Gaussian 09 GINC-KIMIK2032 CBGUSER 000241259 EM64L-G09RevD.01 19-Jan-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 298.2301999999998 0 1 AuxInfo=1/0/N:24,9,22,23,7,8,20,21,5,6,17,15,14,10,18,11,19,12,4,16,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,17.3,18.3,20.3,21.3/rA:49OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s3;s10;s1s12;s12;s13;s2s14;s15s16;s2;s18;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9658.inp" -scrdir="/scratch/" chk=000241259.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 000241259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 11 13 16 18 4 10 11 5 6 25 7 26 27 8 28 29 9 30 31 9 32 33 34 35 12 36 37 38 39 13 14 15 16 40 17 41 17 42 19 43 44 20 21 22 45 23 46 24 47 24 48 49 1.4513 1.3844 1.3822 1.4597 1.5108 1.499 1.4881 1.5451 1.5476 1.1209 1.5347 1.1088 1.1048 1.5328 1.1061 1.1094 1.534 1.1066 1.107 1.5341 1.1068 1.1066 1.1056 1.1074 1.5054 1.114 1.1176 1.1085 1.1115 1.4114 1.3925 1.3991 1.41 1.0877 1.3977 1.0883 1.4003 1.0847 1.5045 1.1069 1.1052 1.4014 1.4031 1.3975 1.0918 1.3972 1.0878 1.3983 1.0888 1.3991 1.0887 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 4 4 10 3 3 3 5 5 6 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 9 9 32 7 7 7 8 8 34 3 3 3 12 12 36 1 1 1 3 3 38 10 10 13 1 1 12 12 12 16 13 13 17 2 2 14 15 15 16 2 2 2 19 19 43 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 18 10 11 11 5 6 25 6 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 3 38 39 38 39 39 13 14 14 12 15 15 16 40 40 17 41 41 14 17 17 16 42 42 19 43 44 43 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 114.9709 117.4748 113.5966 111.743 110.3131 110.5413 108.0286 110.9227 109.3639 108.6846 109.2768 110.8087 109.3616 111.0351 110.0588 109.1913 106.2856 110.9692 110.8736 109.1263 109.82 110.2689 105.6496 111.5283 109.529 109.9395 109.8788 109.8243 105.9896 111.2425 110.0587 109.6198 109.8877 109.9076 105.9894 110.9149 110.0936 109.7597 110.1155 109.7336 106.11 111.0639 113.2471 106.8156 109.5418 108.6313 107.3432 109.6532 107.0265 101.3115 115.0249 110.8905 111.9469 120.3407 121.0652 118.5892 122.051 115.6367 122.3044 119.0046 121.8278 119.1659 119.0577 119.7752 121.1665 112.0883 125.6719 122.2393 118.7906 119.3977 121.8117 105.2506 108.6058 108.2641 111.2712 112.6125 110.5826 120.7648 119.1812 120.044 119.8852 119.4481 120.6637 119.7572 120.4521 119.7907 120.1543 119.8099 120.0358 120.2391 119.8144 119.9463 119.9188 120.0667 120.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 18 18 16 16 16 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 3 3 36 36 37 37 10 10 14 14 10 10 13 13 1 1 12 12 12 12 40 40 13 13 41 41 2 2 14 14 2 2 43 43 44 44 18 18 21 21 18 18 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 13 13 16 16 18 18 18 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 3 38 39 12 15 14 17 19 43 44 5 6 25 5 6 25 12 36 37 12 36 37 1 38 39 1 38 39 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 9 32 33 9 32 33 9 32 33 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 13 14 13 14 13 14 1 15 1 15 16 40 16 40 17 41 17 41 2 17 2 17 16 42 16 42 15 42 15 42 20 21 20 21 20 21 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 49 50.3776 -75.0122 167.6086 -17.7697 163.2333 179.4155 -0.818 178.6328 59.3878 -60.7265 50.1929 169.8176 -70.4388 175.7879 -64.5874 55.1562 171.7657 48.016 -69.9372 45.4134 -78.3363 163.7104 167.4347 -71.9107 56.3812 -65.1805 55.4741 -176.234 176.2259 54.7287 -62.2458 57.409 -64.0882 178.9373 -61.8164 176.6863 59.7118 -178.0761 59.5958 -56.3687 -57.7108 179.9611 63.9966 61.1479 -61.1802 -177.1447 -56.8052 -178.6596 65.2629 64.2811 -57.5733 -173.6508 -179.4112 58.7344 -57.3431 57.0763 -64.9617 178.8399 -179.9854 57.9766 -58.2219 -63.9602 174.0018 57.8033 55.1472 177.2769 -66.2764 176.7992 -61.0711 55.3756 -66.9872 55.1424 171.5891 -55.1892 -177.306 66.2499 66.948 -55.1689 -171.613 -176.7851 61.098 -55.3461 -13.4553 165.727 112.384 -68.4337 -130.6491 48.5332 -1.1074 177.8227 179.6902 -1.3797 -178.308 1.201 0.8884 -179.6027 179.7737 0.0315 0.7795 -178.9627 179.9323 0.1566 0.4101 -179.3656 0.2911 -179.7138 -179.9704 0.0247 179.4945 -0.5005 -0.7613 179.2437 -26.7035 154.4434 90.7494 -88.1037 -144.4427 36.7042 -178.8734 1.7429 -0.0302 -179.4138 178.5817 -1.4711 -0.2798 179.6673 0.3023 -179.7597 179.6784 -0.3836 0.3193 -179.8361 -179.6282 0.2164 -0.2636 179.8171 179.7985 -0.1207 -0.0485 179.8707 -179.8929 0.0264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 14408 LenP2D= 44408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.59D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00131 0.00334 0.00486 0.00507 0.00583 0.00613 0.01017 0.01465 0.01531 0.01606 0.01787 0.01831 0.01910 0.01948 0.02004 0.02021 0.02060 0.02065 0.02088 0.02092 0.02097 0.02107 0.02110 0.02111 0.02115 0.02117 0.02118 0.02126 0.02152 0.03653 0.03858 0.04001 0.04181 0.04387 0.04726 0.04812 0.04876 0.05123 0.05466 0.05610 0.05934 0.06051 0.06410 0.06672 0.06759 0.07303 0.07407 0.07934 0.08073 0.08144 0.08174 0.08230 0.08547 0.08829 0.09643 0.10219 0.11523 0.11728 0.11894 0.12013 0.12461 0.14000 0.14382 0.15949 0.15952 0.15995 0.15998 0.16000 0.16005 0.16007 0.16029 0.16123 0.16290 0.18741 0.19627 0.21487 0.21995 0.21997 0.22580 0.22838 0.23366 0.23513 0.24087 0.24366 0.24674 0.24901 0.25661 0.27248 0.27771 0.27990 0.28703 0.28797 0.29097 0.29513 0.30168 0.30968 0.31394 0.31675 0.31908 0.32123 0.32584 0.32685 0.32729 0.32769 0.32851 0.32897 0.32927 0.32930 0.32963 0.32966 0.33011 0.33077 0.33105 0.33447 0.34117 0.34760 0.34958 0.34980 0.35024 0.35046 0.35074 0.35250 0.35655 0.35847 0.36202 0.38199 0.40177 0.41418 0.41671 0.41924 0.44465 0.44931 0.45290 0.45604 0.45821 0.45911 0.46331 0.47124 0.50619 0.51848 RFO step: Lambda=-1.01403385D-08. 1 2 0.00117328 0.00000076 0.00000037 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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2.66866 2.07470 2.67136 2.07122 2.67321 2.07088 2.07075 1.95606 2.04543 2.03752 2.00345 1.90778 1.94167 1.92902 1.92694 1.90820 1.86772 1.88853 1.95312 1.89159 1.93068 1.91634 1.89565 1.87490 1.95484 1.94005 1.87890 1.90070 1.92334 1.86385 1.95162 1.90784 1.90729 1.92854 1.90491 1.86135 1.94410 1.91120 1.91044 1.90620 1.92808 1.86195 1.92683 1.92537 1.90865 1.92727 1.90713 1.86752 1.92310 1.95608 1.90607 1.91651 1.89056 1.86964 1.94157 1.86134 1.83416 1.96072 1.94217 1.91810 2.10889 2.10448 2.06931 2.12493 2.05218 2.10607 2.11274 2.10429 2.06600 2.10117 2.07254 2.10945 2.01269 2.17608 2.09439 2.08233 2.07901 2.12182 1.90307 1.90582 1.92014 1.92494 1.92693 1.88285 2.12398 2.07766 2.08118 2.09786 2.07572 2.10955 2.10385 2.09230 2.08703 2.10169 2.08822 2.09328 2.09560 2.09137 2.09619 2.08615 2.09941 2.09762 0.89261 -1.25089 2.99635 -0.25699 2.88276 -3.10868 0.02584 3.09539 0.99106 -1.07221 0.72867 2.85200 -1.34232 2.99463 -1.16522 0.92364 3.13879 0.99910 -1.06979 0.82839 -1.31130 2.90300 2.74214 -1.45580 0.70330 -1.21294 0.87232 3.03141 3.10157 0.98591 -1.06531 0.96616 -1.14950 3.08247 -1.07541 3.09212 1.04090 -3.11689 1.03566 -0.99992 -0.97393 -3.10456 1.14305 1.05445 -1.07619 -3.11176 -0.97927 -3.12046 1.13169 1.12203 -1.01916 -3.05020 -3.11569 1.02631 -1.00473 0.98869 -1.12165 3.12606 -3.14152 1.03132 -1.00415 -1.10247 3.07038 1.03491 0.95921 3.09415 -1.13965 3.08856 -1.05968 0.98970 -1.15313 0.98181 3.03120 -0.96162 -3.09545 1.13815 1.15164 -0.98219 -3.03178 -3.08881 1.06055 -0.98904 -0.22820 2.87902 1.93459 -1.24137 -2.31226 0.79497 -0.06440 3.07910 3.11088 -0.02880 -3.09147 0.03062 0.01652 3.13861 -3.12009 0.01310 0.01967 -3.13032 3.13982 0.00494 0.01731 -3.11757 0.00223 3.13725 -3.13079 0.00423 3.13453 -0.00033 -0.01444 3.13389 -0.31421 2.85654 1.77835 -1.33409 -2.42564 0.74511 -3.10817 0.04459 0.00421 -3.12621 3.10381 -0.03975 -0.00935 3.13027 0.00329 -3.13770 3.13350 -0.00749 0.00698 3.14155 -3.13264 0.00192 -0.00570 3.14068 3.13528 -0.00152 0.00058 3.13739 -3.13396 0.00284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.005903 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.385339e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 11 13 16 18 4 10 11 5 6 25 7 26 27 8 28 29 9 30 31 9 32 33 34 35 12 36 37 38 39 13 14 15 16 40 17 41 17 42 19 43 44 20 21 22 45 23 46 24 47 24 48 49 1.4782 1.4109 1.4107 1.4652 1.4984 1.4837 1.4622 1.5498 1.5528 1.1238 1.5479 1.1092 1.1059 1.5476 1.1062 1.1076 1.5445 1.1071 1.11 1.5446 1.1102 1.1069 1.1071 1.1093 1.5264 1.1223 1.1022 1.1206 1.097 1.4216 1.4095 1.4099 1.4128 1.0959 1.4109 1.0942 1.4179 1.0935 1.5186 1.1124 1.1107 1.4151 1.4176 1.4138 1.0934 1.4122 1.0979 1.4136 1.096 1.4146 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 16 4 4 10 3 3 3 5 5 6 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 9 9 32 7 7 7 8 8 34 3 3 3 12 12 36 1 1 1 3 3 38 10 10 13 1 1 12 12 12 16 13 13 17 2 2 14 15 15 16 2 2 2 19 19 43 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 18 10 11 11 5 6 25 6 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 3 38 39 38 39 39 13 14 14 12 15 15 16 40 40 17 41 41 14 17 17 16 42 42 19 43 44 43 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 112.083 117.194 116.754 114.7886 109.2991 111.2537 110.5222 110.408 109.3318 107.0107 108.2024 111.9079 108.3795 110.6188 109.7991 108.6109 107.424 112.0058 111.155 107.6537 108.9012 110.2006 106.79 111.8209 109.31 109.2809 110.4967 109.1432 106.6462 111.3877 109.5034 109.4605 109.2179 110.4719 106.6814 110.3978 110.3151 109.3589 110.4252 109.2708 107.0003 110.1808 112.0685 109.2158 109.8113 108.3234 107.1234 111.2494 106.6467 105.0863 112.3381 111.2798 109.8972 120.8259 120.5836 118.5621 121.7531 117.576 120.6708 121.0502 120.569 118.3718 120.3871 118.7475 120.8637 115.3186 124.6789 120.0012 119.3085 119.12 121.5705 109.0375 109.1957 110.0175 110.2901 110.4043 107.8788 121.6932 119.0428 119.2433 120.1986 118.9298 120.8684 120.5414 119.8807 119.5778 120.4175 119.6466 119.9359 120.0693 119.8268 120.1027 119.5276 120.2868 120.185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 18 18 16 16 16 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 3 3 36 36 37 37 10 10 14 14 10 10 13 13 1 1 12 12 12 12 40 40 13 13 41 41 2 2 14 14 2 2 43 43 44 44 18 18 21 21 18 18 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 13 13 16 16 18 18 18 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 3 38 39 12 15 14 17 19 43 44 5 6 25 5 6 25 12 36 37 12 36 37 1 38 39 1 38 39 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 9 32 33 9 32 33 9 32 33 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 13 14 13 14 13 14 1 15 1 15 16 40 16 40 17 41 17 41 2 17 2 17 16 42 16 42 15 42 15 42 20 21 20 21 20 21 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 51.1017 -71.7119 171.6405 -14.692 165.2092 -178.1214 1.4721 177.3438 56.7754 -61.442 41.7304 163.3893 -76.9311 171.5598 -66.7813 52.8983 179.8897 57.2981 -61.241 47.5111 -75.0805 166.3804 157.1052 -83.4166 40.2877 -69.4946 49.9836 173.688 177.6986 56.4782 -61.0473 55.3492 -65.8713 176.6032 -61.62 177.1595 59.634 -178.5841 59.3408 -57.2875 -55.7975 -177.8727 65.499 60.4161 -61.659 -178.2873 -56.1043 -178.785 64.8462 64.2923 -58.3884 -174.7573 -178.5111 58.8082 -57.5607 56.6497 -64.2636 179.113 -179.996 59.0907 -57.5327 -63.1674 175.9193 59.296 54.9599 177.2828 -65.2961 176.962 -60.715 56.706 -66.0705 56.2525 173.6735 -55.1005 -177.3588 65.2084 65.9798 -56.2784 -173.7113 -176.9797 60.7621 -56.6708 -13.1348 164.8995 110.7744 -71.1914 -132.548 45.4863 -3.6708 176.431 178.2559 -1.6422 -177.1407 1.7466 0.9374 179.8247 -178.7767 0.7434 1.1256 -179.3543 179.9004 0.2864 0.9892 -178.6247 0.1231 179.7486 -179.3867 0.2388 179.6002 -0.0159 -0.8242 179.5598 -18.0274 163.6423 101.867 -76.4633 -139.0055 42.6642 -178.0847 2.5549 0.2423 -179.1181 177.8368 -2.2775 -0.535 179.3508 0.1875 -179.7773 179.5353 -0.4295 0.3978 179.9969 -179.4883 0.1108 -0.3273 179.9488 179.6374 -0.0866 0.0356 179.7599 -179.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,9,22,23,7,8,20,21,5,6,17,15,14,10,18,11,19,12,4,16,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,17.3,18.3,20.3,21.3/rA:49OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s3;s10;s1s12;s12;s13;s2s14;s15s16;s2;s18;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511581 0.000000 2.402818 6.055386 0.000000 3.743299 7.342053 1.510804 0.000000 4.910146 7.513390 2.511569 1.545090 0.000000 4.154293 8.514134 2.474844 1.547601 2.523498 0.000000 6.229095 8.984829 3.869916 2.535203 1.534671 2.951456 0.000000 5.650776 9.836991 3.846441 2.538166 2.957747 1.532777 2.527199 0.000000 6.490895 9.972374 4.347736 2.978132 2.536921 2.531189 1.533955 1.534131 0.000000 2.909359 4.837634 1.499036 2.518486 2.911014 3.839186 4.377821 5.043385 5.256211 0.000000 1.451328 6.279181 1.488100 2.482469 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3.976113 2.174304 3.502975 4.235093 2.762774 5.117607 4.917576 6.489955 6.156997 7.480748 7.340986 9.901812 11.186820 11.319340 12.422897 12.647232 13.643199 13.750379 2.542165 3.810970 4.368335 0.000000 4.178524 8.380954 2.703721 2.163651 2.782252 1.107636 3.360694 2.192171 2.831268 4.001330 3.398266 4.926722 4.952144 6.151412 6.166292 7.175378 7.183132 9.522044 10.714638 10.715129 12.004600 11.992370 13.156112 13.154631 3.085956 2.588425 3.799570 1.777158 0.000000 7.096357 9.289347 4.690114 3.517669 2.180573 3.968163 1.107067 3.503320 2.192860 4.965857 5.967962 6.419420 7.287875 7.145457 8.619932 8.506099 9.170174 10.694369 11.479000 10.985151 12.890184 11.990138 13.756416 13.345770 3.793257 2.506077 2.488931 5.021029 4.181608 0.000000 6.561478 9.396382 4.228595 2.845686 2.182393 3.385574 1.110026 2.819820 2.177658 4.681612 5.219915 6.200591 6.943805 7.108279 8.344297 8.485990 9.038415 10.806560 11.704445 11.348716 13.084326 12.432555 14.034997 13.738577 2.607721 3.099939 2.481766 4.222444 4.052212 1.778147 0.000000 5.983924 10.272742 4.222823 2.847768 3.389177 2.185110 2.820245 1.110197 2.178827 5.356367 4.646969 6.652269 6.865735 7.890231 8.226011 9.104747 9.256859 11.549715 12.687495 12.598650 14.002422 13.829162 15.118892 15.042813 2.620542 4.067330 4.209883 2.499569 3.104684 3.834567 2.649290 0.000000 6.203947 10.709317 4.684242 3.522439 3.976791 2.182086 3.502941 1.106879 2.192476 5.985344 5.133831 7.126973 7.168494 8.389522 8.434316 9.502809 9.524900 11.906014 13.086648 13.036364 14.391776 14.287314 15.533009 15.488662 3.809666 4.205371 5.021472 2.487129 2.519201 4.354827 3.833471 1.778540 0.000000 7.575640 11.032975 5.445372 4.019698 3.520589 3.516566 2.190548 2.192027 1.107075 6.306888 6.363601 7.712642 8.200364 8.741522 9.556770 10.032670 10.402272 12.371497 13.342923 13.025422 14.726140 14.135568 15.715961 15.445526 4.184390 3.856230 4.340261 4.343652 3.848352 2.542890 2.495054 2.498241 2.544461 0.000000 6.627982 9.923685 4.587398 3.434756 2.844541 2.834351 2.179914 2.178845 1.109298 5.466476 5.649039 6.724432 7.164209 7.718518 8.439202 8.924235 9.247680 11.197398 12.182450 11.897147 13.554788 13.026878 14.555295 14.315416 4.066151 2.677910 3.838579 3.825093 2.661018 2.503729 3.091594 3.091712 2.501738 1.781650 0.000000 3.589038 5.217551 2.170786 2.832735 3.159015 4.316210 4.482811 5.362116 5.545718 1.122323 2.820063 2.179607 3.234803 2.940394 4.473569 4.265121 4.896257 6.585879 7.584548 7.487789 8.888781 8.713612 9.944403 9.870534 2.830874 3.639233 2.589876 4.653861 4.694399 5.043130 4.504079 5.413864 6.348006 6.472079 5.917151 0.000000 3.826719 4.972545 2.119591 2.808738 2.571211 4.100626 4.075955 5.182431 5.065884 1.102177 3.347692 2.145331 3.328568 2.737719 4.501740 4.089544 4.814605 6.353440 7.293288 7.061790 8.672209 8.270236 9.681761 9.507883 3.406895 2.490851 2.145522 4.708220 4.073404 4.420879 4.519789 5.577891 6.093717 6.075661 5.113708 1.789643 0.000000 2.095211 6.337255 2.153881 2.988911 4.288472 3.801365 5.434381 5.055707 5.921133 2.612613 1.120591 2.918053 2.721808 4.187385 3.924041 5.053289 4.953013 7.416186 8.708953 8.993749 9.851816 10.338670 11.093890 11.318142 2.816980 4.779840 4.338330 3.472304 4.331436 6.344734 5.385052 4.982936 5.782624 6.846070 6.357480 2.581560 3.681445 0.000000 2.057321 7.383712 2.122631 2.639491 4.144103 2.647617 5.123708 4.007974 5.133372 3.372964 1.096972 3.796832 3.291527 5.202587 4.460127 6.016262 5.713044 8.398889 9.759859 10.062497 10.913020 11.435912 12.190798 12.433095 2.830150 4.449795 4.637484 1.993569 3.058831 6.125418 5.272740 4.140653 4.475627 6.068370 5.437148 3.772079 4.211603 1.815431 0.000000 4.647503 2.555933 4.181690 5.250225 5.158863 6.556014 6.604678 7.747987 7.688694 2.768542 4.794701 2.181456 3.436496 1.095914 3.910558 2.160696 3.433365 4.016836 4.801778 4.581816 6.177185 5.825531 7.149600 7.004282 5.623018 5.060749 4.494599 6.954419 6.503503 6.825946 6.910516 8.054115 8.646933 8.677514 7.721687 2.948251 2.631171 4.785063 5.865613 0.000000 2.605663 4.679284 4.779548 6.231600 7.186016 6.682415 8.638824 8.224156 8.970860 4.723164 4.040380 3.441475 2.160796 3.908930 1.094178 3.441205 2.184397 4.976622 6.494452 7.314708 7.311200 8.709837 8.706431 9.333590 6.678948 7.020492 7.240266 6.342401 6.487462 9.342632 8.997777 8.580471 8.676760 10.048301 8.925565 5.343429 5.420101 4.318105 4.597726 5.004606 0.000000 4.576660 2.802335 6.124702 7.616185 8.200465 8.385598 9.742675 9.899821 10.356470 5.467343 5.796436 3.942153 3.430841 3.452148 2.165111 2.197599 1.093475 2.594933 4.094694 5.091523 4.817346 6.431422 6.216637 6.914351 8.077573 7.947851 7.971831 8.286034 8.139294 10.239911 10.127778 10.283855 10.495832 11.450193 10.256038 5.973718 5.885836 5.908642 6.617908 4.346437 2.504347 0.000000 6.411901 2.110932 7.402748 8.808622 9.021224 9.707366 10.552429 11.147154 11.316411 6.459306 7.460613 5.063557 5.097729 4.026287 4.141171 2.713368 2.795656 1.112411 2.171422 3.172698 2.956436 4.399937 4.246397 4.837017 9.355334 8.627549 8.642293 9.829292 9.355083 10.828207 11.022593 11.616231 11.807356 12.396072 11.107118 6.953370 6.519511 7.612682 8.376065 4.459639 4.690153 2.316385 0.000000 6.467600 2.120030 7.574112 8.985259 9.331327 10.014970 10.856019 11.450062 11.722344 6.543464 7.433046 5.128468 5.159126 4.079797 4.201167 2.758996 2.851389 1.110690 2.171574 3.382947 2.729675 4.565020 4.106781 4.860011 9.330268 9.144963 8.845719 10.044073 9.853466 11.209066 11.156288 11.758350 12.181967 12.782392 11.679202 6.779626 6.808451 7.321931 8.394189 4.511041 4.745084 2.359556 1.797144 0.000000 7.752349 2.390152 7.744754 8.844114 8.557633 10.058309 9.930363 11.253060 11.029787 6.409482 8.274352 5.535730 6.361241 4.142199 6.071630 3.675410 4.839510 2.762726 2.166844 1.093424 3.429983 2.186520 3.919992 3.448804 9.288309 8.241237 7.859425 10.477904 9.819923 9.918151 10.323642 11.653646 12.102868 11.996775 10.887849 6.606753 6.090876 8.285337 9.328132 3.681203 6.999502 5.016341 3.348819 3.678831 0.000000 8.943251 4.113508 10.024095 11.418350 11.631966 12.439394 13.144976 13.866268 14.040864 8.950194 9.957200 7.574466 7.638436 6.415302 6.600597 5.127239 5.243311 2.728156 2.183070 3.440269 1.097881 3.916725 2.174910 3.440801 11.809780 11.352832 11.104967 12.513674 12.194058 13.391076 13.494518 14.226717 14.586960 15.098871 13.917041 9.196862 9.069596 9.880017 10.907148 6.645167 7.008522 4.527501 2.993057 2.560720 4.337310 0.000000 10.267697 4.807669 10.155334 11.156924 10.702238 12.408328 11.964563 13.516353 13.143243 8.781043 10.750041 8.017753 8.876064 6.624211 8.540394 6.160375 7.249615 4.735748 3.442477 2.175617 3.914906 1.096041 3.437878 2.178541 11.569825 10.374481 9.924750 12.896122 12.161167 11.799688 12.339271 13.911054 14.391793 14.047947 12.977925 8.883452 8.364026 10.718463 11.811096 6.043350 9.423550 7.257765 5.269322 5.505007 2.517051 5.012739 0.000000 11.182457 5.851602 11.976352 13.283214 13.284050 14.397520 14.737454 15.750926 15.749428 10.769613 12.083131 9.531688 9.820856 8.231790 8.911446 7.113535 7.512950 4.706019 3.447580 3.922499 2.175929 3.438675 1.095860 2.181056 13.670081 12.978971 12.647046 14.588719 14.138787 14.835245 15.088175 16.120484 16.527035 16.769377 15.600332 10.941870 10.723709 11.984427 13.083337 8.188816 9.415854 6.914873 5.038811 4.818435 5.015795 2.499178 4.346550 0.000000 11.749759 6.121022 12.042624 13.182367 12.896962 14.395096 14.235006 15.608713 15.366882 10.710433 12.430084 9.722517 10.340034 8.324888 9.712717 7.523464 8.317171 5.454916 3.937171 3.447157 3.442633 2.182100 2.181885 1.095794 13.577896 12.572214 12.155738 14.765875 14.135411 14.151961 14.594640 15.992907 16.452054 16.315771 15.199601 10.822131 10.442856 12.351425 13.482134 7.962071 10.428869 8.005969 5.909127 5.935075 4.356700 4.345732 2.513229 2.515187 0.000000 0.6264400 0.0714866 0.0650014 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= 272 272 272 272 272 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 14276 LenP2D= 44000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.69D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 272 272 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.65206165685 -1018.77910066049 -0.127039003637 -1019.02467596955 -0.245575309063 -1019.02810967953 -0.003433709975 -1019.03326482502 -0.005155145494 -1019.03411474324 -0.000849918221 -1019.03413572365 -0.000020980412 -1019.03414446268 -0.000008739025 -1019.03423203375 -0.000087571074 -1019.03423253601 -0.000000502259 -1019.03423248022 0.000000055787 -1019.03423268193 -0.000000201708 -1019.03423269218 -0.000000010249 -1019.03423269258 -0.000000000395 -1019.03423269265 -0.000000000068 -1019.03423269269 -0.000000000042 -1019.03423269 16 1.014579421973e+03 -6.172759839794e+03 2.238666705399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17191204e-01 3.92247578e-01 -3.98897788e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007021234 -0.013238479 0.001704889 -0.010859227 0.003154698 0.000861979 0.002664454 0.001244516 -0.014603572 -0.008202387 -0.008424237 0.012441103 -0.003764909 0.000617964 -0.001871622 0.001002801 -0.002775445 -0.001522962 0.000424223 0.007896040 0.001931258 0.007923505 -0.003888615 0.001808360 0.006034549 0.003517008 0.000835757 0.008749136 0.005744794 0.011268813 0.005106228 -0.002078765 0.018380816 0.005384439 -0.001296662 -0.000702876 -0.002389426 -0.003595690 0.000729021 -0.000643386 -0.008581113 0.000176817 -0.001402442 -0.000454743 0.000926205 0.004824269 0.014533129 -0.001627180 -0.004274599 -0.004625498 0.000889853 0.005889424 0.007591999 -0.000650421 0.001140089 -0.011394588 -0.001720473 0.008671370 0.003889696 0.004211694 -0.000337038 -0.002770203 -0.000681865 0.001416866 0.008144469 0.003130053 -0.010196664 -0.003066102 -0.002863023 -0.008445339 0.006524610 0.000031980 -0.000124787 0.000553738 -0.000449209 0.000916218 -0.002327562 -0.000178151 -0.000010666 0.000313796 -0.001669591 0.002430418 0.001711232 -0.001054985 -0.001768964 0.002544656 -0.001255755 -0.000421710 0.000806113 0.000217327 0.000388188 -0.001062044 -0.001921876 -0.000535231 0.000983649 -0.002000713 0.000579224 -0.000526958 0.000230985 0.001210877 0.000772599 -0.000474283 -0.001413797 -0.000856982 0.001048647 0.002482052 0.001423289 -0.003398075 -0.000283910 -0.005187328 -0.006872423 0.002112058 0.004596816 -0.006435707 -0.003266683 0.009188259 -0.007680213 -0.001357714 0.004283650 -0.000038390 0.001940739 -0.003006448 -0.000068441 -0.005182950 -0.003065634 0.000407521 -0.001259606 -0.004406893 0.000787830 -0.004539559 -0.003950214 0.000498811 0.000780827 -0.000291224 -0.000419267 -0.000255872 -0.005869042 -0.002147264 0.000567855 0.004534521 0.001540990 -0.004562155 -0.001207201 -0.001660990 -0.004162020 0.003376426 -0.000091380 0.018380816 0.004789375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1019.04466601340 -1019.04468631879 -0.000020305391 -1019.04468630396 0.000000014824 -1019.04468636993 -0.000000065969 -1019.04468637125 -0.000000001314 -1019.04468637281 -0.000000001565 -1019.04468637286 -0.000000000048 -1019.04468637283 0.000000000024 -1019.04468637 8 1.013801843489e+03 -6.133684958730e+03 2.219525534779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 -18.786699 -18.777275 -13.996240 -9.969291 -9.958170 -9.956408 -9.950842 -9.933998 -9.930028 -9.917100 -9.914159 -9.906122 -9.905805 -9.904057 -9.904024 -9.903717 -9.900633 -9.899804 -9.899729 -9.894676 -9.894042 -9.892420 -9.890847 -9.890351 -0.963784 -0.961492 -0.843740 -0.779803 -0.771763 -0.748733 -0.708078 -0.696815 -0.675645 -0.672012 -0.668047 -0.663874 -0.625102 -0.614716 -0.589384 -0.553230 -0.547389 -0.544776 -0.539079 -0.524239 -0.498695 -0.494878 -0.476485 -0.466270 -0.456542 -0.453299 -0.430095 -0.422016 -0.418058 -0.408694 -0.403158 -0.396035 -0.391062 -0.389920 -0.386941 -0.383488 -0.375980 -0.370286 -0.368613 -0.362886 -0.355841 -0.345441 -0.337862 -0.333450 -0.328818 -0.318148 -0.312674 -0.308697 -0.303079 -0.300518 -0.299353 -0.293431 -0.283784 -0.278591 -0.275533 -0.267290 -0.257537 -0.238642 -0.223678 -0.220905 -0.215934 -0.172647 -0.169614 -0.039621 -0.035956 -0.032795 -0.010584 0.053396 0.058981 0.076752 0.082806 0.088901 0.094917 0.096407 0.098563 0.100521 0.104259 0.108307 0.109463 0.113853 0.117086 0.133519 0.134836 0.135540 0.138620 0.144255 0.148319 0.150876 0.155064 0.159489 0.162225 0.169856 0.171931 0.176478 0.177002 0.185070 0.188124 0.191937 0.193818 0.198702 0.203400 0.206992 0.210227 0.215506 0.218892 0.222071 0.225919 0.227743 0.235128 0.243721 0.250362 0.253124 0.266317 0.270908 0.273610 0.276086 0.282752 0.290997 0.293467 0.296723 0.302856 0.304946 0.307953 0.312422 0.320008 0.322514 0.334170 0.337834 0.339089 0.344290 0.352837 0.355316 0.357214 0.360118 0.364510 0.373817 0.373914 0.376403 0.381386 0.382628 0.387858 0.397132 0.401962 0.404496 0.407263 0.407444 0.411944 0.415858 0.416205 0.425629 0.429863 0.431635 0.437555 0.440452 0.447118 0.453573 0.467867 0.472021 0.479252 0.483718 0.484505 0.494366 0.496466 0.513362 0.517656 0.526013 0.532254 0.551458 0.561709 0.593367 0.612693 0.623636 0.627939 0.630281 0.639955 0.644496 0.653851 0.663742 0.677978 0.695118 0.704469 0.715415 0.725649 0.742636 0.772989 0.791926 0.817926 0.838771 0.852713 0.858261 0.876828 0.887382 0.900133 0.909601 0.913463 0.920592 0.926428 0.936610 0.940237 0.960290 0.963252 0.972767 0.973719 0.983002 0.994112 1.020345 1.026043 1.042100 1.055090 1.058502 1.064864 1.079467 1.086270 1.089527 1.106744 1.118684 1.125140 1.130546 1.139803 1.158661 1.161619 1.167645 1.180975 1.193803 1.207483 1.216848 1.238301 1.254472 1.266393 1.289135 1.307975 1.323546 1.335711 1.358701 1.410508 1.447927 1.473091 1.475930 1.484621 1.658255 1.786509 1.852176 22.323959 22.343824 22.474015 22.523928 22.529905 22.550652 22.557210 22.585777 22.595372 22.603014 22.604830 22.635548 22.658700 22.664035 22.671834 22.677004 22.682958 22.697385 22.730689 22.778262 22.796357 31.572923 41.562568 41.593016 29.116062 29.115991 22.047904 15.958602 15.957809 15.956542 15.955013 15.960282 15.956843 15.954745 15.954059 15.955226 15.955824 15.954732 15.955881 15.956312 15.954277 15.953353 15.954711 15.957183 15.958065 15.958380 15.957133 15.958368 2.512913 2.432882 1.840094 1.517644 1.560342 1.350741 1.617305 1.558271 1.577380 1.557116 1.570076 1.576534 1.668106 1.646877 1.673451 1.453441 1.471250 1.407400 1.519131 1.537909 1.452675 1.247244 1.323093 1.139732 1.515118 1.252234 1.202824 1.116369 1.220056 1.317985 1.251482 1.278617 1.376002 1.168717 1.040309 1.188443 1.251364 1.206086 1.483023 1.367875 1.443248 1.323738 1.286690 1.351100 1.253556 1.125378 1.568482 1.204397 1.471804 1.399293 1.168466 1.511627 1.913002 1.298218 1.645017 1.530597 1.497083 1.920726 1.147674 1.173000 1.244222 1.720054 1.892142 1.366789 1.373683 1.424885 1.768929 2.032904 1.980333 1.309924 1.298386 1.305619 1.391207 1.269936 1.298233 1.262783 1.318646 1.364128 1.079157 1.410221 1.578491 1.163054 1.259162 1.292496 1.221702 1.208377 1.320997 1.366744 1.276983 1.310874 1.400519 1.592976 1.409616 1.487580 1.724753 1.823306 1.452288 1.510755 1.341645 1.314501 1.377768 1.544551 1.408488 1.511137 1.342266 1.268190 1.212881 1.513483 1.506336 1.349940 1.360144 1.251669 1.354096 1.689491 1.354556 1.539622 1.383491 1.397122 1.653679 1.426120 1.604217 1.630337 1.423963 1.463569 1.707759 1.633522 1.427576 1.463859 1.445048 1.825373 1.561297 1.523905 1.888805 2.011789 1.846685 1.625324 1.625439 1.786998 1.485903 1.489172 1.563402 2.192816 1.771611 1.560741 1.710662 1.692144 1.816065 2.023077 1.765598 2.011422 2.018976 2.130046 2.288173 2.317963 2.257706 2.101991 2.000504 2.074350 2.213875 2.251454 1.917376 2.095092 2.041163 2.084709 2.152525 1.943934 2.207904 1.904747 2.237766 2.356001 2.154047 2.258610 3.018849 2.727985 2.231670 2.280900 2.455591 2.093767 2.102526 1.722086 1.771955 2.807183 2.000881 2.390899 2.269564 2.341647 2.550574 2.801853 2.625141 2.841928 2.721104 2.881817 2.790831 2.936141 2.874254 2.803726 2.916399 2.828768 2.759467 2.929043 2.884042 2.992921 2.941639 2.966289 2.958454 2.994196 2.934665 2.947037 2.990292 3.042055 2.913863 2.639917 2.825011 2.724227 2.650610 2.710589 2.666137 2.742637 2.775246 2.770436 2.702354 2.602485 2.810245 2.872119 2.734313 2.720981 2.787558 2.751728 2.719012 2.779204 2.727526 2.748683 2.853967 2.814273 3.074068 2.963149 3.022129 2.983248 2.905957 3.945056 5.306827 5.446587 57.405510 57.407802 57.416843 57.407994 57.402759 57.404752 57.406282 57.408259 57.411821 57.412073 57.400938 57.402660 57.366699 57.387265 57.385672 57.389395 57.395261 57.390900 57.397028 57.381118 57.384175 80.071392 105.843204 105.839679 1.013801843489D+03 PT7813.500S 2018-01-19T12:45:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.241006 -0.287361 -0.164432 0.064741 -0.467882 -0.463775 -0.417496 -0.408797 -0.390169 -0.464219 -0.300440 0.350368 0.105620 -0.572197 -0.368797 0.380309 -0.355231 -0.414353 0.425713 -0.384210 -0.433321 -0.226253 -0.228499 -0.244972 0.185789 0.215715 0.220136 0.192648 0.221599 0.202356 0.195897 0.195201 0.202702 0.200416 0.196103 0.204697 0.245823 0.193805 0.227697 0.259503 0.253610 0.255996 0.221079 0.221956 0.267961 0.235732 0.229716 0.229221 0.231301 0.00000 -9.95641 -9.95084 -9.93400 -9.93003 -9.91710 -9.91416 -9.90612 -9.90580 -9.90406 -9.90402 -9.90372 -9.90063 -9.89980 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0.25036 0.25312 0.26632 0.27091 0.27361 0.27609 0.28275 0.29100 0.29347 0.29672 0.30286 0.30495 0.30795 0.31242 0.32001 0.32251 0.33417 0.33783 0.33909 0.34429 0.35284 0.35532 0.35721 0.36012 0.36451 0.37382 0.37391 0.37640 0.38139 0.38263 0.38786 0.39713 0.40196 0.40450 0.40726 0.40744 0.41194 0.41586 0.41620 0.42563 0.42986 0.43164 0.43755 0.44045 0.44712 0.45357 0.46787 0.47202 0.47925 0.48372 0.48450 0.49437 0.49647 0.51336 0.51766 0.52601 0.53225 0.55146 0.56171 0.59337 0.61269 0.62364 0.62794 0.63028 0.63995 0.64450 0.65385 0.66374 0.67798 0.69512 0.70447 0.71542 0.72565 0.74264 0.77299 0.79193 0.81793 0.83877 0.85271 0.85826 0.87683 0.88738 0.90013 0.90960 0.91346 0.92059 0.92643 0.93661 0.94024 0.96029 0.96325 0.97277 0.97372 0.98300 0.99411 1.02035 1.02604 1.04210 1.05509 1.05850 1.06486 1.07947 1.08627 1.08953 1.10674 1.11868 1.12514 1.13055 1.13980 1.15866 1.16162 1.16764 1.18098 1.19380 1.20748 1.21685 1.23830 1.25447 1.26639 1.28913 1.30797 1.32355 1.33571 1.35870 1.41051 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AuxInfo=1/0/N:24,9,22,23,7,8,20,21,5,6,17,15,14,10,18,11,19,12,4,16,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,17.3,18.3,20.3,21.3/rA:49OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s3;s10;s1s12;s12;s13;s2s14;s15s16;s2;s18;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000241259 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:24,9,22,23,7,8,20,21,5,6,17,15,14,10,18,11,19,12,4,16,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,17.3,18.3,20.3,21.3/rA:49OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s3;s10;s1s12;s12;s13;s2s14;s15s16;s2;s18;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10647.inp" -scrdir="/scratch/" chk=000241259-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 000241259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000379 0.000064 0.082345 0.024708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.321610e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1881.3128866297 290 676 290 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,9,22,23,7,8,20,21,5,6,17,15,14,10,18,11,19,12,4,16,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,17.3,18.3,20.3,21.3/rA:49OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s3;s10;s1s12;s12;s13;s2s14;s15s16;s2;s18;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.635883 0.000000 2.426895 6.129788 0.000000 3.754818 7.436174 1.498438 0.000000 4.930471 7.541985 2.516091 1.549769 0.000000 4.171993 8.565859 2.507603 1.552841 2.531089 0.000000 6.268643 9.042240 3.892574 2.566688 1.547896 2.965361 0.000000 5.690345 9.914602 3.888313 2.570439 2.972927 1.547561 2.536618 0.000000 6.530867 9.994556 4.392255 3.019142 2.561034 2.554255 1.544534 1.544615 0.000000 2.949414 4.932191 1.483717 2.539366 2.903108 3.861483 4.402445 5.087559 5.284870 0.000000 1.478216 6.347862 1.462182 2.494099 3.845499 3.067339 5.057242 4.492239 5.367967 2.402791 0.000000 2.474353 3.699782 2.468574 3.858127 4.353219 4.951165 5.881015 6.337747 6.654468 1.526387 2.739326 0.000000 1.410867 4.225349 2.788037 4.280644 5.129489 5.030011 6.612982 6.536336 7.124586 2.564091 2.396624 1.421577 0.000000 3.740927 2.385545 3.777130 5.059301 5.260750 6.236941 6.778693 7.563422 7.701915 2.550622 4.137700 1.409462 2.433805 0.000000 2.412497 3.766767 4.183830 5.678215 6.483895 6.339636 7.985359 7.868847 8.470619 3.860733 3.689058 2.460403 1.409923 2.814997 0.000000 4.228043 1.410701 4.905106 6.292144 6.594586 7.342345 8.129304 8.748572 8.969690 3.855499 5.003383 2.457002 2.818183 1.412824 2.441166 0.000000 3.714654 2.505302 5.072507 6.556307 7.124448 7.389200 8.665964 8.885830 9.313989 4.374224 4.828982 2.848848 2.447615 2.451466 1.410854 1.417865 0.000000 6.499892 1.465187 7.350815 8.724441 8.911021 9.762498 10.429144 11.167495 11.313515 6.261053 7.414541 4.909693 5.126928 3.723291 4.300287 2.454803 2.890466 0.000000 7.923506 2.429880 8.548941 9.845440 9.858926 10.960576 11.331504 12.304554 12.314572 7.343503 8.742473 6.124703 6.527598 4.808192 5.794651 3.744444 4.390598 1.518562 0.000000 8.374309 2.775581 8.603031 9.770914 9.567511 10.961386 10.966395 12.204844 12.042330 7.295868 9.013576 6.292128 6.965321 4.897625 6.479668 4.170399 5.142117 2.562549 1.415138 0.000000 9.010619 3.735801 9.833454 11.167585 11.241892 12.254600 12.724679 13.629895 13.689320 8.666049 9.918813 7.385209 7.646517 6.117049 6.756460 4.950832 5.351784 2.530983 1.417630 2.443843 0.000000 9.778289 4.181865 9.915191 11.024305 10.716350 12.243293 12.058265 13.437186 13.185048 8.574437 10.379776 7.649994 8.370301 6.247210 7.890088 5.579810 6.542724 3.856060 2.452418 1.413845 2.818883 0.000000 10.328199 4.873825 10.999665 12.279105 12.234291 13.412815 13.676674 14.742971 14.703903 9.767216 11.174943 8.571957 8.945088 7.243589 8.118761 6.185578 6.708894 3.836675 2.457362 2.826660 1.412197 2.443466 0.000000 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3.976113 2.174304 3.502975 4.235092 2.762774 5.117606 4.917576 6.489955 6.156997 7.480748 7.340986 9.901812 11.186820 11.319340 12.422897 12.647231 13.643200 13.750380 2.542165 3.810970 4.368335 0.000000 4.178523 8.380954 2.703721 2.163651 2.782252 1.107635 3.360695 2.192171 2.831268 4.001330 3.398266 4.926721 4.952143 6.151412 6.166291 7.175378 7.183132 9.522044 10.714638 10.715129 12.004600 11.992369 13.156112 13.154631 3.085956 2.588426 3.799569 1.777158 0.000000 7.096357 9.289346 4.690113 3.517669 2.180573 3.968162 1.107067 3.503319 2.192861 4.965857 5.967962 6.419420 7.287874 7.145456 8.619932 8.506098 9.170174 10.694369 11.478999 10.985150 12.890183 11.990137 13.756416 13.345770 3.793257 2.506077 2.488930 5.021029 4.181608 0.000000 6.561478 9.396382 4.228595 2.845686 2.182393 3.385573 1.110026 2.819820 2.177658 4.681612 5.219915 6.200591 6.943805 7.108279 8.344296 8.485990 9.038415 10.806560 11.704445 11.348715 13.084326 12.432554 14.034997 13.738578 2.607721 3.099939 2.481766 4.222444 4.052212 1.778147 0.000000 5.983924 10.272741 4.222823 2.847767 3.389176 2.185110 2.820245 1.110197 2.178826 5.356366 4.646970 6.652268 6.865735 7.890231 8.226010 9.104747 9.256859 11.549715 12.687494 12.598649 14.002422 13.829162 15.118892 15.042813 2.620542 4.067330 4.209883 2.499569 3.104684 3.834567 2.649289 0.000000 6.203947 10.709316 4.684242 3.522439 3.976790 2.182085 3.502941 1.106879 2.192475 5.985343 5.133831 7.126972 7.168494 8.389522 8.434315 9.502808 9.524899 11.906013 13.086648 13.036363 14.391775 14.287313 15.533009 15.488662 3.809666 4.205371 5.021471 2.487129 2.519200 4.354826 3.833470 1.778541 0.000000 7.575641 11.032975 5.445372 4.019699 3.520589 3.516567 2.190548 2.192027 1.107075 6.306888 6.363601 7.712642 8.200364 8.741522 9.556770 10.032671 10.402273 12.371497 13.342924 13.025422 14.726140 14.135568 15.715962 15.445526 4.184390 3.856230 4.340260 4.343653 3.848353 2.542890 2.495055 2.498242 2.544461 0.000000 6.627982 9.923685 4.587398 3.434756 2.844541 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2.605664 4.679284 4.779549 6.231600 7.186017 6.682416 8.638825 8.224156 8.970860 4.723164 4.040380 3.441476 2.160796 3.908931 1.094178 3.441204 2.184396 4.976622 6.494452 7.314708 7.311200 8.709837 8.706431 9.333591 6.678948 7.020492 7.240267 6.342401 6.487462 9.342632 8.997777 8.580471 8.676760 10.048302 8.925566 5.343430 5.420101 4.318106 4.597726 5.004607 0.000000 4.576660 2.802335 6.124703 7.616186 8.200465 8.385599 9.742676 9.899821 10.356470 5.467343 5.796436 3.942153 3.430841 3.452149 2.165112 2.197599 1.093475 2.594933 4.094694 5.091522 4.817345 6.431422 6.216637 6.914352 8.077573 7.947852 7.971831 8.286035 8.139294 10.239911 10.127778 10.283855 10.495832 11.450194 10.256039 5.973718 5.885836 5.908643 6.617908 4.346437 2.504347 0.000000 6.411900 2.110932 7.402748 8.808621 9.021224 9.707366 10.552429 11.147153 11.316411 6.459306 7.460612 5.063557 5.097729 4.026287 4.141171 2.713367 2.795656 1.112411 2.171422 3.172698 2.956436 4.399937 4.246397 4.837017 9.355333 8.627549 8.642293 9.829292 9.355083 10.828206 11.022593 11.616230 11.807356 12.396072 11.107117 6.953370 6.519510 7.612682 8.376065 4.459639 4.690152 2.316385 0.000000 6.467600 2.120030 7.574112 8.985259 9.331327 10.014970 10.856019 11.450062 11.722345 6.543465 7.433045 5.128469 5.159127 4.079797 4.201168 2.758996 2.851389 1.110690 2.171574 3.382947 2.729675 4.565020 4.106781 4.860011 9.330268 9.144963 8.845720 10.044073 9.853466 11.209065 11.156288 11.758350 12.181967 12.782392 11.679202 6.779626 6.808451 7.321932 8.394189 4.511041 4.745084 2.359556 1.797144 0.000000 7.752349 2.390152 7.744754 8.844114 8.557633 10.058310 9.930363 11.253059 11.029788 6.409482 8.274351 5.535731 6.361241 4.142199 6.071631 3.675411 4.839510 2.762726 2.166845 1.093424 3.429983 2.186520 3.919992 3.448805 9.288309 8.241237 7.859425 10.477904 9.819923 9.918150 10.323642 11.653646 12.102868 11.996775 10.887848 6.606753 6.090876 8.285338 9.328132 3.681202 6.999502 5.016341 3.348819 3.678831 0.000000 8.943250 4.113508 10.024095 11.418350 11.631966 12.439394 13.144976 13.866268 14.040864 8.950194 9.957199 7.574466 7.638436 6.415302 6.600597 5.127239 5.243311 2.728156 2.183070 3.440269 1.097882 3.916726 2.174911 3.440801 11.809780 11.352832 11.104967 12.513674 12.194057 13.391075 13.494518 14.226716 14.586959 15.098871 13.917041 9.196862 9.069595 9.880017 10.907148 6.645166 7.008522 4.527500 2.993057 2.560720 4.337311 0.000000 10.267696 4.807669 10.155334 11.156924 10.702239 12.408328 11.964563 13.516353 13.143243 8.781043 10.750040 8.017754 8.876064 6.624210 8.540394 6.160375 7.249615 4.735748 3.442476 2.175617 3.914905 1.096040 3.437878 2.178541 11.569825 10.374481 9.924750 12.896122 12.161167 11.799687 12.339271 13.911053 14.391792 14.047947 12.977925 8.883452 8.364025 10.718463 11.811097 6.043349 9.423550 7.257765 5.269322 5.505007 2.517051 5.012739 0.000000 11.182457 5.851602 11.976351 13.283213 13.284050 14.397520 14.737454 15.750925 15.749428 10.769613 12.083130 9.531688 9.820856 8.231790 8.911446 7.113534 7.512949 4.706019 3.447579 3.922498 2.175929 3.438676 1.095859 2.181055 13.670080 12.978971 12.647046 14.588719 14.138786 14.835244 15.088175 16.120483 16.527034 16.769376 15.600331 10.941869 10.723709 11.984427 13.083336 8.188815 9.415854 6.914872 5.038811 4.818435 5.015795 2.499178 4.346550 0.000000 11.749758 6.121022 12.042623 13.182367 12.896962 14.395096 14.235006 15.608712 15.366883 10.710433 12.430083 9.722517 10.340034 8.324888 9.712717 7.523463 8.317170 5.454916 3.937170 3.447157 3.442632 2.182101 2.181884 1.095793 13.577896 12.572214 12.155738 14.765875 14.135410 14.151960 14.594640 15.992906 16.452053 16.315771 15.199601 10.822131 10.442855 12.351425 13.482134 7.962071 10.428869 8.005968 5.909127 5.935075 4.356699 4.345732 2.513229 2.515187 0.000000 C21H25NO2 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 0 298.2301999999998 AuxInfo=1/0/N:24,9,22,23,7,8,20,21,5,6,17,15,14,10,18,11,19,12,4,16,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,17.3,18.3,20.3,21.3/rA:49OONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s3;s10;s1s12;s12;s13;s2s14;s15s16;s2;s18;s19;s19;s20;s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6264400 0.0714866 0.0650014 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= 18915 NPrTT= 95845 LenC2= 14276 LenP2D= 44000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.69D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 272 272 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.68265451476 -1018.80131027441 -0.118655759647 -1019.03460089584 -0.233290621433 -1019.03699332759 -0.002392431757 -1019.04358939918 -0.006596071589 -1019.04455949637 -0.000970097188 -1019.04458464332 -0.000025146944 -1019.04459435272 -0.000009709406 -1019.04461051248 -0.000016159760 -1019.04461090005 -0.000000387563 -1019.04461088979 0.000000010260 -1019.04461104228 -0.000000152499 -1019.04461105477 -0.000000012486 -1019.04461105509 -0.000000000322 -1019.04461105516 -0.000000000063 -1019.04461105516 0.000000000000 -1019.04461106 16 1.013802108623e+03 -6.133685117953e+03 2.219525511646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565569. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 4.89D+02 1.06D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.44D+02 2.17D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 4.61D-01 5.00D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.85D-04 8.39D-04. 83 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 2.68D-08 1.44D-05. 4 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.23D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.27D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 677 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.347 3.649 235.502 -2.901 9.720 135.005 518.987 15.610 463.720 -9.304 33.540 233.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4923.800S 2018-01-19T13:06:21.000+01:00 -18.78670 -18.77728 -13.99622 -9.96929 -9.95817 -9.95641 -9.95085 -9.93400 -9.93003 -9.91709 -9.91417 -9.90612 -9.90580 -9.90407 -9.90402 -9.90371 -9.90064 -9.89981 -9.89972 -9.89467 -9.89404 -9.89242 -9.89084 -9.89035 -0.96379 -0.96149 -0.84374 -0.77980 -0.77176 -0.74873 -0.70808 -0.69682 -0.67564 -0.67201 -0.66805 -0.66388 -0.62510 -0.61472 -0.58938 -0.55323 -0.54739 -0.54478 -0.53908 -0.52424 -0.49870 -0.49488 -0.47649 -0.46627 -0.45654 -0.45330 -0.43009 -0.42202 -0.41805 -0.40869 -0.40316 -0.39603 -0.39106 -0.38992 -0.38694 -0.38349 -0.37598 -0.37029 -0.36861 -0.36289 -0.35584 -0.34545 -0.33787 -0.33345 -0.32881 -0.31814 -0.31267 -0.30870 -0.30308 -0.30052 -0.29936 -0.29343 -0.28378 -0.27859 -0.27554 -0.26729 -0.25754 -0.23865 -0.22368 -0.22090 -0.21593 -0.17264 -0.16961 -0.03962 -0.03596 -0.03280 -0.01059 0.05339 0.05897 0.07676 0.08279 0.08890 0.09491 0.09640 0.09856 0.10054 0.10427 0.10831 0.10947 0.11385 0.11708 0.13351 0.13483 0.13555 0.13862 0.14425 0.14832 0.15087 0.15506 0.15949 0.16223 0.16985 0.17194 0.17648 0.17699 0.18507 0.18812 0.19193 0.19381 0.19871 0.20340 0.20699 0.21021 0.21550 0.21889 0.22206 0.22591 0.22774 0.23512 0.24371 0.25031 0.25310 0.26632 0.27090 0.27360 0.27608 0.28271 0.29103 0.29347 0.29671 0.30284 0.30494 0.30790 0.31240 0.32001 0.32250 0.33415 0.33781 0.33906 0.34429 0.35285 0.35535 0.35722 0.36012 0.36450 0.37383 0.37390 0.37639 0.38139 0.38262 0.38787 0.39711 0.40200 0.40448 0.40735 0.40744 0.41195 0.41586 0.41617 0.42563 0.42989 0.43168 0.43750 0.44046 0.44712 0.45359 0.46786 0.47200 0.47925 0.48372 0.48451 0.49437 0.49647 0.51337 0.51768 0.52599 0.53225 0.55150 0.56171 0.59339 0.61273 0.62366 0.62796 0.63032 0.64001 0.64454 0.65386 0.66367 0.67803 0.69512 0.70448 0.71542 0.72565 0.74267 0.77299 0.79193 0.81795 0.83878 0.85267 0.85828 0.87683 0.88738 0.90015 0.90960 0.91346 0.92060 0.92642 0.93660 0.94025 0.96030 0.96324 0.97277 0.97371 0.98299 0.99410 1.02036 1.02603 1.04209 1.05509 1.05848 1.06488 1.07946 1.08627 1.08951 1.10674 1.11867 1.12515 1.13054 1.13983 1.15866 1.16160 1.16761 1.18096 1.19377 1.20747 1.21682 1.23829 1.25445 1.26637 1.28912 1.30797 1.32353 1.33570 1.35871 1.41051 1.44790 1.47308 1.47593 1.48463 1.65828 1.78650 1.85219 22.32396 22.34383 22.47402 22.52393 22.52991 22.55065 22.55722 22.58577 22.59537 22.60302 22.60484 22.63554 22.65870 22.66404 22.67183 22.67700 22.68296 22.69739 22.73068 22.77827 22.79635 31.57295 41.56256 41.59301 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.244001 -0.294796 -0.157222 0.062782 -0.464690 -0.443610 -0.411726 -0.398712 -0.383950 -0.466409 -0.297610 0.337021 0.118797 -0.563248 -0.368395 0.379340 -0.341195 -0.393592 0.397121 -0.402709 -0.395232 -0.218118 -0.227590 -0.241257 0.174177 0.211696 0.217263 0.189237 0.216595 0.201553 0.192258 0.191131 0.202349 0.199408 0.193618 0.199344 0.252547 0.192873 0.225848 0.249406 0.246643 0.250540 0.221390 0.219045 0.268122 0.225953 0.224954 0.225452 0.227598 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.244001 -0.294796 -0.157222 0.236959 -0.035731 -0.037779 -0.017915 -0.005231 0.009077 -0.014517 0.121111 0.337021 0.118797 -0.313842 -0.121752 0.379340 -0.090655 0.046844 0.397121 -0.134587 -0.169279 0.006835 -0.002138 -0.013659 0.00000 -4.32765001e-01 3.78667607e-01 3.52288364e-01 3.53346658e+02 3.64892297e+00 2.35501674e+02 -2.90149615e+00 9.72042043e+00 1.35004811e+02 -16.9009 -12.7912 -11.2724 -2.7641 -0.0003 0.0003 0.0012 6.7981 24.1680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.1947 -10.8152 22.8599 36.3906 46.7245 80.7430 84.5787 119.0057 135.8086 166.5636 177.1235 202.1076 207.0019 221.7834 231.4277 266.2372 309.3934 321.5900 343.8991 373.9631 401.4449 412.6995 427.2387 431.9194 439.7924 458.0489 468.4707 475.2862 500.4584 532.6672 562.1569 574.9984 602.8143 617.2191 687.4759 702.2549 710.3245 728.3329 741.3433 748.7186 781.9737 792.0651 802.9859 819.5473 844.0515 855.8007 865.1339 874.1775 886.9823 892.6213 909.0091 913.3538 924.4922 926.3182 958.2541 978.9996 982.8811 989.8489 992.2367 995.9809 1004.1126 1019.9572 1028.4622 1046.5763 1051.4456 1058.2188 1076.5395 1083.5965 1104.5282 1112.5024 1119.6737 1145.3663 1151.3093 1168.8841 1171.6412 1185.4374 1189.5921 1206.5887 1208.3064 1219.3222 1221.0433 1243.6567 1253.3753 1257.3348 1260.8812 1266.8746 1278.3350 1303.5974 1310.4045 1313.5513 1329.2503 1334.5233 1339.9680 1345.0860 1347.5751 1353.3304 1369.2423 1385.7516 1393.3359 1394.2882 1435.4892 1439.7244 1458.7019 1461.2021 1463.2565 1466.2824 1471.3072 1471.9630 1475.1279 1480.5069 1486.6539 1491.2036 1589.2995 1596.1657 1619.4823 1635.4246 2815.0205 2823.7216 2848.4925 2927.5752 2965.4602 2967.4437 2972.0903 2974.1208 2981.3309 2986.4356 3028.8732 3031.3277 3038.3384 3042.3568 3050.9695 3055.7247 3111.2987 3126.8262 3127.3132 3139.1822 3140.4147 3152.4470 3158.8164 3172.8531 3175.0272 3.1192 3.6170 4.7565 4.2006 5.0716 4.2051 3.5610 3.1156 3.7900 5.8495 4.3509 3.5084 2.6073 2.2477 3.1935 5.1898 3.5546 2.0544 2.1755 5.0877 2.8392 3.4988 3.2862 3.0033 2.8443 3.6732 2.0908 3.4863 4.2079 3.8196 3.7999 3.7457 6.0461 6.3678 4.1293 2.2562 3.7276 4.3379 1.5972 3.8431 1.5687 2.4284 1.4488 4.0775 2.5817 1.2501 2.3682 1.4717 2.0240 1.4334 1.9099 2.1331 2.1348 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