Gaussian 09 GINC-KIMIK2079 CBGUSER 000194405 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 362.2343999999997 0 1 AuxInfo=1/0/N:28,24,27,25,26,22,23,20,14,19,16,21,13,17,12,10,18,15,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:49OOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s9;s8;s8;s21;s21;s20;s22;s23;s25s26;s24;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s22;s23;s24;s25;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7239.inp" -scrdir="/scratch/" chk=000194405.chk nprocshared=4 mem=3GB #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 000194405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 11 13 10 35 12 36 14 38 11 15 16 16 17 15 19 18 20 21 18 19 11 12 29 30 13 31 14 32 33 34 17 37 18 39 24 40 41 22 23 25 42 26 43 28 44 27 45 27 46 47 48 49 1.4317 1.4594 1.4151 0.9996 1.4337 0.9857 1.4299 0.9835 1.4755 1.4025 1.4421 1.3315 1.407 1.3744 1.363 1.3749 1.4946 1.4548 1.3901 1.3631 1.5569 1.5564 1.1125 1.1177 1.5424 1.1089 1.5334 1.1177 1.1053 1.1074 1.4415 1.0817 1.4312 1.1041 1.5055 1.1218 1.1141 1.4034 1.4036 1.3969 1.0895 1.3972 1.089 1.3302 1.0934 1.399 1.0894 1.399 1.0894 1.0886 1.0817 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 12 14 11 11 15 16 15 18 18 20 18 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 33 5 5 7 5 5 6 6 6 15 8 8 9 7 7 9 8 8 8 24 24 40 8 8 22 21 21 25 21 21 26 20 20 28 22 22 27 23 23 27 25 25 26 24 24 48 1 2 3 4 5 5 5 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 35 36 38 15 16 16 17 19 20 21 21 19 11 12 29 12 29 29 5 10 30 10 30 30 10 13 31 13 31 31 12 14 32 14 32 32 13 33 34 33 34 34 7 17 17 6 37 37 15 18 18 9 17 17 9 39 39 24 40 41 40 41 41 22 23 23 25 42 42 26 43 43 28 44 44 27 45 45 27 46 46 26 47 47 48 49 49 111.5531 110.3474 110.0207 109.8636 128.6382 125.4447 105.6116 106.3469 113.1826 120.9661 122.4428 115.9942 119.6488 109.2648 110.9079 104.1637 104.5523 113.8565 114.1631 108.6172 107.1175 104.7213 112.8627 109.5508 113.5142 108.1802 105.0203 110.3687 106.2741 112.4318 114.1232 106.886 108.3806 103.4959 114.2606 111.7758 111.3109 109.6311 109.7799 103.0718 111.9032 112.1786 109.9114 129.2588 106.1767 124.5598 112.2629 121.2359 126.4998 109.5727 132.9872 117.4391 117.4371 124.9098 117.6334 127.533 116.6973 115.7685 111.7857 109.0727 107.9189 108.9134 112.2169 106.7719 119.5775 119.0379 121.3304 118.9098 120.5129 120.5767 118.8497 120.4877 120.6439 123.0472 114.5355 122.3941 120.3584 119.6463 119.9945 120.3997 119.6067 119.9929 120.1512 119.9261 119.9216 122.9618 124.2494 112.7881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 35 35 35 36 36 36 38 38 38 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 15 15 20 20 21 21 18 18 18 21 21 21 18 18 20 20 19 19 18 18 2 2 2 12 12 12 29 29 29 2 2 2 11 11 11 29 29 29 3 3 3 10 10 10 31 31 31 1 1 1 12 12 12 32 32 32 5 5 7 7 6 6 15 15 8 8 40 40 41 41 8 8 23 23 8 8 22 22 21 21 42 42 21 21 43 43 20 20 44 44 22 22 45 45 23 23 46 46 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 24 24 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 5 10 30 12 14 32 11 12 29 10 13 31 13 33 34 1 10 30 1 10 30 7 17 7 17 6 37 6 37 5 37 15 18 5 17 9 39 9 17 9 17 24 40 41 24 40 41 22 23 22 23 8 17 7 39 1 5 30 1 5 30 1 5 30 3 13 31 3 13 31 3 13 31 1 14 32 1 14 32 1 14 32 4 33 34 4 33 34 4 33 34 6 18 6 18 8 9 8 9 28 44 28 44 28 44 25 42 25 42 26 43 26 43 27 45 27 45 27 46 27 46 48 49 48 49 26 47 26 47 25 47 25 47 -102.1694 20.0206 140.8547 -14.295 109.3022 -132.4302 -79.1474 35.5892 158.8422 73.8191 -173.0078 -49.5718 -65.4852 57.8249 174.893 85.4668 -33.1602 -160.6933 -87.2528 154.1202 26.5872 5.3069 -175.4684 179.1533 -1.6221 175.8139 -4.5806 1.7131 -178.6814 -1.0146 179.4051 -0.0633 -179.6701 178.9354 -0.1604 0.5221 -179.8875 -6.1302 175.5251 -176.9144 4.7409 -80.3723 40.1275 155.7657 90.9794 -148.5209 -32.8826 107.5152 -75.1259 -63.6965 113.6624 -177.9076 0.5603 -0.7528 179.6534 101.5953 -138.9077 -13.4905 -17.1747 102.3223 -132.2605 -142.4293 -22.9323 102.4849 3.3168 -109.0191 125.4512 120.9666 8.6308 -116.899 -113.9727 133.6914 8.1617 -111.9324 128.1822 0.6428 2.5782 -117.3072 115.1534 127.0691 7.1838 -120.3556 83.344 -38.7059 -162.7821 -157.6115 80.3385 -43.7376 -29.8343 -151.8843 84.0396 1.1076 -179.2164 -179.6214 0.0546 -2.3226 179.3356 178.0948 -0.247 -134.8267 46.8901 104.5807 -73.7025 -13.4172 168.2996 177.2924 -2.998 -0.0042 179.7053 -177.453 4.1063 -0.1421 -178.5828 -0.0054 179.6642 -179.7148 -0.0452 0.2996 -179.4 178.7378 -0.9618 -177.9666 1.7055 0.1837 179.8559 0.163 179.7758 -179.5054 0.1074 -0.313 -179.9258 179.3854 -0.2274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 294 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= 22155 NPrTT= 114177 LenC2= 18285 LenP2D= 56186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.45D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00135 0.00245 0.00306 0.00379 0.00443 0.00582 0.00704 0.00962 0.01069 0.01190 0.01461 0.01629 0.01657 0.01680 0.01786 0.01795 0.01940 0.02033 0.02062 0.02082 0.02090 0.02103 0.02112 0.02116 0.02118 0.02140 0.02226 0.02339 0.03007 0.03014 0.03184 0.03376 0.03627 0.03991 0.04046 0.04658 0.04998 0.05018 0.05130 0.05233 0.05933 0.05986 0.06111 0.06369 0.06427 0.07107 0.07383 0.08170 0.08888 0.09869 0.10603 0.11641 0.13101 0.13546 0.14024 0.15007 0.15669 0.15935 0.15981 0.15996 0.16000 0.16001 0.16004 0.16009 0.16026 0.16047 0.16194 0.16387 0.17202 0.18718 0.19272 0.20625 0.21963 0.21992 0.22020 0.22182 0.22516 0.22960 0.23381 0.23889 0.24121 0.24877 0.24968 0.24990 0.25206 0.25238 0.26017 0.27645 0.29557 0.30763 0.31327 0.31499 0.31667 0.31848 0.31911 0.32134 0.32407 0.32741 0.32934 0.33143 0.33232 0.33344 0.33740 0.34431 0.34623 0.34868 0.34882 0.34887 0.34935 0.34972 0.35748 0.35811 0.35864 0.36949 0.37330 0.37918 0.38382 0.38944 0.41014 0.41460 0.41757 0.42028 0.42950 0.44270 0.45243 0.45470 0.45818 0.45887 0.46302 0.46853 0.48318 0.49307 0.49973 0.50267 0.50399 0.51372 0.52399 0.54760 0.56003 0.60151 RFO step: Lambda=-4.50616573D-08. 1 2 0.00092970 0.00000038 0.00000048 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 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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2.10729 2.09871 2.08843 2.09603 2.09684 2.09002 2.09628 2.09098 2.09630 2.09590 2.12290 2.12342 2.03686 -2.10958 0.08677 2.13457 0.21882 2.36359 -1.83982 -2.34838 -0.37172 1.80057 1.72971 -2.57139 -0.40613 -0.93921 1.18899 -3.02088 1.28726 -0.82485 -2.93939 -1.76406 2.40702 0.29248 0.09864 -3.07193 -3.11981 -0.00719 3.07975 -0.06328 0.01141 -3.13162 -0.01025 3.13283 0.00524 3.11370 3.09916 -0.00758 0.01232 -3.13486 0.06446 -3.04189 -2.92500 0.25184 -1.51696 0.58773 2.64142 1.48116 -2.69734 -0.64365 1.14914 -2.04222 -1.84357 1.24826 -3.11022 -0.00120 -0.00848 3.13868 1.68474 -2.45457 -0.35891 -0.35142 1.79245 -2.39508 -2.48071 -0.33684 1.75882 0.49611 -1.53150 2.66384 2.50276 0.47515 -1.61270 -1.65623 2.59935 0.51150 -2.47691 1.75049 -0.44188 -0.42813 -2.48392 1.60690 1.63239 -0.42339 -2.61576 1.03581 -1.11483 3.07170 3.08481 0.93417 -1.16248 -1.01260 3.11994 1.02329 0.00140 -3.11328 3.11436 -0.00032 0.00415 -3.10202 3.11112 0.00496 -2.01330 1.13856 2.18974 -0.94158 0.07877 -3.05256 3.10646 -0.03733 0.01507 -3.12873 -3.10078 0.06692 -0.00895 -3.12444 -0.01176 3.13543 3.13206 -0.00393 -0.00050 -3.13093 3.11471 -0.01573 -3.12671 0.01284 0.00407 -3.13957 0.00238 -3.13946 3.13834 -0.00349 0.00378 -3.13757 3.13417 -0.00718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.005065 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.952372e-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 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 11 13 10 35 12 36 14 38 11 15 16 16 17 15 19 18 20 21 18 19 11 12 29 30 13 31 14 32 33 34 17 37 18 39 24 40 41 22 23 25 42 26 43 28 44 27 45 27 46 47 48 49 1.4738 1.4952 1.4587 1.0003 1.4745 0.9889 1.4636 0.9922 1.4679 1.4015 1.4077 1.3389 1.412 1.3672 1.3664 1.3784 1.4992 1.4501 1.3835 1.3599 1.5477 1.562 1.1055 1.1039 1.5412 1.1034 1.5307 1.1064 1.1107 1.1035 1.4289 1.0883 1.4361 1.0945 1.5165 1.1033 1.1037 1.4135 1.4138 1.411 1.0949 1.4119 1.0957 1.3556 1.0985 1.4141 1.0955 1.4144 1.0956 1.0956 1.0959 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 12 14 11 11 15 16 15 18 18 20 18 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 33 5 5 7 5 5 6 6 6 15 8 8 9 7 7 9 8 8 8 24 24 40 8 8 22 21 21 25 21 21 26 20 20 28 22 22 27 23 23 27 25 25 26 24 24 48 1 2 3 4 5 5 5 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 35 36 38 15 16 16 17 19 20 21 21 19 11 12 29 12 29 29 5 10 30 10 30 30 10 13 31 13 31 31 12 14 32 14 32 32 13 33 34 33 34 34 7 17 17 6 37 37 15 18 18 9 17 17 9 39 39 24 40 41 40 41 41 22 23 23 25 42 42 26 43 43 28 44 44 27 45 45 27 46 46 26 47 47 48 49 49 110.4637 106.0974 109.9588 107.1723 128.7301 125.0636 106.052 104.3775 111.5279 119.4132 122.9077 117.1371 119.7189 107.3574 109.7898 110.4289 104.6848 111.9406 112.3828 110.2569 106.878 108.5502 115.1613 106.9316 108.9143 110.17 108.4226 112.5327 104.3006 109.3944 111.7031 106.1797 106.8652 107.9781 114.7145 110.0097 110.7388 111.2482 111.3422 105.6191 109.1037 109.9594 109.5142 127.6618 105.5421 126.7736 113.5653 121.5105 124.9242 110.4592 133.2411 116.2757 117.1344 125.1257 117.7102 127.9903 116.2513 115.7577 112.3347 107.2589 107.3216 109.6789 110.5749 109.5725 120.2647 119.4095 120.264 119.7429 119.5764 120.6805 119.7969 119.575 120.6109 124.1878 115.0715 120.7381 120.2477 119.6576 120.094 120.1399 119.7486 120.1084 119.8037 120.1082 120.0881 121.635 121.6628 116.7021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 11 11 11 35 35 35 36 36 36 38 38 38 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 15 15 20 20 21 21 18 18 18 21 21 21 18 18 20 20 19 19 18 18 2 2 2 12 12 12 29 29 29 2 2 2 11 11 11 29 29 29 3 3 3 10 10 10 31 31 31 1 1 1 12 12 12 32 32 32 5 5 7 7 6 6 15 15 8 8 40 40 41 41 8 8 23 23 8 8 22 22 21 21 42 42 21 21 43 43 20 20 44 44 22 22 45 45 23 23 46 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 24 24 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 5 10 30 12 14 32 11 12 29 10 13 31 13 33 34 1 10 30 1 10 30 7 17 7 17 6 37 6 37 5 37 15 18 5 17 9 39 9 17 9 17 24 40 41 24 40 41 22 23 22 23 8 17 7 39 1 5 30 1 5 30 1 5 30 3 13 31 3 13 31 3 13 31 1 14 32 1 14 32 1 14 32 4 33 34 4 33 34 4 33 34 6 18 6 18 8 9 8 9 28 44 28 44 28 44 25 42 25 42 26 43 26 43 27 45 27 45 27 46 27 46 48 49 48 49 26 47 26 47 25 47 25 -120.876 4.9674 122.2978 12.5561 135.4349 -105.3958 -134.6412 -21.3919 103.0714 99.1203 -147.3192 -23.2508 -53.8273 68.1064 -173.1022 73.7887 -47.2274 -168.3829 -101.0521 137.9318 16.7763 5.6297 -176.015 -178.7629 -0.4075 176.4699 -3.6181 0.6559 -179.432 -0.5947 179.4967 0.3104 178.4093 177.5821 -0.4396 0.7055 -179.6212 3.6836 -174.2828 -167.6253 14.4083 -86.9485 33.6397 151.3081 84.8558 -154.556 -36.8875 65.9044 -116.9478 -105.5897 71.5582 -178.1889 -0.0677 -0.4834 179.842 96.5075 -140.6545 -20.5828 -20.1472 102.6908 -137.2375 -142.1495 -19.3115 100.7602 28.4553 -87.717 152.6582 143.4199 27.2476 -92.3773 -94.8677 148.96 29.3352 -141.9397 100.2799 -25.3441 -24.555 -142.3355 92.0405 93.498 -24.2825 -149.9065 59.3576 -63.8668 176.0086 176.7489 53.5245 -66.6001 -58.0077 178.768 58.6433 0.0713 -178.3844 178.4459 -0.0097 0.2208 -177.7349 178.2344 0.2787 -115.3748 65.2164 125.4436 -53.9652 4.4951 -174.9137 177.9827 -2.1473 0.8594 -179.2706 -177.6622 3.8353 -0.5143 -179.0169 -0.6693 179.6495 179.4622 -0.219 -0.0229 -179.3856 178.4639 -0.8988 -179.1436 0.7372 0.2334 -179.8859 0.1361 -179.8786 179.8159 -0.1988 0.2115 -179.7738 179.5719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.2343999999997 AuxInfo=1/0/N:28,24,27,25,26,22,23,20,14,19,16,21,13,17,12,10,18,15,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:49OOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s9;s8;s8;s21;s21;s20;s22;s23;s25s26;s24;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s22;s23;s24;s25;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.220318 0.000000 3.282981 2.510273 0.000000 3.069221 5.792520 4.484812 0.000000 2.361284 3.621511 4.627889 4.613387 0.000000 4.331155 5.823607 6.897480 5.909324 2.303824 0.000000 3.728220 4.382595 4.537163 4.693242 2.509080 3.645388 0.000000 6.739660 8.009967 8.663991 7.349894 4.761787 3.179169 4.255298 0.000000 5.789267 6.712807 6.953725 6.198009 4.121802 3.784639 2.445309 2.363006 0.000000 2.405364 1.415123 2.422875 4.791702 2.527056 4.787781 3.022328 6.775543 5.395956 0.000000 1.431701 2.424926 3.460373 4.313376 1.475502 3.710871 3.196406 6.205190 5.294108 1.556882 0.000000 2.411792 2.448883 1.433685 3.781932 3.368789 5.573763 3.156094 7.238919 5.574130 1.556418 2.462523 0.000000 1.459428 3.381402 2.362359 2.422630 3.247473 5.273217 3.584418 7.166490 5.785804 2.479317 2.390583 1.542429 0.000000 2.427428 4.739807 3.568877 1.429928 3.618499 5.168975 3.360220 6.537663 5.127735 3.592729 3.356628 2.583379 1.533357 0.000000 3.269940 4.360958 4.996788 4.733955 1.402504 2.327331 1.374362 3.754792 2.740571 3.060303 2.593914 3.594090 3.669792 3.583681 0.000000 3.276414 4.769116 5.973526 5.375349 1.442095 1.331539 3.618629 4.422684 4.541127 3.870145 2.593195 4.764195 4.417280 4.642167 2.266108 0.000000 4.342160 5.644582 6.423117 5.566176 2.274072 1.407009 2.492874 2.488120 2.413702 4.425661 3.722088 5.018626 4.921653 4.623640 1.441491 2.192549 0.000000 5.546430 6.734955 7.300450 6.269299 3.613558 2.602677 2.883932 1.374882 1.390058 5.461103 4.997194 5.877761 5.882069 5.324183 2.455090 3.606688 1.431175 0.000000 5.000639 5.671174 5.703940 5.470652 3.647127 4.110307 1.363027 3.613828 1.363070 4.347285 4.528466 4.372607 4.774752 4.237352 2.285083 4.479951 2.729439 2.380087 0.000000 7.971942 9.176831 9.638824 8.228579 6.095833 4.665538 5.127022 1.494566 2.788042 7.906209 7.493154 8.225579 8.219297 7.433227 4.943010 5.886010 3.846779 2.497718 4.149669 0.000000 7.073645 8.521112 9.391343 7.867819 5.076904 2.990451 5.239293 1.454811 3.724385 7.374336 6.548256 7.978529 7.745283 7.205604 4.411766 4.321320 2.976519 2.480487 4.858755 2.501222 0.000000 7.575595 9.431825 10.125236 7.990803 5.854126 3.733570 6.128489 2.470131 4.626423 8.248851 7.278117 8.713325 8.256919 7.562026 5.283584 4.993840 3.892913 3.465856 5.756108 3.113774 1.403398 0.000000 7.329311 8.419857 9.645879 8.609589 5.160585 3.014635 5.697644 2.463530 4.496186 7.435488 6.594939 8.286008 8.164294 7.871127 4.731421 4.236674 3.358417 3.221693 5.496355 3.524837 1.403627 2.447086 0.000000 8.203168 9.791332 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3.280723 1.088347 3.233603 4.633387 5.511074 6.833200 5.099639 5.021045 5.559846 7.613776 5.396129 5.906677 5.829941 8.612550 4.309371 2.460300 5.550778 5.611515 5.689369 6.930813 5.641559 7.098978 0.000000 2.403153 5.402801 4.972950 0.992246 4.336535 5.809715 4.813080 7.600231 6.534000 4.668456 3.837668 4.024640 2.584491 1.996044 4.716986 5.081414 5.602161 6.486394 5.774187 8.678752 7.949787 7.431007 9.121680 8.654244 8.191026 9.752262 9.331101 9.670463 5.522855 4.381206 4.294084 2.918759 2.430351 2.871625 5.559886 5.728737 5.347571 0.000000 5.452374 6.408267 5.640251 6.146614 4.545401 5.205779 2.094778 4.439872 2.083511 4.999387 5.220797 4.613336 5.300749 5.019786 3.257428 5.483164 3.820970 3.337938 1.094538 4.642612 5.769522 6.325604 6.781307 4.945142 7.707130 8.086932 8.494322 6.261677 4.532445 6.257641 3.572740 6.362390 4.033772 5.339262 6.623177 5.399464 6.536108 6.216865 0.000000 7.936976 8.986804 9.128754 9.066722 6.061816 5.017074 4.759371 2.108638 2.378607 7.644959 7.369501 7.898905 8.421177 8.283200 4.802835 6.094802 3.982710 2.590884 3.630431 1.103348 3.379520 4.441330 3.972393 2.155034 5.693565 5.336199 6.069253 3.272558 6.977828 8.101114 7.071349 9.511289 7.244844 8.898431 9.535053 8.998574 7.098302 8.780289 4.001146 0.000000 8.815713 10.001903 10.472048 10.053407 6.786131 5.171795 6.040213 2.109698 3.759035 8.724879 8.211519 9.158421 9.534446 9.446163 5.724838 6.441114 4.554282 3.323409 5.102391 1.103674 2.607022 3.713107 2.807220 2.166651 4.680030 3.998856 4.799637 2.668935 8.102623 8.783837 8.444468 10.600847 8.438498 10.181704 10.666001 10.445136 7.306473 9.622464 5.655119 1.803152 0.000000 6.446433 8.671055 9.250391 7.303884 5.026487 3.357866 5.235475 2.701866 4.086562 7.451437 6.336856 7.778405 7.478986 7.243444 4.444129 4.423911 3.307767 3.081037 4.979029 3.660508 2.173652 1.094918 3.440035 3.579290 2.183240 3.922732 3.445681 4.101917 7.350027 6.787194 7.359829 8.424954 6.411838 8.191815 9.380334 9.592101 5.081491 6.642895 5.863342 4.529545 4.138849 0.000000 8.434156 9.245369 10.363727 10.262406 6.126883 4.138844 6.302200 2.685734 4.729167 8.205434 7.554429 9.048535 9.419512 9.703144 5.518178 5.372028 4.201017 3.691390 5.855842 3.154944 2.174592 3.440714 1.095736 4.421840 3.921691 2.183949 3.445913 4.934672 7.580738 7.820445 8.595157 10.374602 8.867177 10.580318 10.067918 10.465984 5.968951 9.662985 6.698328 3.687841 2.604371 4.338254 0.000000 7.793029 9.638201 9.419301 8.173326 6.456450 5.517321 5.087131 2.875340 2.908013 8.204788 7.685559 8.115189 8.239810 7.685481 5.203099 6.539735 4.482143 3.205257 3.984703 2.217786 3.834179 4.112235 4.957190 1.098547 5.391161 6.057736 6.244070 2.137039 7.834763 8.508209 7.268570 9.331334 6.595733 8.284466 10.115563 9.408860 7.533372 7.919828 4.254614 2.528347 3.118077 3.666992 5.207652 0.000000 7.901833 10.079558 11.084476 8.891017 6.535551 4.568740 7.414555 4.653203 6.460789 9.073191 7.755806 9.621567 9.163556 9.082030 6.373736 5.503065 5.184215 5.269805 7.347321 5.566798 3.434414 2.172791 3.921703 5.572497 1.095526 3.441076 2.180206 5.644108 9.052900 7.887886 9.398713 9.964620 8.420789 10.112629 10.895593 11.547201 5.720190 8.069337 8.298022 6.567847 5.622960 2.511832 5.017192 5.921795 0.000000 9.615586 10.602568 12.050574 11.466062 7.437223 5.190262 8.217250 4.645126 6.891046 9.724600 8.802519 10.695349 10.827423 11.162068 7.181381 6.314288 5.810354 5.656243 7.977249 5.240960 3.436510 3.923453 2.174593 6.138585 3.441172 1.095590 2.180721 6.260515 9.262267 8.818851 10.412639 11.682873 10.429615 12.147013 11.517231 12.302582 6.547839 10.714332 8.915556 6.012819 4.598711 5.018304 2.513534 6.976251 4.348459 0.000000 9.382291 10.971533 12.363947 10.874637 7.605654 5.364624 8.668406 5.369739 7.563662 10.099093 8.885275 10.939561 10.713255 10.894660 7.525634 6.366026 6.193818 6.251845 8.573272 6.168872 3.920275 3.442008 3.441993 6.596472 2.180429 2.180521 1.095610 6.560895 9.898368 8.843359 10.752228 11.498574 10.240901 11.943544 11.883551 12.774597 6.429844 10.029163 9.566225 7.141230 5.800379 4.351831 4.352326 7.260617 2.512981 2.513268 0.000000 9.961228 11.977669 11.862412 10.174188 8.604706 7.260498 7.522848 4.464081 5.316273 10.567857 9.900282 10.528292 10.525127 9.894213 7.468611 8.424019 6.523507 5.302686 6.466056 3.539433 4.809484 4.826627 5.625483 2.144080 5.667625 6.356438 6.378972 1.095852 10.217891 10.628366 9.719285 11.592459 8.831312 10.516172 12.506914 11.885266 9.303289 9.852935 6.727259 4.185722 3.761660 4.567348 5.989421 2.491942 6.047244 7.167327 7.198994 0.000000 10.192281 11.887785 12.122923 10.896144 8.468644 6.807233 7.646487 3.831138 5.310254 10.542059 9.874214 10.764230 10.900310 10.517832 7.397348 8.091704 6.240911 5.011336 6.628918 2.802310 3.940422 4.312064 4.342510 2.145777 5.011083 5.032503 5.337965 1.097526 10.067254 10.489532 10.007887 11.973183 9.470137 11.228177 12.514894 12.139168 8.918564 10.476525 7.046478 3.606644 2.473586 4.491953 4.567776 3.121629 5.639896 5.680501 6.151885 1.867177 0.000000 0.3361507 0.0910443 0.0844146 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= 305 306 306 307 307 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 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= 22155 NPrTT= 114177 LenC2= 18068 LenP2D= 55244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.28D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 304 305 305 305 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1309.13280657411 -1309.15497288814 -0.022166314023 -1309.46309423171 -0.308121343570 -1309.49754489587 -0.034450664158 -1309.52828099110 -0.030736095238 -1309.53170854447 -0.003427553371 -1309.53211314518 -0.000404600705 -1309.53219123416 -0.000078088983 -1309.53219894150 -0.000007707332 -1309.53221189443 -0.000012952931 -1309.53221835435 -0.000006459922 -1309.53221749113 0.000000863222 -1309.53221855770 -0.000001066569 -1309.53221857828 -0.000000020588 -1309.53221858059 -0.000000002311 -1309.53221858077 -0.000000000179 -1309.53221858086 -0.000000000088 -1309.53221858 17 1.304150635805e+03 -8.353650741601e+03 3.091612089873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.83901086e-01 -1.15984626e-02 6.74198456e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 7 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 0.009486895 0.021789651 0.001658940 0.023421725 -0.001250949 0.023933295 0.027510221 -0.004845079 -0.005636165 0.004890584 0.019048741 -0.019328312 -0.016135398 0.008748041 0.009758236 -0.005353591 0.006800982 0.001917060 0.007678894 0.002680973 0.003989952 -0.003460589 0.002752357 -0.001317649 -0.002071418 0.001604572 0.001222586 -0.020094517 0.000440817 0.006553464 -0.013626947 0.001986376 0.003771497 -0.004437574 -0.001981938 -0.008672162 -0.002252676 -0.008291451 -0.008143864 0.003478144 -0.009352247 -0.005306866 -0.012731107 -0.005464019 -0.002522004 0.010280097 -0.023186206 -0.010738948 0.014205062 0.003536848 0.003341064 0.002025540 -0.009355889 -0.001086389 -0.003433251 0.001440435 -0.000737881 0.001083021 -0.013874205 0.008625829 0.004834677 -0.013187324 -0.003286428 0.001335648 -0.002818301 -0.005306513 0.000777845 -0.002564066 0.000273082 0.014256117 -0.004559147 0.012469592 -0.003985119 0.008650768 -0.004969987 0.000256569 -0.000799798 0.010675614 -0.003566666 0.008622150 0.004133457 -0.016657637 0.005821329 -0.017754281 0.001103349 0.008992995 -0.006860863 -0.007597164 -0.011290340 -0.001775287 -0.003800800 0.006556754 0.003049577 -0.006999677 -0.010710137 -0.005306697 0.000226743 -0.006044004 0.004050873 -0.000761972 -0.001272298 0.005926338 -0.004352666 -0.003308467 -0.001568019 0.001857803 -0.003817687 0.001140685 0.001108146 0.003428687 0.002462198 -0.000746344 0.004909142 0.002927024 -0.000644413 0.005409121 0.003282287 0.002428493 0.010156625 0.000818544 0.005758895 0.001568783 -0.003761423 0.000461381 -0.001107647 -0.002609380 0.000722858 -0.003482240 0.000633035 0.001639091 -0.000306877 -0.003351065 -0.001467124 0.003352917 -0.002334129 -0.000157689 0.000325322 0.004251739 -0.001840027 0.003953303 0.002167978 0.003795181 0.002283195 -0.010720472 -0.008448611 -0.001990570 0.010060840 0.027510221 0.008009983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1309.55585110575 -1309.55592030777 -0.000069202028 -1309.55591982595 0.000000481826 -1309.55605988667 -0.000140060718 -1309.55606303447 -0.000003147806 -1309.55606050636 0.000002528112 -1309.55606483706 -0.000004330702 -1309.55606513346 -0.000000296396 -1309.55606513559 -0.000000002132 -1309.55606513586 -0.000000000270 -1309.55606513599 -0.000000000130 -1309.55606513596 0.000000000029 -1309.55606514 12 1.303502839463e+03 -8.277312460461e+03 3.053741384695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.689119 0.694394 0.700199 0.707512 0.710973 0.724678 0.758564 0.764926 0.776195 0.787995 0.792165 0.803299 0.806967 0.821732 0.827925 0.832021 0.844823 0.852927 0.869871 0.870676 0.881944 0.891656 0.903181 0.911500 0.915803 0.923409 0.934629 0.949731 0.959353 0.963062 0.977157 0.979874 1.004673 1.008206 1.015929 1.031271 1.038396 1.051409 1.056218 1.059183 1.077118 1.096185 1.104220 1.113061 1.121376 1.130601 1.141358 1.151807 1.158692 1.172771 1.191242 1.198853 1.207008 1.226355 1.241026 1.257068 1.266646 1.313123 1.328569 1.338982 1.374875 1.419880 1.473511 1.481780 1.501158 1.523630 1.544566 1.617675 1.661859 1.690582 1.775458 1.797800 22.306926 22.373674 22.398678 22.403570 22.459405 22.496414 22.509148 22.532493 22.553823 22.559212 22.595674 22.606319 22.614295 22.634928 22.638378 22.669846 22.688247 22.733436 22.769284 31.482955 31.520730 31.536835 31.567134 31.596797 41.487803 41.495362 41.539345 41.548562 29.118247 29.117190 29.117798 29.118883 22.043768 22.045187 22.045490 22.046426 22.045395 15.959438 15.955938 15.952760 15.954583 15.958059 15.958213 15.955866 15.957783 15.955921 15.951412 15.958504 15.957364 15.954547 15.955950 15.954776 15.955595 15.956154 15.956718 15.956902 2.153693 2.211892 2.222086 2.609805 2.355505 2.079241 1.888577 2.067805 2.070444 1.580676 1.671538 1.809295 1.760165 1.771857 1.611354 1.701445 1.641408 1.729472 1.677689 1.696077 1.755135 1.610034 1.463224 1.628021 1.472309 1.402015 1.455443 1.642465 1.442787 1.491817 1.424176 1.616970 1.350606 1.361649 1.396478 1.457832 1.408301 1.572159 1.367413 1.239697 1.508408 1.557101 1.393985 1.375937 1.415584 1.194800 1.487710 1.464660 1.386257 1.557392 1.305376 1.010688 1.333643 2.018310 1.431103 1.284810 1.368171 2.087969 2.240642 2.201402 1.964773 2.036874 1.794628 1.665716 1.416174 1.454631 1.779855 1.460265 2.215177 1.708536 2.133714 2.033675 1.730036 1.760320 1.759266 1.506437 1.480803 1.450485 1.965731 1.791195 1.879007 1.891360 1.833017 1.873939 1.627291 1.777989 1.585983 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2.704028 2.300189 2.353881 2.671877 2.623040 2.663239 2.512520 2.760647 2.569431 2.687168 2.815424 2.769120 2.582961 2.640075 2.801933 2.707532 2.940376 2.791248 2.601716 2.744066 2.780417 2.901895 2.732041 2.796015 2.924714 2.909100 2.832090 2.807803 2.843448 2.818138 2.876199 2.915711 2.867482 2.854486 2.909540 2.833876 2.806898 2.880178 2.784532 2.669175 2.807829 2.713195 2.775085 2.688839 2.846947 2.795904 2.906541 2.928313 2.925212 2.747165 2.740541 2.866005 3.037414 2.864475 2.952679 3.026052 3.046138 3.449512 3.893856 3.324772 3.394513 3.757433 4.205788 4.379261 4.686648 4.933710 5.039265 5.302111 57.406448 57.408764 57.397380 57.414711 57.400756 57.397845 57.411163 57.405485 57.402663 57.402062 57.396125 57.392861 57.398871 57.373846 57.395390 57.396467 57.394950 57.394983 57.382662 80.073301 80.070540 80.069313 80.070180 80.070107 105.848121 105.851080 105.844346 105.844453 1.303502839463D+03 PT23650.400S 2017-10-21T04:11:58.000+02:00 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 O O N N 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 -0.231811 -0.429204 -0.457335 -0.427041 -0.176269 -0.039526 -0.064415 -0.227374 -0.090596 -0.171990 -0.141182 -0.204519 -0.086550 -0.347955 0.140667 -0.212050 -0.103653 0.152452 -0.402138 -0.455314 0.435968 -0.340405 -0.357262 -0.020211 -0.222790 -0.209272 -0.244497 -0.598532 0.292536 0.256770 0.275852 0.281643 0.227108 0.214532 0.359914 0.360078 0.273026 0.346301 0.240418 0.258184 0.227782 0.261406 0.257466 0.259677 0.230780 0.229816 0.231431 0.222453 0.225631 0.00000 -14.04794 -14.01286 -14.00857 -14.00386 -10.01054 -9.99997 -9.98522 -9.97532 -9.97439 -9.97186 -9.97059 -9.95999 -9.95168 -9.94788 -9.94361 -9.94009 -9.91359 -9.91310 -9.91202 -9.91183 -9.91151 -9.90940 -9.89974 -0.98293 -0.96797 -0.94987 -0.93141 -0.91917 -0.91547 -0.88545 -0.83652 -0.81019 -0.77582 -0.72545 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1.32857 1.33898 1.37488 1.41988 1.47351 1.48178 1.50116 1.52363 1.54457 1.61767 1.66186 1.69058 1.77546 1.79780 22.30693 22.37367 22.39868 22.40357 22.45941 22.49641 22.50915 22.53249 22.55382 22.55921 22.59567 22.60632 22.61429 22.63493 22.63838 22.66985 22.68825 22.73344 22.76928 31.48296 31.52073 31.53683 31.56713 31.59680 41.48780 41.49536 41.53934 41.54856 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 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6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13241 0.85933 0.94494 0.92165 1.19751 1.15764 1.04937 0.36335 0.38640 0.27427 1.13233 0.85946 0.94379 0.91832 0.99038 1.28225 1.17001 0.23471 0.48644 0.43261 1.13234 0.85946 0.94262 0.91703 1.08315 1.02189 1.33375 0.37948 0.24625 0.55166 1.13236 0.85948 0.94787 0.90478 1.27056 0.96127 1.20392 0.47011 0.23095 0.45693 1.15922 0.83093 0.83161 0.69994 0.98010 1.03878 1.06922 0.07490 0.19094 0.28783 1.15985 0.83017 0.89089 0.78908 1.05222 0.93946 0.90464 0.09911 0.17716 0.20294 1.15971 0.83031 0.88031 0.75443 1.11294 0.91916 0.90995 0.22650 0.09774 0.17833 1.15914 0.83102 0.81144 0.76883 0.94847 1.00846 1.13050 0.06788 0.15146 0.35564 1.15968 0.83038 0.87713 0.74797 1.04086 0.96820 0.94177 0.08833 0.18159 0.25522 1.17443 0.81405 0.74336 0.56877 0.81907 0.90043 0.83566 0.03982 0.15147 0.09579 1.17449 0.81400 0.75484 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0.19620 0.17714 0.11214 1.17450 0.81416 0.76483 0.43731 0.93280 0.75534 0.88235 0.05106 0.19520 0.01928 1.17442 0.81414 0.75676 0.52402 0.79954 0.92899 0.87581 0.15986 0.12114 0.05430 1.17442 0.81415 0.75626 0.52185 0.80673 0.90606 0.89126 0.21435 -0.04999 0.17102 1.17442 0.81417 0.75607 0.53790 0.80203 0.92658 0.87257 0.19146 0.09417 0.06977 1.17447 0.81428 0.75669 0.58682 0.91787 0.75384 0.93233 0.13020 0.26757 0.23125 0.51563 0.23212 0.51125 0.23819 0.50732 0.19241 0.51137 0.22995 0.51139 0.28026 0.51396 0.26659 0.46796 0.16344 0.48371 0.15025 0.51150 0.21415 0.48329 0.16262 0.51677 0.24055 0.50681 0.24168 0.51393 0.26744 0.51409 0.24028 0.51429 0.24152 0.51277 0.23649 0.51561 0.25698 0.51576 0.25765 0.51567 0.25563 0.51253 0.27040 0.51240 0.27178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N 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 -0.286856 -0.450287 -0.467643 -0.438226 -0.163466 -0.045501 -0.069374 -0.232829 -0.091117 -0.142843 -0.047204 -0.253789 -0.039518 -0.337267 0.146632 -0.226232 -0.096513 0.166059 -0.404696 -0.448891 0.474322 -0.339907 -0.380101 -0.026815 -0.208978 -0.206101 -0.239148 -0.565325 0.252253 0.250563 0.300269 0.258687 0.208353 0.219451 0.368594 0.366034 0.274352 0.354091 0.242674 0.251506 0.218630 0.245635 0.244191 0.250732 0.227412 0.226595 0.228700 0.217075 0.215818 0.00000 -9.33770021e-01 -9.15516547e-01 5.22611177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3734 -2.3270 1.3283 3.5795 -162.2683 -150.0256 -171.0179 -20.2027 1.2231 5.9756 -1.1644 11.0783 -9.9140 -20.2027 1.2231 5.9756 -139.2385 -67.0173 46.6703 20.3607 -103.7224 61.8709 -89.8341 -33.9418 19.9938 35.6078 -12858.3373 -1988.9286 -2326.5512 170.7956 267.3036 379.1092 -319.5397 368.3461 -236.4184 -2222.6836 -2647.9870 -739.1084 61.6224 50.3380 96.3692 0 -1309.5560651 3.202E-9 1.416E-5 -0.8656781,8.2364712,-7.3707931,-15.0201774,0.9093773,4.4427259 C01 [X(C19H21N5O4)] -0.93377 -0.9155165 0.5226112 @ 0.000015998 -0.000043003 -0.000015721 -0.000028818 -0.000022116 -0.000003200 0.000023702 -0.000023211 0.000011871 0.000002098 0.000022724 -0.000012573 0.000030297 0.000023971 0.000049628 -0.000027019 0.000017656 0.000005701 0.000013098 -0.000001741 0.000003938 0.000001149 -0.000003146 0.000004105 0.000008315 0.000004210 -0.000012906 0.000042583 -0.000015774 0.000019062 -0.000031862 0.000016335 -0.000010089 -0.000026546 0.000021147 -0.000004780 -0.000031699 0.000046707 0.000031908 -0.000015551 -0.000017516 -0.000000741 -0.000022810 -0.000004515 -0.000043240 0.000018332 -0.000016238 -0.000002422 0.000009603 -0.000018581 -0.000010262 0.000002680 -0.000005544 0.000012128 -0.000009115 -0.000001185 -0.000007040 -0.000004874 0.000009857 -0.000019033 -0.000003003 -0.000000820 0.000019827 0.000013115 -0.000003021 -0.000000210 0.000001511 -0.000003216 0.000002978 0.000012451 -0.000005433 -0.000004800 0.000003022 -0.000004204 0.000004656 -0.000004144 -0.000006998 0.000001783 0.000001945 0.000000778 0.000002233 -0.000017844 0.000011416 0.000000799 0.000001537 -0.000000143 -0.000004627 0.000004958 -0.000004774 0.000005614 0.000004181 -0.000002099 -0.000007655 0.000003914 -0.000002739 -0.000008620 0.000007565 0.000014228 -0.000010388 0.000003473 0.000012359 0.000000223 -0.000004628 0.000014002 -0.000008077 -0.000000857 0.000001029 -0.000014953 -0.000008354 -0.000005219 0.000008783 0.000004106 0.000002352 0.000017701 0.000002445 0.000003208 -0.000006839 0.000001218 0.000000199 -0.000007667 -0.000004157 0.000002532 0.000002512 -0.000005527 0.000001680 0.000000967 0.000004509 -0.000010907 -0.000008570 -0.000001735 0.000005090 -0.000003325 -0.000000402 0.000000311 0.000011376 -0.000002618 -0.000008129 0.000001510 -0.000000543 -0.000009781 0.000012708 0.000007250 0.000006155 -0.000001968 0.000007050 0.000002108 -0.000002303 362.2343999999997 AuxInfo=1/0/N:28,24,27,25,26,22,23,20,14,19,16,21,13,17,12,10,18,15,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:49OOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s9;s8;s8;s21;s21;s20;s22;s23;s25s26;s24;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s22;s23;s24;s25;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000194405 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H21N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2343999999997 0 1 AuxInfo=1/0/N:28,24,27,25,26,22,23,20,14,19,16,21,13,17,12,10,18,15,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:49OOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s9;s8;s8;s21;s21;s20;s22;s23;s25s26;s24;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s22;s23;s24;s25;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8665.inp" -scrdir="/scratch/" chk=000194405-Freq.chk nprocshared=4 mem=3GB #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 000194405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000048 0.127248 0.024761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.377152e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2610.5121893188 322 756 322 101 101 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 0 362.2343999999997 AuxInfo=1/0/N:28,24,27,25,26,22,23,20,14,19,16,21,13,17,12,10,18,15,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:49OOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s9;s8;s8;s21;s21;s20;s22;s23;s25s26;s24;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s22;s23;s24;s25;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.191232 0.000000 3.613432 2.652286 0.000000 2.853623 5.538482 4.624233 0.000000 2.413513 3.655260 4.772486 4.883333 0.000000 4.444612 5.788868 7.030237 6.508742 2.298142 0.000000 3.553468 4.649456 4.484613 4.957748 2.484924 3.654910 0.000000 6.742413 8.128365 8.675392 8.084234 4.751212 3.198038 4.264042 0.000000 5.682023 6.936269 6.887572 6.766340 4.093720 3.789265 2.450288 2.356615 0.000000 2.427305 1.458666 2.490412 4.814737 2.545974 4.770597 3.196008 6.840973 5.521080 0.000000 1.473797 2.422796 3.681005 4.282367 1.467946 3.695547 3.157793 6.186918 5.258702 1.547661 0.000000 2.427975 2.471927 1.474456 3.867006 3.394685 5.628608 3.164023 7.293634 5.609326 1.562012 2.461868 0.000000 1.495204 3.144453 2.446523 2.471640 3.480363 5.642797 3.733422 7.544905 6.065728 2.450376 2.438965 1.541169 0.000000 2.430373 4.640185 3.404682 1.463592 4.232952 6.097304 3.877730 7.521269 5.917416 3.761122 3.599917 2.586680 1.530708 0.000000 3.227147 4.529744 5.064748 5.124142 1.401517 2.333653 1.367161 3.740309 2.712570 3.177179 2.587177 3.642777 3.940884 4.311089 0.000000 3.408387 4.645513 6.111848 5.798860 1.407709 1.338929 3.581267 4.431955 4.514482 3.781347 2.551625 4.769321 4.702611 5.398902 2.244318 0.000000 4.346784 5.730723 6.487225 6.134433 2.253708 1.411991 2.499976 2.498067 2.413331 4.477319 3.695541 5.066388 5.257667 5.517473 1.428901 2.173784 0.000000 5.511617 6.878505 7.303870 6.912048 3.593325 2.614264 2.889529 1.378421 1.383497 5.542227 4.969688 5.924618 6.222154 6.239208 2.433299 3.596227 1.436090 0.000000 4.838073 5.952012 5.608737 5.872957 3.617961 4.112191 1.366406 3.607235 1.359901 4.512466 4.491296 4.394019 4.971255 4.845012 2.259912 4.442190 2.726940 2.372510 0.000000 7.960233 9.276796 9.568286 9.060221 6.064524 4.684840 5.100954 1.499158 2.747873 7.941693 7.452154 8.250845 8.600286 8.433660 4.902436 5.886475 3.845351 2.485402 4.103918 0.000000 7.127669 8.629548 9.486047 8.573401 5.105342 3.053931 5.256723 1.450123 3.708221 7.452559 6.566936 8.061828 8.146726 8.199361 4.422904 4.390066 3.007839 2.484921 4.849239 2.516648 0.000000 6.953378 8.889132 9.711897 8.128781 5.246619 3.224003 5.649344 2.483365 4.380717 7.730664 6.633035 8.245689 8.063108 7.994683 4.735358 4.437254 3.412818 3.186294 5.388864 3.499647 1.413532 0.000000 8.077476 9.223692 10.338426 9.777739 5.882616 3.714317 6.242279 2.472925 4.734386 8.162902 7.330677 8.958636 9.150659 9.360910 5.345447 5.007183 3.938402 3.538224 5.870503 3.202481 1.413844 2.451830 0.000000 8.353862 10.061505 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3.149889 2.469953 2.729935 4.310657 6.496471 4.808478 8.591540 7.163155 2.966404 3.052427 2.183167 1.106387 2.183246 4.953161 5.436213 6.248523 7.280745 6.062387 9.682475 9.128362 8.998015 10.094528 10.014458 9.846082 10.860750 10.746945 11.223840 4.013007 3.496568 3.065064 0.000000 2.691788 4.985324 3.858987 2.135205 3.864446 5.506098 3.053278 6.570948 4.896353 3.840486 3.615738 2.785490 2.165565 1.110731 3.614474 5.020800 4.747099 5.303192 3.860204 7.404290 7.335058 7.183291 8.539519 7.429586 8.270612 9.473981 9.355744 8.596838 4.367492 4.604143 2.450055 3.093455 0.000000 3.400836 5.079292 3.275545 2.056595 5.184567 7.103135 4.518841 8.338815 6.545881 4.321503 4.473253 2.897228 2.171188 1.103528 5.171156 6.419084 6.426555 7.039092 5.377524 9.140381 9.118257 8.965501 10.289822 9.160816 10.010497 11.213878 11.088373 10.328504 5.032276 5.319773 2.908087 2.513119 1.808418 0.000000 3.601539 1.000270 1.977828 5.524361 4.428500 6.640092 5.047581 8.815283 7.420148 1.984278 3.151313 2.362841 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8.802519 10.695349 10.827423 11.162067 7.181381 6.314288 5.810354 5.656243 7.977249 5.240960 3.436510 3.923452 2.174593 6.138585 3.441172 1.095590 2.180721 6.260515 9.262266 8.818850 10.412639 11.682872 10.429615 12.147012 11.517230 12.302582 6.547839 10.714332 8.915556 6.012819 4.598712 5.018304 2.513534 6.976251 4.348458 0.000000 9.382291 10.971533 12.363946 10.874637 7.605654 5.364624 8.668406 5.369739 7.563662 10.099093 8.885275 10.939560 10.713255 10.894659 7.525633 6.366027 6.193818 6.251845 8.573272 6.168873 3.920276 3.442008 3.441993 6.596471 2.180428 2.180521 1.095611 6.560895 9.898368 8.843358 10.752228 11.498573 10.240901 11.943544 11.883551 12.774597 6.429844 10.029162 9.566225 7.141230 5.800380 4.351831 4.352326 7.260617 2.512980 2.513268 0.000000 9.961227 11.977669 11.862412 10.174188 8.604705 7.260498 7.522848 4.464081 5.316273 10.567857 9.900282 10.528291 10.525127 9.894212 7.468610 8.424019 6.523507 5.302686 6.466056 3.539434 4.809485 4.826627 5.625483 2.144080 5.667625 6.356438 6.378972 1.095853 10.217890 10.628366 9.719285 11.592459 8.831312 10.516171 12.506913 11.885266 9.303289 9.852934 6.727260 4.185722 3.761660 4.567348 5.989421 2.491942 6.047244 7.167328 7.198995 0.000000 10.192281 11.887785 12.122923 10.896144 8.468644 6.807233 7.646488 3.831138 5.310254 10.542059 9.874215 10.764230 10.900311 10.517832 7.397348 8.091704 6.240911 5.011336 6.628917 2.802311 3.940422 4.312065 4.342510 2.145777 5.011083 5.032503 5.337965 1.097526 10.067254 10.489531 10.007887 11.973183 9.470137 11.228176 12.514894 12.139168 8.918564 10.476526 7.046478 3.606644 2.473586 4.491953 4.567776 3.121628 5.639896 5.680501 6.151886 1.867178 0.000000 C19H21N5O4 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 0 362.2343999999997 AuxInfo=1/0/N:28,24,27,25,26,22,23,20,14,19,16,21,13,17,12,10,18,15,11,9,7,6,8,5,4,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,17.3,18.3,20.2,21.2,22.2/rA:49OOOONN2N2NN2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s9;s8;s8;s21;s21;s20;s22;s23;s25s26;s24;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s22;s23;s24;s25;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361507 0.0910443 0.0844146 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 114177 LenC2= 18068 LenP2D= 55244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.28D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 304 304 304 305 305 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1309.18084606257 -1309.19674741002 -0.015901347449 -1309.49487044514 -0.298123035123 -1309.52681138153 -0.031940936391 -1309.55170654473 -0.024895163201 -1309.55539146779 -0.003684923059 -1309.55579883621 -0.000407368422 -1309.55587119703 -0.000072360820 -1309.55587788672 -0.000006689686 -1309.55594687494 -0.000068988221 -1309.55595223425 -0.000005359311 -1309.55595110498 0.000001129268 -1309.55595247623 -0.000001371247 -1309.55595250283 -0.000000026594 -1309.55595250506 -0.000000002232 -1309.55595250533 -0.000000000270 -1309.55595250539 -0.000000000063 -1309.55595251 17 1.303503423631e+03 -8.277313617862e+03 3.053742052406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 402653184 MDV= 402439735 LenX= 402439735 LenY= 402335610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 6.30D+02 1.61D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 2.64D+02 2.12D+00. 147 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 9.57D-01 6.08D-02. 147 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 6.90D-04 1.52D-03. 113 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 8.59D-08 2.58D-05. 15 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.02D-11 2.66D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 2.95D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 719 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.912 14.223 245.772 -8.086 -7.938 187.033 569.333 37.304 476.567 -2.265 -33.527 346.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12887.200S 2017-10-21T05:06:01.000+02:00 -18.80138 -18.78259 -18.76489 -18.75182 -14.07410 -14.04794 -14.01285 -14.00857 -14.00385 -10.01054 -9.99996 -9.98521 -9.97532 -9.97438 -9.97185 -9.97058 -9.95999 -9.95168 -9.94788 -9.94360 -9.94010 -9.91358 -9.91309 -9.91202 -9.91183 -9.91151 -9.90940 -9.89974 -0.98293 -0.96796 -0.94987 -0.93140 -0.91917 -0.91546 -0.88544 -0.83652 -0.81019 -0.77582 -0.72545 -0.72036 -0.71181 -0.70136 -0.68229 -0.67902 -0.64426 -0.62500 -0.60850 -0.59577 -0.57597 -0.56718 -0.55521 -0.54824 -0.52992 -0.51559 -0.50994 -0.49305 -0.48975 -0.47902 -0.46754 -0.46550 -0.44719 -0.44209 -0.43979 -0.43203 -0.42554 -0.41724 -0.41273 -0.41094 -0.40755 -0.39803 -0.39500 -0.38944 -0.38404 -0.38023 -0.37565 -0.36864 -0.35857 -0.35115 -0.34221 -0.32916 -0.32638 -0.32371 -0.32126 -0.31142 -0.31008 -0.30112 -0.29472 -0.27915 -0.26965 -0.26440 -0.25502 -0.25035 -0.24222 -0.23751 -0.23478 -0.23126 -0.22831 -0.22512 -0.21291 -0.20766 -0.19411 -0.07217 -0.05262 -0.04533 -0.04196 -0.02832 -0.01933 -0.00663 0.03837 0.05918 0.07108 0.07527 0.08154 0.08288 0.08659 0.09119 0.09633 0.10115 0.10518 0.10674 0.11160 0.11729 0.11858 0.12178 0.12675 0.12953 0.13413 0.13688 0.14211 0.14352 0.14723 0.14976 0.15231 0.15802 0.16072 0.16275 0.16913 0.17525 0.17885 0.18424 0.19077 0.20022 0.20415 0.21237 0.21666 0.21873 0.22573 0.23019 0.23375 0.24505 0.24966 0.25457 0.26067 0.26665 0.26686 0.26993 0.27454 0.28007 0.28457 0.28868 0.29036 0.29856 0.30201 0.30970 0.31241 0.31625 0.31878 0.32953 0.33095 0.33344 0.33619 0.34212 0.34401 0.35187 0.35630 0.35977 0.36281 0.36484 0.36983 0.37183 0.38398 0.38610 0.38904 0.39090 0.39428 0.39939 0.40539 0.40926 0.41900 0.42106 0.42936 0.43437 0.43975 0.45100 0.45360 0.45995 0.46990 0.47371 0.47899 0.48626 0.49027 0.50027 0.51437 0.51859 0.52805 0.53250 0.54617 0.55284 0.56899 0.58444 0.58911 0.59773 0.60132 0.60623 0.61134 0.61543 0.62104 0.63074 0.63957 0.64736 0.67168 0.67871 0.68912 0.69439 0.70020 0.70754 0.71098 0.72470 0.75858 0.76495 0.77619 0.78800 0.79219 0.80333 0.80696 0.82172 0.82792 0.83204 0.84482 0.85295 0.86988 0.87069 0.88194 0.89167 0.90318 0.91151 0.91582 0.92341 0.93462 0.94974 0.95936 0.96311 0.97716 0.97990 1.00468 1.00819 1.01593 1.03127 1.03841 1.05141 1.05622 1.05919 1.07713 1.09620 1.10421 1.11306 1.12137 1.13061 1.14137 1.15179 1.15871 1.17280 1.19127 1.19884 1.20702 1.22635 1.24101 1.25706 1.26670 1.31312 1.32859 1.33903 1.37489 1.41993 1.47358 1.48178 1.50118 1.52361 1.54459 1.61771 1.66187 1.69057 1.77547 1.79781 22.30693 22.37368 22.39868 22.40358 22.45941 22.49642 22.50915 22.53250 22.55383 22.55922 22.59568 22.60632 22.61430 22.63493 22.63838 22.66985 22.68825 22.73344 22.76929 31.48296 31.52074 31.53684 31.56714 31.59680 41.48782 41.49536 41.53938 41.54856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N 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 -0.286854 -0.450368 -0.467615 -0.438227 -0.163578 -0.045464 -0.069773 -0.232971 -0.091225 -0.142666 -0.047216 -0.254027 -0.039384 -0.337274 0.147416 -0.226321 -0.096688 0.166123 -0.404574 -0.448640 0.474468 -0.339983 -0.380156 -0.026906 -0.209025 -0.206039 -0.239201 -0.565423 0.252190 0.250562 0.300328 0.258666 0.208293 0.219460 0.368569 0.366010 0.274368 0.354089 0.242651 0.251471 0.218588 0.245600 0.244247 0.250803 0.227436 0.226591 0.228734 0.217084 0.215848 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N N C C C C C C C C C C C C C C C C C C C -0.286854 -0.081799 -0.101604 -0.084138 -0.163578 -0.045464 -0.069773 -0.232971 -0.091225 0.109525 0.203346 0.046301 0.219282 0.090479 0.147416 0.048047 -0.096688 0.166123 -0.161923 0.021419 0.474468 -0.094383 -0.135909 0.223897 0.018412 0.020552 -0.010467 -0.132490 0.00000 -8.35037389e-01 3.43558656e-01 -1.08083228e+00 3.40911991e+02 1.42227879e+01 2.45771522e+02 -8.08619372e+00 -7.93791348e+00 1.87032995e+02 -11.1865 -9.5491 -0.0009 -0.0005 -0.0003 1.4374 8.9404 13.7953 25.2738 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 4.7682 13.0137 25.1404 27.8179 40.1886 47.0478 52.1019 63.7088 76.8498 90.1102 99.2220 108.9438 142.4822 173.3957 177.0860 213.7734 227.4547 245.3257 267.3796 274.1038 284.7016 292.9017 304.1472 308.5307 333.9927 365.9205 370.3762 394.6184 405.9677 450.2576 453.8960 462.3793 501.3723 508.6692 532.6840 556.8315 559.4359 570.3152 578.9541 613.9251 634.4815 644.8647 661.0185 668.8750 678.7945 693.1061 698.1121 728.1213 773.9245 785.1801 801.3127 803.1780 813.8403 823.8044 840.4060 862.1993 875.8246 900.8370 919.1582 921.9842 928.9358 948.0686 953.7780 970.7297 972.2906 973.2337 989.2587 990.2791 993.0936 1011.7008 1014.4214 1018.5142 1024.7978 1038.7305 1058.0960 1066.2791 1078.5535 1104.5523 1124.2310 1140.1131 1159.4175 1170.3562 1171.9149 1179.1931 1182.4495 1202.0277 1213.9414 1225.6946 1250.7008 1261.8550 1264.6492 1271.6083 1275.8443 1287.3230 1293.4210 1300.5233 1309.1644 1311.2696 1332.2397 1337.7711 1341.7614 1350.2119 1370.6822 1379.5932 1382.0628 1386.9545 1394.9078 1396.9350 1419.4045 1429.5224 1438.3870 1442.5032 1460.0041 1464.9969 1485.4259 1528.0805 1564.7092 1595.6016 1610.2466 1657.4930 2965.5386 3020.4888 3020.6581 3024.8378 3054.5846 3057.1778 3076.6095 3085.8997 3087.5331 3120.0195 3127.2638 3134.8177 3146.7446 3154.3605 3156.1122 3168.8356 3195.7849 3227.9819 3413.6360 3548.1710 3593.0325 6.0862 5.7551 4.2296 4.5235 4.8495 5.6728 4.8457 4.3612 5.0079 4.1999 3.5728 5.0604 5.2568 4.7551 4.3112 7.2927 3.4684 2.2926 5.6694 4.4566 3.2341 5.7691 2.6451 2.7570 5.1379 2.9047 2.7637 4.6569 2.8322 2.9548 1.3072 3.2614 4.4432 3.5641 3.6684 3.6144 4.0840 4.2104 1.2612 6.3537 4.7492 5.3709 4.6998 7.4725 3.2326 3.1929 1.9921 5.7817 1.9075 5.1829 4.4635 3.8793 4.5499 1.7523 1.2492 5.3211 3.5435 1.7682 1.4853 3.8603 1.4328 2.5259 1.4802 1.7032 2.8257 2.8421 3.6094 3.5348 1.5078 3.3759 1.1975 2.5164 2.0116 3.5098 5.0337 3.9060 1.5743 2.0586 5.1327 2.1237 1.6626 2.1449 1.0693 1.1165 1.2429 1.9165 1.3041 2.4217 1.9882 1.6702 1.3011 1.6160 1.3135 1.4217 2.2865 1.4284 1.3433 1.3927 3.1231 1.3372 1.3965 1.6732 1.9618 7.8261 1.2741 1.4791 2.0760 1.9575 1.7489 1.4660 2.2499 1.4538 1.0863 2.8070 2.7963 7.5601 9.7795 6.5439 6.2904 4.6133 1.0669 1.0737 1.0710 1.0849 1.0865 1.0881 1.0974 1.0879 1.0754 1.0957 1.0847 1.0882 1.0929 1.0917 1.0970 1.1017 1.1143 1.0985 1.0643 1.0656 1.0669 0.0001 0.0006 0.0016 0.0021 0.0046 0.0074 0.0078 0.0104 0.0174 0.0201 0.0207 0.0354 0.0629 0.0842 0.0797 0.1964 0.1057 0.0813 0.2388 0.1973 0.1544 0.2916 0.1442 0.1546 0.3377 0.2292 0.2234 0.4273 0.2750 0.3529 0.1587 0.4108 0.6581 0.5433 0.6133 0.6603 0.7531 0.8069 0.2491 1.4109 1.1264 1.3159 1.2099 1.9697 0.8776 0.9037 0.5720 1.8060 0.6732 1.8826 1.6886 1.4744 1.7755 0.7007 0.5198 2.3306 1.6014 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