708 2.09142 2.64724 2.67445 2.81329 2.57964 2.70630 2.10544 2.08440 2.91139 2.08787 2.10945 2.85922 2.94727 2.08951 2.66533 2.07135 2.66654 2.06812 2.08111 2.11023 2.08576 2.69139 2.06948 2.07198 2.91356 2.92615 2.09186 2.08698 2.09299 2.08774 2.08527 2.09001 2.09089 1.94232 1.97061 1.92335 1.89995 2.09005 2.10853 2.13953 2.01862 2.12470 1.90742 2.10159 1.89003 1.77494 1.90123 1.87983 1.94625 1.95042 1.89645 1.94113 1.85728 1.86757 1.87745 1.93291 1.93199 1.92689 1.90589 1.88885 2.20709 1.91619 2.15657 2.02657 2.11982 2.13607 2.05729 2.03255 2.19209 1.78583 1.94169 1.93847 1.92665 1.97046 1.89951 1.92868 1.88409 1.93547 1.92791 1.90570 1.88147 1.91055 1.98120 1.90710 1.92526 1.91060 1.82678 1.89564 2.29428 2.09299 2.15870 2.09553 2.02847 2.09631 2.10641 2.08047 1.93829 1.96398 1.90135 1.89022 1.87950 1.88802 2.04277 2.13390 2.10631 2.16890 2.12176 1.99227 2.13945 2.07456 2.06885 1.90837 1.93917 1.85921 1.95703 1.91527 1.88200 1.92524 1.93638 1.93724 1.87980 1.89092 1.89258 1.92006 1.93103 1.93302 1.88974 1.89855 1.89044 2.96941 0.78466 -1.27208 -1.14018 2.95825 0.90151 -1.15901 3.01415 0.95674 2.92421 0.81419 -1.24322 1.09543 -1.02687 -3.12051 -3.00384 1.15705 -0.93660 0.48830 -1.56902 2.59537 3.01818 0.96086 -1.15794 -0.28402 2.83152 -2.80626 0.30928 0.00525 3.12269 3.11937 -0.04637 -2.67102 1.44284 -0.60245 0.49970 -1.66964 2.56826 0.93986 3.04699 -1.14115 2.98243 -1.19363 0.90142 -1.12898 0.97815 3.07320 -0.46873 2.58721 -2.70845 0.34749 1.59312 -1.63413 -2.59434 -0.52634 1.60406 -0.48528 1.58272 -2.57006 1.51225 -2.70293 -0.57253 2.99824 0.88734 -1.18733 -1.09503 3.07725 1.00258 0.93293 -1.17797 3.03054 2.89243 -0.20914 0.70484 -2.39673 -1.31679 1.86483 0.06372 -3.12876 -2.98112 0.10959 -0.05520 3.10892 3.00372 -0.11534 -0.17991 3.01771 2.92124 -0.16432 -0.02113 3.08601 -3.12016 -0.01302 -0.03414 3.10815 3.05213 -0.08876 0.87624 -1.28325 2.96839 2.95997 0.80048 -1.23107 -1.25708 2.86662 0.83507 -0.30950 2.86533 1.88253 -1.22583 -2.39950 0.77532 -2.43023 0.73478 1.70151 -1.41666 -0.35206 2.81296 -3.07305 0.04685 0.04005 -3.12323 -0.03489 3.13423 3.10601 -0.00805 0.03181 -3.13722 -3.08845 0.02570 3.10995 -1.09164 1.01391 -1.01440 1.06720 -3.11044 1.07665 -3.12494 -1.01940 -0.99957 -3.08680 1.09989 -3.14106 1.05489 -1.04160 1.03176 -1.05547 3.13122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.004100 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.362550e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 15 16 16 17 17 17 18 18 20 21 21 21 22 22 22 23 23 23 19 6 12 17 11 14 34 19 21 41 7 8 11 24 7 9 25 26 27 10 14 10 15 16 28 29 13 30 31 15 19 32 18 33 20 35 36 37 38 20 39 40 22 23 42 43 44 45 46 47 48 1.2721 1.4977 1.4963 1.4839 1.4979 1.4129 1.0202 1.3743 1.4776 1.0418 1.5392 1.513 1.5587 1.1129 1.5638 1.5465 1.1246 1.1044 1.1067 1.4009 1.4153 1.4887 1.3651 1.4321 1.1141 1.103 1.5407 1.1049 1.1163 1.513 1.5596 1.1057 1.4104 1.0961 1.4111 1.0944 1.1013 1.1167 1.1037 1.4242 1.0951 1.0964 1.5419 1.5484 1.107 1.1044 1.1075 1.1048 1.1035 1.106 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 11 11 14 19 19 21 7 7 7 8 8 11 2 2 2 7 7 9 5 5 5 6 6 26 5 5 10 6 6 10 8 8 9 3 3 3 5 5 28 2 2 2 13 13 30 12 12 12 15 15 19 3 3 8 9 9 13 10 10 20 2 2 2 36 36 37 14 14 20 1 1 4 16 16 18 4 4 4 22 22 23 21 21 21 43 43 44 21 21 21 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 17 17 14 34 34 21 41 41 8 11 24 11 24 24 7 9 25 9 25 25 6 26 27 26 27 27 10 14 14 10 15 15 9 16 16 5 28 29 28 29 29 13 30 31 30 31 31 15 19 32 19 32 32 8 18 18 13 33 33 20 35 35 36 37 38 37 38 38 20 39 39 4 13 13 18 40 40 22 23 42 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.275 112.9108 110.2034 108.8643 119.7608 120.8192 122.5912 115.659 121.7312 109.2856 120.4022 108.2859 101.6979 108.9437 107.713 111.5203 111.7432 108.6578 111.2212 106.4114 107.0041 107.569 110.742 110.692 110.4058 109.2051 108.2239 126.4553 109.7902 123.563 116.1209 121.4507 122.3873 117.8743 116.4548 125.5986 102.3212 111.2536 111.0692 110.3863 112.898 108.8311 110.4997 107.9557 110.8947 110.4593 109.1911 107.7996 109.4668 113.5113 109.2702 110.3145 109.4701 104.6626 108.6108 131.4539 119.9192 123.6904 120.0638 116.2186 120.1106 120.6918 119.1975 111.0544 112.5328 108.936 108.3012 107.6876 108.1752 117.041 122.2627 120.6845 124.2725 121.5624 114.1502 122.5826 118.8614 118.5376 109.347 111.1029 106.5213 112.1336 109.7315 107.8336 110.3096 110.9476 110.9893 107.7085 108.3411 108.4376 110.0208 110.6347 110.7531 108.2748 108.7758 108.3129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 17 17 17 6 6 6 17 17 17 6 6 6 12 12 12 14 14 14 34 34 34 11 11 34 34 21 21 41 41 19 19 19 41 41 41 8 8 8 11 11 11 24 24 24 7 7 11 11 24 24 7 7 7 8 8 8 24 24 24 2 2 2 9 9 9 25 25 25 2 2 7 7 25 25 5 5 14 14 5 5 10 10 6 6 15 15 6 6 10 10 8 8 9 9 2 2 2 30 30 30 31 31 31 12 12 19 19 32 32 12 12 15 15 32 32 3 3 8 8 10 10 35 35 14 14 39 39 4 4 4 23 23 23 42 42 42 4 4 4 22 22 22 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 12 12 12 12 12 12 17 17 17 17 17 17 11 11 11 11 11 11 14 14 14 14 19 19 19 19 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 7 9 25 7 9 25 13 30 31 13 30 31 36 37 38 36 37 38 5 28 29 5 28 29 8 18 8 18 1 13 1 13 22 23 42 22 23 42 6 26 27 6 26 27 6 26 27 10 14 10 14 10 14 3 28 29 3 28 29 3 28 29 5 26 27 5 26 27 5 26 27 10 15 10 15 10 15 9 16 9 16 3 18 3 18 8 16 8 16 13 33 13 33 20 35 20 35 15 19 32 15 19 32 15 19 32 9 33 9 33 9 33 1 4 1 4 1 4 20 39 20 39 18 40 18 40 16 40 16 40 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 170.1839 45.0028 -72.835 -65.2805 169.5385 51.7007 -66.4315 172.6752 54.7919 167.5215 46.6282 -71.2551 62.784 -58.8166 -178.7746 -172.097 66.3023 -53.6557 27.9673 -89.9072 148.6941 172.9563 55.0818 -66.317 -16.2664 162.2335 -160.8188 17.6811 0.3068 178.9184 178.7624 -2.626 -153.0192 82.6807 -34.5051 28.6176 -95.6825 147.1317 53.8615 174.5907 -65.3759 170.8855 -68.3853 51.6481 -64.6841 56.0451 176.0785 -26.8672 148.2171 -155.1816 19.9028 91.2676 -93.648 -148.6275 -30.1374 91.9199 -27.7941 90.6959 -147.2467 86.672 -154.838 -32.7806 171.8001 50.8595 -68.0167 -62.729 176.3304 57.4542 53.4646 -67.4761 173.6477 165.7004 -12.019 40.3538 -137.3655 -75.4751 106.8055 3.6408 -179.2752 -170.8066 6.2774 -3.1631 178.1341 172.0925 -6.6103 -10.2769 172.9341 167.4191 -9.3698 -1.2083 176.8199 -178.7833 -0.7551 -1.9502 178.0914 174.8794 -5.079 50.1964 -73.5374 170.0697 169.5873 45.8536 -70.5394 -72.0325 164.2338 47.8408 -17.7142 164.1881 107.8796 -70.2182 -137.4648 44.4374 -139.2755 42.071 97.4541 -81.1994 -20.2075 161.139 -176.0636 2.693 2.2961 -178.9473 -2.0057 179.5776 177.9534 -0.4633 1.8255 -179.753 -176.952 1.4696 178.1816 -62.5454 58.091 -58.124 61.149 -178.2146 61.6861 -179.0408 -58.4044 -57.2682 -176.8613 63.024 -179.974 60.4329 -59.6817 59.1139 -60.4791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:22,23,17,20,16,18,15,7,11,12,21,5,13,10,9,14,6,8,19,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCC3C3C3CCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8s9;s3s5;s2;s12;s3s8;s9s13;s10;s2;s14;s1s4s13;s16s18;s4;s21;s21;s5;s6;s7;s7;s11;s11;s12;s12;s13;s15;s3;s16;s17;s17;s17;s18;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.394846 0.000000 8.944586 6.112914 0.000000 2.284708 3.073580 7.410409 0.000000 7.260581 3.815587 2.436758 5.729655 0.000000 5.147573 1.507845 4.783837 3.883406 2.489192 0.000000 6.225381 2.487264 3.769948 4.521311 1.529234 1.556705 0.000000 6.806841 4.232758 2.334459 5.538931 1.503596 2.819367 2.452952 0.000000 4.533238 2.500476 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0.000000 4.519176 2.520070 4.735351 3.715026 2.998632 1.546524 2.566706 2.475636 0.000000 5.640391 3.863317 3.636600 4.926123 2.602015 2.575901 2.933213 1.400871 1.488710 0.000000 8.365194 5.201251 1.497942 6.730133 1.558731 3.978486 2.688331 2.382265 4.384735 3.715449 0.000000 3.682060 1.496275 7.181972 2.902822 4.974667 2.471442 3.859016 5.086698 2.829395 4.306584 6.432778 0.000000 2.475350 2.495412 7.229129 2.464684 5.307046 3.011994 4.341584 5.004699 2.538482 3.916647 6.702432 1.540660 0.000000 7.915854 5.674865 1.412872 6.881434 2.396290 4.241983 3.664164 1.415271 3.804889 2.481454 2.368253 6.492516 6.315618 0.000000 3.339669 2.835240 5.995878 3.169921 4.350389 2.541303 3.736123 3.730080 1.365084 2.501356 5.694543 2.493272 1.512983 4.953664 0.000000 5.958095 5.109412 4.212697 5.723780 3.856998 3.938638 4.336971 2.408501 2.597940 1.432112 4.704655 5.294199 4.571175 2.826384 3.059423 0.000000 5.616540 1.483921 6.737837 3.893624 4.367145 2.485026 3.055939 5.190025 3.847952 5.055922 5.598262 2.444273 3.800018 6.532031 4.285964 6.390067 0.000000 8.159510 6.592305 2.573728 7.482672 3.731291 5.192696 4.867405 2.446147 4.378562 2.897049 3.740978 7.193511 6.754276 1.410446 5.276502 2.486751 7.612265 0.000000 1.272092 3.176861 7.875638 1.374276 6.054015 3.932127 4.915880 5.790306 3.514905 4.770497 7.266919 2.592871 1.559573 7.019591 2.521858 5.346956 4.391482 7.435938 0.000000 7.248866 6.315633 3.790825 6.946255 4.264755 5.028150 5.100312 2.764605 3.865006 2.463661 4.695542 6.641378 5.969082 2.417477 4.456115 1.411070 7.511640 1.424204 6.670026 0.000000 2.893020 4.172656 8.382964 1.477592 6.698848 5.050834 5.371562 6.734125 5.030660 6.085719 7.542165 4.329114 3.873471 7.821207 4.511389 6.796089 4.992180 8.394262 2.501893 7.909585 0.000000 4.304637 4.491337 7.816699 2.463756 6.313682 5.164993 5.020520 6.524947 5.333566 6.174059 6.877187 5.107736 4.857585 7.473866 5.180349 6.985656 5.142341 8.163665 3.728907 7.922750 1.541854 0.000000 3.441251 4.874187 9.735678 2.495690 7.891081 6.035150 6.460248 8.058155 6.201320 7.401157 8.792477 4.832124 4.618356 9.219254 5.598857 8.163922 5.379872 9.847988 3.271673 9.343535 1.548438 2.563984 0.000000 7.759349 4.079151 2.828473 6.315501 1.112852 2.750173 2.163905 2.149623 3.428009 3.123471 2.173387 5.110858 5.647376 2.932316 4.774407 4.339966 4.371443 4.210846 6.597878 4.742604 7.449711 7.165557 8.536094 0.000000 5.937614 2.141320 4.862427 4.727613 2.633741 1.124570 2.168828 3.061245 2.161851 2.937210 4.167807 2.822069 3.595464 4.403030 3.151623 4.242774 2.669850 5.370079 4.765254 5.259207 6.081656 6.245900 6.958757 2.401458 0.000000 6.733526 2.726397 4.359477 4.775425 2.189304 2.206714 1.104435 3.456650 3.524448 4.003454 3.040578 4.175714 4.956834 4.520546 4.607878 5.419197 2.673777 5.812575 5.481168 6.150619 5.698087 5.240057 6.602770 2.482011 2.552872 0.000000 5.738308 2.842531 3.973873 3.862194 2.190394 2.192919 1.106723 2.789994 2.781705 3.107788 2.923254 4.144797 4.357970 3.819026 3.753670 4.373776 3.549820 4.912609 4.592796 5.107726 4.665112 4.138317 5.875645 3.093071 3.088631 1.791401 0.000000 8.149831 5.284417 2.166817 6.400446 2.209269 4.244951 2.808009 2.898641 4.618466 4.058013 1.114142 6.583712 6.762423 2.902479 5.820020 5.013696 5.723188 4.141528 7.087752 5.033349 7.020566 6.185952 8.298576 3.072747 4.687499 3.138729 2.622739 0.000000 9.222800 5.708012 2.156031 7.475222 2.232547 4.570936 3.246651 3.320441 5.218916 4.660243 1.103029 7.001038 7.461192 3.275227 6.556665 5.693305 5.837233 4.629792 8.072294 5.660493 8.281345 7.557068 9.437163 2.399499 4.587574 3.245422 3.639709 1.803145 0.000000 3.703399 2.116321 8.152102 2.956134 5.890299 3.409970 4.643291 6.121445 3.895624 5.380828 7.297908 1.104853 2.187308 7.529223 3.452709 6.359497 2.559926 8.262665 2.748100 7.714014 4.198444 5.100018 4.339129 6.018272 3.746637 4.775964 4.856246 7.376990 7.805235 0.000000 4.495481 2.162475 7.267657 3.997605 5.084592 2.701841 4.209346 5.164564 3.042241 4.394861 6.618292 1.116272 2.179531 6.553098 2.834669 5.333229 2.808303 7.223784 3.529615 6.657296 5.436531 6.199770 5.910514 4.996120 2.598349 4.509132 4.725485 6.946403 7.119679 1.794654 0.000000 2.533680 3.440724 8.062881 3.320230 6.205724 3.927980 5.349214 5.786705 3.329416 4.589553 7.641478 2.172726 1.105743 7.057192 2.151055 5.019178 4.607429 7.357915 2.127902 6.426559 4.607240 5.761972 5.165375 6.451149 4.313641 5.961508 5.430603 7.768009 8.399914 2.587147 2.426541 0.000000 3.369069 3.921586 6.312529 3.765496 5.006956 3.541796 4.596156 4.096729 2.136371 2.729137 6.236218 3.482695 2.226191 5.117491 1.096111 2.734603 5.379648 5.144607 2.928734 4.095199 4.938448 5.667071 6.085114 5.483535 4.102571 5.550722 4.505601 6.338262 7.178706 4.362971 3.753921 2.487342 0.000000 9.663512 7.089619 1.020241 8.324444 3.352917 5.738255 4.680543 3.238123 5.670479 4.511132 2.191327 8.154706 8.148188 2.124644 6.888221 4.907184 7.672177 2.890190 8.712326 4.252215 9.075517 8.405767 10.460907 3.797251 5.877644 5.203947 4.752870 2.570878 2.622182 9.114356 8.273160 8.987922 7.131353 0.000000 5.432171 5.330775 5.305775 5.628647 4.784199 4.375079 5.043696 3.413950 2.871527 2.201954 5.739035 5.220940 4.258357 3.920175 2.823853 1.094395 6.700923 3.463909 5.014092 2.166904 6.702806 7.111422 8.011941 5.228117 4.701025 6.119167 5.037935 5.998555 6.727797 6.238657 5.249629 4.502290 2.156455 5.991311 0.000000 6.279985 2.142205 6.354028 4.288141 4.066671 2.779724 2.736536 5.127225 4.249940 5.259735 5.066577 3.410185 4.608780 6.362924 4.897107 6.658207 1.101283 7.558653 5.032507 7.647814 5.194382 5.012715 5.652712 4.139430 3.047031 2.026806 3.175090 5.100741 5.191570 3.564769 3.831036 5.519341 5.971006 7.223631 7.112187 0.000000 6.322062 2.172322 6.870842 4.839126 4.511849 2.778102 3.479596 5.358607 4.149352 5.271478 5.806672 2.787378 4.254283 6.681757 4.664604 6.591237 1.116672 7.765173 5.127880 7.684140 6.028259 6.241326 6.386651 4.237182 2.483082 3.067293 4.222017 6.128223 5.933509 2.973323 2.694246 4.903508 5.748200 7.836223 6.914108 1.797806 0.000000 5.466282 2.117368 7.782204 3.806568 5.424973 3.428410 4.041335 6.193881 4.628089 5.945014 6.618167 2.624550 3.985699 7.549212 4.801874 7.219043 1.103731 8.588385 4.337666 8.405940 4.752217 5.043650 4.824154 5.473102 3.682719 3.643397 4.361363 6.650442 6.858858 2.253245 3.119115 4.690686 5.864444 8.701731 7.420500 1.780355 1.798353 0.000000 9.155066 7.658453 2.933748 8.495057 4.595063 6.251879 5.816925 3.453798 5.472089 3.991637 4.307526 8.287447 7.832703 2.199467 6.347768 3.472856 8.641578 1.095114 8.471784 2.195326 9.337622 9.029395 10.817523 5.031714 6.402933 6.707457 5.828002 4.672192 5.088157 9.354601 8.310332 8.421365 6.155860 2.878379 4.355641 8.530561 8.783805 9.630414 0.000000 7.709013 7.253514 4.718897 7.674334 5.360008 6.024558 6.173784 3.860826 4.755786 3.450376 5.730419 7.447511 6.631729 3.410324 5.136833 2.164931 8.501758 2.173151 7.283687 1.096448 8.585913 8.669952 10.024325 5.810894 6.248484 7.234373 6.135339 6.033093 6.683171 8.506770 7.442547 6.964931 4.576541 5.041990 2.474204 8.686838 8.670868 9.360843 2.507074 0.000000 3.228221 1.974608 6.846072 1.041833 4.849178 2.919275 3.447113 5.054243 3.240878 4.487172 5.931438 2.466220 2.511124 6.316473 3.057681 5.497478 2.958502 7.077536 2.052803 6.692998 2.210871 2.659194 3.130110 5.442580 3.905277 3.769182 3.051067 5.654982 6.600070 2.650470 3.544351 3.529851 3.879438 7.672591 5.574622 3.275320 3.945264 3.023360 8.103875 7.529000 0.000000 2.568746 4.914379 8.692684 2.083002 7.195785 5.628328 6.000077 7.011850 5.310642 6.240406 8.009874 4.906758 4.115722 8.010352 4.622541 6.728780 5.904292 8.407677 2.618371 7.803063 1.106960 2.180626 2.161688 8.001661 6.673399 6.473613 5.238303 7.470121 8.840624 4.868158 5.968715 4.709492 4.802739 9.341641 6.514053 6.157863 6.895643 5.725308 9.311779 8.359536 2.994701 0.000000 4.973120 5.578906 8.652066 3.425425 7.290336 6.261160 6.038208 7.494538 6.397701 7.172113 7.724932 6.155800 5.856607 8.355964 6.201546 7.908101 6.153048 9.001574 4.605037 8.778878 2.186097 1.104380 2.802496 8.175877 7.342906 6.214582 5.109481 6.942238 8.386579 6.068322 7.258717 6.699639 6.604423 9.164048 8.012516 5.969951 7.263118 5.973140 9.810452 9.476051 3.734042 2.533699 0.000000 4.902309 4.128206 7.685645 2.752405 6.028807 4.903457 4.639093 6.491633 5.392416 6.297560 6.582403 4.942748 5.033038 7.494593 5.423114 7.289572 4.486640 8.349005 4.123082 8.233656 2.196583 1.107538 2.837593 6.797793 5.915634 4.635666 3.861097 5.921040 7.128652 4.865165 6.003777 5.996817 6.084387 8.303974 7.519399 4.215471 5.600903 4.350318 9.232403 9.074167 2.573235 3.107079 1.786167 0.000000 4.482296 4.474426 6.935252 2.716272 5.650832 4.825468 4.524081 5.743152 4.832802 5.454795 6.103147 5.206361 4.824722 6.576565 4.815897 6.197651 5.296197 7.213435 3.855986 7.024188 2.195024 1.104774 3.526196 6.594720 5.941016 4.903185 3.524551 5.365739 6.863512 5.427422 6.239712 5.784102 5.217791 7.472631 6.400662 5.109221 6.348309 5.422499 8.034981 7.760526 2.800117 2.523005 1.791101 1.794752 0.000000 2.923912 5.074550 10.243281 2.733584 8.342134 6.280476 6.942276 8.400568 6.323196 7.593822 9.373696 4.697089 4.369374 9.610071 5.523401 8.267512 5.648093 10.157807 3.034495 9.519861 2.187528 3.515980 1.103476 8.919818 7.127872 7.148059 6.458046 8.971651 10.049027 4.109289 5.701885 4.691850 5.936352 11.015431 7.982899 6.110229 6.552947 5.035619 11.156214 10.141732 3.500405 2.488974 3.812193 3.840971 4.360167 0.000000 4.220273 5.908052 10.452435 3.452925 8.723712 7.016491 7.310822 8.886639 7.150129 8.268771 9.508060 5.930689 5.653551 9.975294 6.557055 8.977370 6.374255 10.575702 4.231500 10.094878 2.197245 2.828110 1.105982 9.430071 7.976840 7.435367 6.629811 8.917489 10.154099 5.441213 7.013604 6.178347 6.963501 11.115632 8.825633 6.546974 7.407116 5.806198 11.501683 10.740771 4.098859 2.508493 2.615158 3.208810 3.831891 1.790599 0.000000 4.148341 4.569197 9.698054 2.791056 7.724366 5.854599 6.223201 8.089151 6.292833 7.554444 8.630272 4.664621 4.810799 9.299087 5.852027 8.473674 4.778655 10.063515 3.712981 9.663032 2.199086 2.824171 1.106428 8.285479 6.702532 6.186963 5.742307 8.171579 9.163958 4.047917 5.712283 5.422881 6.502384 10.449414 8.416831 4.992035 5.781946 4.097269 11.051535 10.428476 3.082488 3.091514 3.155441 2.647733 3.844733 1.796603 1.793421 0.000000 0.4353115 0.1576599 0.1471367 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= 271 271 273 273 273 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 15728 LenP2D= 49444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.99D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 273 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -976.759901903866 -976.824344150881 -0.064442247015 -977.051574082709 -0.227229931828 -974.652052559689 2.399521523020 -976.861803534728 -2.209750975039 -977.167024706890 -0.305221172162 -977.181753934226 -0.014729227336 -977.184170021989 -0.002416087763 -977.184815445397 -0.000645423408 -977.184831273163 -0.000015827767 -977.184798245938 0.000033027226 -977.184795301032 0.000002944906 -977.184799306619 -0.000004005587 -977.184799231692 0.000000074927 -977.184799337251 -0.000000105559 -977.184799343145 -0.000000005894 -977.184799343256 -0.000000000111 -977.184799343359 -0.000000000103 -977.184799343350 0.000000000009 -977.184799343 19 9.728133753632e+02 -6.237197227324e+03 2.305332648656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.37650480e-01 1.71441264e+00 -1.03423355e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044275448 -0.047640771 0.023193483 0.004872678 0.005110452 0.013836806 -0.015364436 -0.002921178 0.007156723 -0.007331359 -0.004848078 -0.003299008 0.005199034 0.001348442 -0.002290015 -0.011820550 0.003942905 -0.004101565 0.000493796 0.005163842 0.001320694 0.013745158 0.003855638 -0.009298204 0.017414524 0.006073385 -0.004792208 -0.005303409 0.002024952 0.002770521 0.012920212 0.006836915 0.002714502 -0.004034265 0.001137743 -0.006407867 -0.003623618 0.000112397 0.013113584 -0.001087840 0.017650374 0.001557412 -0.011958221 -0.006276029 0.010514050 -0.005244902 -0.006295929 0.004988527 -0.006821983 -0.004310680 -0.014983996 0.005807144 -0.002505953 -0.003914221 0.030977127 0.036236391 -0.019503970 0.002231265 -0.010600005 0.000438063 0.001689639 -0.003594430 0.006463453 0.000608219 -0.006962488 -0.001013259 -0.006025402 0.000126958 0.003105156 -0.003439060 -0.001955506 -0.003235993 -0.002260598 0.002507451 -0.001959227 0.002634917 -0.000662977 0.001607452 0.001058381 -0.002799433 0.000619710 -0.002766122 -0.002651421 -0.002761371 -0.003840770 0.000423750 -0.000760338 0.004410119 -0.000747364 -0.001018509 0.004231777 0.002326481 0.000610497 -0.001815896 0.003823767 -0.011539474 0.002018672 -0.002217136 -0.002374526 0.006822797 -0.000976230 -0.005476914 -0.001350557 -0.004408379 0.001912862 -0.002203236 0.001072481 0.002266204 0.005030234 0.000061475 0.008716341 -0.001354804 -0.000447208 0.001351647 0.005537140 -0.002919973 -0.004414399 0.000532427 -0.003858280 0.000027246 0.003903636 0.003391840 0.004913119 0.010100097 0.010819193 -0.002251217 -0.005512411 -0.001294577 -0.004300449 0.003411887 0.007231934 -0.002240753 0.002476158 -0.003556276 0.001995382 -0.001698403 0.000675418 0.004977093 -0.004744637 -0.002192287 -0.004862915 0.005750891 0.004688404 -0.003370131 0.047640771 0.009097992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.201430093523 -977.201440114275 -0.000010020753 -977.201439980118 0.000000134157 -977.201440146154 -0.000000166036 -977.201440166163 -0.000000020009 -977.201440166876 -0.000000000713 -977.201440167091 -0.000000000215 -977.201440167064 0.000000000027 -977.201440167 8 9.722147605547e+02 -6.222962938170e+03 2.298565459446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.710279 -14.014252 -14.010175 -13.994110 -9.977203 -9.946157 -9.939228 -9.935928 -9.930826 -9.928368 -9.925944 -9.917392 -9.913153 -9.910334 -9.909571 -9.907871 -9.899241 -9.898591 -9.895939 -9.895347 -9.888859 -9.884818 -9.874626 -0.921062 -0.867203 -0.860455 -0.820256 -0.773745 -0.741334 -0.735782 -0.700334 -0.684184 -0.672077 -0.659227 -0.634994 -0.618323 -0.613250 -0.583459 -0.568966 -0.548114 -0.543260 -0.530135 -0.509645 -0.498743 -0.485711 -0.463710 -0.447998 -0.443466 -0.429583 -0.425152 -0.417319 -0.414753 -0.403006 -0.396583 -0.391661 -0.387073 -0.379072 -0.376923 -0.371219 -0.362952 -0.354100 -0.349186 -0.347006 -0.340537 -0.336962 -0.335115 -0.328241 -0.326467 -0.321155 -0.316774 -0.309017 -0.306041 -0.300810 -0.293915 -0.290303 -0.280842 -0.271304 -0.267156 -0.236899 -0.198596 -0.193249 -0.191681 -0.174375 -0.163288 -0.055055 -0.021082 -0.002207 0.023484 0.056849 0.059957 0.074334 0.080613 0.084899 0.093250 0.097646 0.100618 0.107172 0.114417 0.116620 0.120826 0.123686 0.126033 0.129151 0.138451 0.139214 0.140742 0.146419 0.149480 0.155654 0.159307 0.160966 0.163319 0.166493 0.170671 0.176838 0.182069 0.184477 0.187606 0.190244 0.196527 0.202173 0.206396 0.214166 0.215724 0.217420 0.222747 0.225972 0.227933 0.235742 0.241157 0.249581 0.250122 0.259875 0.269434 0.271499 0.277708 0.281861 0.285343 0.294829 0.298147 0.302579 0.308879 0.311608 0.319018 0.326858 0.327764 0.335884 0.338619 0.346105 0.349265 0.352150 0.356442 0.362170 0.366381 0.369690 0.372382 0.373993 0.382427 0.386613 0.388868 0.391872 0.403532 0.408314 0.417021 0.419838 0.421411 0.433943 0.441164 0.453630 0.454586 0.466153 0.476277 0.480059 0.486432 0.496065 0.503031 0.517674 0.520013 0.521366 0.530490 0.544104 0.551265 0.555914 0.568401 0.584666 0.596770 0.597839 0.613954 0.625505 0.634044 0.641220 0.651302 0.665536 0.694291 0.710392 0.715838 0.739800 0.748644 0.771888 0.786491 0.799170 0.805028 0.820858 0.830322 0.839832 0.849552 0.866898 0.871972 0.875691 0.896503 0.908414 0.926853 0.943247 0.949087 0.964420 0.970917 0.971589 0.984354 1.002325 1.014886 1.021884 1.026905 1.036508 1.051285 1.058085 1.060816 1.083887 1.093060 1.098454 1.103514 1.120184 1.122403 1.127992 1.133544 1.153322 1.160694 1.170827 1.179008 1.189328 1.217746 1.226393 1.241988 1.254487 1.281069 1.288734 1.294129 1.309962 1.346434 1.391954 1.420080 1.443663 1.480377 1.494912 1.511951 1.544838 1.642509 1.735969 22.333548 22.477668 22.520182 22.526569 22.560242 22.563546 22.589433 22.599386 22.625241 22.636397 22.642458 22.645267 22.669054 22.682760 22.697407 22.727143 22.748606 22.782007 22.825749 31.524437 31.531543 31.560287 41.592210 29.117772 22.049223 22.047353 22.044570 15.957155 15.958483 15.958711 15.953873 15.957406 15.960754 15.956971 15.956526 15.953960 15.955397 15.953031 15.956488 15.954086 15.956265 15.955459 15.950251 15.954672 15.956680 15.956788 2.436892 1.701211 1.714238 2.063299 1.549086 1.441044 1.510815 1.555300 1.551277 1.585605 1.626252 1.543714 1.555489 1.350934 1.501503 1.527159 1.381235 1.471603 1.558725 1.390639 1.484630 1.329531 1.179284 1.211248 1.064106 1.362040 1.363341 1.244908 1.207067 1.268206 1.100517 1.332652 1.174226 1.362844 1.270806 1.203526 1.302999 1.279318 1.198579 1.375370 1.180599 1.147135 1.136081 1.330932 1.415810 1.684636 1.464137 1.355861 1.290047 1.339477 1.361490 1.464418 1.439981 1.406399 1.312125 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13251 0.85921 0.97038 0.85817 1.10771 1.03684 1.23543 0.35963 0.28543 0.43758 1.15943 0.83081 0.82388 0.81036 0.97702 0.93767 1.08128 0.16977 0.12137 0.28294 1.15918 0.83116 0.81935 0.75820 1.04132 0.99653 1.05241 0.26867 0.20305 0.27020 1.15919 0.83108 0.82641 0.72117 1.06298 1.04885 0.99526 0.31216 0.25613 0.15328 1.17427 0.81401 0.72198 0.58011 0.87662 0.89373 0.87120 0.04739 0.08297 0.09548 1.17438 0.81392 0.72397 0.63916 0.79345 0.89330 0.89407 0.01838 0.08699 0.09792 1.17429 0.81409 0.72239 0.66173 0.86534 0.92484 0.87064 0.10777 0.25649 0.12271 1.17426 0.81373 0.74410 0.44582 0.88755 0.88562 0.85630 0.05368 -0.04142 0.16479 1.17437 0.81377 0.75024 0.41062 0.89701 0.87918 0.80964 -0.04226 -0.19020 0.16832 1.17433 0.81373 0.74921 0.49268 0.87878 0.91214 0.82332 -0.00198 -0.14712 0.11502 1.17437 0.81417 0.73281 0.66095 0.82356 0.88122 0.91031 0.13366 0.17236 0.16221 1.17434 0.81412 0.72852 0.66278 0.92636 0.87309 0.82697 0.26233 0.08253 0.12848 1.17426 0.81395 0.71917 0.66413 0.87436 0.87363 0.90583 0.03692 -0.01084 0.19061 1.17438 0.81387 0.76472 0.32503 0.87550 0.88358 0.82394 0.06241 -0.10590 0.12672 1.17437 0.81396 0.74064 0.59997 0.86959 0.93810 0.79371 0.08059 0.17667 0.21726 1.17432 0.81405 0.74406 0.55532 0.88383 0.89858 0.84580 0.15414 0.12990 0.23311 1.17428 0.81428 0.73389 0.69609 0.94250 0.79148 0.94548 0.22581 0.09510 0.21886 1.17430 0.81417 0.74144 0.54733 0.89592 0.88492 0.85545 0.19651 0.08974 0.21564 1.17456 0.81402 0.78668 0.26977 0.81752 0.81660 0.83972 0.10556 0.09393 0.10719 1.17443 0.81412 0.75471 0.52593 0.87297 0.91300 0.81141 0.05826 0.13946 0.13432 1.17437 0.81423 0.73513 0.52966 0.82379 0.94679 0.81278 0.01722 0.15535 0.01290 1.17425 0.81432 0.72488 0.69811 0.91904 0.90837 0.88036 0.23238 0.20368 0.15798 1.17427 0.81432 0.72743 0.68024 0.86893 0.90714 0.92639 0.13843 0.20357 0.23584 0.51306 0.24043 0.51004 0.28538 0.51698 0.27492 0.51022 0.26230 0.51294 0.27470 0.51730 0.25591 0.51540 0.25007 0.51176 0.27077 0.50853 0.25417 0.51635 0.24006 0.49973 0.22096 0.51730 0.25813 0.51556 0.25477 0.50891 0.28852 0.51307 0.25486 0.51474 0.25629 0.51655 0.26610 0.46791 0.16707 0.51302 0.24712 0.50996 0.27198 0.51003 0.28853 0.50994 0.25983 0.50941 0.23724 0.51022 0.28437 0.51019 0.29470 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.282894 -0.194534 -0.400062 -0.366503 -0.157752 -0.135536 -0.520302 0.015561 0.329314 0.189903 -0.465622 -0.479513 -0.242044 0.255762 -0.404867 -0.433100 -0.637765 -0.415427 0.174437 -0.198606 -0.022213 -0.713377 -0.676569 0.246512 0.204588 0.208099 0.227480 0.212354 0.226786 0.234530 0.217479 0.237307 0.243590 0.279303 0.224567 0.229679 0.202569 0.232078 0.228973 0.217349 0.365019 0.239860 0.218067 0.201433 0.230226 0.253354 0.205406 0.195105 0.00000 9.82397771e-01 2.10281110e+00 -1.02913966e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4970 5.3448 -2.6158 6.4533 -144.4360 -135.9406 -130.2625 -13.8972 -2.6958 4.2608 -7.5563 0.9391 6.6172 -13.8972 -2.6958 4.2608 162.7239 31.0835 -60.2020 75.7027 43.9482 -103.9722 49.9737 15.6396 -19.5695 -30.9145 -7438.0774 -1912.0532 -1589.5510 -191.0352 289.6862 -67.8272 97.3834 271.4081 99.8806 -1622.1306 -1392.6784 -606.8724 150.1839 165.0494 23.6923 0 -977.2014402 7.069E-9 1.69E-5 -5.6179154,0.6982112,4.9197042,-10.3322007,-2.0042901,3.1677884 C01 [X(C19H25N3O1)] 0.9823978 2.1028111 -1.0291397 @ -0.000028056 -0.000006852 -0.000004242 -0.000001807 0.000015640 0.000040057 0.000008017 0.000008293 0.000013800 0.000000162 0.000003843 -0.000017985 -0.000088961 0.000023105 -0.000028358 0.000016744 -0.000033849 -0.000004487 0.000056736 0.000003195 0.000000224 -0.000000619 -0.000014018 0.000013549 -0.000017045 0.000024877 0.000024014 0.000021915 0.000021481 -0.000019833 0.000002191 0.000020570 0.000010153 0.000003975 -0.000002018 -0.000012340 -0.000011523 0.000029824 0.000033081 -0.000013956 -0.000003198 -0.000019217 0.000023417 -0.000035832 -0.000017621 0.000007860 -0.000012813 -0.000002331 0.000000491 -0.000005755 -0.000004791 0.000004273 0.000036771 -0.000011305 0.000025673 -0.000025337 -0.000024949 -0.000012788 -0.000013718 -0.000002821 -0.000024485 -0.000018130 0.000010360 0.000004015 -0.000025603 0.000050867 -0.000011840 0.000003279 -0.000025997 0.000018156 -0.000010290 0.000006251 -0.000009686 -0.000003498 -0.000004743 -0.000006281 0.000001856 0.000008908 -0.000011114 -0.000004612 0.000001659 -0.000000343 -0.000000182 -0.000012340 -0.000002714 -0.000004941 0.000004676 0.000003212 0.000000912 -0.000001321 0.000005461 -0.000002449 -0.000000063 0.000016969 0.000000027 -0.000008237 0.000008238 -0.000006173 -0.000004119 -0.000002479 0.000003600 -0.000011266 -0.000006965 0.000003714 0.000000244 -0.000007177 0.000000322 0.000009107 0.000007352 -0.000004258 0.000017223 -0.000005053 0.000003387 0.000009652 0.000006491 -0.000002094 -0.000012382 0.000007407 0.000003525 -0.000012857 0.000028117 0.000001571 0.000010284 -0.000012674 -0.000008950 -0.000007301 -0.000010538 0.000005906 0.000005446 -0.000006257 0.000019297 0.000004447 0.000008894 0.000006448 -0.000009794 0.000017108 -0.000016868 0.000000829 -0.000007104 0.000001623 0.000002332 -0.000003409 0.000018373 0.000003541 286.22279999999984 AuxInfo=1/0/N:22,23,17,20,16,18,15,7,11,12,21,5,13,10,9,14,6,8,19,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCC3C3C3CCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8s9;s3s5;s2;s12;s3s8;s9s13;s10;s2;s14;s1s4s13;s16s18;s4;s21;s21;s5;s6;s7;s7;s11;s11;s12;s12;s13;s15;s3;s16;s17;s17;s17;s18;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000297954 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:22,23,17,20,16,18,15,7,11,12,21,5,13,10,9,14,6,8,19,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCC3C3C3CCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8s9;s3s5;s2;s12;s3s8;s9s13;s10;s2;s14;s1s4s13;s16s18;s4;s21;s21;s5;s6;s7;s7;s11;s11;s12;s12;s13;s15;s3;s16;s17;s17;s17;s18;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11133.inp" -scrdir="/scratch/" chk=000297954-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 000297954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000078 0.103157 0.024970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.794937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1974.9812558236 280 652 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:22,23,17,20,16,18,15,7,11,12,21,5,13,10,9,14,6,8,19,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCC3C3C3CCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8s9;s3s5;s2;s12;s3s8;s9s13;s10;s2;s14;s1s4s13;s16s18;s4;s21;s21;s5;s6;s7;s7;s11;s11;s12;s12;s13;s15;s3;s16;s17;s17;s17;s18;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.435209 0.000000 8.866500 6.141177 0.000000 2.340040 2.858872 7.531044 0.000000 7.189278 3.845337 2.381168 5.672990 0.000000 5.139279 1.497658 4.758625 3.746753 2.503542 0.000000 6.125318 2.531142 3.779278 4.359043 1.539208 1.563790 0.000000 6.769788 4.281549 2.296843 5.671428 1.513013 2.838277 2.489317 0.000000 4.519176 2.520070 4.735350 3.715027 2.998633 1.546524 2.566706 2.475636 0.000000 5.640392 3.863317 3.636600 4.926123 2.602015 2.575902 2.933213 1.400870 1.488710 0.000000 8.365195 5.201251 1.497941 6.730134 1.558731 3.978486 2.688331 2.382265 4.384736 3.715449 0.000000 3.682059 1.496275 7.181972 2.902821 4.974667 2.471442 3.859016 5.086698 2.829395 4.306584 6.432778 0.000000 2.475350 2.495412 7.229129 2.464685 5.307046 3.011994 4.341585 5.004699 2.538483 3.916648 6.702433 1.540660 0.000000 7.915854 5.674865 1.412872 6.881434 2.396289 4.241983 3.664164 1.415270 3.804889 2.481454 2.368252 6.492516 6.315619 0.000000 3.339669 2.835240 5.995877 3.169922 4.350389 2.541302 3.736123 3.730080 1.365084 2.501356 5.694543 2.493272 1.512983 4.953663 0.000000 5.958095 5.109412 4.212697 5.723780 3.856998 3.938637 4.336971 2.408500 2.597939 1.432112 4.704655 5.294198 4.571175 2.826384 3.059422 0.000000 5.616540 1.483920 6.737836 3.893624 4.367145 2.485026 3.055940 5.190025 3.847952 5.055922 5.598262 2.444273 3.800018 6.532030 4.285964 6.390066 0.000000 8.159511 6.592306 2.573729 7.482673 3.731291 5.192697 4.867406 2.446148 4.378562 2.897049 3.740978 7.193511 6.754276 1.410447 5.276502 2.486751 7.612265 0.000000 1.272092 3.176861 7.875638 1.374276 6.054015 3.932127 4.915880 5.790306 3.514905 4.770497 7.266919 2.592871 1.559573 7.019590 2.521858 5.346955 4.391482 7.435938 0.000000 7.248866 6.315633 3.790825 6.946255 4.264755 5.028150 5.100312 2.764605 3.865006 2.463662 4.695543 6.641378 5.969082 2.417478 4.456115 1.411071 7.511640 1.424204 6.670026 0.000000 2.893021 4.172657 8.382964 1.477593 6.698849 5.050834 5.371562 6.734125 5.030660 6.085720 7.542165 4.329115 3.873471 7.821207 4.511389 6.796089 4.992180 8.394263 2.501893 7.909585 0.000000 4.304637 4.491338 7.816699 2.463757 6.313683 5.164993 5.020521 6.524948 5.333567 6.174060 6.877187 5.107736 4.857586 7.473866 5.180350 6.985656 5.142342 8.163666 3.728908 7.922751 1.541854 0.000000 3.441251 4.874187 9.735678 2.495690 7.891081 6.035149 6.460248 8.058155 6.201321 7.401158 8.792477 4.832123 4.618356 9.219254 5.598857 8.163922 5.379871 9.847989 3.271674 9.343535 1.548438 2.563984 0.000000 7.759349 4.079151 2.828473 6.315501 1.112852 2.750173 2.163905 2.149623 3.428009 3.123470 2.173386 5.110858 5.647376 2.932315 4.774407 4.339965 4.371443 4.210847 6.597877 4.742604 7.449711 7.165557 8.536094 0.000000 5.937614 2.141321 4.862427 4.727613 2.633740 1.124570 2.168828 3.061245 2.161851 2.937210 4.167806 2.822070 3.595465 4.403029 3.151623 4.242773 2.669850 5.370079 4.765255 5.259207 6.081657 6.245901 6.958758 2.401458 0.000000 6.733527 2.726398 4.359476 4.775426 2.189304 2.206714 1.104435 3.456649 3.524448 4.003454 3.040578 4.175714 4.956835 4.520546 4.607878 5.419197 2.673777 5.812575 5.481168 6.150619 5.698087 5.240058 6.602770 2.482011 2.552872 0.000000 5.738309 2.842531 3.973872 3.862195 2.190394 2.192919 1.106722 2.789993 2.781705 3.107789 2.923254 4.144796 4.357970 3.819026 3.753670 4.373776 3.549819 4.912609 4.592796 5.107726 4.665113 4.138318 5.875645 3.093071 3.088630 1.791401 0.000000 8.149831 5.284417 2.166817 6.400447 2.209269 4.244951 2.808008 2.898640 4.618466 4.058013 1.114142 6.583712 6.762424 2.902479 5.820020 5.013696 5.723187 4.141529 7.087752 5.033349 7.020566 6.185952 8.298576 3.072747 4.687499 3.138729 2.622739 0.000000 9.222801 5.708012 2.156031 7.475223 2.232547 4.570937 3.246651 3.320441 5.218917 4.660243 1.103029 7.001038 7.461193 3.275228 6.556665 5.693305 5.837234 4.629793 8.072295 5.660494 8.281346 7.557069 9.437163 2.399499 4.587574 3.245422 3.639709 1.803145 0.000000 3.703398 2.116321 8.152101 2.956133 5.890299 3.409969 4.643292 6.121445 3.895624 5.380827 7.297908 1.104853 2.187307 7.529223 3.452708 6.359496 2.559926 8.262665 2.748100 7.714014 4.198444 5.100018 4.339129 6.018272 3.746637 4.775964 4.856246 7.376990 7.805235 0.000000 4.495480 2.162474 7.267657 3.997605 5.084592 2.701841 4.209346 5.164564 3.042241 4.394861 6.618292 1.116272 2.179531 6.553098 2.834669 5.333228 2.808303 7.223784 3.529615 6.657296 5.436531 6.199770 5.910514 4.996120 2.598349 4.509132 4.725485 6.946403 7.119679 1.794654 0.000000 2.533680 3.440724 8.062881 3.320231 6.205724 3.927980 5.349214 5.786706 3.329416 4.589554 7.641478 2.172726 1.105743 7.057192 2.151055 5.019178 4.607428 7.357916 2.127902 6.426559 4.607241 5.761973 5.165375 6.451149 4.313642 5.961509 5.430604 7.768009 8.399915 2.587147 2.426541 0.000000 3.369069 3.921586 6.312528 3.765497 5.006956 3.541797 4.596157 4.096729 2.136371 2.729137 6.236218 3.482695 2.226191 5.117491 1.096112 2.734602 5.379648 5.144607 2.928734 4.095199 4.938449 5.667072 6.085114 5.483534 4.102571 5.550723 4.505601 6.338262 7.178706 4.362971 3.753921 2.487343 0.000000 9.663512 7.089620 1.020241 8.324444 3.352917 5.738256 4.680543 3.238123 5.670479 4.511132 2.191327 8.154706 8.148189 2.124645 6.888221 4.907184 7.672177 2.890191 8.712326 4.252215 9.075517 8.405768 10.460907 3.797251 5.877644 5.203947 4.752870 2.570878 2.622182 9.114356 8.273160 8.987922 7.131353 0.000000 5.432170 5.330775 5.305775 5.628647 4.784198 4.375079 5.043696 3.413950 2.871526 2.201954 5.739036 5.220939 4.258357 3.920175 2.823852 1.094395 6.700922 3.463909 5.014091 2.166904 6.702806 7.111422 8.011941 5.228116 4.701025 6.119167 5.037935 5.998555 6.727797 6.238657 5.249629 4.502290 2.156454 5.991311 0.000000 6.279985 2.142204 6.354027 4.288141 4.066671 2.779723 2.736535 5.127224 4.249940 5.259734 5.066577 3.410184 4.608780 6.362923 4.897107 6.658207 1.101283 7.558653 5.032507 7.647813 5.194382 5.012715 5.652712 4.139430 3.047031 2.026805 3.175090 5.100741 5.191570 3.564770 3.831035 5.519341 5.971006 7.223631 7.112186 0.000000 6.322062 2.172321 6.870842 4.839126 4.511850 2.778102 3.479597 5.358607 4.149353 5.271478 5.806673 2.787378 4.254284 6.681757 4.664604 6.591236 1.116672 7.765174 5.127880 7.684140 6.028259 6.241327 6.386650 4.237182 2.483082 3.067294 4.222017 6.128223 5.933510 2.973323 2.694246 4.903509 5.748201 7.836224 6.914108 1.797806 0.000000 5.466281 2.117367 7.782203 3.806567 5.424973 3.428410 4.041336 6.193881 4.628090 5.945014 6.618167 2.624549 3.985699 7.549211 4.801874 7.219042 1.103731 8.588385 4.337666 8.405940 4.752217 5.043650 4.824153 5.473102 3.682720 3.643398 4.361362 6.650442 6.858858 2.253244 3.119114 4.690686 5.864444 8.701731 7.420499 1.780355 1.798353 0.000000 9.155066 7.658453 2.933747 8.495057 4.595063 6.251879 5.816924 3.453798 5.472089 3.991637 4.307525 8.287447 7.832704 2.199467 6.347767 3.472856 8.641578 1.095114 8.471783 2.195326 9.337622 9.029395 10.817522 5.031713 6.402933 6.707457 5.828002 4.672192 5.088157 9.354601 8.310332 8.421366 6.155860 2.878378 4.355642 8.530560 8.783805 9.630413 0.000000 7.709014 7.253515 4.718896 7.674335 5.360008 6.024559 6.173784 3.860826 4.755786 3.450376 5.730419 7.447512 6.631730 3.410324 5.136834 2.164931 8.501757 2.173150 7.283687 1.096447 8.585914 8.669953 10.024325 5.810893 6.248484 7.234373 6.135340 6.033092 6.683171 8.506770 7.442547 6.964931 4.576541 5.041989 2.474204 8.686837 8.670869 9.360843 2.507074 0.000000 3.228221 1.974608 6.846072 1.041833 4.849178 2.919275 3.447113 5.054243 3.240879 4.487172 5.931439 2.466220 2.511124 6.316473 3.057681 5.497477 2.958501 7.077537 2.052803 6.692998 2.210871 2.659195 3.130109 5.442580 3.905277 3.769182 3.051068 5.654982 6.600070 2.650469 3.544351 3.529851 3.879438 7.672591 5.574622 3.275320 3.945264 3.023360 8.103875 7.529001 0.000000 2.568746 4.914379 8.692684 2.083002 7.195785 5.628328 6.000076 7.011850 5.310642 6.240406 8.009874 4.906758 4.115721 8.010352 4.622541 6.728780 5.904292 8.407677 2.618371 7.803062 1.106960 2.180626 2.161688 8.001660 6.673399 6.473613 5.238303 7.470121 8.840625 4.868157 5.968715 4.709492 4.802738 9.341641 6.514052 6.157863 6.895643 5.725307 9.311779 8.359536 2.994701 0.000000 4.973119 5.578906 8.652066 3.425425 7.290337 6.261159 6.038208 7.494537 6.397702 7.172113 7.724933 6.155800 5.856607 8.355964 6.201546 7.908101 6.153047 9.001575 4.605037 8.778878 2.186097 1.104380 2.802496 8.175877 7.342906 6.214582 5.109482 6.942238 8.386580 6.068322 7.258717 6.699639 6.604423 9.164049 8.012516 5.969951 7.263119 5.973140 9.810452 9.476052 3.734042 2.533699 0.000000 4.902310 4.128206 7.685644 2.752404 6.028807 4.903457 4.639092 6.491632 5.392417 6.297560 6.582403 4.942748 5.033038 7.494592 5.423114 7.289571 4.486640 8.349005 4.123082 8.233656 2.196583 1.107537 2.837593 6.797792 5.915634 4.635666 3.861097 5.921040 7.128652 4.865165 6.003777 5.996817 6.084387 8.303974 7.519399 4.215472 5.600903 4.350318 9.232402 9.074166 2.573235 3.107079 1.786167 0.000000 4.482296 4.474426 6.935252 2.716272 5.650832 4.825467 4.524080 5.743151 4.832802 5.454795 6.103147 5.206361 4.824722 6.576564 4.815896 6.197650 5.296196 7.213435 3.855985 7.024187 2.195024 1.104775 3.526197 6.594720 5.941016 4.903185 3.524551 5.365738 6.863512 5.427421 6.239711 5.784102 5.217791 7.472631 6.400661 5.109221 6.348309 5.422498 8.034981 7.760526 2.800117 2.523005 1.791101 1.794751 0.000000 2.923913 5.074551 10.243281 2.733584 8.342134 6.280476 6.942276 8.400568 6.323196 7.593823 9.373696 4.697089 4.369373 9.610070 5.523401 8.267512 5.648092 10.157807 3.034496 9.519861 2.187528 3.515981 1.103476 8.919818 7.127872 7.148059 6.458046 8.971651 10.049028 4.109288 5.701885 4.691850 5.936353 11.015432 7.982899 6.110229 6.552947 5.035618 11.156214 10.141733 3.500405 2.488974 3.812193 3.840972 4.360167 0.000000 4.220274 5.908053 10.452435 3.452925 8.723713 7.016491 7.310822 8.886639 7.150130 8.268772 9.508060 5.930689 5.653551 9.975294 6.557055 8.977370 6.374254 10.575703 4.231500 10.094878 2.197245 2.828110 1.105983 9.430071 7.976840 7.435368 6.629812 8.917489 10.154100 5.441213 7.013603 6.178348 6.963502 11.115633 8.825633 6.546975 7.407117 5.806197 11.501684 10.740772 4.098859 2.508494 2.615158 3.208810 3.831892 1.790599 0.000000 4.148341 4.569197 9.698054 2.791056 7.724366 5.854599 6.223201 8.089151 6.292833 7.554444 8.630272 4.664621 4.810799 9.299087 5.852027 8.473674 4.778654 10.063516 3.712982 9.663032 2.199086 2.824171 1.106427 8.285479 6.702532 6.186964 5.742307 8.171579 9.163959 4.047916 5.712282 5.422881 6.502384 10.449415 8.416831 4.992036 5.781945 4.097268 11.051534 10.428476 3.082488 3.091515 3.155441 2.647733 3.844733 1.796603 1.793421 0.000000 C19H25N3O 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 0 286.22279999999984 AuxInfo=1/0/N:22,23,17,20,16,18,15,7,11,12,21,5,13,10,9,14,6,8,19,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,16.3,18.3,19.3,23.1/rA:48O1NNNCCCC3C3C3CCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s6;s8s9;s3s5;s2;s12;s3s8;s9s13;s10;s2;s14;s1s4s13;s16s18;s4;s21;s21;s5;s6;s7;s7;s11;s11;s12;s12;s13;s15;s3;s16;s17;s17;s17;s18;s20;s4;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4353115 0.1576599 0.1471367 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 15728 LenP2D= 49444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.99D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 272 273 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -976.789693883741 -976.811403860306 -0.021709976565 -977.030392536244 -0.218988675939 -975.383369751519 1.647022784725 -976.994888132042 -1.611518380523 -977.182457201963 -0.187569069922 -977.197675109158 -0.015217907195 -977.200753341936 -0.003078232778 -977.201344470511 -0.000591128575 -977.201390121936 -0.000045651426 -977.201286112643 0.000104009294 -977.201278907215 0.000007205428 -977.201287350252 -0.000008443038 -977.201287343635 0.000000006617 -977.201287527005 -0.000000183369 -977.201287531625 -0.000000004620 -977.201287531824 -0.000000000200 -977.201287531897 -0.000000000073 -977.201287531904 -0.000000000006 -977.201287532 19 9.722156174620e+02 -6.222963830646e+03 2.298565669829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945383. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 5.36D+02 1.35D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.17D+02 2.05D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.55D-01 3.91D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.60D-04 7.44D-04. 78 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.73D-08 1.12D-05. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.94D-12 9.75D-08. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.35D-15 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 659 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.189 -9.007 234.656 26.430 -4.371 171.008 487.090 -66.236 475.097 64.887 -16.937 288.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6223.400S 2018-04-21T05:06:38.000+02:00 -18.71028 -14.01424 -14.01018 -13.99412 -9.97720 -9.94615 -9.93923 -9.93592 -9.93082 -9.92837 -9.92593 -9.91739 -9.91312 -9.91032 -9.90956 -9.90787 -9.89922 -9.89859 -9.89593 -9.89534 -9.88885 -9.88482 -9.87462 -0.92106 -0.86720 -0.86045 -0.82026 -0.77374 -0.74134 -0.73577 -0.70033 -0.68418 -0.67208 -0.65923 -0.63499 -0.61832 -0.61325 -0.58345 -0.56896 -0.54811 -0.54326 -0.53013 -0.50965 -0.49875 -0.48571 -0.46370 -0.44799 -0.44346 -0.42958 -0.42515 -0.41732 -0.41475 -0.40300 -0.39658 -0.39166 -0.38707 -0.37907 -0.37692 -0.37122 -0.36295 -0.35410 -0.34918 -0.34701 -0.34054 -0.33696 -0.33512 -0.32824 -0.32647 -0.32116 -0.31677 -0.30902 -0.30604 -0.30081 -0.29392 -0.29030 -0.28084 -0.27130 -0.26715 -0.23690 -0.19859 -0.19325 -0.19168 -0.17437 -0.16329 -0.05505 -0.02108 -0.00221 0.02349 0.05685 0.05998 0.07435 0.08062 0.08491 0.09326 0.09765 0.10063 0.10719 0.11442 0.11662 0.12083 0.12368 0.12603 0.12916 0.13845 0.13922 0.14075 0.14642 0.14949 0.15566 0.15932 0.16097 0.16332 0.16650 0.17067 0.17685 0.18207 0.18448 0.18760 0.19025 0.19653 0.20218 0.20641 0.21417 0.21574 0.21742 0.22275 0.22598 0.22795 0.23574 0.24115 0.24959 0.25014 0.25990 0.26943 0.27150 0.27772 0.28188 0.28536 0.29483 0.29817 0.30262 0.30887 0.31163 0.31901 0.32687 0.32778 0.33587 0.33864 0.34609 0.34926 0.35217 0.35647 0.36216 0.36639 0.36971 0.37241 0.37399 0.38247 0.38663 0.38887 0.39187 0.40351 0.40831 0.41705 0.41985 0.42150 0.43393 0.44118 0.45365 0.45458 0.46618 0.47629 0.48006 0.48646 0.49608 0.50303 0.51766 0.52001 0.52137 0.53047 0.54413 0.55128 0.55592 0.56841 0.58469 0.59680 0.59784 0.61395 0.62565 0.63405 0.64124 0.65135 0.66560 0.69430 0.71039 0.71589 0.73980 0.74864 0.77188 0.78649 0.79917 0.80506 0.82086 0.83033 0.83983 0.84956 0.86692 0.87198 0.87570 0.89649 0.90842 0.92684 0.94325 0.94909 0.96443 0.97092 0.97159 0.98436 1.00234 1.01490 1.02190 1.02691 1.03651 1.05129 1.05810 1.06081 1.08388 1.09306 1.09845 1.10356 1.12019 1.12241 1.12803 1.13355 1.15330 1.16071 1.17083 1.17902 1.18933 1.21774 1.22640 1.24200 1.25449 1.28103 1.28874 1.29413 1.30997 1.34643 1.39197 1.42007 1.44367 1.48037 1.49488 1.51195 1.54484 1.64250 1.73595 22.33355 22.47768 22.52018 22.52657 22.56025 22.56355 22.58944 22.59940 22.62525 22.63640 22.64246 22.64527 22.66906 22.68277 22.69741 22.72715 22.74861 22.78203 22.82575 31.52443 31.53154 31.56030 41.59221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.282852 -0.194571 -0.399886 -0.366563 -0.157821 -0.135401 -0.520296 0.015806 0.329696 0.190048 -0.465831 -0.479677 -0.241634 0.255619 -0.405056 -0.433206 -0.637690 -0.415554 0.174278 -0.198704 -0.021965 -0.713550 -0.676572 0.246489 0.204496 0.208075 0.227399 0.212361 0.226807 0.234532 0.217478 0.237216 0.243595 0.279304 0.224589 0.229636 0.202533 0.232069 0.228996 0.217357 0.365019 0.239836 0.218093 0.201447 0.230242 0.253347 0.205390 0.195080 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C C C C C C C C C C C C C C -0.282852 -0.194571 -0.120583 -0.001544 0.088668 0.069095 -0.084822 0.015806 0.329696 0.190048 -0.026663 -0.027667 -0.004418 0.255619 -0.161461 -0.208616 0.026548 -0.186559 0.174278 0.018652 0.217871 -0.063768 -0.022755 0.00000 1.08221806e+00 -2.29649839e+00 5.49431176e-02 2.89188508e+02 -9.00696479e+00 2.34656166e+02 2.64302574e+01 -4.37093701e+00 1.71007789e+02 -12.7689 -7.9198 -0.0006 0.0002 0.0006 1.1865 18.4200 24.4561 33.8202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0007 23.9358 33.7959 71.4502 75.8837 87.8620 117.6083 153.8031 160.7838 172.9655 185.6316 206.8812 217.4316 246.5591 250.9767 258.2290 270.9047 290.5636 314.1366 344.4743 353.0838 383.7906 403.9799 407.5878 425.6166 431.3423 454.7174 458.8912 475.5521 485.8040 528.8433 551.6094 573.9755 588.1056 609.9651 635.6759 669.6377 697.8033 720.8685 732.7422 770.3022 786.5835 804.6783 810.4240 838.0431 845.5247 855.9740 858.5068 872.6269 908.4089 918.0132 937.4754 947.9391 948.5043 955.6771 967.3498 978.8346 998.9967 1009.7142 1033.9543 1047.5516 1053.9007 1075.3674 1081.0357 1097.3794 1113.1997 1118.6139 1137.0067 1139.2374 1150.5623 1162.7518 1168.7860 1180.1001 1184.7988 1196.9909 1205.9997 1214.5913 1247.4642 1252.5339 1266.2077 1272.2681 1277.1166 1282.0809 1290.2808 1312.8177 1314.1748 1316.9996 1329.0480 1342.4963 1349.6605 1353.7483 1367.5838 1373.0774 1374.6575 1390.3262 1431.8995 1433.0194 1456.4403 1461.0860 1462.7303 1465.9908 1467.7205 1474.1209 1476.3164 1477.6037 1483.1352 1487.2716 1492.9641 1522.1969 1608.3538 1614.2376 1628.1559 1658.2250 2806.6787 2890.3896 2901.1527 2915.3511 2930.8340 2973.5757 2977.2281 2998.5427 3008.0701 3027.1901 3041.8129 3045.0007 3058.2414 3064.8154 3066.5347 3075.9558 3087.6251 3093.7533 3099.8500 3124.8519 3133.0819 3146.6607 3161.1944 3196.0287 3565.1965 2.9211 4.2207 3.6705 3.8920 5.6815 4.1268 3.6121 1.9096 3.0145 1.9250 2.7818 2.6860 1.0257 2.1473 1.9693 2.3647 2.8838 3.0989 3.9310 4.2179 2.5434 3.5268 3.2903 3.2504 3.0625 2.9659 1.7123 2.3545 3.1689 3.5654 3.6678 5.2295 3.5198 4.2683 3.5690 3.4706 4.0131 4.0209 3.3308 2.1645 3.9351 2.7211 3.3110 4.4576 1.7581 1.6913 1.6553 1.8155 1.6324 2.5384 1.2875 2.3232 1.7032 1.5741 1.3341 2.1388 3.1042 3.1870 2.5059 2.2830 2.1022 2.2450 2.0993 3.2663 2.1663 1.6973 1.7488 1.7664 2.1141 1.2949 2.1700 1.3996 2.1187 1.3888 1.7096 2.2041 1.9036 1.3238 1.5345 1.7027 1.4658 1.6411 1.4889 1.4510 1.7351 1.6813 1.5435 1.3511 1.7239 1.2278 1.6121 1.3962 1.2165 2.4405 1.2297 2.6119 1.1951 2.0900 1.2641 1.0592 1.0864 1.0462 1.0799 1.0895 2.5253 1.0539 1.0493 1.2867 1.6459 6.8398 6.8165 8.5833 7.8408 1.0791 1.0574 1.0669 1.0724 1.0790 1.0365 1.0367 1.0593 1.0841 1.0842 1.0896 1.0791 1.0951 1.1018 1.0989 1.0988 1.0999 1.0998 1.0991 1.0860 1.0906 1.0918 1.0974 1.0843 1.0781 0.0006 0.0014 0.0025 0.0117 0.0193 0.0188 0.0294 0.0266 0.0459 0.0339 0.0565 0.0677 0.0286 0.0769 0.0731 0.0929 0.1247 0.1542 0.2286 0.2949 0.1868 0.3061 0.3164 0.3182 0.3269 0.3251 0.2086 0.2921 0.4222 0.4958 0.6044 0.9375 0.6832 0.8698 0.7824 0.8263 1.0603 1.1536 1.0198 0.6847 1.3757 0.9919 1.2632 1.7249 0.7275 0.7124 0.7146 0.7884 0.7324 1.2342 0.6393 1.2030 0.9017 0.8344 0.7179 1.1792 1.7523 1.8739 1.5053 1.4380 1.3591 1.4691 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