Gaussian 09 GINC-KIMIK2032 CBGUSER 000233367 EM64L-G09RevD.01 19-Dec-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 322.2102999999998 0 1 AuxInfo=1/0/N:23,25,22,11,24,8,9,10,13,14,20,19,18,21,17,15,12,16,7,6,5,1,2,3,4/E:(7,8)(9,10)(22,23)/CRV:3.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1/rA:50OOO1ONNN2CCCCC3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s3s6s11;s1s9;s2s10;s6;s7s15;s16;s17;s15;s17;s4s19s20;s18;s18;s7s22;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s6;s19;s20;s22;s23;s23;s23;s24;s1;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18178.inp" -scrdir="/scratch/" chk=000233367.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 000233367 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 22 22 23 23 23 24 25 25 25 13 46 14 47 12 21 25 8 9 10 12 15 38 16 24 11 26 27 13 28 29 14 30 31 12 32 33 34 35 36 37 16 19 17 18 20 22 23 21 39 21 40 24 41 42 43 44 45 48 49 50 1.4438 0.9743 1.4439 0.9743 1.2162 1.374 1.4501 1.4965 1.4951 1.4946 1.4147 1.4211 1.0333 1.3927 1.3255 1.54 1.115 1.1114 1.5376 1.111 1.1136 1.5376 1.1111 1.1131 1.5133 1.1137 1.1097 1.1043 1.1023 1.1025 1.1041 1.455 1.3822 1.423 1.4502 1.4149 1.3739 1.4913 1.4183 1.095 1.3883 1.086 1.4334 1.0873 1.1012 1.1013 1.098 1.0964 1.0974 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 21 8 8 9 12 12 15 16 5 5 5 11 11 26 5 5 5 13 13 28 5 5 5 14 14 30 8 8 8 12 12 32 3 3 6 1 1 1 9 9 34 2 2 2 10 10 36 6 6 16 7 7 15 16 16 18 17 17 22 15 15 21 17 17 21 4 4 19 18 18 24 18 18 18 42 42 43 7 7 22 4 4 4 48 48 49 1 2 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 46 47 25 9 10 10 15 38 38 24 11 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 12 32 33 32 33 33 6 11 11 9 34 35 34 35 35 10 36 37 36 37 37 16 19 19 15 17 17 18 20 20 22 23 23 21 39 39 21 40 40 19 20 20 24 41 41 42 43 44 43 44 44 22 45 45 48 49 50 49 50 50 110.1659 110.1709 118.2287 111.7291 112.0336 111.7858 126.1381 118.8458 115.016 118.3637 108.1632 109.9877 113.6534 109.0562 110.0936 105.8103 107.6859 114.1501 110.8794 110.0338 108.4783 105.5042 107.6183 114.128 110.956 109.9945 108.5402 105.5014 110.4081 109.1974 110.1914 110.3993 111.4364 105.0663 122.4769 124.2155 113.3059 103.4344 108.8723 109.599 112.0242 112.6881 109.9691 103.4236 109.5557 108.9751 112.6566 112.0428 109.9391 117.4112 122.7651 119.8238 118.1251 122.4927 119.3822 117.3247 119.8636 122.8116 119.0205 119.9135 121.066 119.23 120.3077 120.4623 119.0876 121.1548 119.7575 123.9615 113.4258 122.6127 119.6699 121.6385 118.6916 111.2346 111.2209 112.848 107.1462 107.0491 107.0401 123.1285 117.2708 119.6007 101.6636 110.3153 110.3183 111.172 111.1822 111.7609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 47 47 47 25 25 21 21 21 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 38 38 12 12 38 38 24 24 16 16 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 8 8 32 32 33 33 6 6 19 19 6 6 16 16 7 7 15 15 16 16 20 20 16 16 18 18 17 17 23 23 17 17 17 22 22 22 15 15 39 39 17 17 40 40 18 18 41 41 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 13 13 13 14 14 14 21 21 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 24 24 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 9 34 35 10 36 37 19 20 48 49 50 11 26 27 11 26 27 13 28 29 13 28 29 14 30 31 14 30 31 3 11 3 11 16 19 16 19 15 17 22 45 12 32 33 12 32 33 12 32 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 3 6 3 6 3 6 7 17 7 17 21 39 21 39 18 20 18 20 22 23 22 23 21 40 21 40 24 41 24 41 42 43 44 42 43 44 4 20 4 20 4 19 4 19 7 45 7 45 171.4248 -69.2934 51.0265 173.2152 52.8808 -67.4392 0.2137 -179.806 179.9325 61.9198 -62.0418 -150.7218 -31.7113 86.7014 82.958 -158.0314 -39.6187 87.0639 -35.4177 -154.402 -146.4807 91.0376 -27.9466 -146.6039 91.0289 -27.9921 87.1068 -35.2604 -154.2814 0.1287 179.6832 -179.7308 -0.1763 -179.601 0.4325 0.2632 -179.7033 -179.9589 0.0323 -0.0122 179.9772 168.9008 47.3436 -67.5739 49.3018 -72.2554 172.8271 -66.3752 172.0677 57.1501 172.7464 55.658 -68.9815 -62.2692 -179.3576 56.0029 52.6819 -64.4065 170.954 173.3764 -68.4252 56.1642 -61.7369 56.4615 -178.9492 53.2242 171.4226 -63.988 -6.0287 174.4257 114.814 -64.7315 -128.8297 51.6247 0.0604 -179.9311 -179.9721 0.0364 179.9415 -0.044 -0.0243 179.9903 -0.0331 179.9742 179.9581 -0.0347 0.0137 -179.974 -179.9938 0.0185 0.0213 179.9971 -179.971 0.0048 0.0048 -179.9802 179.9925 0.0075 -59.6435 59.7083 -179.9783 120.3689 -120.2792 0.0342 179.9895 0.011 -0.0251 179.9964 -179.9898 -0.0092 0.0341 -179.9853 -0.0061 -179.9952 179.9793 -0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 300 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= 20100 NPrTT= 102075 LenC2= 15369 LenP2D= 46412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.27D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00183 0.00244 0.00273 0.00327 0.00444 0.00458 0.00602 0.00881 0.01031 0.01105 0.01421 0.01478 0.01489 0.01569 0.01640 0.01656 0.01748 0.01786 0.01811 0.01910 0.01980 0.01995 0.02038 0.02057 0.02076 0.02100 0.02140 0.02259 0.03266 0.03355 0.04121 0.04217 0.04349 0.04663 0.05270 0.05426 0.05432 0.05453 0.05479 0.05515 0.05890 0.06088 0.07235 0.07281 0.08804 0.09003 0.09225 0.09392 0.09927 0.10615 0.10756 0.11202 0.12066 0.12637 0.12818 0.12994 0.13210 0.13525 0.14771 0.15825 0.15997 0.16000 0.16000 0.16000 0.16002 0.16004 0.16008 0.16016 0.16036 0.16135 0.16738 0.19038 0.19412 0.21334 0.21813 0.22006 0.22129 0.22378 0.22459 0.22666 0.23075 0.23343 0.23651 0.24414 0.24646 0.24940 0.25002 0.25028 0.25164 0.25596 0.27331 0.28343 0.28743 0.29377 0.31204 0.31833 0.32157 0.32240 0.32263 0.32359 0.32511 0.32532 0.32633 0.32667 0.33025 0.33216 0.33244 0.33363 0.33394 0.33474 0.33543 0.33592 0.33693 0.33923 0.33977 0.34082 0.34280 0.34325 0.34430 0.34866 0.35130 0.35276 0.36748 0.37833 0.38308 0.38465 0.39101 0.40329 0.41024 0.42012 0.42081 0.42365 0.42921 0.44751 0.46011 0.47587 0.49579 0.50668 0.52134 0.52516 0.53055 0.57882 0.86177 RFO step: Lambda=-3.96457429D-08. 1 2 0.00082310 0.00000038 0.00000021 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.78592 1.86980 2.78511 1.86981 2.40473 2.64623 2.77512 2.79836 2.80409 2.80118 2.62391 2.66247 1.95310 2.61717 2.54244 2.92268 2.08588 2.11142 2.90057 2.10580 2.08798 2.90028 2.10541 2.08758 2.89356 2.09278 2.09063 2.09695 2.09879 2.09993 2.09667 2.73145 2.64870 2.72804 2.73740 2.69165 2.64787 2.85892 2.70168 2.06154 2.65306 2.06527 2.70154 2.06945 2.09107 2.09094 2.08336 2.07075 2.07825 2.09040 2.09054 1.91048 1.91125 2.06012 1.98124 1.99856 1.98800 2.24404 2.09906 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0.86996 -1.17178 0.84742 -1.21631 3.02514 -1.16486 3.05459 1.01285 -3.12690 1.05559 -1.02738 -0.95400 -3.05469 1.14553 1.06249 -1.03820 -3.12117 -3.11218 -1.01300 1.06674 -0.94047 1.15872 -3.04473 1.07447 -3.10953 -1.02979 -0.74795 2.41108 1.30635 -1.81781 -2.92731 0.23172 -0.00213 3.13930 3.14011 -0.00164 -3.13801 0.00385 0.00285 -3.13847 -0.00146 3.14087 3.14030 -0.00055 0.00054 -3.14066 3.14136 0.00015 0.00145 -3.14132 -3.13935 0.00107 0.00042 -3.14114 -3.14156 0.00007 -1.04506 1.03236 3.13548 2.09694 -2.10883 -0.00571 3.14008 -0.00196 -0.00179 3.13935 3.14096 -0.00022 0.00051 -3.14067 -0.00062 -3.14151 3.14094 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00008 -0.00002 0.00001 -0.00003 -0.00005 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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0.00028 0.00037 0.00036 0.00046 0.00055 0.00055 0.00001 0.00005 0.00007 -0.00022 -0.00017 -0.00016 -0.00018 -0.00028 -0.00001 -0.00011 -0.00005 -0.00003 -0.00020 -0.00019 0.00004 -0.00009 0.00001 0.00002 0.00012 0.00008 0.00015 0.00007 0.00003 0.00010 0.00015 0.00010 0.00018 0.00002 -0.00004 -0.00001 -0.00007 -0.00013 -0.00010 -0.00005 -0.00011 -0.00008 0.00015 0.00010 0.00011 0.00017 0.00012 0.00013 0.00013 0.00008 0.00009 0.00022 0.00032 0.00031 0.00041 0.00015 0.00025 -0.00014 -0.00002 -0.00016 -0.00003 0.00002 -0.00003 0.00004 -0.00001 0.00011 0.00013 -0.00002 0.00000 -0.00006 -0.00004 -0.00008 -0.00006 0.00003 -0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00005 0.00003 -0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00003 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00007 -0.00004 0.00001 -0.00007 -0.00009 -0.00011 0.00006 -0.00004 -0.00002 -0.00001 0.00000 -0.00006 0.00002 0.00000 0.00006 0.00001 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-0.00003 0.00000 -0.00009 -0.00004 0.00003 -0.00012 -0.00013 -0.00014 0.00009 -0.00003 -0.00002 -0.00002 -0.00001 -0.00010 0.00002 0.00002 0.00006 -0.00001 -0.00002 0.00003 0.00004 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00005 -0.00007 0.00017 0.00014 0.00018 -0.00003 0.00001 0.00002 0.00001 0.00009 -0.00001 0.00002 0.00002 -0.00004 -0.00009 -0.00003 0.00004 0.00001 0.00004 -0.00002 -0.00004 0.00013 0.00002 -0.00006 -0.00013 0.00003 0.00001 0.00009 0.00003 0.00004 -0.00009 0.00003 -0.00012 0.00002 0.00007 -0.00008 0.00009 0.00006 0.00004 -0.00005 -0.00013 0.00000 -0.00004 0.00008 0.00002 -0.00006 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00011 -0.00013 -0.00001 -0.00003 0.00004 -0.00007 0.00008 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00045 -0.00043 -0.00037 -0.00062 -0.00057 -0.00061 0.00002 -0.00002 0.00016 0.00016 0.00016 0.00068 0.00075 0.00064 0.00010 0.00017 0.00006 0.00108 0.00103 0.00105 0.00164 0.00159 0.00161 0.00016 0.00022 0.00024 -0.00042 -0.00036 -0.00034 -0.00032 -0.00030 -0.00016 -0.00014 -0.00001 -0.00008 -0.00015 -0.00022 0.00001 -0.00001 -0.00004 0.00002 -0.00004 -0.00001 0.00009 -0.00010 -0.00007 0.00004 0.00002 0.00005 0.00016 -0.00003 -0.00012 0.00000 0.00002 -0.00007 0.00005 -0.00001 -0.00010 0.00002 -0.00016 -0.00012 -0.00018 -0.00014 -0.00010 -0.00015 -0.00018 -0.00014 -0.00020 0.00006 0.00005 0.00011 0.00009 -0.00008 -0.00010 -0.00013 -0.00011 -0.00007 -0.00004 0.00013 0.00004 0.00005 -0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00003 -0.00007 0.00000 -0.00004 0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00012 -0.00009 -0.00010 -0.00016 -0.00014 -0.00014 -0.00006 -0.00002 0.00003 0.00007 0.00001 -0.00003 0.00001 -0.00003 0.00006 0.00000 0.00005 -0.00002 2.78587 1.86980 2.78509 1.86981 2.40464 2.64619 2.77515 2.79824 2.80397 2.80104 2.62401 2.66244 1.95308 2.61715 2.54243 2.92258 2.08590 2.11144 2.90063 2.10579 2.08796 2.90031 2.10545 2.08756 2.89358 2.09282 2.09064 2.09695 2.09882 2.09997 2.09666 2.73147 2.64870 2.72807 2.73741 2.69167 2.64789 2.85892 2.70172 2.06153 2.65308 2.06527 2.70156 2.06946 2.09109 2.09095 2.08339 2.07075 2.07825 2.09041 2.09056 1.91049 1.91130 2.06005 1.98141 1.99869 1.98817 2.24401 2.09906 1.94005 2.05081 1.95838 1.90126 1.95621 1.87053 1.91232 1.86050 1.94342 1.96273 1.90662 1.89913 1.88571 1.86302 1.93917 1.96462 1.91078 1.89809 1.88607 1.86199 1.94489 1.87252 1.94356 1.88807 1.94061 1.87043 2.15199 2.12589 2.00517 1.85197 1.94595 1.93641 1.90824 1.92685 1.89434 1.85472 1.93644 1.94773 1.92321 1.90784 1.89377 1.99825 2.18020 2.10474 2.03776 2.16020 2.08523 2.04538 2.08082 2.15699 2.05669 2.10803 2.11847 2.07539 2.06691 2.14089 2.09195 2.12155 2.06968 2.13882 2.01613 2.12824 2.10714 2.09869 2.07736 1.94163 1.94139 1.93983 1.86535 1.88610 1.88661 2.14615 2.03656 2.10047 1.83015 1.94267 1.94304 1.91740 1.91725 1.91193 3.09887 -1.10817 1.00554 3.13058 1.03994 -1.07429 0.00318 -3.13804 3.13906 1.06678 -1.07182 -2.61013 -0.54186 1.51267 1.34836 -2.86655 -0.81203 1.46360 -0.67311 -2.73823 -2.48987 1.65659 -0.40852 -2.48931 1.66028 -0.40748 1.47235 -0.66125 -2.72900 -0.02689 3.09699 3.12752 -0.03179 -3.12968 0.01115 0.00004 3.14087 -3.14044 0.00129 -0.00028 3.14069 2.93365 0.86995 -1.17168 0.84733 -1.21638 3.02518 -1.16484 3.05464 1.01301 -3.12693 1.05547 -1.02738 -0.95397 -3.05476 1.14558 1.06248 -1.03830 -3.12115 -3.11234 -1.01312 1.06657 -0.94061 1.15862 -3.04488 1.07429 -3.10968 -1.02999 -0.74789 2.41113 1.30645 -1.81772 -2.92739 0.23162 -0.00227 3.13919 3.14005 -0.00168 -3.13789 0.00389 0.00291 -3.13851 -0.00142 3.14089 3.14032 -0.00056 0.00052 -3.14073 3.14136 0.00012 0.00149 -3.14127 -3.13934 0.00108 0.00040 -3.14115 -3.14154 0.00010 -1.04517 1.03227 3.13538 2.09678 -2.10897 -0.00586 3.14002 -0.00198 -0.00176 3.13943 3.14097 -0.00025 0.00052 -3.14070 -0.00056 -3.14151 3.14099 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000009 0.004114 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.256339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 22 22 23 23 23 24 25 25 25 13 46 14 47 12 21 25 8 9 10 12 15 38 16 24 11 26 27 13 28 29 14 30 31 12 32 33 34 35 36 37 16 19 17 18 20 22 23 21 39 21 40 24 41 42 43 44 45 48 49 50 1.4742 0.9895 1.4738 0.9895 1.2725 1.4003 1.4685 1.4808 1.4839 1.4823 1.3885 1.4089 1.0335 1.3849 1.3454 1.5466 1.1038 1.1173 1.5349 1.1143 1.1049 1.5348 1.1141 1.1047 1.5312 1.1075 1.1063 1.1097 1.1106 1.1112 1.1095 1.4454 1.4016 1.4436 1.4486 1.4244 1.4012 1.5129 1.4297 1.0909 1.4039 1.0929 1.4296 1.0951 1.1065 1.1065 1.1025 1.0958 1.0998 1.1062 1.1063 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 21 8 8 9 12 12 15 16 5 5 5 11 11 26 5 5 5 13 13 28 5 5 5 14 14 30 8 8 8 12 12 32 3 3 6 1 1 1 9 9 34 2 2 2 10 10 36 6 6 16 7 7 15 16 16 18 17 17 22 15 15 21 17 17 21 4 4 19 18 18 24 18 18 18 42 42 43 7 7 22 4 4 4 48 48 49 1 2 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 46 47 25 9 10 10 15 38 38 24 11 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 12 32 33 32 33 33 6 11 11 9 34 35 34 35 35 10 36 37 36 37 37 16 19 19 15 17 17 18 20 20 22 23 23 21 39 39 21 40 40 19 20 20 24 41 41 42 43 44 43 44 44 22 45 45 48 49 50 49 50 50 109.4624 109.5066 118.0364 113.5169 114.5088 113.9038 128.5741 120.267 111.1556 117.5018 112.2019 108.9343 112.0813 107.1727 109.5701 106.604 111.3516 112.4539 109.2408 108.8101 108.0439 106.7454 111.0988 112.563 109.4829 108.7602 108.0621 106.6839 111.4287 107.2853 111.3556 108.1831 111.1873 107.1746 123.299 121.8006 114.8924 106.105 111.4912 110.9461 109.3372 110.4083 108.5379 106.2698 110.9458 111.595 110.1953 109.3103 108.5067 114.4914 124.915 120.5935 116.7549 123.7702 119.475 117.1918 119.2209 123.5873 117.84 120.7806 121.3794 118.9099 118.4188 122.6713 119.8607 121.5574 118.5819 122.5496 115.5107 121.9397 120.7305 120.2451 119.0244 111.2457 111.2309 111.144 106.8777 108.0672 108.0962 122.9658 116.6845 120.3497 104.86 111.306 111.3303 109.8592 109.8495 109.5447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 46 47 47 47 25 25 21 21 21 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 38 38 12 12 38 38 24 24 16 16 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 8 8 32 32 33 33 6 6 19 19 6 6 16 16 7 7 15 15 16 16 20 20 16 16 18 18 17 17 23 23 17 17 17 22 22 22 15 15 39 39 17 17 40 40 18 18 41 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 13 13 13 14 14 14 21 21 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 24 24 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 9 34 35 10 36 37 19 20 48 49 50 11 26 27 11 26 27 13 28 29 13 28 29 14 30 31 14 30 31 3 11 3 11 16 19 16 19 15 17 22 45 12 32 33 12 32 33 12 32 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 3 6 3 6 3 6 7 17 7 17 21 39 21 39 18 20 18 20 22 23 22 23 21 40 21 40 24 41 24 41 42 43 44 42 43 44 4 20 4 20 4 19 4 19 7 45 7 177.5784 -63.4689 57.6343 179.404 59.6167 -61.5176 0.1807 -179.7953 179.8458 61.1128 -61.4202 -149.5885 -31.0892 86.6326 77.2497 -164.251 -46.5292 83.7962 -38.6257 -156.949 -142.7534 94.8246 -23.4986 -142.6361 95.1142 -23.3603 84.3838 -37.8659 -156.3403 -1.5227 177.4614 179.2029 -1.813 -179.317 0.6435 0.011 179.9716 -179.9347 0.0748 -0.0139 179.9473 168.0882 49.8449 -67.138 48.5538 -69.6895 173.3276 -66.7416 175.0152 58.0323 -179.1583 60.4809 -58.8643 -54.6599 -175.0207 65.634 60.8763 -59.4845 -178.8297 -178.3151 -58.0405 61.1199 -53.8851 66.3895 -174.4501 61.5624 -178.1631 -59.0026 -42.8545 138.1446 74.8482 -104.1527 -167.7225 13.2765 -0.1223 179.8686 179.9153 -0.0938 -179.7948 0.2206 0.1634 -179.8211 -0.0838 179.9587 179.926 -0.0315 0.0311 -179.9468 179.9865 0.0087 0.0832 -179.9843 -179.8714 0.0611 0.0242 -179.9738 -179.9982 0.0039 -59.8773 59.15 179.6498 120.1457 -120.827 -0.3272 179.9134 -0.1122 -0.1027 179.8717 179.9636 -0.0125 0.0292 -179.9469 -0.0353 -179.9951 179.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2102999999998 AuxInfo=1/0/N:23,25,22,11,24,8,9,10,13,14,20,19,18,21,17,15,12,16,7,6,5,1,2,3,4/E:(7,8)(9,10)(22,23)/CRV:3.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1/rA:50OOO1ONNN2CCCCC3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s3s6s11;s1s9;s2s10;s6;s7s15;s16;s17;s15;s17;s4s19s20;s18;s18;s7s22;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s6;s19;s20;s22;s23;s23;s23;s24;s1;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.315676 0.000000 6.461104 7.173076 0.000000 10.934115 11.637169 4.813213 0.000000 3.658717 3.658273 4.226316 9.013159 0.000000 7.678286 7.021034 2.308333 4.922710 4.902090 0.000000 10.064973 8.508736 5.009795 5.561339 7.217987 2.765907 0.000000 4.436425 4.726398 2.771881 7.575404 1.496462 3.783728 6.353963 0.000000 2.341030 4.431718 5.030085 9.806329 1.495130 6.110737 8.544351 2.476180 0.000000 4.718181 2.340900 5.110260 9.795040 1.494649 5.498050 7.573640 2.480233 2.475510 0.000000 5.547403 4.974328 2.416400 6.866609 2.459255 2.446514 4.856828 1.540040 3.743923 3.162493 0.000000 6.477890 6.407021 1.216217 5.353937 3.796501 1.414718 4.171401 2.507393 4.880703 4.556558 1.513271 0.000000 1.443845 5.481764 5.278141 9.841108 2.448750 6.297689 8.640231 3.193962 1.537585 3.714489 4.155803 5.149719 0.000000 5.004224 1.443908 6.299001 10.913975 2.447303 6.314425 8.036327 3.718033 3.192892 1.537578 4.073962 5.574340 4.088484 0.000000 8.836562 8.401239 2.908373 3.699623 6.250455 1.421067 2.442743 5.029654 7.382935 6.871893 3.817005 2.528254 7.500504 7.730835 0.000000 10.011912 9.083546 4.345059 4.168667 7.329154 2.457661 1.392708 6.239915 8.552674 7.832371 4.875194 3.805487 8.634368 8.518661 1.454966 0.000000 11.218286 10.480545 5.320980 3.621219 8.661103 3.760179 2.468603 7.497200 9.833211 9.194783 6.206066 5.006550 9.875594 9.928090 2.484690 1.423045 0.000000 12.390608 11.271589 6.688872 4.824614 9.759150 4.911103 2.839171 8.693520 10.994644 10.205615 7.312831 6.251104 11.017844 10.803611 3.793250 2.454143 1.450215 0.000000 9.059309 9.263442 2.791351 2.465108 6.776132 2.460885 3.704879 5.403394 7.732235 7.510098 4.493016 3.003492 7.829990 8.537583 1.382203 2.455147 2.840871 4.289872 0.000000 11.379451 11.183519 5.239261 2.309156 9.038509 4.261659 3.746723 7.740578 10.085108 9.674551 6.636797 5.252331 10.115303 10.566218 2.841718 2.456033 1.414885 2.515705 2.461996 0.000000 10.380364 10.623985 4.152758 1.374030 8.193764 3.742361 4.190504 6.814522 9.128730 8.914681 5.900583 4.419521 9.180726 9.933165 2.415892 2.798483 2.416457 3.766216 1.418277 1.388330 0.000000 12.400976 10.787986 7.098485 6.031631 9.642861 5.030995 2.426636 8.739966 10.954912 9.977332 7.264542 6.440860 10.989643 10.399649 4.225544 2.770661 2.433900 1.373895 5.065841 3.745506 4.849178 0.000000 13.693270 12.737055 7.847719 5.078351 11.154226 6.266025 4.330480 10.029493 12.351593 11.629237 8.699442 7.547976 12.348110 12.271559 5.030683 3.826753 2.546418 1.491321 5.231973 2.962430 4.350333 2.495237 0.000000 11.263976 9.413877 6.326544 6.306400 8.416303 4.091310 1.325521 7.629127 9.766128 8.695102 6.113551 5.494885 9.834342 9.033774 3.651732 2.334662 2.787073 2.427349 4.788515 4.200377 4.984380 1.433434 3.808517 0.000000 10.229884 11.449088 4.386574 1.450105 8.586947 5.175748 6.441086 7.117637 9.204103 9.438868 6.694766 5.215816 9.259008 10.667846 4.235191 5.083383 4.837490 6.145743 2.854021 3.651323 2.423970 7.271321 6.509133 7.359969 0.000000 4.005673 5.698479 2.538642 7.270555 2.150216 4.030015 6.709648 1.115037 2.541894 3.414060 2.176316 2.662038 2.859203 4.572132 5.117937 6.425634 7.589903 8.859875 5.273068 7.679157 6.644917 9.031245 10.129966 8.011586 6.677259 0.000000 5.087008 4.872991 2.855065 7.510099 2.192968 4.088509 6.678851 1.111391 3.005344 2.654873 2.186999 2.813317 4.014195 4.120462 5.220141 6.470332 7.663645 8.894264 5.463014 7.816606 6.835083 9.010956 10.186194 7.957975 6.974258 1.775885 0.000000 2.603124 5.132815 4.914548 9.605753 2.197446 6.358826 8.951289 2.632792 1.110953 3.045772 4.115974 5.017346 2.183745 4.052337 7.532030 8.804253 10.014176 11.255370 7.697760 10.122639 9.061301 11.336186 12.557296 10.220396 8.864016 2.480674 2.831685 0.000000 2.498868 4.009266 6.073421 10.872265 2.159259 7.027270 9.352616 3.406924 1.113622 2.538519 4.600917 5.851717 2.165577 2.884584 8.345393 9.461808 10.777735 11.894512 8.760864 11.090866 10.167008 11.775989 13.280708 10.533789 10.280165 3.629136 3.807869 1.770816 0.000000 4.831871 2.597783 5.653131 10.334953 2.196832 6.317733 8.490509 3.050264 2.631598 1.111053 4.016190 5.279102 4.094090 2.183310 7.638740 8.667317 9.991823 11.048718 8.155695 10.383321 9.547449 10.879258 12.443694 9.630401 9.865862 3.867975 2.898628 2.892817 2.448564 0.000000 5.696368 2.503964 4.775557 9.246948 2.159428 4.901175 6.840270 2.545812 3.405817 1.113136 2.825661 4.115314 4.582919 2.166021 6.241150 7.126915 8.477836 9.447363 6.944168 9.003345 8.315358 9.201996 10.865313 7.934632 8.991987 3.635891 2.503388 3.841799 3.622490 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9.773660 12.463996 13.396984 12.102598 10.635047 9.548179 8.786937 13.287213 12.268093 13.444974 12.103110 6.591766 6.369146 2.480982 3.537972 1.777551 0.000000 14.883275 12.905706 8.894998 6.298337 11.787940 7.035926 4.889196 10.619803 13.083884 11.861022 9.403919 8.379647 13.565907 12.635874 5.945063 4.638158 3.492527 2.169676 6.305717 4.098274 5.498654 2.645502 1.102469 4.072489 7.739896 10.965695 10.416642 13.147615 13.879298 12.472765 10.879069 9.870395 9.048090 13.723443 12.902224 13.623867 12.139393 6.853839 7.389187 3.790391 2.402832 1.787895 1.788167 0.000000 11.761531 8.458794 6.921133 7.450829 8.216148 4.578780 2.082067 7.432147 9.665159 7.907814 6.175130 5.857157 10.356552 8.416803 4.491663 3.317962 3.904418 3.450921 5.753153 5.325001 6.078525 2.197169 4.736892 1.095792 8.441661 8.145927 7.304737 9.953915 10.230382 8.560616 6.857031 6.621376 5.406182 10.336024 9.991536 9.480755 7.918860 3.761382 6.636836 6.020618 2.514623 5.408828 5.412718 4.760733 0.000000 0.989456 7.242714 6.561555 11.205563 4.495336 8.296061 10.792725 5.121447 3.281107 5.652478 6.155575 6.932030 2.030880 5.920665 9.386645 10.670166 11.878147 13.131863 9.456179 11.915895 10.794500 13.194084 14.450245 12.073099 10.294948 4.521573 5.817953 3.499470 3.543590 5.845804 6.570381 5.798223 6.963373 2.441719 2.398837 5.231571 6.130776 8.718815 8.593618 12.901360 14.195964 14.571853 14.632605 15.298265 12.310609 0.000000 6.920725 0.989460 8.271445 12.744784 4.491703 7.834078 8.755734 5.656112 5.133204 3.283314 5.874037 7.367259 6.037245 2.031023 9.206139 9.625238 11.054462 11.626201 10.272138 11.957431 11.598797 10.871269 13.134876 9.442880 12.697182 6.556991 5.929048 5.927473 4.555482 3.504237 3.543758 5.814189 5.315760 5.595193 6.760812 2.411271 2.431434 7.288605 10.150880 13.033153 11.460962 13.629521 13.584096 13.505842 8.963417 7.642741 0.000000 10.969017 12.984512 5.564990 2.048033 9.812445 6.317273 7.468665 8.405052 10.334789 10.821895 7.906973 6.416421 10.183123 11.967440 5.329868 6.107215 5.723367 6.950785 3.933833 4.419385 3.329784 8.157008 7.165696 8.348584 1.099763 7.843091 8.399458 10.027523 11.429407 11.336122 10.436649 8.233342 8.560438 10.729208 9.140324 12.456277 11.662968 7.245393 3.658822 4.471220 9.106279 6.842028 6.827298 8.261148 9.398134 11.031540 13.768971 0.000000 9.578693 11.401780 4.104292 2.135589 8.238420 4.982362 6.450352 6.798583 8.766686 9.200115 6.431496 4.966573 8.772936 10.425540 4.180879 5.176075 5.135173 6.493523 2.844577 4.088765 2.784458 7.525217 7.027430 7.473963 1.106191 6.275878 6.691400 8.402976 9.845412 9.646388 8.817446 6.901018 7.083001 9.388253 7.787061 10.926857 10.215592 5.943446 2.356172 4.511350 8.547102 6.951693 6.702773 8.116423 8.459140 9.755815 12.227154 1.805459 0.000000 9.604454 11.545053 4.101176 2.135950 8.372175 4.982619 6.454409 7.023934 8.951666 9.428094 6.409208 4.959878 8.714576 10.466400 4.183119 5.179989 5.139848 6.499374 2.846697 4.092593 2.787017 7.531279 7.033834 7.479151 1.106268 6.465914 7.192354 8.784101 10.046525 10.046484 9.080252 6.603528 7.118220 9.160729 7.662770 10.936397 10.084283 5.944276 2.357512 4.515267 8.553773 6.722102 6.943518 8.124667 8.464454 9.647124 12.278222 1.805415 1.807285 0.000000 0.3239660 0.0809474 0.0655542 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= 280 280 280 280 280 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 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= 20100 NPrTT= 102075 LenC2= 15329 LenP2D= 46273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.51D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 281 281 281 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1164.09251978404 -1164.24290442359 -0.150384639550 -1164.38314564925 -0.140241225657 -1163.48841501337 0.894730635881 -1164.45289890666 -0.964483893287 -1164.53496579599 -0.082066889335 -1164.53883083435 -0.003865038354 -1164.53952328384 -0.000692449492 -1164.53955265935 -0.000029375511 -1164.53957687502 -0.000024215667 -1164.53944516558 0.000131709438 -1164.53945281069 -0.000007645107 -1164.53945059254 0.000002218148 -1164.53945318744 -0.000002594901 -1164.53945327188 -0.000000084437 -1164.53945327318 -0.000000001301 -1164.53945327323 -0.000000000053 -1164.53945327331 -0.000000000082 -1164.53945327 18 1.159771310552e+03 -6.913077567124e+03 2.491678584134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. -4.51583162e-01 -4.22715713e-01 8.93889774e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018776602 0.010654856 -0.002913057 0.000909126 -0.008063356 -0.020148695 0.003184221 0.072549898 -0.012486400 -0.006443827 0.008373060 -0.001245228 0.003684209 0.013587721 -0.020235788 -0.001867744 0.000318085 -0.000218866 0.018232614 0.014572887 -0.003575353 0.001372646 -0.003101740 0.011509048 -0.006228620 -0.009935763 0.009029567 -0.004274932 -0.003939262 0.014230841 0.006805457 -0.002435712 0.001242783 -0.017104204 -0.074102466 0.012152799 0.007512672 -0.000107862 -0.005421124 -0.004286495 0.000570434 -0.008402992 0.009249090 -0.023084039 0.004116598 0.017233250 -0.007015914 0.000556039 -0.010217542 -0.002215385 0.000857317 -0.002097885 0.013534481 -0.002387656 -0.000189242 0.021939576 -0.004081579 -0.003969534 -0.010823081 0.002196119 -0.005004948 -0.005786732 0.001262608 0.013080581 -0.015024217 0.002227612 -0.011031503 0.003497147 -0.000212789 -0.010354709 -0.011189914 0.002516982 -0.010660160 0.004831603 -0.000435112 0.001132081 -0.006979796 -0.002223893 0.001738758 -0.000405530 -0.001636386 -0.002761120 0.001197399 -0.000284668 -0.006109645 -0.000663294 0.003223845 0.001996647 0.001552400 0.001316100 0.002648382 0.000188194 0.005896833 0.000415904 0.003759892 -0.002733425 -0.002094026 0.001617879 -0.000211006 -0.005691019 -0.005778662 -0.004013823 -0.008139600 -0.001390863 -0.002321319 0.001682264 0.006461485 0.005478942 -0.003609679 0.006654622 0.004821929 -0.004946174 0.003982047 -0.000557908 -0.001588990 -0.004856359 0.001033127 -0.003032296 0.002957367 -0.000406142 -0.004147927 -0.002846379 0.000693619 -0.000928445 0.003468635 0.001706704 -0.001087976 0.002624657 -0.002721554 0.000176741 -0.004126362 0.000766182 0.001014077 -0.000112065 -0.000030574 0.001432166 0.005802868 0.012423039 0.006892630 -0.011710502 0.002518581 0.005499751 0.005991334 -0.001365520 0.006384220 0.001680083 -0.005152109 0.006814153 0.003326645 0.003645752 0.074102466 0.011126442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1164.55884090624 -1164.55885146576 -0.000010559519 -1164.55899212802 -0.000140662261 -1164.55899578379 -0.000003655772 -1164.55899500108 0.000000782714 -1164.55899681237 -0.000001811290 -1164.55899699993 -0.000000187564 -1164.55899700167 -0.000000001739 -1164.55899700177 -0.000000000093 -1164.55899700186 -0.000000000098 -1164.55899700 10 1.158992154126e+03 -6.886561329718e+03 2.478762257247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795354 -18.756326 -18.754461 -18.738127 -14.036671 -14.007142 -13.988303 -10.006019 -9.972147 -9.959719 -9.949450 -9.944638 -9.940827 -9.938348 -9.936893 -9.936335 -9.928391 -9.919719 -9.916020 -9.915158 -9.913918 -9.907595 -9.905796 -9.904041 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1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13236 0.85951 0.94461 0.91806 1.14756 1.13397 1.15139 0.40363 0.34898 0.41608 1.13236 0.85951 0.94460 0.91789 1.27640 1.00009 1.15656 0.47068 0.25569 0.44230 1.13250 0.85921 0.97084 0.86220 1.32043 1.03290 1.02829 0.45474 0.21701 0.39365 1.13233 0.85936 0.94495 0.90280 1.16078 0.96322 1.30559 0.35580 0.16162 0.47849 1.15931 0.83102 0.81897 0.75465 0.89570 0.90279 1.22968 0.04422 0.05622 0.43855 1.15914 0.83107 0.82619 0.74494 0.96695 1.02333 1.13588 0.09417 0.19439 0.46252 1.15969 0.83039 0.87761 0.75847 1.14964 0.93766 0.85522 0.28081 -0.07526 0.30430 1.17434 0.81423 0.73254 0.63536 0.79740 0.92078 0.90932 0.01785 0.17665 0.19723 1.17434 0.81419 0.73618 0.62031 0.85149 0.88228 0.89941 0.12586 0.11453 0.14459 1.17433 0.81420 0.73610 0.62032 0.93965 0.80490 0.89040 0.17795 0.04359 0.14584 1.17426 0.81409 0.72514 0.66143 0.86933 0.89620 0.91702 0.10049 0.17393 0.20555 1.17456 0.81404 0.78815 0.28449 0.88499 0.86007 0.72496 0.08896 0.02543 0.16120 1.17446 0.81421 0.74909 0.60074 0.80032 0.85033 0.91852 0.11778 0.13419 0.16197 1.17446 0.81419 0.74933 0.60290 0.94073 0.74145 0.88616 0.20676 0.05839 0.15467 1.17435 0.81387 0.76211 0.32877 0.83027 0.95076 0.80038 -0.10866 -0.13709 0.19349 1.17427 0.81376 0.75135 0.44643 0.92145 0.86509 0.81919 0.16703 0.04863 0.23606 1.17432 0.81378 0.75102 0.46348 0.90930 0.92544 0.78199 -0.28243 -0.14672 0.21411 1.17444 0.81391 0.76025 0.38576 0.90604 0.92386 0.73265 -0.13245 -0.10392 0.20306 1.17425 0.81397 0.74095 0.60440 0.92426 0.93176 0.80157 0.11442 0.15716 0.26703 1.17425 0.81401 0.73851 0.60039 0.93475 0.90218 0.81740 0.19304 0.15016 0.26601 1.17447 0.81386 0.77381 0.34005 0.94592 0.78344 0.79660 -0.13134 -0.06825 0.20235 1.17437 0.81404 0.75112 0.54914 0.91839 0.93122 0.77265 0.09515 0.08489 0.25749 1.17418 0.81430 0.72204 0.73771 0.87058 0.93953 0.92763 0.15196 0.24758 0.22050 1.17440 0.81415 0.76752 0.49598 0.90109 0.92955 0.75665 0.16723 0.15661 0.22355 1.17435 0.81430 0.74913 0.69065 0.86014 0.80569 0.96858 0.14530 0.13459 0.19298 0.51338 0.23441 0.51262 0.28192 0.51200 0.26728 0.51550 0.26060 0.51216 0.26490 0.51624 0.26513 0.50440 0.24973 0.51450 0.26418 0.51455 0.28664 0.51647 0.28373 0.51652 0.29006 0.51452 0.28274 0.47335 0.17574 0.50271 0.16894 0.51215 0.22501 0.51460 0.25518 0.50631 0.25410 0.50636 0.25393 0.51086 0.25842 0.51722 0.24110 0.49027 0.16396 0.49024 0.16387 0.51303 0.24421 0.51148 0.25731 0.51150 0.25798 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 O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.456153 -0.456086 -0.271783 -0.264936 -0.131107 -0.438597 -0.078518 -0.375708 -0.363188 -0.347278 -0.537441 0.193142 -0.321610 -0.329055 0.391741 -0.243263 0.395698 0.336410 -0.529760 -0.590696 0.369096 -0.348456 -0.805992 -0.386739 -0.535713 0.252201 0.205464 0.220723 0.223898 0.222940 0.218631 0.245870 0.221313 0.198808 0.199800 0.193421 0.202738 0.350910 0.328359 0.262847 0.230214 0.239591 0.239717 0.230719 0.241675 0.345774 0.345887 0.242765 0.231205 0.230520 0.00000 -7.78302841e-01 -4.48491423e-01 9.04822594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9782 -1.1400 2.2998 3.2407 -135.3989 -134.8506 -149.9933 1.0868 18.3993 -1.2610 4.6821 5.2303 -9.9124 1.0868 18.3993 -1.2610 -191.0836 21.5800 5.1948 -30.1106 -101.4025 111.0107 10.1082 14.4692 43.3174 -9.0558 -15618.8230 -3303.7940 -326.9736 78.9857 775.4139 64.7399 -187.5356 -61.8973 -148.0963 -2907.9620 -2673.4507 -724.9175 -6.5260 250.7137 126.7330 0 -1164.558997 6.186E-9 1.798E-5 3.4809954,3.8886312,-7.3696266,0.8080463,13.6793959,-0.9375478 C01 [X(C18H25N3O4)] -0.7783028 -0.4484914 0.9048226 @ -0.000004149 -0.000011542 -0.000001457 -0.000013949 0.000000937 -0.000000324 -0.000001058 -0.000076897 -0.000014884 0.000003868 -0.000017272 -0.000001956 -0.000000138 0.000014749 -0.000058199 -0.000056584 -0.000033856 -0.000018355 -0.000005742 0.000001181 -0.000003266 0.000013128 -0.000036395 0.000024307 -0.000041122 -0.000043658 0.000000835 -0.000007157 0.000037344 0.000041998 0.000002052 0.000003128 -0.000030173 0.000027915 0.000113141 0.000035743 0.000037086 0.000019757 0.000008647 0.000003457 -0.000022170 -0.000003378 0.000031610 -0.000009426 0.000000220 0.000006254 -0.000007127 0.000009017 0.000003057 0.000002390 -0.000001213 -0.000011540 0.000005161 -0.000000878 0.000021187 -0.000011700 -0.000002871 -0.000003340 -0.000001860 0.000000041 -0.000021677 0.000033292 0.000000075 -0.000005677 -0.000005204 0.000007026 0.000006535 0.000003723 0.000002171 0.000021635 0.000005035 -0.000000855 0.000006320 0.000002400 -0.000005959 0.000008242 0.000002186 -0.000004100 -0.000002397 0.000000865 -0.000000197 0.000002767 -0.000000321 0.000001138 -0.000004927 0.000004739 -0.000005010 0.000008357 -0.000003684 -0.000005127 0.000004810 0.000002475 0.000004742 -0.000003914 0.000001068 0.000004373 0.000006746 -0.000001599 0.000005761 -0.000003979 -0.000007267 -0.000005542 -0.000012291 -0.000001452 -0.000003110 0.000004098 0.000005995 0.000007731 -0.000001164 0.000010188 -0.000000329 0.000002636 0.000013025 0.000007460 -0.000013074 0.000013152 -0.000000333 -0.000004021 -0.000001994 -0.000000032 -0.000001237 -0.000004035 0.000003254 -0.000002843 0.000002530 0.000003566 -0.000003480 0.000002758 -0.000000168 -0.000003618 -0.000004030 0.000001839 -0.000005120 -0.000002702 0.000005328 -0.000003934 0.000005819 -0.000000756 0.000008513 -0.000002792 0.000002945 0.000000249 0.000001327 -0.000004761 0.000003598 0.000001404 -0.000007477 0.000004012 -0.000002787 0.000002496 322.2102999999998 AuxInfo=1/0/N:23,25,22,11,24,8,9,10,13,14,20,19,18,21,17,15,12,16,7,6,5,1,2,3,4/E:(7,8)(9,10)(22,23)/CRV:3.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1/rA:50OOO1ONNN2CCCCC3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s3s6s11;s1s9;s2s10;s6;s7s15;s16;s17;s15;s17;s4s19s20;s18;s18;s7s22;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s6;s19;s20;s22;s23;s23;s23;s24;s1;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000233367 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H25N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2102999999998 0 1 AuxInfo=1/0/N:23,25,22,11,24,8,9,10,13,14,20,19,18,21,17,15,12,16,7,6,5,1,2,3,4/E:(7,8)(9,10)(22,23)/CRV:3.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1/rA:50OOO1ONNN2CCCCC3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s3s6s11;s1s9;s2s10;s6;s7s15;s16;s17;s15;s17;s4s19s20;s18;s18;s7s22;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s6;s19;s20;s22;s23;s23;s23;s24;s1;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5393.inp" -scrdir="/scratch/" chk=000233367-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 000233367 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000041 0.101427 0.024508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.063137e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2084.2479448003 300 700 300 93 93 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 0 322.2102999999998 AuxInfo=1/0/N:23,25,22,11,24,8,9,10,13,14,20,19,18,21,17,15,12,16,7,6,5,1,2,3,4/E:(7,8)(9,10)(22,23)/CRV:3.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1/rA:50OOO1ONNN2CCCCC3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s3s6s11;s1s9;s2s10;s6;s7s15;s16;s17;s15;s17;s4s19s20;s18;s18;s7s22;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s6;s19;s20;s22;s23;s23;s23;s24;s1;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457289 0.000000 6.245381 7.506840 0.000000 11.019327 11.977100 4.979914 0.000000 3.741868 3.739302 4.298001 9.191532 0.000000 7.852990 7.103172 2.342523 4.968913 4.914534 0.000000 10.300617 8.124775 4.959339 5.610944 6.991764 2.653359 0.000000 4.461728 4.832016 2.935109 7.759475 1.480831 3.680563 5.966893 0.000000 2.405162 4.465067 5.044413 9.979531 1.483863 6.124903 8.361266 2.479573 0.000000 4.821189 2.407293 5.331961 9.998926 1.482322 5.387180 7.016118 2.492250 2.486295 0.000000 5.633925 5.142171 2.453064 6.994253 2.513113 2.462192 4.683819 1.546615 3.784673 3.193810 0.000000 6.508783 6.614178 1.272530 5.465527 3.852413 1.388514 4.018042 2.543034 4.919550 4.620954 1.531208 0.000000 1.474249 5.528449 5.115465 10.021617 2.493257 6.533025 8.927015 3.225470 1.534917 3.735215 4.246379 5.221714 0.000000 5.186106 1.473818 6.415120 11.099646 2.488106 6.339748 7.757960 3.735011 3.234073 1.534762 4.119593 5.643123 4.141171 0.000000 9.000107 8.475248 2.966021 3.738813 6.262630 1.408919 2.410326 4.951344 7.398917 6.767146 3.830968 2.520443 7.735605 7.746355 0.000000 10.245756 8.939197 4.378997 4.227017 7.242943 2.400578 1.384947 6.030523 8.494174 7.517712 4.814193 3.744796 8.931890 8.399411 1.445423 0.000000 11.493297 10.369210 5.412342 3.690948 8.624370 3.735333 2.494957 7.357872 9.827940 8.936980 6.189819 4.997584 10.216734 9.841861 2.495335 1.443615 0.000000 12.713858 10.989405 6.760194 4.903529 9.652586 4.867172 2.878680 8.467531 10.933050 9.798792 7.250327 6.210641 11.397976 10.615759 3.797435 2.468518 1.448568 0.000000 9.159961 9.515452 2.915759 2.481756 6.891316 2.492029 3.702715 5.490177 7.836258 7.607174 4.583983 3.077621 8.013865 8.665809 1.401633 2.473058 2.869536 4.316519 0.000000 11.602998 11.235313 5.365902 2.371783 9.081942 4.255108 3.767511 7.719768 10.149486 9.583759 6.673037 5.287540 10.414543 10.577341 2.850209 2.473954 1.424362 2.531798 2.477636 0.000000 10.528910 10.847050 4.302666 1.400323 8.314412 3.768034 4.211452 6.905621 9.252001 8.992482 5.992171 4.499572 9.414061 10.049144 2.438443 2.828434 2.447682 3.798833 1.429667 1.403939 0.000000 12.719370 10.291203 7.108918 6.116020 9.420635 4.943882 2.438649 8.377379 10.787825 9.372903 7.116262 6.332349 11.353646 10.069410 4.208146 2.762986 2.440792 1.401192 5.082623 3.773680 4.885608 0.000000 14.062442 12.496969 7.977133 5.196266 11.100748 6.259561 4.391446 9.872336 12.346609 11.283896 8.684728 7.559409 12.774264 12.123454 5.069303 3.871027 2.574910 1.512877 5.294125 3.012880 4.416457 2.541602 0.000000 11.563732 8.872328 6.301054 6.380206 8.155328 3.998357 1.345404 7.209994 9.560682 8.029210 5.934273 5.357502 10.176560 8.673117 3.637262 2.334321 2.808683 2.460542 4.805387 4.229885 5.020865 1.429591 3.856939 0.000000 10.181009 11.916301 4.539926 1.468531 8.809734 5.218758 6.466525 7.393745 9.407017 9.783454 6.838925 5.336814 9.314050 10.917789 4.262397 5.128497 4.906427 6.224795 2.861236 3.719480 2.459808 7.345365 6.637623 7.415639 0.000000 3.978391 5.771600 2.540834 7.448903 2.114710 3.987947 6.502848 1.103800 2.533471 3.411981 2.149064 2.658601 2.858868 4.565145 5.101908 6.346043 7.579144 8.802332 5.363963 7.743147 6.765904 8.874024 10.140031 7.805014 6.890425 0.000000 5.070436 5.010717 3.247860 7.705552 2.164535 3.769166 5.879981 1.117314 2.995417 2.701618 2.190449 2.847228 4.020475 4.166822 4.940854 5.945884 7.231547 8.304152 5.487826 7.605855 6.843517 8.212339 9.685808 7.078839 7.398456 1.780899 0.000000 2.587476 5.171852 5.008461 9.782393 2.169494 6.262584 8.560117 2.640297 1.114341 3.071247 4.143865 5.043850 2.168115 4.100447 7.442070 8.586382 9.859701 11.007014 7.760798 10.089389 9.138568 10.945614 12.376243 9.780515 9.143593 2.501154 2.811212 0.000000 2.624454 3.977547 6.101244 11.033971 2.122091 7.004612 9.087936 3.389215 1.104913 2.515458 4.618616 5.874572 2.151147 2.900742 8.322369 9.339805 10.706689 11.748029 8.844533 11.107244 10.263308 11.506268 13.189210 10.226071 10.494496 3.608304 3.786037 1.781033 0.000000 4.922009 2.583157 5.974340 10.573055 2.169319 6.119850 7.710534 3.080965 2.645878 1.114137 4.053012 5.355484 4.106813 2.167177 7.449124 8.196063 9.584680 10.437213 8.240937 10.207273 9.604265 10.015182 11.902276 8.693523 10.322543 3.903068 2.959547 2.931806 2.424825 0.000000 5.767624 2.633330 5.062653 9.439136 2.123663 4.684773 6.055698 2.529861 3.394924 1.104698 2.816930 4.160461 4.587748 2.151092 6.043017 6.653866 8.073875 8.854881 7.008054 8.816660 8.346077 8.366104 10.345710 7.011902 9.371465 3.608565 2.542278 3.844404 3.585793 1.779988 0.000000 5.402587 5.222047 2.858486 7.397453 2.656780 3.065806 5.194934 2.153212 3.830470 3.480121 1.107452 2.151599 3.949030 4.046841 4.362423 5.333703 6.683175 7.733794 5.051893 7.142652 6.441109 7.592041 9.155829 6.411924 7.188003 2.510597 3.083298 4.412061 4.629799 4.475389 3.308308 0.000000 6.368959 4.585652 3.344003 7.432189 2.852898 2.539516 4.188352 2.205020 4.292621 2.990837 1.106312 2.189292 4.974227 3.817731 3.938282 4.623406 6.058178 6.946089 4.956756 6.760330 6.292412 6.612761 8.431873 5.324156 7.469603 3.083771 2.533993 4.705093 4.943964 3.865889 2.284508 1.781554 0.000000 2.145556 5.239745 5.567344 10.469453 2.747127 6.760165 9.023654 3.691697 2.171471 3.809811 4.413197 5.525175 1.109659 3.810346 8.009382 9.129956 10.447475 11.570630 8.389690 10.728783 9.794838 11.445775 12.972886 10.227194 9.834499 3.515100 4.615109 3.086207 2.474094 4.354117 4.667900 3.881146 5.037423 0.000000 2.139528 6.196690 4.245676 9.054898 2.751281 5.901518 8.413268 2.960124 2.185952 4.187466 3.829123 4.540434 1.110633 4.777909 7.002905 8.273845 9.493161 10.735564 7.148935 9.584950 8.521571 10.803856 12.063008 9.705926 8.293675 2.287011 3.822662 2.548619 3.082468 4.669417 4.846203 3.515708 4.733793 1.802361 0.000000 4.524435 2.139609 6.897854 11.738404 2.735979 7.131601 8.735469 4.173893 2.960384 2.183547 4.774451 6.283742 3.687416 1.111235 8.538078 9.294868 10.731657 11.571969 9.354345 11.386576 10.764066 11.082721 13.072890 9.699434 11.437313 4.808847 4.687101 3.902023 2.351766 2.550027 3.080895 4.581725 4.675474 3.267791 4.518580 0.000000 5.521991 2.146350 6.152475 10.733294 2.746028 5.938684 7.278426 3.808741 3.706364 2.170878 3.801099 5.315453 4.312062 1.109511 7.333873 7.943357 9.381665 10.131761 8.290490 10.144008 9.655439 9.572321 11.637890 8.177938 10.604046 4.614466 4.429968 4.667491 3.594228 3.084752 2.470432 3.502918 3.472873 3.795285 4.792125 1.802377 0.000000 8.218136 6.595373 3.260183 5.758295 4.961176 1.033534 2.083765 3.918188 6.307356 5.162794 2.601972 2.107797 6.844351 5.995205 2.025909 2.406936 3.848948 4.730136 3.338202 4.672884 4.461370 4.514963 6.208721 3.364328 6.153537 4.466320 3.973083 6.541150 7.073534 5.921384 4.321513 3.192677 2.229104 6.970180 6.348829 6.891306 5.555348 0.000000 8.345154 9.380298 2.198355 2.784339 6.427849 2.734252 4.556746 5.012867 7.216214 7.314634 4.308738 2.788117 7.281597 8.412500 2.147111 3.451510 3.960289 5.406749 1.090919 3.474990 2.217636 6.135708 6.366544 5.751278 2.565382 4.692002 5.078940 7.087529 8.269110 7.923778 6.856827 4.729409 4.904942 7.726162 6.355416 8.995513 8.085025 3.731436 0.000000 12.611830 12.312757 6.367508 2.548096 10.161982 5.347894 4.685576 8.787376 11.207025 10.669204 7.760967 6.360188 11.449274 11.668713 3.942261 3.478080 2.202860 2.811213 3.452649 1.092892 2.152573 4.194013 2.698373 4.934089 4.013964 8.776700 8.652352 11.118165 12.174973 11.277100 9.896148 8.217215 7.851389 11.776112 10.594249 12.479315 11.231404 5.748652 4.361775 0.000000 13.705166 10.925316 8.188757 7.058353 10.328868 5.990254 3.406639 9.344269 11.722910 10.183074 8.082017 7.376931 12.326700 10.811514 5.301341 3.856763 3.445639 2.169889 6.164570 4.689241 5.888532 1.095109 2.762258 2.182236 8.341404 9.890198 9.160456 11.902053 12.396645 10.807905 9.146881 8.542159 7.504060 12.384948 11.813650 11.852423 10.307938 5.487860 7.224126 4.942061 0.000000 14.254611 13.014968 8.106870 4.954828 11.450712 6.549037 4.906783 10.212415 12.667954 11.743007 8.976536 7.789078 12.969179 12.545865 5.298522 4.240271 2.893802 2.174053 5.348794 2.999595 4.344000 3.274405 1.106549 4.501947 6.399594 10.396513 10.123504 12.727784 13.549539 12.422289 10.852616 9.344328 8.817638 13.137863 12.200280 13.456247 11.996497 6.593705 6.380021 2.492136 3.531699 0.000000 14.227976 12.889426 8.099320 4.942466 11.349155 6.544775 4.906375 10.054824 12.532780 11.560207 8.987127 7.786837 12.999280 12.509784 5.292248 4.236420 2.888683 2.173814 5.339140 2.989975 4.333167 3.278048 1.106478 4.504481 6.385713 10.273005 9.773661 12.463996 13.396985 12.102598 10.635046 9.548179 8.786937 13.287214 12.268093 13.444974 12.103110 6.591766 6.369147 2.480982 3.537972 1.777551 0.000000 14.883276 12.905706 8.894997 6.298337 11.787940 7.035926 4.889196 10.619803 13.083884 11.861022 9.403919 8.379647 13.565906 12.635874 5.945063 4.638158 3.492527 2.169676 6.305717 4.098274 5.498654 2.645502 1.102469 4.072489 7.739896 10.965695 10.416642 13.147615 13.879298 12.472765 10.879068 9.870395 9.048089 13.723443 12.902224 13.623868 12.139392 6.853839 7.389186 3.790390 2.402832 1.787896 1.788167 0.000000 11.761532 8.458795 6.921132 7.450828 8.216147 4.578780 2.082068 7.432147 9.665159 7.907813 6.175130 5.857157 10.356552 8.416803 4.491663 3.317961 3.904419 3.450921 5.753153 5.325002 6.078525 2.197169 4.736893 1.095792 8.441661 8.145927 7.304737 9.953915 10.230382 8.560616 6.857031 6.621376 5.406182 10.336025 9.991536 9.480756 7.918860 3.761382 6.636836 6.020618 2.514623 5.408828 5.412718 4.760732 0.000000 0.989455 7.242714 6.561556 11.205563 4.495336 8.296061 10.792725 5.121447 3.281107 5.652478 6.155575 6.932029 2.030880 5.920664 9.386644 10.670166 11.878146 13.131862 9.456180 11.915894 10.794500 13.194084 14.450245 12.073098 10.294947 4.521572 5.817952 3.499470 3.543590 5.845803 6.570381 5.798223 6.963373 2.441719 2.398837 5.231571 6.130776 8.718815 8.593618 12.901361 14.195965 14.571853 14.632605 15.298265 12.310609 0.000000 6.920725 0.989460 8.271445 12.744784 4.491704 7.834078 8.755735 5.656113 5.133205 3.283315 5.874038 7.367259 6.037245 2.031024 9.206139 9.625238 11.054462 11.626201 10.272139 11.957431 11.598797 10.871269 13.134878 9.442881 12.697182 6.556992 5.929048 5.927473 4.555482 3.504237 3.543759 5.814189 5.315761 5.595193 6.760812 2.411271 2.431434 7.288606 10.150881 13.033154 11.460962 13.629521 13.584097 13.505842 8.963418 7.642741 0.000000 10.969017 12.984512 5.564990 2.048033 9.812445 6.317273 7.468665 8.405051 10.334789 10.821894 7.906973 6.416421 10.183123 11.967439 5.329868 6.107215 5.723367 6.950785 3.933833 4.419385 3.329784 8.157008 7.165696 8.348584 1.099763 7.843091 8.399458 10.027524 11.429407 11.336122 10.436649 8.233343 8.560438 10.729208 9.140324 12.456277 11.662967 7.245393 3.658821 4.471221 9.106280 6.842029 6.827298 8.261149 9.398134 11.031540 13.768971 0.000000 9.578693 11.401780 4.104291 2.135589 8.238419 4.982362 6.450352 6.798582 8.766686 9.200114 6.431496 4.966573 8.772936 10.425540 4.180879 5.176076 5.135173 6.493523 2.844577 4.088765 2.784458 7.525217 7.027430 7.473962 1.106191 6.275878 6.691399 8.402976 9.845412 9.646387 8.817445 6.901018 7.083001 9.388253 7.787062 10.926857 10.215592 5.943445 2.356171 4.511350 8.547103 6.951694 6.702773 8.116423 8.459140 9.755815 12.227154 1.805460 0.000000 9.604454 11.545053 4.101176 2.135950 8.372174 4.982619 6.454408 7.023934 8.951666 9.428094 6.409207 4.959878 8.714575 10.466399 4.183119 5.179989 5.139848 6.499374 2.846696 4.092593 2.787017 7.531278 7.033833 7.479150 1.106268 6.465914 7.192354 8.784101 10.046525 10.046484 9.080252 6.603528 7.118220 9.160730 7.662770 10.936397 10.084283 5.944276 2.357511 4.515267 8.553773 6.722102 6.943518 8.124666 8.464454 9.647124 12.278222 1.805415 1.807285 0.000000 C18H25N3O4 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 0 322.2102999999998 AuxInfo=1/0/N:23,25,22,11,24,8,9,10,13,14,20,19,18,21,17,15,12,16,7,6,5,1,2,3,4/E:(7,8)(9,10)(22,23)/CRV:3.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,24.1/rA:50OOO1ONNN2CCCCC3CCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s8;s3s6s11;s1s9;s2s10;s6;s7s15;s16;s17;s15;s17;s4s19s20;s18;s18;s7s22;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s6;s19;s20;s22;s23;s23;s23;s24;s1;s2;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3239661 0.0809474 0.0655542 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= 20100 NPrTT= 102075 LenC2= 15329 LenP2D= 46273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.51D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 281 281 281 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1164.12534193195 -1164.26389186999 -0.138549938040 -1164.36778962251 -0.103897752515 -1161.59339406030 2.774395562211 -1164.09146826763 -2.498074207329 -1164.50065223292 -0.409183965294 -1164.54449400741 -0.043841774495 -1164.55629157150 -0.011797564086 -1164.55866751109 -0.002375939588 -1164.55881853215 -0.000151021066 -1164.55882266433 -0.000004132173 -1164.55896896624 -0.000146301913 -1164.55897390326 -0.000004937014 -1164.55897204273 0.000001860523 -1164.55897455280 -0.000002510062 -1164.55897460852 -0.000000055724 -1164.55897461147 -0.000000002953 -1164.55897461176 -0.000000000286 -1164.55897461180 -0.000000000038 -1164.55897461180 0.000000000001 -1164.55897461 20 1.158992253639e+03 -6.886561411339e+03 2.478762238287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 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= 939523292 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= 620000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 6.98D+02 1.74D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.56D+02 2.82D+00. 150 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 9.23D-01 9.54D-02. 150 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 4.64D-04 1.69D-03. 93 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 6.95D-08 2.02D-05. 9 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 7.26D-12 3.43D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.38D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 704 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.480 -19.580 300.494 6.553 4.402 133.982 528.198 -30.233 602.926 14.668 14.078 219.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6317.400S 2017-12-19T19:06:07.000+01:00 -18.79536 -18.75632 -18.75446 -18.73813 -14.03667 -14.00714 -13.98834 -10.00602 -9.97214 -9.95971 -9.94945 -9.94464 -9.94082 -9.93835 -9.93690 -9.93633 -9.92839 -9.91973 -9.91602 -9.91516 -9.91392 -9.90759 -9.90580 -9.90404 -9.90279 -0.97092 -0.95032 -0.92108 -0.91911 -0.88281 -0.85230 -0.83534 -0.77643 -0.74932 -0.70888 -0.69246 -0.68206 -0.68111 -0.65388 -0.64290 -0.63308 -0.59971 -0.57613 -0.56709 -0.55281 -0.54403 -0.52224 -0.50847 -0.48854 -0.47831 -0.46433 -0.45987 -0.45281 -0.44257 -0.43719 -0.43035 -0.42483 -0.41369 -0.41221 -0.40765 -0.40272 -0.39448 -0.38990 -0.38574 -0.37643 -0.37264 -0.36874 -0.36559 -0.36448 -0.35461 -0.35129 -0.34481 -0.34220 -0.33722 -0.32733 -0.31912 -0.31865 -0.31017 -0.30320 -0.29891 -0.28634 -0.28433 -0.27582 -0.27143 -0.26612 -0.24235 -0.22248 -0.21547 -0.21484 -0.21350 -0.20585 -0.18362 -0.16148 -0.08699 -0.04666 -0.04119 0.00651 0.03092 0.04138 0.04342 0.04377 0.07108 0.08231 0.08413 0.09337 0.09863 0.10091 0.10492 0.11036 0.11530 0.12480 0.12755 0.13272 0.13449 0.13602 0.13984 0.14131 0.14733 0.15025 0.15338 0.16023 0.16099 0.16252 0.17085 0.17239 0.17600 0.17820 0.18354 0.18556 0.18754 0.19341 0.20178 0.20375 0.20629 0.21360 0.22130 0.22607 0.23056 0.23338 0.23800 0.23831 0.23946 0.25069 0.25427 0.26604 0.26810 0.27494 0.27875 0.28419 0.28699 0.29162 0.29404 0.29874 0.30614 0.31206 0.31430 0.31714 0.32088 0.32351 0.32675 0.33637 0.34156 0.34947 0.35733 0.36416 0.37083 0.37475 0.37540 0.37952 0.38416 0.38850 0.39313 0.39888 0.40138 0.40590 0.41114 0.41944 0.42275 0.43434 0.44388 0.44731 0.45039 0.46023 0.46632 0.47540 0.48022 0.48524 0.49402 0.49740 0.50974 0.51828 0.52394 0.52814 0.55451 0.56980 0.58429 0.60454 0.60954 0.61371 0.62194 0.63099 0.64672 0.65015 0.66349 0.68347 0.68913 0.69890 0.70851 0.72496 0.73951 0.74919 0.76291 0.76575 0.78153 0.78665 0.79424 0.80176 0.80974 0.81779 0.84642 0.86373 0.86593 0.87366 0.87835 0.88813 0.89750 0.90658 0.91569 0.91681 0.94243 0.95360 0.95962 0.97592 0.97752 1.00511 1.01247 1.02812 1.03810 1.04448 1.05103 1.05579 1.06299 1.06336 1.06725 1.07996 1.08447 1.09020 1.10044 1.10913 1.11250 1.12265 1.14162 1.14858 1.15279 1.17389 1.18662 1.20954 1.22912 1.23617 1.25128 1.26352 1.30136 1.31070 1.36577 1.36798 1.37641 1.41459 1.46694 1.47697 1.52626 1.54327 1.63675 1.65554 1.73008 1.80444 22.29043 22.44073 22.48628 22.49818 22.51218 22.51516 22.54495 22.57260 22.58746 22.62008 22.62315 22.63803 22.65018 22.66633 22.68584 22.73753 22.74731 22.79411 31.50618 31.54729 31.55274 41.47501 41.48228 41.55989 41.56846 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 O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.456177 -0.456089 -0.271837 -0.264929 -0.131246 -0.438607 -0.078589 -0.375654 -0.363064 -0.347122 -0.537497 0.193284 -0.321565 -0.329212 0.391930 -0.243071 0.395458 0.336353 -0.529882 -0.590606 0.369040 -0.348526 -0.805935 -0.386644 -0.535686 0.252171 0.205481 0.220696 0.223864 0.222927 0.218603 0.245894 0.221310 0.198808 0.199778 0.193454 0.202776 0.350898 0.328320 0.262835 0.230239 0.239567 0.239711 0.230725 0.241675 0.345781 0.345887 0.242765 0.231204 0.230502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N N C C C C C C C C C C C C C C C C C C -0.110397 -0.110202 -0.271837 -0.264929 -0.131246 -0.087709 -0.078589 0.081998 0.081495 0.094408 -0.070293 0.193284 0.077021 0.067018 0.391930 -0.243071 0.395458 0.336353 -0.201562 -0.327770 0.369040 -0.118287 -0.095931 -0.144969 0.168785 0.00000 7.50590962e-01 -3.95777757e-01 -9.51558997e-01 3.23479864e+02 -1.95803712e+01 3.00494471e+02 6.55305247e+00 4.40153399e+00 1.33982395e+02 -4.4886 -0.0006 0.0004 0.0007 3.5857 7.6756 14.1222 15.9853 26.2805 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 13.6811 15.4001 26.2189 42.6262 54.2360 57.4716 62.1445 80.0231 81.4996 92.8071 100.9252 118.4263 148.8979 158.9059 161.5677 179.2613 190.5586 205.9829 218.0137 234.7347 238.6257 246.8351 253.2416 256.0868 271.3229 284.8745 298.3341 331.1775 332.6732 360.2607 383.5027 408.4172 453.2522 475.1407 487.4779 513.8531 522.5242 527.3374 550.5816 571.2170 599.7925 623.2031 652.0914 673.9054 704.9849 766.4493 794.5088 808.0430 810.1996 816.8973 843.5582 845.1286 855.1224 867.5315 869.0469 881.0755 916.0689 934.8100 952.0971 958.1564 969.9851 973.7679 995.7410 1005.5921 1010.4851 1018.6518 1041.6356 1044.1908 1045.9619 1072.2853 1082.8207 1090.6438 1111.9832 1119.2386 1135.8776 1151.1059 1162.0934 1182.2398 1202.5123 1205.2637 1207.9218 1210.6937 1221.4610 1230.3199 1246.0457 1255.1011 1280.4674 1292.6029 1295.1293 1299.3093 1312.5675 1330.4893 1349.1924 1352.7058 1371.7999 1375.8306 1398.6433 1405.1415 1409.7418 1415.2182 1427.2646 1447.7754 1449.5623 1458.9811 1465.6425 1468.6363 1470.3915 1471.4598 1473.4226 1475.4038 1478.3547 1480.2529 1485.4129 1489.1990 1529.0722 1562.4892 1588.6022 1599.3499 1628.8690 2884.4434 2917.9899 2924.0018 2945.0552 2949.9766 2971.9470 2976.9454 2988.2895 3003.1056 3004.4934 3043.3226 3049.7384 3053.0549 3056.6079 3064.3890 3065.4149 3094.3347 3127.5694 3128.7459 3153.3010 3172.2181 3193.5148 3369.0816 3577.5790 3578.6837 5.3340 5.5089 5.5350 4.1572 4.4506 4.3881 4.4519 2.6034 3.3771 2.4499 3.6631 4.0238 3.2759 1.1960 3.6033 3.4240 3.2217 1.6150 2.7631 3.2503 2.5171 1.1407 1.1177 3.2678 3.3730 4.6287 3.4614 4.0339 3.9737 3.9686 4.4248 3.5495 4.0562 3.6581 3.7268 5.8137 4.9423 3.9411 4.3850 4.9449 4.2963 4.0401 4.4178 3.2997 5.5810 3.1769 1.5646 3.0561 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