Gaussian 09 GINC-KIMIK2034 CBGUSER 000201188 EM64L-G09RevD.01 4-Nov-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 300.2261999999998 0 1 AuxInfo=1/0/N:20,11,24,23,12,22,21,16,9,13,15,7,19,18,14,17,8,6,5,10,3,4,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,17.3/rA:50OONNCCCC3CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s5;s1s4s7;s5;s9;s3s12;s8;s3;s14s15;s4;s14s17;s2s10;s11;s17;s18;s21;s22s23;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s20;s20;s1;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31738.inp" -scrdir="/scratch/" chk=000201188.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 000201188 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 10 45 19 48 6 13 15 8 10 17 6 7 9 11 8 25 10 26 27 14 12 28 29 19 20 30 31 13 32 33 34 35 16 18 16 36 37 38 39 18 21 22 40 41 42 43 44 23 46 24 47 24 49 50 1.4339 0.9943 1.4257 0.9895 1.5035 1.5003 1.5015 1.417 1.4745 1.4206 1.5638 1.5502 1.544 1.5518 1.4964 1.1279 1.5391 1.1103 1.1123 1.3815 1.5308 1.1074 1.113 1.5558 1.5248 1.1123 1.1077 1.5344 1.1058 1.1097 1.1124 1.1118 1.4843 1.4448 1.5515 1.1127 1.1098 1.1086 1.1094 1.4408 1.4046 1.4027 1.105 1.1094 1.0967 1.0961 1.0969 1.3871 1.0887 1.3882 1.0872 1.4148 1.0893 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 19 6 6 13 8 8 10 6 6 6 7 7 9 3 3 3 5 5 8 5 5 5 10 10 26 4 4 6 5 5 5 12 12 28 1 1 1 4 4 7 5 5 5 20 20 30 9 9 9 13 13 32 3 3 3 12 12 34 8 8 16 3 3 3 16 16 36 14 14 14 15 15 38 4 4 18 14 14 17 2 2 2 10 10 40 11 11 11 42 42 43 17 17 23 18 18 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 48 13 15 15 10 17 17 7 9 11 9 11 11 5 8 25 8 25 25 10 26 27 26 27 27 6 14 14 12 28 29 28 29 29 4 7 19 7 19 19 20 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 16 18 18 16 36 37 36 37 37 15 38 39 38 39 39 18 21 21 17 22 22 10 40 41 40 41 41 42 43 44 43 44 44 23 46 46 24 47 47 24 49 49 23 50 50 111.4531 109.156 112.5857 109.7421 110.7999 122.1534 106.9461 129.1096 107.9393 110.5197 107.7292 110.7882 108.9214 110.8392 113.5574 109.6601 105.7248 111.5295 107.9681 108.0841 117.535 108.8631 109.5606 108.629 107.1502 104.292 124.3908 110.7106 124.8981 111.3213 109.8615 109.9622 109.9471 109.5223 106.0912 108.538 110.9795 102.0304 111.4368 111.202 112.2306 114.6661 108.1855 109.5455 109.5902 109.3314 105.0817 111.0707 110.2999 109.8255 109.6455 109.6886 106.1916 110.2316 112.5885 107.2262 109.8387 109.7492 107.1009 122.1725 107.2979 130.4618 116.4835 106.7158 107.8168 109.2602 109.7616 106.3043 111.0367 110.571 109.4903 109.4727 110.4302 105.7089 107.8664 130.5797 121.5437 107.1111 133.6612 119.2275 109.2461 104.4096 109.7827 112.1141 110.919 110.1608 111.8367 112.0865 110.7338 107.5887 107.2039 107.1354 117.5465 120.6732 121.7773 118.879 119.863 121.258 121.5376 119.6777 118.7846 121.2594 119.9686 118.7719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 45 45 45 48 48 48 13 13 13 15 15 15 6 6 6 15 15 15 6 6 6 13 13 13 10 10 17 17 8 8 8 17 17 17 8 8 10 10 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 9 9 9 3 3 5 5 25 25 5 5 5 26 26 26 27 27 27 4 4 6 6 5 5 5 28 28 28 29 29 29 1 1 1 4 4 4 7 7 7 5 5 5 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 8 8 8 18 18 18 8 8 16 16 3 3 3 36 36 36 37 37 37 4 4 21 21 4 4 18 18 14 14 17 17 17 17 46 46 18 18 47 47 21 21 49 49 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 19 19 19 6 6 6 6 6 6 13 13 13 13 13 13 15 15 15 15 15 15 8 8 8 8 10 10 10 10 10 10 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 7 19 10 40 41 5 8 25 5 8 25 12 34 35 12 34 35 16 36 37 16 36 37 6 14 6 14 1 7 19 1 7 19 18 21 18 21 3 8 25 3 8 25 3 8 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 20 30 31 20 30 31 20 30 31 4 14 4 14 4 14 1 4 19 1 4 19 1 4 19 16 18 16 18 13 32 33 13 32 33 13 32 33 2 40 41 2 40 41 2 40 41 42 43 44 42 43 44 42 43 44 3 34 35 3 34 35 3 34 35 15 38 39 15 38 39 17 22 17 22 14 38 39 14 38 39 14 38 39 14 22 14 22 23 46 23 46 24 47 24 47 24 49 24 49 23 50 23 50 22 50 22 50 -62.8462 59.9347 179.6713 60.3409 -179.5668 -61.4946 -52.6521 72.8616 -170.8407 -176.5628 -51.0491 65.2485 56.4196 -66.6097 175.8461 179.7427 56.7134 -60.8308 58.4542 -63.8501 -177.7042 -66.4931 171.2027 57.3486 11.9246 -168.3027 177.9582 -2.2691 106.1727 -16.3312 -142.3657 -56.5174 -179.0213 54.9443 2.67 -178.5071 167.4016 -13.7754 170.7445 46.2336 -72.3698 49.446 -75.0648 166.3318 -71.7819 163.7073 45.1039 -56.3293 67.6443 -178.8872 64.8021 -171.2243 -57.7558 -173.0308 -49.0573 64.4113 -51.4633 -173.4941 70.0991 -171.0582 66.9111 -49.4958 67.9019 -54.1288 -170.5357 -178.7469 58.623 -55.4089 -61.9113 175.4586 61.4267 60.2248 -62.4053 -176.4371 -154.3613 25.8979 -27.6928 152.5664 90.8412 -88.8995 -80.6296 40.4595 165.9249 155.2792 -83.6317 41.8337 43.152 164.2411 -70.2936 178.231 0.9356 -1.9976 -179.293 57.2379 179.0185 -64.2756 179.219 -59.0003 57.7055 -64.5802 57.2004 173.9063 -64.454 -179.6923 56.6935 179.9932 64.7549 -58.8593 54.3995 -60.8388 175.547 -57.0874 63.8381 -176.5851 64.7809 -174.2935 -54.7167 179.46 -59.6145 59.9623 -58.8648 65.7575 -176.7474 178.9735 -56.4042 61.091 62.7287 -172.6489 -55.1538 4.6835 126.4074 -117.5144 -178.7112 -56.9873 59.0909 0.7485 -179.3983 -176.2423 3.6109 -33.4083 -155.7716 88.2418 87.5547 -34.8086 -150.7952 -156.244 81.3927 -34.594 -2.1307 177.991 178.9183 -0.9601 -178.0017 2.6215 0.6837 -178.6931 -179.2953 0.7111 0.544 -179.4496 -0.0208 -179.8933 179.3487 -0.5239 0.1012 179.9858 -179.9053 -0.0207 -0.3795 179.7345 179.4941 -0.3919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 17536 LenP2D= 55769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.73D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00280 0.00361 0.00474 0.00486 0.00612 0.00637 0.00662 0.01074 0.01170 0.01240 0.01351 0.01430 0.01681 0.01726 0.02002 0.02055 0.02086 0.02143 0.02152 0.02160 0.02203 0.02439 0.02506 0.02876 0.03129 0.03257 0.03350 0.03765 0.04131 0.04351 0.04523 0.04584 0.04754 0.04843 0.04875 0.05048 0.05300 0.05360 0.05423 0.05550 0.05621 0.05785 0.05897 0.05930 0.05976 0.06643 0.06799 0.07415 0.07617 0.07872 0.08236 0.08444 0.08723 0.08886 0.08940 0.09103 0.09145 0.09239 0.09631 0.09849 0.10091 0.11535 0.11860 0.12122 0.12646 0.12812 0.13969 0.14429 0.15101 0.15748 0.15970 0.15994 0.15999 0.15999 0.16021 0.16046 0.16272 0.16279 0.17180 0.18119 0.18572 0.21456 0.21997 0.22337 0.22579 0.22798 0.23658 0.24348 0.24824 0.24868 0.26363 0.26655 0.26889 0.27312 0.27509 0.27862 0.28218 0.28634 0.29602 0.30087 0.30164 0.30682 0.30753 0.31156 0.32196 0.32297 0.32353 0.32373 0.32399 0.32458 0.32573 0.32622 0.32654 0.32727 0.32770 0.32808 0.32852 0.32952 0.33047 0.33137 0.33378 0.33703 0.34041 0.34069 0.34121 0.34806 0.34898 0.35064 0.35103 0.35136 0.37170 0.38683 0.39998 0.40766 0.41986 0.42146 0.42279 0.44782 0.45250 0.46723 0.47597 0.48710 0.49690 RFO step: Lambda=-4.43464144D-07. 1 2 3 0.00107585 0.00000108 0.00000000 0.00000225 0.00000206 0.00000206 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 2.80761 1.87166 2.75844 1.87760 2.83416 2.81341 2.82088 2.66558 2.77739 2.67785 2.94876 2.94583 2.94011 2.95511 2.85071 2.10098 2.94353 2.09354 2.08578 2.62317 2.92154 2.09081 2.09960 2.93584 2.91710 2.08994 2.09711 2.91194 2.09109 2.08916 2.11203 2.09111 2.85568 2.74192 2.97199 2.09141 2.08965 2.09439 2.09697 2.72962 2.66905 2.68206 2.08109 2.09112 2.08891 2.08972 2.08875 2.66578 2.06582 2.66194 2.07106 2.69310 2.07084 2.07084 1.91052 1.85238 1.98233 1.90695 1.96210 2.15697 1.88292 2.24329 1.85652 1.90127 1.88576 1.97003 1.89350 1.95259 1.98938 1.89896 1.84748 1.93470 1.86585 1.92508 2.06446 1.87404 1.93052 1.87416 1.85893 1.85022 2.16653 1.92945 2.18049 1.94416 1.92191 1.91164 1.93748 1.87183 1.87471 1.92954 1.94830 1.77982 1.93097 1.94323 1.92747 2.02989 1.88972 1.87512 1.91463 1.89835 1.84732 1.91807 1.92307 1.92682 1.90464 1.91593 1.87474 1.93871 1.95878 1.87353 1.88937 1.92756 1.87511 2.12196 1.86488 2.29088 2.00602 1.86729 1.89168 1.90309 1.91496 1.87623 1.92271 1.95054 1.91741 1.89307 1.92881 1.85013 1.87285 2.28570 2.12381 1.87454 2.32663 2.08177 1.92772 1.85877 1.94249 1.91654 1.91416 1.90328 1.95375 1.95900 1.92213 1.88288 1.87025 1.87175 2.05550 2.11995 2.10702 2.07813 2.10078 2.10426 2.11780 2.08133 2.08401 2.10891 2.09205 2.08217 -1.19879 0.95868 3.01658 0.92118 3.00141 -1.20939 -0.91127 1.25752 -2.95689 -3.11724 -0.94845 1.12033 0.95356 -1.16427 3.06248 3.13014 1.01231 -1.04412 1.10924 -1.00631 -3.02479 -1.10824 3.05940 1.04092 -0.12874 3.13197 3.00906 -0.01341 2.21909 0.05165 -2.09873 -0.91789 -3.08532 1.04748 0.01556 -3.08179 -3.13007 0.05577 3.01284 0.86336 -1.23537 0.88451 -1.26496 2.91949 -1.24023 2.89349 0.79475 -1.01649 1.10564 3.11697 1.06755 -3.09350 -1.08218 -3.04141 -0.91928 1.09205 -0.94389 -3.10132 1.12395 -3.00187 1.12388 -0.93403 1.13974 -1.01770 -3.07561 2.99447 0.83022 -1.15763 -1.28280 2.83614 0.84829 0.90173 -1.26252 3.03282 -2.57655 0.42888 -0.37576 2.62968 1.68733 -1.59042 -1.60756 0.54910 2.70858 2.55356 -1.57297 0.58651 0.57757 2.73423 -1.38947 3.04691 0.00561 0.02559 -3.01570 1.02039 3.11979 -1.09547 -3.11423 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0.00041 0.00035 -0.00085 0.00055 -0.00066 0.00075 -0.00045 0.00035 0.00050 -0.00007 0.00046 0.00062 0.00005 0.00050 0.00065 0.00009 0.00004 -0.00032 0.00110 0.00074 0.00113 0.00093 0.00114 0.00105 0.00085 0.00107 0.00111 0.00091 0.00113 -0.00225 -0.00213 -0.00211 -0.00208 -0.00196 -0.00195 -0.00188 -0.00176 -0.00174 0.00192 0.00201 0.00203 0.00196 0.00205 0.00207 0.00200 0.00210 0.00211 -0.00051 -0.00056 -0.00011 -0.00018 -0.00023 0.00021 -0.00044 -0.00049 -0.00005 -0.00099 -0.00146 -0.00140 -0.00053 -0.00099 -0.00093 -0.00077 -0.00002 -0.00120 -0.00045 0.00070 0.00123 0.00104 0.00060 0.00112 0.00094 0.00047 0.00100 0.00081 0.00156 0.00094 0.00100 0.00037 -0.00095 -0.00054 -0.00024 0.00016 -0.00109 -0.00062 -0.00027 0.00020 0.00002 0.00018 -0.00038 -0.00021 0.00005 0.00033 -0.00042 -0.00014 0.00008 -0.00020 -0.00009 -0.00036 2.80705 1.87170 2.75853 1.87753 2.83449 2.81381 2.82088 2.66553 2.77746 2.67756 2.94861 2.94567 2.93990 2.95487 2.85078 2.10093 2.94357 2.09355 2.08571 2.62326 2.92144 2.09089 2.09978 2.93599 2.91694 2.08995 2.09720 2.91184 2.09108 2.08920 2.11192 2.09106 2.85569 2.74195 2.97226 2.09138 2.08962 2.09445 2.09684 2.72957 2.66899 2.68205 2.08100 2.09121 2.08890 2.08968 2.08879 2.66577 2.06588 2.66193 2.07103 2.69313 2.07084 2.07083 1.91054 1.85264 1.98239 1.90709 1.96218 2.15697 1.88303 2.24318 1.85672 1.90121 1.88588 1.97011 1.89362 1.95217 1.98944 1.89909 1.84708 1.93474 1.86599 1.92509 2.06414 1.87409 1.93084 1.87420 1.85887 1.85019 2.16646 1.92939 2.18050 1.94391 1.92194 1.91177 1.93759 1.87184 1.87471 1.92953 1.94847 1.78001 1.93104 1.94267 1.92761 2.02988 1.88977 1.87506 1.91461 1.89835 1.84736 1.91786 1.92290 1.92697 1.90467 1.91595 1.87493 1.93855 1.95865 1.87324 1.88968 1.92767 1.87527 2.12213 1.86483 2.29080 2.00634 1.86725 1.89170 1.90274 1.91493 1.87631 1.92261 1.95025 1.91759 1.89290 1.92910 1.85023 1.87289 2.28560 2.12384 1.87454 2.32661 2.08181 1.92779 1.85852 1.94277 1.91678 1.91378 1.90334 1.95376 1.95902 1.92199 1.88293 1.87023 1.87182 2.05546 2.12009 2.10691 2.07809 2.10077 2.10432 2.11783 2.08131 2.08401 2.10891 2.09210 2.08212 -1.19870 0.95896 3.01721 0.92541 3.00580 -1.20491 -0.91060 1.25839 -2.95616 -3.11682 -0.94784 1.12080 0.95317 -1.16487 3.06195 3.13006 1.01202 -1.04435 1.10865 -1.00662 -3.02518 -1.10907 3.05884 1.04028 -0.12893 3.13283 3.00932 -0.01210 2.21898 0.05128 -2.09894 -0.91856 -3.08625 1.04671 0.01381 -3.08291 -3.13133 0.05513 3.01293 0.86321 -1.23564 0.88443 -1.26529 2.91904 -1.23983 2.89363 0.79478 -1.01675 1.10525 3.11675 1.06739 -3.09379 -1.08230 -3.04197 -0.91996 1.09153 -0.94467 -3.10208 1.12311 -3.00291 1.12287 -0.93513 1.13880 -1.01861 -3.07661 2.99468 0.83042 -1.15747 -1.28224 2.83669 0.84880 0.90219 -1.26206 3.03323 -2.57620 0.42803 -0.37521 2.62902 1.68809 -1.59086 -1.60721 0.54960 2.70852 2.55402 -1.57235 0.58657 0.57807 2.73488 -1.38939 3.04694 0.00529 0.02669 -3.01496 1.02152 3.12072 -1.09432 -3.11318 -1.01398 1.05416 -1.07006 1.02914 3.09728 -1.02573 -3.07047 1.12156 -3.08362 1.15484 -0.93632 1.04739 -0.99734 -3.08850 -1.15344 0.96708 3.05112 0.99797 3.11849 -1.08066 3.01102 -1.15165 0.93239 -1.00302 1.15496 -3.07940 -3.11323 -0.95525 1.09358 1.11942 -3.00579 -0.95696 0.05489 2.16021 -2.07436 3.06912 -1.10875 0.93987 0.00339 3.12098 -3.02492 0.09267 -0.62139 -2.76082 1.50103 1.47441 -0.66502 -2.68636 -2.75828 1.38547 -0.63587 -0.01064 -3.13220 3.09113 -0.03043 3.12039 0.01954 0.02915 -3.07171 -3.10585 0.03097 0.00949 -3.13689 -0.00784 -3.13956 3.09334 -0.03838 0.01128 -3.14105 -3.12553 0.00533 -0.01242 3.13985 3.11929 -0.01163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000022 0.005716 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.084132e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 10 45 19 48 6 13 15 8 10 17 6 7 9 11 8 25 10 26 27 14 12 28 29 19 20 30 31 13 32 33 34 35 16 18 16 36 37 38 39 18 21 22 40 41 42 43 44 23 46 24 47 24 49 50 1.4857 0.9904 1.4597 0.9936 1.4998 1.4888 1.4927 1.4106 1.4697 1.4171 1.5604 1.5589 1.5558 1.5638 1.5085 1.1118 1.5577 1.1079 1.1037 1.3881 1.546 1.1064 1.1111 1.5536 1.5437 1.1059 1.1097 1.5409 1.1066 1.1055 1.1176 1.1066 1.5112 1.451 1.5727 1.1067 1.1058 1.1083 1.1097 1.4445 1.4124 1.4193 1.1013 1.1066 1.1054 1.1058 1.1053 1.4107 1.0932 1.4086 1.096 1.4251 1.0958 1.0958 -DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 19 6 6 13 8 8 10 6 6 6 7 7 9 3 3 3 5 5 8 5 5 5 10 10 26 4 4 6 5 5 5 12 12 28 1 1 1 4 4 7 5 5 5 20 20 30 9 9 9 13 13 32 3 3 3 12 12 34 8 8 16 3 3 3 16 16 36 14 14 14 15 15 38 4 4 18 14 14 17 2 2 2 10 10 40 11 11 11 42 42 43 17 17 23 18 18 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 48 13 15 15 10 17 17 7 9 11 9 11 11 5 8 25 8 25 25 10 26 27 26 27 27 6 14 14 12 28 29 28 29 29 4 7 19 7 19 19 20 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 16 18 18 16 36 37 36 37 37 15 38 39 38 39 39 18 21 21 17 22 22 10 40 41 40 41 41 42 43 44 43 44 44 23 46 46 24 47 47 24 49 49 23 50 50 109.4647 106.1333 113.5792 109.26 112.4202 123.5851 107.8835 128.531 106.371 108.9347 108.046 112.8742 108.4895 111.8751 113.983 108.8023 105.8531 110.8502 106.9051 110.2992 118.2846 107.3746 110.6105 107.3815 106.509 106.0095 124.1329 110.5496 124.9327 111.3923 110.1175 109.5289 111.0096 107.248 107.4132 110.5547 111.6292 101.9762 110.6363 111.3389 110.4357 116.304 108.2731 107.4366 109.6999 108.7676 105.8438 109.897 110.184 110.3985 109.1276 109.775 107.4149 111.08 112.2296 107.3456 108.2527 110.4413 107.4358 121.5795 106.8497 131.2578 114.9365 106.9879 108.385 109.039 109.7194 107.5002 110.1629 111.7577 109.8596 108.4649 110.5128 106.0045 107.3064 130.9609 121.6851 107.4034 133.3059 119.2768 110.4505 106.4996 111.2965 109.8095 109.6733 109.0499 111.9414 112.2424 110.13 107.881 107.1573 107.2431 117.7713 121.4643 120.7235 119.0683 120.366 120.565 121.341 119.2517 119.405 120.8319 119.8655 119.2996 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 45 45 45 48 48 48 13 13 13 15 15 15 6 6 6 15 15 15 6 6 6 13 13 13 10 10 17 17 8 8 8 17 17 17 8 8 10 10 7 7 7 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 9 9 9 3 3 5 5 25 25 5 5 5 26 26 26 27 27 27 4 4 6 6 5 5 5 28 28 28 29 29 29 1 1 1 4 4 4 7 7 7 5 5 5 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 8 8 8 18 18 18 8 8 16 16 3 3 3 36 36 36 37 37 37 4 4 21 21 4 4 18 18 14 14 17 17 17 17 46 46 18 18 47 47 21 21 49 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 10 10 10 19 19 19 6 6 6 6 6 6 13 13 13 13 13 13 15 15 15 15 15 15 8 8 8 8 10 10 10 10 10 10 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 7 19 10 40 41 5 8 25 5 8 25 12 34 35 12 34 35 16 36 37 16 36 37 6 14 6 14 1 7 19 1 7 19 18 21 18 21 3 8 25 3 8 25 3 8 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 20 30 31 20 30 31 20 30 31 4 14 4 14 4 14 1 4 19 1 4 19 1 4 19 16 18 16 18 13 32 33 13 32 33 13 32 33 2 40 41 2 40 41 2 40 41 42 43 44 42 43 44 42 43 44 3 34 35 3 34 35 3 34 35 15 38 39 15 38 39 17 22 17 22 14 38 39 14 38 39 14 38 39 14 22 14 22 23 46 23 46 24 47 24 47 24 49 24 49 23 50 23 50 22 50 22 -68.6854 54.9281 172.8372 52.78 171.9681 -69.2928 -52.2121 72.0504 -169.4174 -178.6046 -54.3422 64.1901 54.6352 -66.708 175.4673 179.3441 58.0009 -59.8238 63.5546 -57.6574 -173.3077 -63.4974 175.2906 59.6403 -7.3765 179.4488 172.4063 -0.7685 127.1443 2.9596 -120.2483 -52.5914 -176.7761 60.016 0.8917 -176.5734 -179.3397 3.1952 172.6227 49.4671 -70.7815 50.6788 -72.4768 167.2746 -71.0599 165.7845 45.5359 -58.2404 63.3486 178.5892 61.1662 -177.2448 -62.0042 -174.2599 -52.6708 62.5697 -54.0808 -177.6926 64.3978 -171.9946 64.3936 -53.516 65.3022 -58.3096 -176.2193 171.5703 47.5683 -66.3273 -73.4991 162.4989 48.6033 51.6651 -72.3369 173.7675 -147.6255 24.5733 -21.5294 150.6694 96.6771 -91.1241 -92.1064 31.4611 155.1904 146.3081 -90.1245 33.6048 33.0922 156.6597 -79.611 174.5749 0.3215 1.4664 -172.7871 58.464 178.7507 -62.7657 -178.4325 -58.1458 60.3378 -61.3737 58.913 177.3966 -58.6414 -175.8029 64.3816 -176.5588 66.2797 -53.5359 60.1187 -57.0428 -176.8583 -66.197 55.2944 174.7002 57.0671 178.5585 -62.0358 172.4038 -66.1048 53.3009 -57.4397 66.2064 -176.4299 -178.3643 -54.7182 62.6455 64.1632 -172.1907 -54.8269 3.2016 123.8543 -118.772 175.8778 -63.4695 53.9043 0.2384 178.8201 -173.2462 5.3355 -35.6429 -158.2535 85.943 84.4434 -38.1671 -153.9707 -158.065 79.3245 -36.479 -0.6989 -179.5157 177.0517 -1.7652 178.8396 1.1505 1.6839 -176.0051 -177.8895 1.8096 0.559 -179.7419 -0.45 -179.8939 177.257 -2.1868 0.6431 -179.9877 -179.0554 0.3138 -0.716 179.9113 178.727 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:20,11,24,23,12,22,21,16,9,13,15,7,19,18,14,17,8,6,5,10,3,4,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,17.3/rA:50OONNCCCC3CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s5;s1s4s7;s5;s9;s3s12;s8;s3;s14s15;s4;s14s17;s2s10;s11;s17;s18;s21;s22s23;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s20;s20;s1;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748477 0.000000 5.045615 6.636338 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:20,11,24,23,12,22,21,16,9,13,15,7,19,18,14,17,8,6,5,10,3,4,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,17.3/rA:50OONNCCCC3CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s5;s1s4s7;s5;s9;s3s12;s8;s3;s14s15;s4;s14s17;s2s10;s11;s17;s18;s21;s22s23;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s20;s20;s1;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.745893 0.000000 5.336918 6.646787 0.000000 2.429159 3.772846 3.731786 0.000000 3.466894 4.521205 2.566458 2.911262 0.000000 4.167994 5.179952 1.499773 2.579405 1.560418 0.000000 2.517874 2.968297 3.871533 2.489991 1.558868 2.497238 0.000000 3.601716 4.850584 2.446095 1.410565 2.527099 1.508532 2.814032 0.000000 3.404372 5.246236 2.939854 3.350912 1.555842 2.535965 2.595425 3.110507 0.000000 1.485722 2.475690 4.436225 1.469730 2.675356 3.074256 1.557650 2.538391 3.234174 0.000000 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6.993710 6.606918 4.204618 6.916663 6.142367 6.680673 4.650864 6.877975 5.372326 8.414489 7.385168 6.601645 3.851236 6.252500 4.806682 2.810226 2.437482 5.684725 9.502173 2.472307 1.408639 1.425125 0.000000 4.806304 5.244832 2.096757 3.153853 2.163316 1.111791 2.778110 2.162277 3.472263 3.510540 2.595116 3.874373 3.410280 3.108082 2.662392 3.442150 4.309755 4.297647 4.339259 4.114536 5.637158 5.636481 6.684453 6.686474 0.000000 3.374964 2.947324 4.151611 2.967757 2.165371 2.714013 1.107852 3.139804 3.524613 2.164400 2.665860 4.723069 4.963766 4.478348 5.035567 5.438778 4.316434 5.074900 2.565790 3.504210 5.227704 6.457251 6.557595 7.080628 2.529695 0.000000 2.535670 2.785676 4.735530 3.375383 2.204468 3.478514 1.103748 3.856056 2.871490 2.149800 2.797314 4.331122 5.057811 5.221908 5.912308 6.267871 4.672458 5.646936 2.917148 2.927614 5.354664 6.999121 6.749205 7.459769 3.766295 1.766375 0.000000 3.489277 5.248220 3.964795 4.104776 2.197482 3.505581 2.883732 4.100377 1.106410 3.633725 2.818997 2.200187 3.499269 5.185422 5.386942 5.865035 5.208948 5.795524 5.038363 2.722170 6.032642 7.051774 7.227599 7.675868 4.319455 3.852364 2.720300 0.000000 2.779257 5.044543 3.291719 2.759573 2.193355 2.803864 2.790691 2.795305 1.111062 2.842813 3.540420 2.154818 2.740730 3.667634 4.444182 4.504925 3.626788 4.111202 4.391408 4.100486 4.509084 5.303784 5.593854 5.934644 3.842479 3.809218 3.151666 1.787276 0.000000 5.609957 6.338583 2.676576 4.919005 2.180149 2.632960 3.468943 4.110649 2.910083 4.801020 1.105946 2.861779 3.281781 5.119284 3.965414 5.193631 6.212903 6.328813 5.916462 2.181052 7.453940 7.676930 8.601121 8.701425 2.695792 3.588111 3.850837 3.301199 3.906303 0.000000 5.120189 5.097033 3.590478 4.558976 2.171854 2.779164 2.636635 4.060586 3.517857 4.109015 1.109743 4.132075 4.495696 5.280820 4.675433 5.689023 5.949896 6.325646 4.842851 2.171800 7.088003 7.732614 8.343762 8.624902 2.394117 2.289746 2.977614 3.790604 4.342573 1.767710 0.000000 5.205060 7.374089 3.446005 4.996582 3.523108 3.950594 4.771929 4.477032 2.189786 5.245229 4.118118 1.106558 2.171727 4.987879 4.642374 5.115784 5.746854 5.756988 6.793072 4.439591 6.714978 6.772624 7.578206 7.610304 4.937850 5.644812 5.022227 2.533071 2.482286 3.885233 5.169585 0.000000 5.592860 7.202337 2.785155 5.161417 2.835949 3.332898 4.318885 4.410042 2.191761 5.257281 2.790590 1.105537 2.179314 5.148231 4.170579 5.133985 6.209489 6.219104 6.699926 3.197034 7.358330 7.413174 8.364921 8.394439 4.040903 4.941064 4.595273 2.549683 3.083434 2.283075 3.829250 1.782960 0.000000 4.967916 7.043667 2.173620 3.695324 3.430617 2.853595 4.553244 2.826311 2.799546 4.593591 4.489975 2.168506 1.117640 2.789396 2.759816 2.758568 4.127904 3.665315 6.035288 5.493163 5.289675 4.595688 5.940025 5.653588 3.863679 5.237418 5.274247 3.794337 2.546395 4.234479 5.223707 2.452817 3.086613 0.000000 6.389383 8.226187 2.103171 5.142902 3.983643 3.427754 5.425792 4.032342 3.495315 5.887472 4.453563 2.188608 1.106568 4.055856 2.693920 3.451433 5.766428 5.208022 7.317453 5.409617 7.010525 6.114894 7.676190 7.293405 4.184616 5.959873 6.088291 4.356497 3.765549 3.785772 5.219317 2.532977 2.492238 1.792975 0.000000 6.579625 7.362862 2.102024 4.462951 4.094160 2.619405 4.991298 3.093188 4.888331 5.380115 4.475223 4.598669 3.406021 2.973981 1.106729 2.198602 5.100135 4.373131 6.233302 5.993261 6.496791 5.353356 7.158980 6.676695 2.356895 4.853650 6.010508 5.913292 5.104944 4.027842 4.434687 5.511567 4.782689 3.777873 3.659788 0.000000 7.180860 8.485932 2.119508 5.232008 4.674920 3.393350 5.882977 3.841620 4.939798 6.244830 5.083318 4.135992 2.709292 3.452530 1.105793 2.206759 5.720987 4.808787 7.363064 6.444315 7.087242 5.601039 7.611835 6.976005 3.618584 6.026378 6.813647 5.970414 5.130330 4.399037 5.385014 4.808114 4.336621 3.086787 2.451739 1.784278 0.000000 6.760090 7.881712 3.478358 4.405168 5.364372 3.851703 5.993861 3.291050 5.801351 5.747566 6.263216 5.575190 4.154485 2.180275 2.192230 1.108301 4.330647 3.087705 6.514064 7.737192 5.545754 3.520778 5.761233 4.912332 3.993971 6.043761 7.068736 6.904090 5.550000 5.987958 6.343516 6.212235 6.144209 3.856266 4.402753 2.385459 2.656831 0.000000 6.351304 8.036557 3.070205 4.311777 5.047883 3.775049 5.905769 3.242589 4.999206 5.650874 6.073283 4.525254 3.069997 2.157385 2.219881 1.109669 4.215497 3.005250 6.738922 7.388395 5.392789 3.435683 5.607116 4.789506 4.357237 6.263212 6.872487 6.082140 4.647129 5.740717 6.458837 4.918209 5.238887 2.502740 3.215366 3.085956 2.423758 1.771403 0.000000 3.344406 2.063159 5.572042 2.804622 4.073820 4.100147 2.768155 3.607777 5.137746 2.187697 4.956347 6.406375 6.362349 4.580831 6.022786 5.854453 3.561766 4.569471 1.101267 5.784839 4.028508 5.700611 5.261653 5.977528 3.930833 2.339429 3.315775 5.546061 4.934505 5.791201 4.555591 7.205747 6.889834 6.270292 7.404993 5.788114 7.121957 6.210874 6.706408 0.000000 2.623174 2.128039 6.273699 2.705628 4.800645 4.901255 3.514854 3.986156 5.398726 2.189892 6.000373 6.732106 6.727953 4.730563 6.717016 6.200710 2.880207 4.202826 1.106572 6.696417 2.727707 5.098604 3.962253 4.988116 5.087603 3.619016 3.892514 5.746951 4.852705 6.835857 5.872108 7.313293 7.429581 6.360831 7.806148 6.725963 7.797530 6.619808 6.844443 1.797996 0.000000 5.308517 6.219440 4.602242 5.731331 2.979434 4.310718 3.791601 5.451719 2.844426 5.115648 2.209075 3.218464 4.506870 6.620530 6.075777 7.023787 7.027945 7.518083 6.264911 1.105406 7.982357 8.862270 9.238556 9.631892 4.698562 4.300577 3.452718 2.276387 3.884476 2.530073 3.105575 3.750078 2.657273 5.247869 5.084287 6.355205 6.511833 7.974415 7.382557 6.500188 7.197382 0.000000 4.644535 4.834300 5.165970 5.325700 2.903287 4.358753 2.944282 5.343168 3.370149 4.354929 2.213155 4.335073 5.414384 6.680641 6.545441 7.355844 6.692530 7.429308 5.154871 1.105830 7.523731 8.822284 8.884227 9.460345 4.514968 3.229284 2.302633 2.827370 4.212464 3.116897 2.580601 5.007256 4.044913 6.012639 6.202720 6.618973 7.210404 8.210139 7.906209 5.345192 6.176007 1.787577 0.000000 6.184441 6.365381 5.136637 6.377696 3.576071 4.713311 4.145804 6.020742 4.127031 5.676078 2.186099 4.532428 5.503593 7.249792 6.466700 7.591511 7.772859 8.253982 6.524553 1.105319 8.789910 9.655357 10.096254 10.483634 4.679275 4.196704 3.844017 3.788079 5.171866 2.534432 2.465997 5.278768 3.839453 6.357946 6.040589 6.446878 6.932334 8.393833 8.146866 6.503580 7.575663 1.778910 1.780233 0.000000 0.990437 3.614851 4.986296 2.696080 3.194200 4.017895 2.669534 3.605988 2.719814 2.041820 4.519940 4.105239 4.710725 4.576029 6.006326 5.812377 3.393780 4.487364 3.251091 4.794541 3.719573 5.588804 4.978594 5.783773 4.820850 3.702931 2.639740 2.734868 2.023212 5.254713 5.063795 4.338217 4.894074 4.384541 5.765995 6.482643 6.856134 6.717683 6.072853 4.141937 3.563595 4.769911 4.412863 5.883400 0.000000 2.767577 3.974676 6.543828 2.915270 5.508161 5.484102 4.636003 4.228537 5.546025 3.083211 6.977476 6.688599 6.586351 4.521067 6.888160 6.004747 2.191294 3.490542 3.050581 7.676167 1.093182 3.973158 2.181919 3.463541 6.024649 5.139340 5.035332 5.956625 4.640728 7.658506 7.150143 6.986165 7.614547 5.893335 7.599172 7.201114 7.857072 6.494184 6.317480 3.831848 2.217757 7.893941 7.273549 8.693928 3.381714 0.000000 6.449950 7.938879 5.575947 4.492903 6.678346 5.537013 6.870261 4.241919 6.708486 5.928115 8.022597 6.809167 5.658120 2.970734 4.828392 3.258663 3.470618 2.188181 6.516929 9.299287 3.976767 1.095956 3.459426 2.180708 6.017874 7.183877 7.818741 7.692476 5.954756 8.041050 8.239584 7.107135 7.723409 4.782419 6.107019 5.286698 5.349174 3.134321 3.099516 6.567296 6.120544 9.412180 9.504688 10.185861 6.497108 5.068880 0.000000 2.257218 0.993582 6.851221 3.912096 4.634004 5.453567 3.161279 5.086799 5.069792 2.557579 5.512538 6.604560 7.132212 6.203126 7.731189 7.590719 4.609989 5.982435 1.980898 5.640171 4.552123 7.053642 5.885046 7.001352 5.699790 3.455634 2.773978 4.937235 4.779475 6.544371 5.484212 7.107237 7.122180 6.980705 8.233079 7.797789 8.754447 8.231657 8.182274 2.866780 2.418220 6.101932 4.815570 6.479313 3.086115 3.761681 8.074791 0.000000 5.159426 6.381235 7.907275 4.718858 7.526957 7.143667 6.907721 5.681249 7.435405 5.387322 9.056322 8.272024 7.844727 5.344777 7.864088 6.586780 3.412877 3.924309 5.358617 9.906989 2.168325 3.448648 1.095841 2.182977 7.698777 7.362567 7.440360 7.991498 6.419921 9.568800 9.252238 8.433079 9.297169 6.928451 8.688432 8.248794 8.700137 6.828107 6.658512 5.903866 4.407970 10.049134 9.626228 10.934784 5.567193 2.504969 4.353931 6.223977 0.000000 6.589066 8.003634 7.538951 5.299408 7.986313 7.169632 7.776426 5.691781 7.899965 6.459395 9.479443 8.327117 7.485713 4.784739 7.073013 5.559289 3.905830 3.433639 6.716565 10.576452 3.454197 2.173131 2.181830 1.095841 7.701584 8.167520 8.549101 8.697962 6.940249 9.728520 9.694261 8.489580 9.348082 6.499460 8.094052 7.505707 7.710628 5.543041 5.427554 6.994716 5.958738 10.680581 10.547135 11.558410 6.799930 4.354932 2.511656 7.997750 2.499465 0.000000 0.3373377 0.2360778 0.1605967 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= 285 286 286 286 286 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 17512 LenP2D= 55677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 286 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1035.83489444165 -1035.91354856620 -0.078654124554 -1036.20150640434 -0.287957838143 -1036.24116391457 -0.039657510227 -1036.28785599263 -0.046692078056 -1036.29050861519 -0.002652622562 -1036.29063621386 -0.000127598673 -1036.29067252477 -0.000036310910 -1036.29067610773 -0.000003582956 -1036.29086402821 -0.000187920482 -1036.29086478123 -0.000000753016 -1036.29086465204 0.000000129186 -1036.29086494281 -0.000000290770 -1036.29086495042 -0.000000007614 -1036.29086495127 -0.000000000844 -1036.29086495131 -0.000000000043 -1036.29086495129 0.000000000025 -1036.29086495130 -0.000000000015 -1036.29086495 18 1.031670713937e+03 -6.943450053867e+03 2.610014391234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.66809315e-01 7.55368263e-01 5.00792028e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003994240 -0.014267185 0.030884016 0.013429919 -0.022283747 0.002741169 -0.006853625 0.003220541 0.006038417 0.001783507 0.012468647 -0.003821798 -0.002637700 0.000151931 -0.008729946 0.004239561 0.000203195 -0.007137289 0.007368224 -0.006946473 -0.009651536 -0.005122920 -0.006293878 -0.000061579 0.002436980 -0.000963945 0.003423793 -0.013531110 0.006267833 -0.012422644 0.003527987 0.009649418 -0.000140063 0.003803096 0.004620608 0.005988613 0.005368117 0.004588319 -0.004885553 -0.003438671 -0.008403303 0.000535622 0.011814902 0.003591385 -0.009691473 -0.004675513 0.010998535 0.002670043 0.008054830 -0.002625447 -0.004371801 0.012217507 -0.007044493 -0.000196530 -0.002234417 0.005605592 -0.006949036 0.004605276 -0.002788228 -0.000348565 0.012952948 -0.006559566 -0.000743422 0.002927749 0.010422442 -0.001564557 -0.014741324 -0.000331796 0.003074983 -0.012344216 -0.002647978 0.002202312 0.001576156 -0.000677790 0.009047591 -0.001484724 0.002412417 -0.000145619 -0.005530765 0.003594082 -0.000525959 -0.002626432 -0.000662739 -0.000217851 0.003828743 0.008092359 0.000708352 -0.001670295 -0.003394894 -0.001754359 -0.002407605 -0.001122241 -0.000341801 -0.001112659 0.000437796 0.000983721 -0.002922506 0.000261318 0.000210296 -0.002117452 -0.001966099 0.001068456 -0.001351532 -0.002589663 -0.001341836 -0.000662721 -0.001086641 0.002896553 -0.000020516 -0.002500964 -0.000192101 0.001498869 0.001917262 -0.000307528 -0.000175566 0.001270029 0.000315719 -0.002216124 0.005476907 0.002641300 0.003746890 0.004318744 -0.003032738 0.002197128 0.000150617 0.005005379 -0.001192208 -0.005443498 -0.001295131 0.004899664 0.000645167 -0.002141548 -0.002448614 -0.005341014 -0.003421242 -0.003740515 -0.000942783 0.002283969 -0.002184891 0.005672411 -0.000338791 -0.000508708 0.001903687 0.001555351 -0.003201115 -0.003057794 0.001020856 -0.005129366 0.002000919 0.000475783 0.030884016 0.006016709 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.30562134620 -1036.30564796628 -0.000026620079 -1036.30564775601 0.000000210262 -1036.30564817397 -0.000000417960 -1036.30564818157 -0.000000007592 -1036.30564818678 -0.000000005219 -1036.30564818751 -0.000000000727 -1036.30564818743 0.000000000085 -1036.30564818743 -0.000000000005 -1036.30564819 9 1.031063388605e+03 -6.921186705266e+03 2.599233558886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778482 -18.755547 -14.044397 -13.993108 -10.009245 -9.945619 -9.937738 -9.931645 -9.926068 -9.924763 -9.922671 -9.918380 -9.907680 -9.904278 -9.899946 -9.899103 -9.898921 -9.897400 -9.894972 -9.894162 -9.893877 -9.893300 -9.891936 -9.887680 -0.960673 -0.921588 -0.896029 -0.849483 -0.774419 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1.181781 1.194288 1.201678 1.220672 1.227851 1.231742 1.250431 1.267509 1.273533 1.282135 1.309417 1.322085 1.337432 1.369336 1.400268 1.427208 1.466492 1.488872 1.498514 1.580959 1.606720 1.619565 1.733602 1.784255 22.344528 22.476488 22.526547 22.544475 22.565840 22.586298 22.594932 22.612692 22.617278 22.637660 22.650278 22.672313 22.684274 22.693961 22.704290 22.706199 22.714154 22.747463 22.787262 22.849899 31.571063 31.592940 41.505653 41.534301 29.117354 29.118484 22.044119 22.048635 15.961373 15.957363 15.956386 15.953278 15.952012 15.958700 15.958378 15.957975 15.954804 15.956621 15.957219 15.957101 15.952296 15.954460 15.954848 15.957216 15.956177 15.952666 15.956275 15.957158 2.311514 2.574319 1.957939 1.669050 1.479711 1.476517 1.635201 1.446861 1.567752 1.445400 1.575892 1.659157 1.628401 1.491876 1.438058 1.500308 1.505803 1.464375 1.560267 1.499008 1.565435 1.319041 1.534834 1.270399 1.221882 1.560916 1.274501 1.041923 1.236515 1.190563 1.243873 1.240497 1.322863 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1.924152 2.220142 2.182146 2.193379 2.049911 2.315450 1.758742 1.895827 2.167501 2.167449 2.099753 1.961162 2.216826 1.833744 2.205583 2.173509 2.142901 2.058156 2.046360 2.083376 1.887631 1.923781 2.014776 2.294757 2.098324 2.253525 2.351272 2.765922 2.340612 2.211098 2.287098 2.491537 2.266358 2.430770 2.250611 2.629502 2.418120 2.430293 2.308880 2.361033 2.614021 2.553645 2.446973 2.573645 2.788660 2.738681 2.950670 2.938261 2.700588 2.954986 2.953386 2.898534 2.947932 2.948041 2.967753 2.705619 2.965829 2.834854 3.060021 2.849413 2.842421 2.880476 2.876016 2.890413 2.833493 2.782794 2.852372 2.770126 2.756936 2.693179 2.736389 2.686841 2.711471 2.761388 2.814495 2.712821 2.800677 2.696921 2.855965 2.947407 2.864893 2.829375 2.976919 2.793581 2.927525 2.981662 2.962716 3.158899 3.014589 2.989705 2.957080 2.919914 3.217321 2.948056 3.189346 3.284443 4.282405 4.163488 4.751217 4.907372 57.409512 57.414956 57.413403 57.408111 57.413082 57.410739 57.402886 57.386011 57.407618 57.405429 57.397166 57.394726 57.381456 57.395427 57.395656 57.399953 57.392196 57.398597 57.388668 57.395370 80.070934 80.072467 105.849809 105.846065 1.031063388605D+03 PT6804.300S Sat Nov 4 06:57:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.422234 -0.416985 -0.071917 -0.285875 0.462439 -0.276680 -0.563036 0.179519 -0.475241 0.124152 -0.460171 -0.451035 -0.381412 0.087949 -0.450397 -0.549236 0.187008 0.187006 -0.382609 -0.754677 -0.300378 -0.446686 -0.273240 -0.252183 0.234585 0.226120 0.244374 0.231574 0.153301 0.235508 0.204344 0.202828 0.217216 0.205686 0.214495 0.227365 0.221840 0.225642 0.227437 0.228500 0.208801 0.217352 0.235596 0.225416 0.329797 0.223656 0.240962 0.356697 0.223722 0.223105 0.00000 -9.94562 -9.93774 -9.93165 -9.92607 -9.92476 -9.92267 -9.91838 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 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0.51253 0.26561 0.51032 0.26712 0.48364 0.16610 0.51516 0.22955 0.51648 0.24840 0.47980 0.16275 0.51622 0.26415 0.51650 0.26391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451714 -0.423080 -0.062749 -0.298546 0.438939 -0.279347 -0.587513 0.195647 -0.517198 0.144648 -0.452723 -0.442155 -0.384885 0.083567 -0.451390 -0.543469 0.167770 0.173619 -0.379255 -0.739642 -0.320973 -0.435511 -0.251748 -0.251050 0.236406 0.219117 0.252216 0.228896 0.195554 0.245857 0.194376 0.199696 0.219133 0.201486 0.217313 0.226687 0.224661 0.222477 0.226809 0.224735 0.230675 0.220915 0.221855 0.222560 0.350256 0.255296 0.235116 0.357444 0.219637 0.219585 0.00000 8.01431172e-01 8.21949549e-01 5.94077565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0370 2.0892 1.5100 3.2855 -142.7012 -147.7066 -142.3569 -1.6504 1.8143 -6.6835 1.5537 -3.4517 1.8980 -1.6504 1.8143 -6.6835 -49.5063 85.2648 -6.3814 -30.3142 -7.2260 14.4127 6.4327 7.9442 30.9582 3.8880 -5219.9893 -3522.7986 -813.4497 -26.4176 -67.6023 26.1844 -196.4063 36.2170 -23.2617 -1431.5704 -1077.1328 -735.7814 -6.0516 37.2163 12.0351 0 -1036.3056482 3.532E-9 4.129E-5 1.155129,-2.5662316,1.4111026,-1.2270602,1.3488765,-4.9689927 C01 [X(C20H26N2O2)] 0.8014312 0.8219495 0.5940776 @ -0.000012979 0.000015269 -0.000108616 0.000086603 -0.000006818 0.000042883 0.000002509 0.000047090 -0.000068904 -0.000072480 0.000053993 0.000097499 -0.000023332 0.000005612 -0.000001612 0.000015887 -0.000039433 0.000030284 0.000104877 -0.000010939 -0.000018370 -0.000035283 -0.000054965 -0.000120569 0.000031768 -0.000011142 -0.000028842 0.000031396 -0.000046684 0.000208645 -0.000021918 0.000006393 0.000065091 0.000039950 0.000020963 -0.000032183 -0.000049909 -0.000010144 0.000116333 -0.000000465 0.000023898 -0.000019345 0.000086209 -0.000003446 0.000011044 -0.000090526 0.000047681 0.000013643 0.000024188 -0.000056016 -0.000151158 0.000017787 0.000005347 0.000103300 -0.000053136 0.000078536 -0.000024853 -0.000024528 0.000006453 0.000004065 0.000060175 -0.000034960 -0.000075120 0.000013681 0.000022976 0.000036683 -0.000025710 0.000014353 0.000012852 -0.000014190 -0.000006156 0.000019695 0.000012076 0.000022322 -0.000000323 0.000008323 0.000004457 0.000011048 -0.000018698 -0.000007723 -0.000015209 0.000021518 -0.000003387 0.000011492 -0.000037413 0.000018418 -0.000009906 0.000008016 0.000013906 0.000003772 -0.000009132 -0.000026267 -0.000021992 -0.000016411 0.000006892 -0.000007451 0.000009174 -0.000004047 -0.000020208 0.000018900 -0.000002143 -0.000016825 0.000009224 0.000000714 -0.000028460 -0.000019495 -0.000009489 -0.000005525 -0.000018238 -0.000013792 0.000002079 0.000006724 -0.000014257 -0.000013078 -0.000002050 -0.000011002 -0.000016652 -0.000011821 -0.000030943 0.000007807 -0.000036854 0.000034002 0.000051693 -0.000005694 0.000001412 -0.000006079 -0.000004737 0.000007939 -0.000010095 0.000014141 0.000023327 -0.000003621 0.000008997 0.000010501 0.000005839 0.000007261 -0.000019913 0.000009309 -0.000000905 -0.000011150 -0.000006297 -0.000029747 -0.000038971 -0.000033918 0.000004365 -0.000007535 0.000010574 -0.000008099 -0.000011134 -0.000010420 300.2261999999998 AuxInfo=1/0/N:20,11,24,23,12,22,21,16,9,13,15,7,19,18,14,17,8,6,5,10,3,4,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,17.3/rA:50OONNCCCC3CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s5;s1s4s7;s5;s9;s3s12;s8;s3;s14s15;s4;s14s17;s2s10;s11;s17;s18;s21;s22s23;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s20;s20;s1;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000201188 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:20,11,24,23,12,22,21,16,9,13,15,7,19,18,14,17,8,6,5,10,3,4,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,17.3/rA:50OONNCCCC3CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s5;s1s4s7;s5;s9;s3s12;s8;s3;s14s15;s4;s14s17;s2s10;s11;s17;s18;s21;s22s23;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s20;s20;s1;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28760.inp" -scrdir="/scratch/" chk=000201188-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 000201188 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000042 0.007496 0.001752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.216967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2254.5840944470 292 680 292 88 88 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 50 50 50 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 0 300.2261999999998 AuxInfo=1/0/N:20,11,24,23,12,22,21,16,9,13,15,7,19,18,14,17,8,6,5,10,3,4,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,17.3/rA:50OONNCCCC3CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s5;s1s4s7;s5;s9;s3s12;s8;s3;s14s15;s4;s14s17;s2s10;s11;s17;s18;s21;s22s23;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s20;s20;s1;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.745894 0.000000 5.336918 6.646788 0.000000 2.429159 3.772846 3.731787 0.000000 3.466894 4.521205 2.566458 2.911262 0.000000 4.167994 5.179952 1.499774 2.579405 1.560418 0.000000 2.517874 2.968297 3.871533 2.489991 1.558868 2.497238 0.000000 3.601716 4.850585 2.446096 1.410565 2.527099 1.508532 2.814032 0.000000 3.404372 5.246236 2.939855 3.350913 1.555842 2.535965 2.595425 3.110508 0.000000 1.485722 2.475691 4.436226 1.469730 2.675356 3.074256 1.557650 2.538391 3.234174 0.000000 4.780642 5.312019 3.132401 4.386327 1.563778 2.528265 2.534093 3.863606 2.584382 3.991154 0.000000 4.845218 6.741368 2.498250 4.365712 2.562324 2.941799 3.957176 3.699454 1.546012 4.605340 3.120147 0.000000 5.298928 7.131909 1.488794 4.091085 2.993496 2.500436 4.371805 3.060122 2.527088 4.785036 3.722970 1.540934 0.000000 4.600160 5.979226 2.852740 2.300256 3.806267 2.569179 4.194449 1.388119 4.133832 3.704044 5.072639 4.363040 3.312490 0.000000 6.238003 7.429229 1.492746 4.202068 3.864394 2.440196 4.925979 2.796643 4.317651 5.219413 4.451375 3.842355 2.477906 2.528918 0.000000 5.964059 7.333628 2.584824 3.733765 4.478167 3.043885 5.234054 2.531305 4.759601 5.048620 5.458566 4.501637 3.097486 1.511162 1.572710 0.000000 3.090458 4.546543 4.619171 1.417056 4.260685 3.736846 3.872822 2.285905 4.447565 2.600563 5.762969 5.290919 4.811228 2.333549 4.758329 3.819930 0.000000 4.374520 5.844711 4.220295 2.304842 4.694540 3.742704 4.713766 2.280305 4.856561 3.744979 6.120111 5.304764 4.433144 1.450962 3.955034 2.698290 1.444451 0.000000 2.361968 1.459705 5.684531 2.497088 3.961109 4.232305 2.555337 3.621352 4.738213 1.553578 5.025120 6.119373 6.229745 4.629469 6.280847 6.021353 3.198906 4.442258 0.000000 5.141730 5.605190 4.491706 5.420097 2.639639 3.954443 3.233897 5.153373 3.084777 4.712837 1.543662 3.694878 4.742899 6.409116 5.895372 6.872737 6.795659 7.330690 5.686918 0.000000 3.266847 4.633310 5.995077 2.574297 5.389823 5.078494 4.755259 3.674902 5.440439 3.260144 6.903640 6.396158 6.058473 3.681183 6.151704 5.117929 1.412401 2.494892 3.456988 7.778799 0.000000 5.469139 6.954660 5.406586 3.642334 6.092386 5.110207 6.100989 3.683228 6.130745 5.019819 7.519554 6.457111 5.489516 2.635265 4.910802 3.424015 2.471015 1.419285 5.554985 8.724063 2.880859 0.000000 4.618552 5.966000 6.849394 3.790213 6.617756 6.125831 6.112673 4.644033 6.578748 4.650129 8.145512 7.352851 6.837833 4.250942 6.770595 5.497895 2.416940 2.828692 4.791002 9.082963 1.410673 2.464347 0.000000 5.558062 6.993710 6.606919 4.204617 6.916662 6.142367 6.680673 4.650864 6.877976 5.372325 8.414489 7.385168 6.601645 3.851235 6.252499 4.806682 2.810226 2.437483 5.684725 9.502173 2.472307 1.408639 1.425125 0.000000 4.806304 5.244832 2.096758 3.153853 2.163316 1.111791 2.778109 2.162277 3.472264 3.510540 2.595117 3.874373 3.410281 3.108082 2.662392 3.442150 4.309755 4.297646 4.339258 4.114536 5.637157 5.636481 6.684454 6.686473 0.000000 3.374965 2.947324 4.151612 2.967757 2.165371 2.714014 1.107852 3.139804 3.524614 2.164400 2.665861 4.723069 4.963766 4.478348 5.035567 5.438778 4.316433 5.074899 2.565790 3.504210 5.227704 6.457252 6.557596 7.080628 2.529695 0.000000 2.535670 2.785676 4.735530 3.375383 2.204468 3.478514 1.103748 3.856056 2.871491 2.149801 2.797315 4.331123 5.057811 5.221909 5.912308 6.267871 4.672458 5.646936 2.917149 2.927614 5.354663 6.999121 6.749205 7.459769 3.766295 1.766375 0.000000 3.489278 5.248221 3.964795 4.104777 2.197482 3.505581 2.883733 4.100377 1.106409 3.633725 2.818996 2.200187 3.499269 5.185423 5.386941 5.865035 5.208947 5.795524 5.038363 2.722170 6.032642 7.051774 7.227599 7.675868 4.319455 3.852365 2.720301 0.000000 2.779258 5.044544 3.291719 2.759574 2.193356 2.803864 2.790692 2.795305 1.111062 2.842813 3.540420 2.154818 2.740730 3.667635 4.444182 4.504925 3.626788 4.111202 4.391409 4.100487 4.509084 5.303784 5.593855 5.934645 3.842479 3.809219 3.151666 1.787276 0.000000 5.609957 6.338583 2.676576 4.919004 2.180149 2.632960 3.468942 4.110649 2.910082 4.801019 1.105945 2.861779 3.281780 5.119284 3.965414 5.193630 6.212902 6.328812 5.916462 2.181052 7.453939 7.676930 8.601121 8.701424 2.695792 3.588112 3.850836 3.301199 3.906302 0.000000 5.120189 5.097033 3.590478 4.558977 2.171854 2.779164 2.636635 4.060587 3.517857 4.109015 1.109743 4.132075 4.495695 5.280821 4.675433 5.689023 5.949895 6.325645 4.842851 2.171799 7.088003 7.732615 8.343763 8.624902 2.394117 2.289747 2.977614 3.790603 4.342574 1.767710 0.000000 5.205060 7.374089 3.446005 4.996582 3.523108 3.950593 4.771929 4.477032 2.189786 5.245229 4.118117 1.106557 2.171727 4.987879 4.642374 5.115783 5.746854 5.756987 6.793072 4.439591 6.714978 6.772624 7.578206 7.610304 4.937850 5.644812 5.022227 2.533071 2.482285 3.885232 5.169584 0.000000 5.592860 7.202337 2.785155 5.161417 2.835950 3.332898 4.318885 4.410042 2.191761 5.257281 2.790590 1.105537 2.179314 5.148232 4.170579 5.133985 6.209489 6.219104 6.699927 3.197034 7.358329 7.413174 8.364922 8.394439 4.040903 4.941065 4.595274 2.549683 3.083434 2.283075 3.829250 1.782960 0.000000 4.967915 7.043667 2.173619 3.695323 3.430616 2.853594 4.553243 2.826310 2.799546 4.593590 4.489974 2.168505 1.117639 2.789396 2.759815 2.758568 4.127904 3.665315 6.035287 5.493163 5.289674 4.595688 5.940025 5.653588 3.863678 5.237418 5.274247 3.794337 2.546394 4.234478 5.223706 2.452817 3.086613 0.000000 6.389383 8.226188 2.103170 5.142902 3.983643 3.427754 5.425792 4.032342 3.495316 5.887472 4.453563 2.188608 1.106568 4.055856 2.693920 3.451433 5.766428 5.208022 7.317454 5.409617 7.010525 6.114894 7.676190 7.293405 4.184617 5.959873 6.088291 4.356497 3.765549 3.785772 5.219317 2.532977 2.492239 1.792975 0.000000 6.579625 7.362862 2.102023 4.462951 4.094160 2.619405 4.991297 3.093188 4.888331 5.380115 4.475223 4.598668 3.406021 2.973981 1.106729 2.198602 5.100134 4.373130 6.233301 5.993261 6.496790 5.353356 7.158980 6.676694 2.356894 4.853650 6.010508 5.913291 5.104943 4.027841 4.434687 5.511566 4.782688 3.777872 3.659788 0.000000 7.180860 8.485933 2.119507 5.232008 4.674920 3.393350 5.882977 3.841620 4.939798 6.244830 5.083318 4.135992 2.709291 3.452530 1.105793 2.206759 5.720987 4.808787 7.363063 6.444315 7.087241 5.601040 7.611836 6.976005 3.618584 6.026378 6.813647 5.970414 5.130330 4.399036 5.385014 4.808114 4.336621 3.086787 2.451738 1.784278 0.000000 6.760090 7.881713 3.478358 4.405168 5.364373 3.851703 5.993861 3.291051 5.801352 5.747566 6.263216 5.575190 4.154485 2.180275 2.192230 1.108302 4.330647 3.087705 6.514064 7.737192 5.545754 3.520778 5.761234 4.912332 3.993972 6.043761 7.068736 6.904091 5.550001 5.987958 6.343516 6.212235 6.144210 3.856265 4.402753 2.385460 2.656831 0.000000 6.351303 8.036558 3.070205 4.311777 5.047882 3.775049 5.905769 3.242588 4.999206 5.650873 6.073282 4.525254 3.069996 2.157384 2.219881 1.109669 4.215496 3.005249 6.738921 7.388395 5.392788 3.435682 5.607116 4.789506 4.357237 6.263212 6.872486 6.082140 4.647129 5.740717 6.458837 4.918208 5.238887 2.502740 3.215366 3.085956 2.423759 1.771403 0.000000 3.344406 2.063159 5.572043 2.804622 4.073820 4.100147 2.768155 3.607777 5.137746 2.187698 4.956347 6.406375 6.362349 4.580831 6.022786 5.854453 3.561766 4.569470 1.101267 5.784839 4.028508 5.700611 5.261654 5.977528 3.930833 2.339429 3.315775 5.546061 4.934506 5.791200 4.555591 7.205747 6.889835 6.270292 7.404993 5.788114 7.121957 6.210874 6.706408 0.000000 2.623173 2.128039 6.273699 2.705628 4.800645 4.901255 3.514854 3.986156 5.398726 2.189892 6.000374 6.732106 6.727953 4.730563 6.717016 6.200710 2.880207 4.202826 1.106572 6.696417 2.727707 5.098604 3.962254 4.988116 5.087602 3.619016 3.892514 5.746951 4.852705 6.835857 5.872108 7.313293 7.429581 6.360830 7.806149 6.725963 7.797530 6.619808 6.844443 1.797996 0.000000 5.308517 6.219440 4.602241 5.731331 2.979434 4.310718 3.791601 5.451719 2.844426 5.115648 2.209075 3.218464 4.506870 6.620530 6.075777 7.023787 7.027944 7.518082 6.264912 1.105407 7.982356 8.862270 9.238556 9.631891 4.698563 4.300577 3.452718 2.276386 3.884475 2.530072 3.105575 3.750077 2.657272 5.247868 5.084287 6.355205 6.511833 7.974415 7.382557 6.500187 7.197382 0.000000 4.644535 4.834301 5.165970 5.325700 2.903287 4.358753 2.944282 5.343168 3.370149 4.354929 2.213155 4.335072 5.414383 6.680641 6.545440 7.355844 6.692529 7.429308 5.154871 1.105829 7.523730 8.822284 8.884227 9.460345 4.514968 3.229284 2.302633 2.827369 4.212464 3.116896 2.580601 5.007256 4.044912 6.012638 6.202720 6.618972 7.210403 8.210139 7.906208 5.345192 6.176006 1.787576 0.000000 6.184441 6.365381 5.136636 6.377696 3.576071 4.713310 4.145804 6.020742 4.127031 5.676078 2.186098 4.532428 5.503593 7.249792 6.466700 7.591511 7.772859 8.253981 6.524553 1.105319 8.789909 9.655358 10.096254 10.483633 4.679275 4.196704 3.844017 3.788079 5.171866 2.534432 2.465996 5.278768 3.839453 6.357945 6.040589 6.446877 6.932333 8.393833 8.146865 6.503579 7.575663 1.778911 1.780233 0.000000 0.990438 3.614851 4.986296 2.696080 3.194200 4.017895 2.669534 3.605987 2.719813 2.041820 4.519940 4.105239 4.710725 4.576029 6.006325 5.812377 3.393779 4.487363 3.251092 4.794541 3.719573 5.588804 4.978594 5.783773 4.820850 3.702931 2.639740 2.734867 2.023212 5.254712 5.063795 4.338217 4.894074 4.384540 5.765995 6.482642 6.856134 6.717683 6.072852 4.141937 3.563595 4.769910 4.412863 5.883400 0.000000 2.767576 3.974676 6.543828 2.915269 5.508161 5.484102 4.636003 4.228537 5.546025 3.083210 6.977476 6.688598 6.586351 4.521066 6.888160 6.004747 2.191294 3.490542 3.050580 7.676167 1.093182 3.973158 2.181920 3.463541 6.024649 5.139340 5.035332 5.956624 4.640728 7.658505 7.150143 6.986164 7.614547 5.893335 7.599172 7.201113 7.857072 6.494185 6.317479 3.831849 2.217758 7.893940 7.273549 8.693928 3.381713 0.000000 6.449950 7.938879 5.575947 4.492903 6.678345 5.537013 6.870261 4.241919 6.708486 5.928114 8.022597 6.809167 5.658119 2.970733 4.828392 3.258663 3.470619 2.188182 6.516928 9.299287 3.976767 1.095955 3.459426 2.180707 6.017874 7.183877 7.818741 7.692476 5.954756 8.041049 8.239584 7.107135 7.723409 4.782419 6.107019 5.286698 5.349174 3.134321 3.099515 6.567296 6.120543 9.412179 9.504687 10.185861 6.497108 5.068879 0.000000 2.257219 0.993582 6.851222 3.912096 4.634004 5.453567 3.161279 5.086799 5.069792 2.557580 5.512539 6.604560 7.132212 6.203127 7.731189 7.590719 4.609989 5.982434 1.980899 5.640170 4.552123 7.053643 5.885046 7.001352 5.699790 3.455634 2.773978 4.937235 4.779475 6.544371 5.484212 7.107237 7.122180 6.980705 8.233079 7.797789 8.754447 8.231657 8.182273 2.866780 2.418220 6.101932 4.815570 6.479312 3.086115 3.761681 8.074791 0.000000 5.159426 6.381236 7.907275 4.718858 7.526957 7.143667 6.907721 5.681249 7.435405 5.387322 9.056323 8.272025 7.844727 5.344777 7.864088 6.586780 3.412878 3.924309 5.358617 9.906990 2.168326 3.448648 1.095840 2.182977 7.698777 7.362567 7.440360 7.991498 6.419922 9.568799 9.252238 8.433079 9.297169 6.928451 8.688432 8.248794 8.700137 6.828107 6.658511 5.903866 4.407970 10.049134 9.626228 10.934784 5.567193 2.504969 4.353930 6.223978 0.000000 6.589065 8.003634 7.538951 5.299408 7.986313 7.169632 7.776426 5.691781 7.899965 6.459395 9.479443 8.327117 7.485713 4.784738 7.073013 5.559289 3.905830 3.433639 6.716564 10.576451 3.454197 2.173131 2.181829 1.095841 7.701583 8.167520 8.549101 8.697962 6.940249 9.728520 9.694260 8.489580 9.348082 6.499460 8.094052 7.505707 7.710628 5.543041 5.427553 6.994716 5.958738 10.680581 10.547134 11.558410 6.799930 4.354932 2.511656 7.997750 2.499464 0.000000 C20H26N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:20,11,24,23,12,22,21,16,9,13,15,7,19,18,14,17,8,6,5,10,3,4,2,1/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,17.3/rA:50OONNCCCC3CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s4s6;s5;s1s4s7;s5;s9;s3s12;s8;s3;s14s15;s4;s14s17;s2s10;s11;s17;s18;s21;s22s23;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s19;s19;s20;s20;s20;s1;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3373377 0.2360778 0.1605967 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= 19306 NPrTT= 97602 LenC2= 17512 LenP2D= 55677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.25D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1035.86510171228 -1035.93066292837 -0.065561216093 -1036.21484692941 -0.284184001040 -1036.25657712889 -0.041730199476 -1036.30194898729 -0.045371858400 -1036.30511203869 -0.003163051404 -1036.30525226579 -0.000140227098 -1036.30528784381 -0.000035578019 -1036.30529252297 -0.000004679164 -1036.30564742689 -0.000354903918 -1036.30564853217 -0.000001105277 -1036.30564840413 0.000000128039 -1036.30564872866 -0.000000324530 -1036.30564873760 -0.000000008939 -1036.30564873930 -0.000000001707 -1036.30564873946 -0.000000000154 -1036.30564873946 -0.000000000005 -1036.30564873943 0.000000000035 -1036.30564874 18 1.031063392837e+03 -6.921186658578e+03 2.599233522555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591339. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.83D+02 9.45D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.12D+02 1.86D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 4.74D-01 5.53D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.59D-04 7.06D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.49D-08 1.21D-05. 4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 3.27D-12 9.94D-08. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.99D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 690 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.535 -5.418 238.069 13.664 10.018 161.557 488.499 -16.865 438.267 48.425 31.265 294.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8040.900S Sat Nov 4 07:36:38 2017 -18.77848 -18.75555 -14.04440 -13.99311 -10.00925 -9.94562 -9.93774 -9.93165 -9.92607 -9.92476 -9.92267 -9.91838 -9.90768 -9.90428 -9.89995 -9.89910 -9.89892 -9.89740 -9.89497 -9.89416 -9.89388 -9.89330 -9.89194 -9.88768 -0.96067 -0.92159 -0.89603 -0.84948 -0.77442 -0.75341 -0.73181 -0.71533 -0.69136 -0.68303 -0.66470 -0.65408 -0.63876 -0.62692 -0.59504 -0.58268 -0.56676 -0.55262 -0.54603 -0.52330 -0.52011 -0.49326 -0.48653 -0.46999 -0.45269 -0.44899 -0.43803 -0.43150 -0.42233 -0.41471 -0.40532 -0.39994 -0.39548 -0.39133 -0.38268 -0.37748 -0.36974 -0.36643 -0.36560 -0.36274 -0.35523 -0.35226 -0.34339 -0.33927 -0.33317 -0.33036 -0.32130 -0.31520 -0.30738 -0.30337 -0.29997 -0.29789 -0.28978 -0.28740 -0.27984 -0.27592 -0.27557 -0.26728 -0.24843 -0.23294 -0.22046 -0.19304 -0.17336 -0.16699 -0.03823 -0.01319 0.01612 0.03241 0.05611 0.06780 0.07623 0.08154 0.08208 0.09128 0.09949 0.10175 0.10645 0.10689 0.11585 0.12306 0.12583 0.12949 0.13111 0.13275 0.13580 0.13933 0.14365 0.14449 0.14805 0.15516 0.15761 0.15983 0.16353 0.16996 0.17048 0.17629 0.18062 0.18310 0.18592 0.18711 0.19136 0.19784 0.20250 0.20711 0.21284 0.21628 0.21841 0.22355 0.23489 0.23859 0.24200 0.24737 0.24784 0.25047 0.25799 0.26910 0.27036 0.28331 0.28947 0.29297 0.29835 0.30240 0.31334 0.32149 0.32391 0.32694 0.33495 0.34026 0.34231 0.34893 0.35040 0.35113 0.36283 0.36620 0.36964 0.37339 0.37943 0.38124 0.38994 0.39733 0.39916 0.40322 0.40725 0.41245 0.41694 0.42477 0.43452 0.43601 0.44645 0.45505 0.45918 0.46965 0.47288 0.47961 0.48737 0.49434 0.50544 0.51305 0.51949 0.52469 0.53820 0.54127 0.55704 0.56344 0.57003 0.57212 0.58469 0.60795 0.60953 0.61662 0.62875 0.63301 0.64662 0.65610 0.65841 0.66898 0.68816 0.69334 0.71863 0.73004 0.75104 0.77948 0.79106 0.80177 0.81791 0.83933 0.86084 0.87102 0.88036 0.88961 0.90263 0.90579 0.92163 0.93539 0.93635 0.94097 0.96168 0.96593 0.97962 0.98680 0.98932 0.99394 1.00602 1.01099 1.01505 1.03095 1.04246 1.05562 1.06178 1.06851 1.08529 1.09524 1.10095 1.11522 1.15744 1.15893 1.16330 1.16606 1.17065 1.17843 1.18178 1.19429 1.20168 1.22067 1.22785 1.23174 1.25043 1.26751 1.27353 1.28214 1.30942 1.32208 1.33743 1.36934 1.40027 1.42721 1.46649 1.48887 1.49852 1.58096 1.60672 1.61956 1.73360 1.78425 22.34453 22.47649 22.52655 22.54448 22.56584 22.58630 22.59493 22.61269 22.61728 22.63766 22.65028 22.67231 22.68427 22.69396 22.70429 22.70620 22.71415 22.74746 22.78726 22.84990 31.57106 31.59294 41.50565 41.53430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451708 -0.423081 -0.062736 -0.298522 0.439053 -0.279438 -0.587556 0.195673 -0.517163 0.144630 -0.452766 -0.442164 -0.384886 0.083555 -0.451392 -0.543461 0.167751 0.173635 -0.379258 -0.739646 -0.320973 -0.435525 -0.251752 -0.251044 0.236421 0.219122 0.252223 0.228876 0.195548 0.245859 0.194376 0.199696 0.219130 0.201486 0.217313 0.226691 0.224661 0.222476 0.226809 0.224736 0.230678 0.220914 0.221857 0.222562 0.350256 0.255298 0.235119 0.357444 0.219637 0.219582 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 N C C C C C C C C C C C C C C C C C C C C -0.101451 -0.065637 -0.062736 -0.298522 0.439053 -0.043016 -0.116210 0.195673 -0.092739 0.144630 -0.012531 -0.023338 0.033913 0.083555 -0.000040 -0.094176 0.167751 0.173635 0.076156 -0.074313 -0.065675 -0.200407 -0.032114 -0.031462 0.00000 -7.96975165e-01 -8.25588674e-01 5.95053842e-01 2.88535272e+02 -5.41808835e+00 2.38068936e+02 1.36642012e+01 1.00182412e+01 1.61557485e+02 -9.7497 -4.9975 -0.0007 0.0004 0.0008 12.0218 44.2410 68.9959 74.8802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.1869 68.9214 74.8531 89.4528 101.6979 118.1931 145.0092 169.4404 179.4052 193.9666 200.4744 229.6682 243.3103 269.6369 276.2620 293.5048 308.9594 311.4385 321.5728 329.2844 352.0298 364.5724 369.4375 374.8632 432.4825 442.5241 445.1385 465.4563 483.8938 501.7349 523.7135 549.3158 557.5273 582.9801 589.3958 606.5518 637.6601 651.2819 694.4843 726.0474 746.7764 751.6229 754.9980 769.7814 777.5051 785.4893 829.2555 852.4516 861.8952 875.2896 887.5897 904.7374 916.8147 924.0729 930.9786 947.1069 960.5337 969.6600 973.6650 986.3013 1001.2830 1016.9617 1017.9446 1028.6094 1035.2394 1052.8727 1057.7531 1069.3092 1090.1276 1110.0368 1119.3606 1130.0613 1137.7563 1146.1927 1160.9361 1163.5546 1181.4290 1189.2727 1200.7296 1206.5959 1221.2856 1247.3402 1258.5098 1267.5555 1271.3308 1279.3153 1291.8214 1295.9106 1307.2499 1311.7212 1323.7683 1327.2087 1332.5066 1338.9464 1342.9859 1351.2239 1359.5330 1368.9672 1370.5719 1376.0888 1395.1317 1403.8414 1409.6129 1446.6122 1451.9147 1454.3704 1459.9936 1466.2943 1467.5710 1468.3697 1474.7679 1476.3273 1480.0406 1485.8686 1494.0422 1574.5182 1595.9542 1622.2159 2877.2032 2930.5983 2951.8661 2960.1423 2969.9916 2976.9451 2986.4368 2997.1677 2998.1700 3005.8282 3006.1744 3018.8242 3028.1162 3029.7826 3053.9492 3060.0936 3067.7377 3071.9744 3072.3556 3096.8798 3122.9307 3135.6266 3153.8710 3170.8269 3529.6714 3563.1431 4.6405 3.9747 2.6981 3.9290 4.0630 3.0610 3.1622 1.9090 4.3010 3.2148 2.8417 1.8935 2.7697 3.3318 2.2808 2.7115 2.8104 1.9267 2.0183 3.8522 2.6369 2.2290 2.3037 2.5037 3.0197 4.0412 3.5896 2.8427 1.4302 2.5690 4.2579 3.5598 3.4538 3.9310 5.2301 3.2508 4.9919 5.3365 3.2048 3.1190 2.0695 1.9025 3.8940 3.5094 1.3709 2.1089 2.9503 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