Gaussian 09 GINC-KIMIK2071 CBGUSER 000259601 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.1989999999998 0 1 AuxInfo=1/0/N:14,15,21,22,23,24,9,16,20,11,17,25,10,13,18,12,19,8,6,7,5,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,22.1,23.1,25.1/rA:50O1OO1O1ONNNCCCC3CCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s9;s1s7s10;s7;s11;s11;s13;s16;s3s6;s2s4s13;s8s18;s17;s17;s21;s22;s5s23s24;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s6;s7;s16;s16;s21;s22;s20;s20;s23;s24;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29524.inp" -scrdir="/scratch/" chk=000259601.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259601 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 16 14 14 14 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 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 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 0 2 2 2 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 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 22 22 23 23 24 24 12 19 47 18 19 25 50 10 18 37 12 13 38 20 48 49 10 11 26 27 12 28 14 15 29 16 19 30 31 32 33 34 35 36 17 39 40 21 22 20 43 44 23 41 24 42 25 45 25 46 1.2182 1.3751 0.9954 1.2248 1.2044 1.3754 0.9907 1.4816 1.3933 1.0157 1.3994 1.4747 1.0323 1.4796 1.0196 1.021 1.5333 1.543 1.1114 1.1097 1.5507 1.1288 1.5336 1.533 1.1187 1.5418 1.5344 1.135 1.095 1.0959 1.0962 1.0959 1.0959 1.0958 1.5029 1.1146 1.1124 1.4075 1.403 1.5274 1.1194 1.1151 1.3914 1.0946 1.3968 1.0908 1.4054 1.088 1.4007 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 25 10 10 18 12 12 13 20 20 48 10 10 10 11 11 26 6 6 6 9 9 12 9 9 9 14 14 15 1 1 7 7 7 7 16 16 19 11 11 11 31 31 32 11 11 11 34 34 35 13 13 13 17 17 39 16 16 21 3 3 6 2 2 4 8 8 8 18 18 43 17 17 23 17 17 24 21 21 25 22 22 25 5 5 23 2 5 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 47 50 18 37 37 13 38 38 48 49 49 11 26 27 26 27 27 9 12 28 12 28 28 14 15 29 15 29 29 7 10 10 16 19 30 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 39 40 39 40 40 21 22 22 6 20 20 4 13 13 18 43 44 43 44 44 23 41 41 24 42 42 25 45 45 25 46 46 23 24 24 112.7029 112.0542 120.4947 116.7688 122.5698 119.4462 120.807 116.384 110.0618 109.8526 106.055 112.9651 108.9094 110.2474 109.8667 110.5494 103.9039 111.5281 107.3818 108.7792 109.4516 109.8508 109.8067 109.6449 111.1979 108.7529 110.5374 108.3109 108.3226 121.6474 123.9238 114.4058 113.3431 107.4126 108.9849 109.6475 110.1149 107.1182 111.8194 111.1891 111.7861 107.3379 107.383 107.0658 111.7011 111.219 111.84 107.2096 107.5007 107.1131 113.5544 109.2113 109.0503 110.0694 109.2526 105.3755 121.3028 119.0929 119.6037 120.6064 123.1857 116.2065 120.289 110.9907 128.7152 112.9419 108.247 108.9381 110.3847 110.2389 105.8189 120.678 120.1148 119.1946 120.8156 120.0689 119.1144 118.4216 121.6866 119.8904 118.2443 120.6857 121.07 115.205 122.5829 122.1882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 50 50 18 18 18 37 37 37 10 10 37 37 13 13 38 38 12 12 12 38 38 38 48 48 48 49 49 49 11 11 11 26 26 26 27 27 27 10 10 10 26 26 26 27 27 27 6 6 9 9 28 28 9 9 9 15 15 15 29 29 29 9 9 9 14 14 14 29 29 29 7 7 7 19 19 19 30 30 30 7 7 16 16 30 30 13 13 39 39 40 40 16 16 22 22 16 16 21 21 3 3 3 6 6 6 17 17 41 41 17 17 42 42 21 21 45 45 22 22 46 46 2 2 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 25 25 10 10 10 10 10 10 18 18 18 18 12 12 12 12 13 13 13 13 13 13 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 17 17 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 13 23 24 9 12 28 9 12 28 3 20 3 20 1 10 1 10 16 19 30 16 19 30 18 43 44 18 43 44 6 12 28 6 12 28 6 12 28 14 15 29 14 15 29 14 15 29 1 7 1 7 1 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 39 40 17 39 40 17 39 40 2 4 2 4 2 4 21 22 21 22 21 22 23 41 23 41 24 42 24 42 8 43 44 8 43 44 25 45 25 45 25 46 25 46 5 24 5 24 5 23 5 23 -2.6831 178.071 179.2136 0.9571 156.8529 -83.2399 35.5412 -27.7206 92.1866 -149.0324 0.7554 -178.8375 -174.3985 6.0086 6.9052 -174.7775 165.46 -16.2227 114.762 -123.9633 -8.2339 -44.7179 76.5567 -167.7139 -62.5733 174.8915 60.2726 53.8427 -68.6926 176.6885 -70.573 170.7483 50.1136 167.0626 48.3839 -72.2508 53.6662 -65.0125 174.3528 168.5226 -68.9313 50.2619 -69.6501 52.8959 172.0892 44.4489 166.995 -73.8118 -94.7344 86.9919 26.4869 -151.7868 147.1484 -31.1253 -59.8904 -179.8562 60.5464 177.172 57.2062 -62.3912 58.6443 -61.3215 179.0812 59.7885 179.5315 -60.7543 -178.1822 -58.4392 61.275 -59.6616 60.0814 179.7956 -47.35 75.9026 -169.4284 -167.3601 -44.1074 70.5615 75.0205 -161.7269 -47.0579 -65.332 115.5024 58.2346 -120.9309 177.7099 -1.4556 -43.1642 137.1231 -165.9455 14.3417 78.8019 -100.9108 178.2171 -0.4809 -2.0716 179.2304 -178.8415 0.7751 1.4408 -178.9426 3.7846 125.1176 -118.3342 -176.6341 -55.3011 61.2471 0.6863 -179.7334 179.3962 -1.0235 0.5426 -179.5039 -179.0776 0.8759 -176.8895 1.3747 3.5225 -178.2134 176.1528 -1.9832 -3.8005 178.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 300 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= 17501 LenP2D= 53877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.14D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00121 0.00188 0.00290 0.00323 0.00329 0.00388 0.00498 0.00630 0.00707 0.00848 0.00981 0.01268 0.01344 0.01593 0.01956 0.02017 0.02044 0.02072 0.02091 0.02114 0.02122 0.02140 0.02153 0.02175 0.02793 0.02921 0.03218 0.03447 0.03547 0.03783 0.03846 0.04173 0.04570 0.04621 0.04669 0.04873 0.04929 0.05052 0.05188 0.05408 0.05418 0.05433 0.05526 0.05566 0.05759 0.06331 0.06604 0.07192 0.08150 0.08722 0.09651 0.10038 0.12510 0.13351 0.13524 0.15138 0.15796 0.15822 0.15962 0.15968 0.15994 0.16000 0.16001 0.16006 0.16007 0.16018 0.16023 0.16043 0.16061 0.16191 0.16281 0.16732 0.17616 0.18505 0.18670 0.19644 0.21507 0.21938 0.22315 0.22572 0.22701 0.23129 0.23738 0.23961 0.24434 0.24705 0.25007 0.25199 0.26161 0.26246 0.26943 0.28429 0.28630 0.28954 0.29204 0.29423 0.29534 0.29704 0.30477 0.30918 0.31085 0.31637 0.31719 0.31853 0.32105 0.32324 0.32410 0.32492 0.32675 0.33705 0.33986 0.34118 0.34144 0.34146 0.34216 0.34272 0.34374 0.34479 0.34773 0.35055 0.35370 0.37414 0.39535 0.41468 0.41755 0.43292 0.44291 0.44513 0.44860 0.45009 0.45148 0.45506 0.45686 0.47274 0.48438 0.48566 0.49461 0.49689 0.51204 0.81725 0.92182 0.95611 1.01092 RFO step: Lambda=-2.36931580D-08. 1 2 3 0.00137807 0.00000194 0.00000000 0.00000136 0.00000004 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 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 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 2.40188 2.63683 1.88321 2.41823 2.36493 2.65760 1.86963 2.80623 2.60013 1.93309 2.60471 2.75596 1.95514 2.77211 1.94051 1.94301 2.90810 2.93164 2.09156 2.09455 2.94110 2.08971 2.92424 2.92479 2.09959 2.94045 2.90160 2.09858 2.09049 2.08921 2.09213 2.08874 2.08918 2.09237 2.88061 2.09269 2.09186 2.68530 2.67843 2.92366 2.09169 2.09291 2.66340 2.07125 2.67143 2.07290 2.67131 2.06752 2.67585 2.07494 1.89634 1.93642 2.14331 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0.00000 -0.00005 -0.00001 -0.00106 -0.00109 -0.00111 -0.00110 -0.00113 -0.00115 0.00004 0.00000 0.00007 0.00002 0.00008 0.00017 0.00003 0.00012 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00012 -0.00013 -0.00001 -0.00006 -0.00002 -0.00005 0.00005 0.00000 0.00000 0.00004 0.00001 0.00001 0.00003 -0.00009 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00018 -0.00011 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00001 0.00002 -0.00008 0.00003 -0.00005 0.00005 0.00003 -0.00005 -0.00014 -0.00004 0.00002 0.00006 -0.00003 0.00004 -0.00006 -0.00004 -0.00006 0.00002 -0.00003 0.00007 0.00004 -0.00004 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00024 0.00014 -0.00019 -0.00012 -0.00005 0.00000 0.00002 0.00000 -0.00001 -0.00001 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0.00069 0.00084 0.00058 0.00054 0.00069 0.00082 0.00078 0.00093 -0.00369 -0.00327 -0.00368 -0.00327 -0.00395 -0.00353 -0.00038 -0.00040 -0.00038 -0.00040 -0.00055 -0.00057 -0.00006 -0.00007 -0.00004 -0.00005 -0.00003 0.00001 -0.00005 -0.00001 -0.00135 -0.00139 -0.00142 -0.00162 -0.00167 -0.00170 0.00008 0.00000 0.00009 0.00001 0.00009 0.00018 0.00005 0.00014 -0.00007 -0.00004 0.00001 0.00004 -0.00002 -0.00005 -0.00010 -0.00013 2.40187 2.63677 1.88319 2.41818 2.36498 2.65760 1.86963 2.80627 2.60014 1.93309 2.60474 2.75587 1.95512 2.77210 1.94053 1.94303 2.90811 2.93166 2.09155 2.09457 2.94106 2.08970 2.92423 2.92479 2.09958 2.94063 2.90149 2.09854 2.09050 2.08921 2.09213 2.08874 2.08918 2.09237 2.88061 2.09269 2.09185 2.68530 2.67844 2.92371 2.09168 2.09292 2.66339 2.07125 2.67143 2.07290 2.67132 2.06752 2.67586 2.07495 1.89640 1.93641 2.14332 2.04888 2.08547 2.12012 2.05139 2.10457 1.95301 1.96360 1.92830 2.00749 1.87827 1.89880 1.90855 1.92396 1.83876 1.93891 1.90867 1.85476 1.94539 1.93561 1.87728 1.91179 1.95850 1.89578 1.93054 1.88346 1.88171 2.15648 2.14975 1.97662 1.97399 1.98431 1.84538 1.90311 1.91411 1.83621 1.94575 1.93974 1.93138 1.88439 1.87910 1.88090 1.95975 1.93150 1.93023 1.87419 1.88469 1.88056 2.00520 1.89994 1.86437 1.90740 1.93097 1.84917 2.14637 2.08014 2.05619 2.12783 2.12047 2.03488 2.13239 1.97701 2.17364 1.99260 1.90494 1.89946 1.91969 1.87907 1.86350 2.11717 2.10301 2.06294 2.12398 2.08335 2.07585 2.09213 2.11535 2.07570 2.08245 2.09758 2.10313 2.04062 2.14811 2.09444 -0.02166 3.10181 3.13376 -0.00260 2.71764 -1.41097 0.61061 -0.53739 1.61719 -2.64442 0.01905 -3.11897 -3.00683 0.13834 0.03554 -3.07907 3.04995 -0.06467 2.16041 -1.93998 0.06560 -0.85016 1.33264 -2.94497 -1.03818 3.08893 1.06130 1.14497 -1.01110 -3.03873 -1.08813 3.06165 0.97051 3.06343 0.93003 -1.16111 1.07949 -1.05391 3.13813 3.05334 -1.07859 1.00005 -1.11464 1.03662 3.11526 0.89903 3.05029 -1.15425 -1.86052 1.25421 0.29022 -2.87823 2.41551 -0.75295 -1.00571 -3.10891 1.08512 3.10979 1.00659 -1.08256 1.05526 -1.04794 -3.13708 1.10069 -3.08847 -1.00583 -3.04181 -0.94778 1.13486 -0.98620 1.10782 -3.09272 -0.97421 1.17087 -3.12277 3.08292 -1.05518 0.93437 1.08083 -3.05728 -1.06772 0.24674 -2.91347 2.46695 -0.69326 -1.76427 1.35870 -0.55817 2.61777 -2.69924 0.47669 1.55434 -1.55291 -3.10616 0.04834 0.00153 -3.12715 3.10544 -0.03398 -0.00358 3.14019 0.59733 2.74542 -1.51352 -2.54782 -0.39973 1.62452 -0.00084 3.13936 3.12812 -0.01486 0.00490 -3.12945 -3.13887 0.00998 -3.13441 0.00212 0.00854 -3.13812 3.13212 -0.00408 -0.01675 3.13023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.008012 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.809574e-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 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 22 22 23 23 24 24 12 19 47 18 19 25 50 10 18 37 12 13 38 20 48 49 10 11 26 27 12 28 14 15 29 16 19 30 31 32 33 34 35 36 17 39 40 21 22 20 43 44 23 41 24 42 25 45 25 46 1.271 1.3953 0.9966 1.2797 1.2515 1.4063 0.9894 1.485 1.3759 1.0229 1.3784 1.4584 1.0346 1.4669 1.0269 1.0282 1.5389 1.5514 1.1068 1.1084 1.5564 1.1058 1.5474 1.5477 1.1111 1.556 1.5355 1.1105 1.1062 1.1056 1.1071 1.1053 1.1055 1.1072 1.5244 1.1074 1.107 1.421 1.4174 1.5471 1.1069 1.1075 1.4094 1.0961 1.4137 1.0969 1.4136 1.0941 1.416 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 25 10 10 18 12 12 13 20 20 48 10 10 10 11 11 26 6 6 6 9 9 12 9 9 9 14 14 15 1 1 7 7 7 7 16 16 19 11 11 11 31 31 32 11 11 11 34 34 35 13 13 13 17 17 39 16 16 21 3 3 6 2 2 4 8 8 8 18 18 43 17 17 23 17 17 24 21 21 25 22 22 25 5 5 23 2 5 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 47 50 18 37 37 13 38 38 48 49 49 11 26 27 26 27 27 9 12 28 12 28 28 14 15 29 15 29 29 7 10 10 16 19 30 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 39 40 39 40 40 21 22 22 6 20 20 4 13 13 18 43 44 43 44 44 23 41 41 24 42 42 25 45 45 25 46 46 23 24 24 108.6524 110.9487 122.8024 117.3963 119.4866 121.4769 117.5332 120.5809 111.9025 112.5138 110.4853 115.0194 107.6132 108.7949 109.3491 110.2384 105.3552 111.0947 109.3574 106.2717 111.4587 110.9 107.5626 109.5377 112.2115 108.6216 110.6135 107.9141 107.814 123.5575 123.1704 113.2532 113.1027 113.6787 105.7244 109.0514 109.6773 105.2099 111.4832 111.1374 110.6595 107.9687 107.6654 107.7678 112.2845 110.6672 110.594 107.3841 107.9848 107.7482 114.8967 108.8548 106.8246 109.2864 110.6353 105.9421 122.9812 119.1795 117.8112 121.9141 121.4903 116.5952 122.1711 113.2701 124.5495 114.1659 109.1452 108.8275 109.9955 107.6645 106.7691 121.3043 120.4937 118.198 121.6954 119.3681 118.9364 119.8703 121.2003 118.9294 119.3151 120.1815 120.5022 116.9186 123.0775 120.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 50 50 18 18 18 37 37 37 10 10 37 37 13 13 38 38 12 12 12 38 38 38 48 48 48 49 49 49 11 11 11 26 26 26 27 27 27 10 10 10 26 26 26 27 27 27 6 6 9 9 28 28 9 9 9 15 15 15 29 29 29 9 9 9 14 14 14 29 29 29 7 7 7 19 19 19 30 30 30 7 7 16 16 30 30 13 13 39 39 40 40 16 16 22 22 16 16 21 21 3 3 3 6 6 6 17 17 41 41 17 17 42 42 21 21 45 45 22 22 46 2 2 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 19 19 25 25 10 10 10 10 10 10 18 18 18 18 12 12 12 12 13 13 13 13 13 13 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 17 17 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 13 23 24 9 12 28 9 12 28 3 20 3 20 1 10 1 10 16 19 30 16 19 30 18 43 44 18 43 44 6 12 28 6 12 28 6 12 28 14 15 29 14 15 29 14 15 29 1 7 1 7 1 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 39 40 17 39 40 17 39 40 2 4 2 4 2 4 21 22 21 22 21 22 23 41 23 41 24 42 24 42 8 43 44 8 43 44 25 45 25 45 25 46 25 46 5 24 5 24 5 23 5 -1.2404 177.6982 179.5688 -0.1294 155.7212 -80.8345 34.9965 -30.7621 92.6822 -151.4868 1.0909 -178.7203 -172.2958 7.893 2.0317 -176.4262 174.7302 -3.7277 123.7713 -111.1591 3.7435 -48.7069 76.3628 -168.7346 -59.5172 176.9436 60.7732 65.5796 -57.9597 -174.1301 -62.3203 175.4468 55.6346 175.5534 53.3205 -66.4917 61.8801 -60.3528 179.835 174.9757 -61.7662 57.331 -63.8391 59.4191 178.5162 51.539 174.7972 -66.1056 -106.5925 71.8722 16.6363 -164.8989 138.4028 -43.1325 -57.6178 -178.1224 62.1791 178.1853 57.6808 -62.0178 60.4686 -60.036 -179.7345 63.0659 -176.9547 -57.6284 -174.2824 -54.303 65.0233 -56.5043 63.4751 -177.1986 -55.8602 67.0463 -178.9697 176.6051 -60.4884 53.4957 61.8801 -175.2134 -61.2293 14.3484 -166.7424 141.5569 -39.534 -100.8588 78.0504 -31.9587 150.01 -154.6336 27.3351 89.0887 -88.9425 -177.9664 2.7741 0.0902 -179.1693 177.9302 -1.9473 -0.2027 179.9198 34.3014 157.3806 -86.6369 -145.8865 -22.8073 93.1752 -0.0532 179.8717 179.2228 -0.8523 0.2751 -179.3143 -179.8468 0.5638 -179.5848 0.1233 0.4887 -179.8033 179.4582 -0.2311 -0.9537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.1989999999998 AuxInfo=1/0/N:14,15,21,22,23,24,9,16,20,11,17,25,10,13,18,12,19,8,6,7,5,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,22.1,23.1,25.1/rA:50O1OO1O1ONNNCCCC3CCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s9;s1s7s10;s7;s11;s11;s13;s16;s3s6;s2s4s13;s8s18;s17;s17;s21;s22;s5s23s24;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s6;s7;s16;s16;s21;s22;s20;s20;s23;s24;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.822719 0.000000 4.410881 4.718378 0.000000 4.326565 2.238794 6.116069 0.000000 6.155649 8.123526 5.261241 8.852299 0.000000 3.225346 5.840370 2.275791 6.501864 4.901652 0.000000 2.287170 2.865778 2.967264 3.383663 6.134806 3.169667 0.000000 6.399144 6.999408 2.796115 8.479546 3.899760 3.770375 5.364968 0.000000 2.830158 6.307633 4.223837 6.305559 7.040706 2.492651 3.732014 6.218693 0.000000 2.448911 5.126600 2.777754 5.520823 6.122399 1.481620 2.481155 5.002869 1.533256 0.000000 4.365029 7.368808 4.699289 7.585282 7.805717 3.129293 4.958763 6.469319 1.543021 2.564753 0.000000 1.218201 4.188208 3.281361 4.242901 5.970676 2.443880 1.399370 5.523258 2.517745 1.550689 3.910060 0.000000 2.778013 2.399365 4.146830 2.473207 6.400267 4.442702 1.474671 6.226703 4.966182 3.860119 6.311599 2.482309 0.000000 5.183166 8.670396 6.181710 8.613642 8.713532 4.394190 6.222751 7.758123 2.514761 3.890306 1.533620 5.030920 7.471171 0.000000 5.100588 7.125834 4.853460 7.502034 8.822677 3.949895 5.179026 6.922092 2.538009 3.138640 1.532962 4.440847 6.568246 2.520219 0.000000 3.879628 2.876290 4.257757 3.502691 5.652757 4.920633 2.520674 5.752162 6.043564 4.770525 7.327133 3.553405 1.541845 8.550539 7.660403 0.000000 3.883640 4.186107 3.840853 4.867479 4.150671 4.273747 2.939209 4.729032 5.847046 4.560854 7.066354 3.571834 2.547198 8.260293 7.627039 1.502948 0.000000 4.159547 5.609717 1.224789 6.713039 4.505068 1.393336 3.358289 2.506811 3.767579 2.496353 4.221294 3.200926 4.551489 5.589434 4.736286 4.674985 3.939834 0.000000 3.866798 1.375107 5.005589 1.204419 7.860914 5.595102 2.425549 7.309737 5.780163 4.768882 7.030723 3.534927 1.534401 8.193575 6.988661 2.514476 3.865043 5.652445 0.000000 5.315121 6.857538 2.425108 8.026204 3.623852 2.480755 4.711128 1.479584 4.929860 3.867469 5.209989 4.528124 5.722830 6.418845 5.877834 5.533422 4.475160 1.527439 6.929350 0.000000 3.252124 5.134979 4.251370 5.365811 3.623170 3.908144 3.226000 5.011538 5.314281 4.277638 6.603183 3.285984 3.014788 7.617281 7.414492 2.537319 1.407482 3.956453 4.517787 4.397680 0.000000 5.085886 4.842285 3.786558 5.957345 3.681863 4.673970 3.894788 3.942715 6.650085 5.261120 7.683335 4.587914 3.726619 8.956765 8.195643 2.505586 1.403035 3.943563 4.867502 4.104016 2.429106 0.000000 4.070084 6.388860 4.546696 6.735323 2.347996 3.942722 4.290024 4.573530 5.642783 4.718240 6.765914 4.098951 4.344706 7.691396 7.750309 3.814832 2.432144 3.942135 5.860535 3.909935 1.391390 2.810918 0.000000 5.667174 6.162366 4.124666 7.227591 2.434858 4.722702 4.829364 3.363889 6.939344 5.646499 7.846496 5.222481 4.878875 9.044489 8.521633 3.799064 2.434622 3.942561 6.144968 3.584263 2.814139 1.396787 2.456432 0.000000 5.208608 6.801565 4.457816 7.533373 1.375411 4.341661 4.958905 3.719148 6.445685 5.366359 7.381369 4.979849 5.096821 8.413768 8.278898 4.281073 2.778546 3.906904 6.534635 3.445225 2.402570 2.400954 1.405352 1.400667 0.000000 2.760553 6.095684 4.887700 5.795462 7.871010 3.430613 3.783206 7.125944 1.111364 2.165743 2.186680 2.647377 4.871449 2.839744 2.731015 6.148248 6.198117 4.627850 5.462563 5.901879 5.714831 7.145893 6.245722 7.601478 7.161930 0.000000 2.714460 6.902187 4.773907 6.716418 6.653610 2.709168 4.170734 6.432625 1.109687 2.181725 2.194170 2.803322 5.233327 2.648846 3.492961 6.220301 5.858454 4.097433 6.223645 5.041012 5.076978 6.713275 5.249318 6.869773 6.169625 1.749065 0.000000 3.283470 4.773239 2.492990 5.462915 6.798823 2.132148 2.596491 5.038635 2.190970 1.128759 2.748530 2.205661 4.061391 4.223518 2.736742 4.986492 4.972514 2.647349 4.680699 4.123664 4.981321 5.540463 5.512747 6.041332 5.993812 2.595272 3.115084 0.000000 4.780879 7.678117 4.314690 8.132428 7.198029 2.735555 5.192447 5.686967 2.177680 2.730860 1.118701 4.215514 6.589802 2.163679 2.163260 7.407740 6.955592 3.674847 7.441627 4.425450 6.501741 7.392513 6.472281 7.387918 6.913139 3.099673 2.615759 2.929192 0.000000 2.299526 3.344043 4.918252 2.625919 6.518569 4.720042 2.133525 6.888160 4.916427 4.081275 6.385895 2.541329 1.135014 7.366236 6.811850 2.206630 2.947874 5.094994 2.160528 6.213594 2.938472 4.303050 4.268113 5.317093 5.273556 4.723600 4.987384 4.516661 6.750722 0.000000 5.145231 9.084092 6.442965 8.946454 8.261561 4.409571 6.460567 7.751286 2.776961 4.141495 2.190751 5.164202 7.630795 1.095011 3.485933 8.622971 8.188753 5.677551 8.509738 6.334150 7.386473 8.892184 7.315156 8.858251 8.078499 3.242302 2.456329 4.714188 2.508268 7.419687 0.000000 6.231490 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5.119981 4.699773 5.865309 6.272503 5.873377 5.695818 4.700889 2.188594 7.225532 1.106874 4.468046 4.570565 4.117994 4.233925 3.989311 5.904694 4.788265 4.549081 4.304456 6.177921 6.136192 6.723255 7.136295 5.408792 6.388624 6.749847 2.289013 4.535349 5.769407 6.706628 4.989048 5.166315 0.000000 6.302227 7.672440 2.946216 8.679242 5.930309 3.002860 5.350940 2.104073 5.219752 4.353790 5.091104 5.317780 6.506368 6.383886 5.409177 6.422388 5.731595 2.158729 7.647173 1.107519 5.811319 5.522863 5.711002 5.418979 5.512415 6.219238 5.474141 4.427576 4.227233 7.036528 6.522419 6.636096 7.262111 4.748134 5.744975 6.366777 3.111940 4.707945 6.222500 7.499523 6.296361 5.826501 1.777398 0.000000 4.511236 7.416926 5.930939 7.199086 2.596516 4.789667 5.066314 5.380007 5.951707 5.396607 7.045827 4.770616 5.093147 7.767449 8.219241 4.772465 3.462787 5.158852 6.581564 5.149258 2.186567 3.909010 1.094083 3.434576 2.165998 6.566133 5.259306 6.338005 6.738703 4.675582 7.209644 8.624655 8.275554 8.055845 9.054514 8.684272 4.347243 5.539078 5.576613 5.214957 2.494310 5.005855 4.437140 6.140329 0.000000 7.140417 8.167878 5.605951 7.551114 2.750746 6.079196 6.076055 3.722968 8.290622 7.085161 9.126769 6.660966 5.979144 10.326576 9.800919 4.719932 3.462729 5.355301 7.200882 4.742172 3.921568 2.182838 3.448641 1.098012 2.188378 9.025272 8.089872 7.516049 8.590456 6.319949 10.099351 11.007220 10.972654 9.170263 10.548457 10.422031 6.100813 5.907099 4.728782 5.150949 5.017311 2.496452 4.640303 5.662308 4.343355 0.000000 4.843275 0.996554 5.678850 2.383297 9.888723 6.438485 3.684703 8.174461 6.311857 5.405598 7.443008 4.459475 3.305800 8.517439 7.159525 4.395001 5.777582 6.509804 1.956931 7.934566 6.347915 6.819042 7.730006 8.129942 8.525185 5.831115 6.895016 4.994841 8.030762 3.789638 8.956009 9.392739 8.236029 6.664753 8.173309 6.715900 7.281579 3.946015 4.363435 4.551608 5.905195 6.764898 8.456986 8.572318 8.331350 8.965206 0.000000 6.712251 7.133503 2.724367 7.648815 5.598960 4.106901 5.086899 1.026871 6.540155 5.240009 6.826127 5.647535 5.852000 8.264406 6.977682 5.289031 4.713923 2.775395 6.854831 2.080911 5.342907 4.089739 5.437383 4.206267 4.911058 7.368366 6.840154 5.161485 6.190283 6.610263 8.432906 8.681684 8.986743 6.107471 7.504268 7.739449 4.530348 4.298962 4.788963 6.264548 6.086939 3.998749 2.981303 2.429800 6.229748 4.222389 7.943242 0.000000 5.987855 6.995310 3.156694 7.187703 3.958428 3.859372 4.665070 1.028197 6.313587 5.050598 6.871916 5.142721 5.215292 8.205647 7.353120 4.472368 3.503243 2.829509 6.453174 2.089059 3.960131 2.784307 3.850513 2.620040 3.224690 7.153430 6.361045 5.299282 6.260152 5.781670 8.172966 8.764174 8.917060 6.637532 8.006487 8.073463 4.059565 4.166549 4.260193 5.383598 4.834244 3.043151 2.426189 2.983576 4.671320 2.789644 7.872760 1.688391 0.000000 7.512327 9.542905 6.767719 9.096601 0.989367 6.436412 7.138791 4.662025 8.436422 7.571221 9.178629 7.288820 7.202000 10.118848 10.151975 6.231740 4.732862 6.078624 8.622196 5.222715 4.426215 3.947117 3.245267 2.546456 1.987857 9.271355 7.961938 8.256100 8.532253 7.240661 9.660771 10.753419 10.857258 9.731960 10.818243 10.857564 6.068185 7.145998 6.545112 6.678600 5.369061 4.665839 4.615430 6.055437 3.568788 2.394166 10.429906 5.505368 3.944119 0.000000 0.2258052 0.1645632 0.1196018 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= 284 286 286 287 287 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 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= 17294 LenP2D= 52957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.79D-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= 282 284 284 284 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1201.08419469400 -1200.98304748034 0.101147213662 -1201.47532890647 -0.492281426132 -1201.47970891808 -0.004380011611 -1201.64771910679 -0.168010188705 -1201.69043327504 -0.042714168258 -1201.69270834462 -0.002275069576 -1201.69314867339 -0.000440328766 -1201.69318559198 -0.000036918597 -1201.69334651329 -0.000160921308 -1201.69334922345 -0.000002710159 -1201.69334822865 0.000000994800 -1201.69335085573 -0.000002627075 -1201.69335095113 -0.000000095402 -1201.69335095663 -0.000000005504 -1201.69335095687 -0.000000000236 -1201.69335095695 -0.000000000085 -1201.69335095693 0.000000000018 -1201.69335096 18 1.196962565583e+03 -7.562899269231e+03 2.786646898717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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. 1.36724949e-01 -1.12954481e+00 8.34646864e-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 8 7 7 7 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 -0.002736209 0.025049693 -0.065635153 -0.002300171 -0.017976262 0.026490970 -0.010941605 0.030584635 0.060268385 0.012524851 0.065991582 -0.025963085 -0.003706771 -0.026044331 -0.009533200 0.003636235 0.000825652 0.010186590 -0.006305584 -0.003420739 -0.002936169 0.003822566 -0.001463369 -0.007021400 0.002040378 0.000588081 -0.003357917 -0.001864198 0.004920200 0.005270228 -0.001946875 -0.002801021 -0.003094588 0.003675287 -0.017153230 0.068787686 0.004106514 0.014076809 -0.009289210 0.002507489 -0.003216797 -0.000371221 0.000457508 -0.002783167 0.003828840 -0.010799852 0.004503340 0.009850361 -0.000535138 0.005142868 0.005119724 0.017665753 -0.019672925 -0.061498861 -0.010962061 -0.044307340 0.002955617 -0.008601065 -0.014586474 -0.006123051 0.002917187 0.008545450 -0.003963078 -0.002184582 0.001845884 0.005007133 -0.001671575 -0.000153950 -0.001647734 -0.001585731 -0.000308994 -0.000677618 0.001317046 0.002722971 -0.002959780 -0.000154138 -0.002576320 0.002443510 -0.001885771 -0.001630212 0.001467654 -0.008434271 -0.002564547 -0.013087691 0.001095321 0.004534636 -0.000649637 0.003927635 -0.007842002 0.018185245 -0.003581674 -0.002462196 -0.006110362 0.005348114 -0.003946882 0.001793926 0.001029858 0.007157804 -0.000219233 -0.003116109 -0.000320503 0.005518001 0.004744677 -0.004303206 0.001549899 0.001593333 0.006943674 -0.002554362 -0.001877635 -0.004645141 -0.003869397 0.006181769 -0.000834904 -0.003944662 0.001926380 -0.000769957 -0.005756253 0.003507165 0.002118848 0.000230654 0.000456865 0.000100782 -0.000382598 -0.000321265 0.001741436 0.003485333 0.006608123 0.001557938 0.006449877 -0.002887980 0.003976292 0.001582414 0.001003871 -0.002054767 -0.003051552 -0.003192827 -0.006437327 0.003073381 0.000322035 0.000404373 -0.004846874 0.005787318 -0.004874694 0.007273001 -0.007739576 0.005094395 -0.001396670 0.001129383 0.000723916 -0.000877073 0.068787686 0.014436681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.71658946657 -1201.71660044010 -0.000010973523 -1201.71660036292 0.000000077178 -1201.71660049439 -0.000000131467 -1201.71660052151 -0.000000027124 -1201.71660052598 -0.000000004468 -1201.71660052611 -0.000000000129 -1201.71660052609 0.000000000015 -1201.71660052619 -0.000000000092 -1201.71660053 9 1.195979645350e+03 -7.454036633623e+03 2.732684153425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13251 0.85919 0.97025 0.86458 1.21624 1.10139 1.06284 0.43033 0.36687 0.27394 1.13239 0.85934 0.95782 0.88507 1.12504 1.13181 1.18354 0.34902 0.35098 0.41916 1.13248 0.85925 0.96487 0.87405 1.10520 1.19903 1.08254 0.42298 0.38267 0.30090 1.13254 0.85915 0.97724 0.85470 1.14152 1.13535 1.09759 0.32212 0.32491 0.38538 1.13231 0.85944 0.94863 0.89896 1.24012 1.03682 1.17712 0.45069 0.26931 0.41814 1.15920 0.83105 0.82670 0.71957 1.11787 0.98558 0.99813 0.39868 0.19431 0.14397 1.15915 0.83105 0.82178 0.74243 1.01448 1.07809 1.02577 0.18782 0.32877 0.18336 1.15933 0.83113 0.83859 0.75332 0.91552 1.20901 0.94721 0.17448 0.54676 0.16749 1.17428 0.81415 0.72177 0.65720 0.86174 0.91540 0.88892 0.09078 0.20984 0.14238 1.17432 0.81396 0.72483 0.65563 0.87834 0.76059 0.96557 0.07401 -0.01389 0.20235 1.17435 0.81416 0.72313 0.54670 0.85505 0.89374 0.85438 0.01775 0.13255 -0.01133 1.17456 0.81398 0.78914 0.24970 0.84059 0.80525 0.82817 0.10594 0.10599 0.02584 1.17428 0.81408 0.72818 0.59555 0.83253 0.83436 0.95714 0.01798 0.03450 0.16305 1.17427 0.81430 0.72487 0.70128 0.89426 0.91770 0.88751 0.19214 0.23043 0.17769 1.17426 0.81433 0.72476 0.69842 0.90751 0.91415 0.88124 0.21813 0.22664 0.16201 1.17424 0.81414 0.72020 0.69360 0.87118 0.89750 0.91267 0.15442 0.14785 0.19424 1.17437 0.81402 0.75192 0.40721 0.82119 0.87406 0.89239 0.05129 -0.09094 -0.23373 1.17460 0.81411 0.79721 0.24053 0.75163 0.89891 0.81336 0.14454 0.03541 0.05550 1.17470 0.81381 0.81002 0.25148 0.78688 0.86689 0.76302 0.07112 0.15157 0.16755 1.17429 0.81424 0.72826 0.66183 0.84800 0.87653 0.92346 0.13508 0.14281 0.21565 1.17438 0.81397 0.75031 0.58620 0.81543 0.90008 0.89887 0.20233 0.16603 0.06227 1.17439 0.81404 0.75078 0.55491 0.81091 0.88047 0.91972 0.20099 0.08631 0.21959 1.17434 0.81409 0.74747 0.55850 0.81887 0.88178 0.92905 0.21040 0.08339 0.18005 1.17432 0.81411 0.74145 0.54667 0.84230 0.90683 0.88719 0.25140 0.19632 0.05159 1.17448 0.81404 0.77511 0.32523 0.84461 0.80202 0.87764 0.12668 0.00791 -0.02300 0.50972 0.26040 0.51106 0.26410 0.51047 0.20076 0.51694 0.29072 0.50104 0.21672 0.51141 0.27454 0.51112 0.27335 0.50971 0.27944 0.51316 0.26019 0.51080 0.27403 0.50957 0.28054 0.49284 0.19829 0.46989 0.17733 0.51209 0.26628 0.50607 0.22843 0.51373 0.22272 0.51588 0.24440 0.51285 0.26808 0.50966 0.24381 0.51131 0.23119 0.51262 0.25425 0.47220 0.14395 0.49899 0.21511 0.49879 0.19604 0.48425 0.15926 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 O N N N 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 -0.278143 -0.394155 -0.323976 -0.230502 -0.431518 -0.375054 -0.372684 -0.542843 -0.476466 -0.235702 -0.000484 0.260828 -0.151633 -0.714461 -0.721438 -0.580045 0.538207 0.274219 0.142962 -0.520148 -0.369877 -0.412110 -0.397938 -0.412181 0.275290 0.229877 0.224832 0.288769 0.192346 0.282240 0.214047 0.215532 0.210845 0.226652 0.215172 0.209884 0.308865 0.352786 0.221624 0.265498 0.263549 0.239720 0.219068 0.246532 0.257493 0.233128 0.383843 0.285895 0.305171 0.356486 0.00000 5.15394805e-01 -1.06079863e+00 3.93022077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3100 -2.6963 0.9990 3.1597 -137.6770 -151.2233 -155.1249 9.4534 -3.4964 7.1091 10.3314 -3.2149 -7.1165 9.4534 -3.4964 7.1091 -86.1823 -2.3334 -42.7273 -7.0216 -70.8230 -11.4481 -25.8373 17.7398 -9.5193 31.3425 -6795.6398 -4056.9927 -1750.7423 113.8965 46.8343 210.4558 -171.3784 37.7810 -337.9566 -1705.9265 -1533.0744 -935.3695 -153.7048 194.6268 -43.5967 0 -1201.7166005 3.668E-9 1.211E-5 7.6811215,-2.390199,-5.2909225,7.0284027,-2.5994795,5.2854064 C01 [X(C17H25N3O5)] 0.5153948 -1.0607986 0.3930221 @ 0.000005393 0.000002734 -0.000003160 -0.000018479 0.000002754 -0.000007146 -0.000004884 -0.000015528 -0.000025930 -0.000044910 0.000018700 -0.000005997 -0.000001555 0.000004194 -0.000003058 0.000015552 0.000005185 -0.000007678 -0.000030714 0.000020496 -0.000007807 -0.000006721 -0.000005945 0.000007875 0.000004170 0.000002271 0.000001631 -0.000012154 -0.000008642 0.000006753 0.000004688 -0.000006272 0.000008971 -0.000006126 -0.000005058 -0.000007008 0.000063938 -0.000027855 0.000004724 0.000002519 -0.000008015 0.000004638 0.000003415 -0.000005916 0.000004687 -0.000013257 0.000024781 0.000013309 -0.000007708 -0.000005484 -0.000001031 -0.000002050 0.000022564 0.000036399 0.000070425 -0.000009991 -0.000011972 -0.000018587 -0.000004155 0.000000681 0.000002347 -0.000001510 -0.000003515 0.000006003 0.000014688 -0.000001713 0.000007323 0.000009472 0.000001971 0.000008559 -0.000002637 0.000002029 -0.000004726 -0.000010384 -0.000005748 0.000000977 -0.000005560 -0.000001821 0.000001930 -0.000006059 0.000001462 -0.000005958 0.000001270 -0.000002833 0.000001178 -0.000005750 0.000004528 -0.000006578 0.000009248 -0.000005652 0.000000993 -0.000007320 0.000004319 -0.000000292 -0.000008386 0.000005343 0.000001791 -0.000006916 0.000003607 0.000000404 -0.000003659 0.000000044 -0.000001246 -0.000001327 0.000004485 0.000001445 -0.000004386 0.000003970 -0.000006688 -0.000000185 0.000000555 -0.000000417 -0.000002420 0.000002166 -0.000004338 0.000003739 -0.000003173 0.000007601 0.000002246 -0.000011768 0.000002157 0.000003159 -0.000002865 0.000000213 0.000002070 -0.000002489 -0.000005394 0.000001938 0.000004061 0.000005486 0.000004027 0.000004548 0.000001194 -0.000002987 -0.000001857 -0.000012255 0.000007052 -0.000003449 0.000000767 -0.000001700 -0.000007009 -0.000000852 0.000007520 0.000004688 -0.000003925 0.000006014 -0.000005401 -0.000000656 -0.000002073 0.000002637 326.1989999999998 AuxInfo=1/0/N:14,15,21,22,23,24,9,16,20,11,17,25,10,13,18,12,19,8,6,7,5,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,22.1,23.1,25.1/rA:50O1OO1O1ONNNCCCC3CCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s9;s1s7s10;s7;s11;s11;s13;s16;s3s6;s2s4s13;s8s18;s17;s17;s21;s22;s5s23s24;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s6;s7;s16;s16;s21;s22;s20;s20;s23;s24;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000259601 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H25N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.1989999999998 0 1 AuxInfo=1/0/N:14,15,21,22,23,24,9,16,20,11,17,25,10,13,18,12,19,8,6,7,5,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,22.1,23.1,25.1/rA:50O1OO1O1ONNNCCCC3CCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s9;s1s7s10;s7;s11;s11;s13;s16;s3s6;s2s4s13;s8s18;s17;s17;s21;s22;s5s23s24;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s6;s7;s16;s16;s21;s22;s20;s20;s23;s24;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31042.inp" -scrdir="/scratch/" chk=000259601-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259601 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 16 14 14 14 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 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 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 0 2 2 2 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| 0.000213 0.000057 0.067845 0.024384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.053821e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2323.6562093731 300 700 300 94 94 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 0 326.1989999999998 AuxInfo=1/0/N:14,15,21,22,23,24,9,16,20,11,17,25,10,13,18,12,19,8,6,7,5,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,22.1,23.1,25.1/rA:50O1OO1O1ONNNCCCC3CCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s9;s1s7s10;s7;s11;s11;s13;s16;s3s6;s2s4s13;s8s18;s17;s17;s21;s22;s5s23s24;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s6;s7;s16;s16;s21;s22;s20;s20;s23;s24;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.952513 0.000000 4.576771 4.821216 0.000000 4.887990 2.317917 5.936830 0.000000 6.696354 8.983994 6.461389 8.594644 0.000000 3.387568 5.471823 2.322147 6.700823 5.880952 0.000000 2.334988 2.692861 2.857391 3.679710 6.547773 3.030665 0.000000 6.322915 7.298543 2.915402 7.762476 4.703089 3.697220 4.989001 0.000000 2.861129 5.453908 4.301455 7.105874 7.713222 2.493669 3.775120 6.189228 0.000000 2.490461 4.474068 2.861585 6.015087 6.928538 1.484992 2.452750 4.982611 1.538899 0.000000 4.408508 6.633247 4.789361 8.443577 8.531954 3.088089 5.032990 6.523581 1.551360 2.606587 0.000000 1.271018 3.488318 3.347571 4.699059 6.581247 2.481856 1.378355 5.372487 2.557904 1.556366 3.971870 0.000000 2.848725 2.448976 4.019020 2.470493 6.613043 4.350476 1.458393 5.759054 5.022327 3.837724 6.387674 2.475080 0.000000 5.198696 7.754108 6.314084 9.557217 9.411119 4.447108 6.292463 7.881733 2.531198 3.939522 1.547439 5.085164 7.548235 0.000000 5.190388 6.464978 4.783141 8.510474 9.579375 3.777882 5.319244 6.899207 2.572460 3.142640 1.547735 4.528642 6.714159 2.544885 0.000000 4.041593 3.673100 4.182103 2.909773 5.780457 4.862081 2.515742 5.201020 6.111943 4.795158 7.394251 3.616269 1.556019 8.629143 7.771798 0.000000 4.138668 4.957353 4.142804 4.385319 4.256655 4.441774 3.049963 4.370924 6.024061 4.771636 7.242587 3.783984 2.596524 8.432598 7.851005 1.524354 0.000000 4.324962 5.577677 1.279672 6.641821 5.707784 1.375930 3.201425 2.530562 3.765423 2.512413 4.188354 3.239550 4.426059 5.637099 4.536633 4.592025 4.167269 0.000000 3.842191 1.395349 4.888539 1.251469 8.076505 5.534257 2.506628 6.936686 5.885278 4.782410 7.199652 3.516144 1.535459 8.338354 7.268446 2.517653 3.912684 5.555439 0.000000 5.536606 7.006179 2.469721 7.821445 5.029017 2.488539 4.554170 1.466936 4.926946 3.896027 5.129567 4.595196 5.600368 6.451543 5.600988 5.425639 4.648728 1.547134 6.829803 0.000000 3.509124 5.465514 4.621732 5.104699 3.702152 4.163904 3.296172 4.769393 5.475680 4.494055 6.750952 3.497175 3.045995 7.761017 7.607155 2.588665 1.420998 4.283468 4.517795 4.723138 0.000000 5.426294 6.038992 4.383286 5.388579 3.752676 5.011179 4.142046 3.770699 6.968988 5.651947 8.020311 4.929886 3.845582 9.276413 8.587465 2.537585 1.417365 4.408461 5.023639 4.467582 2.430542 0.000000 4.439891 6.826048 5.251626 6.499200 2.403349 4.518575 4.485035 4.665430 5.993311 5.171605 7.111595 4.473966 4.432306 8.021276 8.129661 3.880970 2.467161 4.635769 5.920541 4.647992 1.409410 2.815024 0.000000 6.085979 7.302624 5.047424 6.731459 2.481233 5.320542 5.149812 3.633899 7.397301 6.217139 8.339491 5.678785 5.025865 9.509951 9.065285 3.853159 2.472413 4.758029 6.323686 4.390687 2.823607 1.413660 2.450539 0.000000 5.663884 7.638282 5.443301 7.203543 1.406342 5.088275 5.286608 4.119882 6.948584 5.997447 7.908823 5.479746 5.257979 8.912427 8.845262 4.375149 2.851786 4.860277 6.697828 4.479621 2.443197 2.442054 1.413597 1.415996 0.000000 2.786110 5.067707 4.933754 6.844213 8.513357 3.427317 3.914832 7.086818 1.106803 2.150349 2.183925 2.711924 5.023594 2.793998 2.808367 6.309734 6.442953 4.613845 5.651796 5.898115 5.927780 7.520345 6.608150 8.082784 7.665809 0.000000 2.703020 6.006164 4.857923 7.399182 7.170833 2.749062 4.120357 6.335864 1.108389 2.166985 2.196564 2.788099 5.208575 2.708390 3.528796 6.207053 5.919696 4.120564 6.234040 5.080146 5.130625 6.885080 5.478695 7.164136 6.519912 1.761603 0.000000 3.256626 4.137275 2.540993 5.933067 7.694255 2.085255 2.586882 5.119017 2.192083 1.105827 2.847709 2.164206 4.019352 4.293456 2.792171 5.003235 5.215865 2.627889 4.688752 4.120502 5.207011 6.017173 5.990195 6.717333 6.699635 2.540836 3.095570 0.000000 4.831111 7.165894 4.518084 8.840471 7.949106 2.731304 5.254140 5.824959 2.177600 2.829532 1.111056 4.289344 6.640476 2.164876 2.163813 7.447270 7.107267 3.716127 7.602017 4.378328 6.616874 7.717937 6.798605 7.886421 7.443802 3.092452 2.558348 3.144808 0.000000 2.318828 2.994030 4.793931 2.861372 6.541049 4.620238 2.058641 6.374071 4.943906 4.018676 6.426108 2.482439 1.110517 7.413506 6.941644 2.195028 2.873311 4.965774 2.117922 6.098190 2.841572 4.267900 4.202584 5.285750 5.254074 4.864182 4.935178 4.427412 6.740322 0.000000 5.113799 8.145727 6.653690 9.762734 8.911159 4.548553 6.480136 7.925423 2.773611 4.203157 2.207302 5.189768 7.650854 1.106241 3.518025 8.660726 8.313747 5.823347 8.573724 6.500213 7.482103 9.158115 7.597898 9.268460 8.524930 3.149439 2.485672 4.796782 2.523572 7.393538 0.000000 6.261848 8.648843 6.885655 10.519669 10.097449 5.132253 7.199031 8.330984 3.505760 4.787388 2.202424 6.056712 8.510205 1.105560 2.787424 9.547004 9.319675 6.200443 9.286820 6.876401 8.686524 10.075622 8.876455 10.253706 9.675547 3.812441 3.737731 5.012987 2.515218 8.440197 1.789029 0.000000 5.202573 7.555498 6.820410 9.430787 10.107847 5.074769 6.439258 8.651910 2.798769 4.268329 2.197524 5.218839 7.610940 1.107105 2.815749 8.832051 8.791415 6.286286 8.241468 7.262532 8.131905 9.752071 8.527450 10.099747 9.520992 2.605548 3.052708 4.541450 3.094915 7.416261 1.786828 1.787445 0.000000 5.157507 5.963509 3.894315 7.983414 9.230357 3.369053 4.802191 6.146262 2.880552 2.867165 2.216900 4.266478 6.226244 3.521395 1.105314 7.176103 7.307545 3.836385 6.752516 4.954086 7.245302 7.947884 7.824741 8.489463 8.426578 3.226408 3.906857 2.221089 2.508402 6.617542 4.388054 3.788872 3.855510 0.000000 6.254187 7.509820 5.541205 9.579628 10.285305 4.587361 6.374209 7.445809 3.531623 4.164300 2.196710 5.601963 7.786774 2.753770 1.105546 8.793951 8.816752 5.249421 8.340410 6.122351 8.567495 9.470910 8.997140 9.872360 9.641953 3.805725 4.368376 3.812876 2.529843 8.032731 3.777680 2.536644 3.110728 1.781614 0.000000 5.154965 6.120930 5.335458 8.276030 10.238932 4.444977 5.405726 7.700486 2.812800 3.477338 2.197049 4.613330 6.703141 2.839818 1.107235 7.915277 8.169018 5.248068 7.063515 6.461262 7.938823 9.030491 8.597079 9.626826 9.419835 2.594672 3.805508 3.052788 3.093301 6.880116 3.856453 3.194721 2.660928 1.789818 1.787316 0.000000 3.635176 6.301369 3.228412 7.408700 5.460457 1.022946 3.781284 3.920630 2.634986 2.156292 3.121549 3.035533 4.980286 4.246008 4.143718 5.417490 4.760554 2.079713 6.272525 2.623346 4.214185 5.284640 4.278731 5.348312 4.869695 3.679081 2.512189 2.962886 2.578602 5.075389 4.120763 4.912382 4.993674 3.949946 4.848440 4.878744 0.000000 3.232384 3.013299 1.958526 4.118115 6.667759 2.836214 1.034612 4.356479 4.016804 2.524750 5.031934 2.070922 2.175459 6.433444 5.122639 2.809785 3.295725 2.617167 2.991229 3.995920 3.792699 4.090126 4.859598 5.103327 5.426560 4.291165 4.518805 2.338519 5.133994 3.004683 6.723992 7.233534 6.672963 4.421397 6.110127 5.320214 3.739743 0.000000 4.784567 3.721119 3.846009 3.087281 6.233322 5.050491 2.825268 4.906027 6.503746 5.065272 7.650999 4.113070 2.182035 8.994925 7.846389 1.107404 2.159885 4.507335 2.745709 5.304477 3.443857 2.643516 4.605665 4.044015 4.844164 6.737173 6.746975 5.060665 7.657651 3.099986 9.131046 9.844053 9.230873 7.120682 8.823373 8.022197 5.727754 2.726361 0.000000 4.666564 4.005358 5.274806 2.560710 6.237467 5.915683 3.429341 6.180276 7.002713 5.766291 8.352798 4.460614 2.154917 9.524744 8.744468 1.106963 2.176778 5.694760 2.655667 6.485617 3.111295 3.057105 4.364907 4.331557 4.858534 7.103535 7.041541 5.989255 8.459484 2.492729 9.521107 10.480579 9.660610 8.182581 9.789068 8.813427 6.425311 3.827822 1.767799 0.000000 2.646325 5.029688 4.908084 4.814496 4.558403 4.157592 3.027964 5.540036 4.956178 4.157178 6.355925 2.960882 2.741349 7.250251 7.253750 2.827319 2.191177 4.574861 4.164182 5.260758 1.096057 3.434083 2.155845 3.919313 3.424569 5.257148 4.556087 4.941291 6.381909 2.184840 6.955704 8.243156 7.502707 7.009010 8.258660 7.465822 4.206440 3.774605 3.821740 3.264034 0.000000 6.132769 6.077476 4.502746 5.319327 4.643223 5.591411 4.512828 3.941892 7.606517 6.190671 8.604659 5.508086 4.155154 9.943719 9.005386 2.724709 2.176496 4.789781 5.080149 4.857405 3.428127 1.096929 3.911917 2.168468 3.431307 8.121884 7.650862 6.379231 8.312651 4.775513 9.920367 10.711390 10.402624 8.263668 9.872842 9.429757 5.998957 4.289320 2.405424 3.148954 4.348960 0.000000 5.434412 7.490399 3.331258 8.211760 4.330627 2.587674 4.882746 2.107631 4.874506 4.063727 5.119980 4.699773 5.865309 6.272503 5.873376 5.695818 4.700889 2.188593 7.225532 1.106873 4.468045 4.570565 4.117995 4.233924 3.989312 5.904694 4.788264 4.549080 4.304456 6.177920 6.136193 6.723255 7.136295 5.408791 6.388624 6.749847 2.289013 4.535349 5.769406 6.706628 4.989047 5.166315 0.000000 6.302227 7.672440 2.946216 8.679242 5.930309 3.002860 5.350939 2.104072 5.219752 4.353790 5.091104 5.317780 6.506368 6.383887 5.409177 6.422388 5.731595 2.158729 7.647173 1.107519 5.811319 5.522863 5.711003 5.418979 5.512415 6.219238 5.474141 4.427575 4.227233 7.036527 6.522420 6.636096 7.262110 4.748134 5.744975 6.366778 3.111940 4.707945 6.222500 7.499523 6.296360 5.826501 1.777397 0.000000 4.511236 7.416926 5.930940 7.199086 2.596516 4.789667 5.066315 5.380008 5.951707 5.396608 7.045827 4.770616 5.093147 7.767450 8.219242 4.772465 3.462787 5.158853 6.581564 5.149258 2.186567 3.909010 1.094084 3.434576 2.165998 6.566134 5.259306 6.338005 6.738704 4.675582 7.209645 8.624656 8.275554 8.055846 9.054514 8.684273 4.347243 5.539078 5.576613 5.214956 2.494310 5.005856 4.437140 6.140330 0.000000 7.140417 8.167878 5.605950 7.551114 2.750747 6.079196 6.076054 3.722969 8.290622 7.085161 9.126768 6.660966 5.979143 10.326576 9.800919 4.719931 3.462729 5.355301 7.200882 4.742171 3.921568 2.182838 3.448641 1.098012 2.188379 9.025271 8.089872 7.516049 8.590456 6.319948 10.099351 11.007220 10.972653 9.170263 10.548457 10.422031 6.100813 5.907099 4.728781 5.150948 5.017311 2.496452 4.640303 5.662308 4.343355 0.000000 4.843275 0.996554 5.678850 2.383297 9.888723 6.438485 3.684703 8.174461 6.311857 5.405599 7.443008 4.459475 3.305800 8.517439 7.159524 4.395001 5.777582 6.509804 1.956931 7.934565 6.347915 6.819042 7.730005 8.129942 8.525185 5.831115 6.895016 4.994841 8.030762 3.789638 8.956010 9.392739 8.236029 6.664753 8.173309 6.715900 7.281579 3.946015 4.363434 4.551608 5.905195 6.764898 8.456986 8.572317 8.331350 8.965205 0.000000 6.712251 7.133503 2.724367 7.648815 5.598960 4.106901 5.086899 1.026871 6.540156 5.240009 6.826127 5.647535 5.852000 8.264406 6.977682 5.289031 4.713923 2.775396 6.854831 2.080911 5.342907 4.089739 5.437382 4.206267 4.911058 7.368366 6.840154 5.161485 6.190283 6.610262 8.432906 8.681684 8.986743 6.107472 7.504268 7.739450 4.530348 4.298962 4.788964 6.264548 6.086939 3.998749 2.981302 2.429800 6.229748 4.222388 7.943242 0.000000 5.987855 6.995310 3.156694 7.187704 3.958429 3.859372 4.665070 1.028197 6.313587 5.050598 6.871916 5.142721 5.215293 8.205647 7.353120 4.472369 3.503243 2.829509 6.453175 2.089058 3.960132 2.784308 3.850513 2.620040 3.224691 7.153430 6.361045 5.299282 6.260152 5.781670 8.172966 8.764174 8.917060 6.637532 8.006487 8.073464 4.059565 4.166549 4.260193 5.383598 4.834244 3.043151 2.426189 2.983576 4.671321 2.789644 7.872760 1.688390 0.000000 7.512327 9.542905 6.767719 9.096602 0.989367 6.436412 7.138790 4.662025 8.436422 7.571221 9.178629 7.288820 7.202000 10.118849 10.151975 6.231740 4.732863 6.078624 8.622197 5.222714 4.426215 3.947117 3.245268 2.546455 1.987857 9.271355 7.961937 8.256099 8.532253 7.240661 9.660772 10.753420 10.857258 9.731960 10.818243 10.857564 6.068185 7.145998 6.545112 6.678599 5.369061 4.665839 4.615430 6.055437 3.568788 2.394167 10.429906 5.505367 3.944119 0.000000 C17H25N3O5 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 0 326.1989999999998 AuxInfo=1/0/N:14,15,21,22,23,24,9,16,20,11,17,25,10,13,18,12,19,8,6,7,5,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,22.1,23.1,25.1/rA:50O1OO1O1ONNNCCCC3CCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s9;s9;s1s7s10;s7;s11;s11;s13;s16;s3s6;s2s4s13;s8s18;s17;s17;s21;s22;s5s23s24;s9;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s6;s7;s16;s16;s21;s22;s20;s20;s23;s24;s2;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2258052 0.1645632 0.1196018 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= 17294 LenP2D= 52957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.79D-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= 283 283 284 285 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1201.10846532154 -1200.89235521261 0.216110108932 -1201.45359779227 -0.561242579663 -1201.40705177220 0.046546020073 -1201.64227561677 -0.235223844568 -1201.71316317934 -0.070887562577 -1201.71597175071 -0.002808571370 -1201.71671035543 -0.000738604717 -1201.71678458147 -0.000074226043 -1201.71678959342 -0.000005011951 -1201.71662948804 0.000160105389 -1201.71663222206 -0.000002734026 -1201.71663063847 0.000001583593 -1201.71663438906 -0.000003750596 -1201.71663449443 -0.000000105367 -1201.71663449878 -0.000000004347 -1201.71663449910 -0.000000000326 -1201.71663449910 0.000000000000 -1201.71663449907 0.000000000035 -1201.71663450 19 1.195979322227e+03 -7.454036332832e+03 2.732684166733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 402653184 MDV= 402467375 LenX= 402467375 LenY= 402376934 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= 402652380 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= 750000000 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= 1.94D-14 1.00D-09 XBig12= 3.38D+02 8.58D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.46D+02 4.48D+00. 150 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 3.92D-01 6.31D-02. 150 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.72D-04 1.12D-03. 91 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.29D-08 1.41D-05. 7 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.61D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.67D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 701 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.164 14.350 236.296 -21.102 10.433 190.555 340.072 23.458 412.705 -63.866 42.135 401.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10465.800S 2018-02-20T23:45:28.000+01:00 -18.81964 -18.79913 -18.77433 -18.74957 -18.73831 -14.04579 -14.02360 -13.97758 -10.04496 -10.00965 -10.00142 -9.97560 -9.96520 -9.95674 -9.94199 -9.92016 -9.91880 -9.91663 -9.91583 -9.91100 -9.91033 -9.91014 -9.90218 -9.88575 -9.88568 -1.02664 -0.97652 -0.96168 -0.94878 -0.94487 -0.86141 -0.85146 -0.80720 -0.78630 -0.74298 -0.72962 -0.69568 -0.68709 -0.67747 -0.63311 -0.62063 -0.61735 -0.59514 -0.57491 -0.55511 -0.55043 -0.54102 -0.53464 -0.51262 -0.50046 -0.49137 -0.46488 -0.45878 -0.44896 -0.43989 -0.43723 -0.43238 -0.42140 -0.41764 -0.41510 -0.39823 -0.39543 -0.39046 -0.38680 -0.38043 -0.37687 -0.37434 -0.37335 -0.35937 -0.35856 -0.35021 -0.34646 -0.34366 -0.34040 -0.33835 -0.33460 -0.32646 -0.32131 -0.31974 -0.31371 -0.29939 -0.29189 -0.28922 -0.28859 -0.28553 -0.28272 -0.25161 -0.24522 -0.23677 -0.22585 -0.21499 -0.20564 -0.20059 -0.18548 -0.06056 -0.04984 -0.04448 -0.03342 -0.02732 0.02654 0.03083 0.04343 0.06192 0.07338 0.08109 0.08843 0.09155 0.09886 0.10112 0.10703 0.11141 0.11499 0.12085 0.12235 0.12802 0.13210 0.13503 0.13937 0.14117 0.14912 0.15005 0.15102 0.15574 0.16041 0.16364 0.16753 0.17119 0.17554 0.18250 0.18562 0.19196 0.19498 0.19970 0.20343 0.20883 0.21302 0.21522 0.22128 0.22946 0.23380 0.23654 0.24889 0.25269 0.26365 0.26666 0.27083 0.27775 0.28022 0.29475 0.29928 0.30119 0.30671 0.30845 0.31407 0.32074 0.32366 0.32890 0.33349 0.33951 0.34315 0.34513 0.35001 0.35775 0.36214 0.36482 0.36548 0.37745 0.38313 0.38374 0.38908 0.40076 0.40768 0.41347 0.42081 0.42376 0.42771 0.43456 0.44280 0.45435 0.45979 0.46916 0.47265 0.47807 0.48071 0.48304 0.49641 0.50628 0.50803 0.51122 0.51668 0.52069 0.53007 0.54964 0.56413 0.56612 0.57161 0.59081 0.59593 0.60653 0.61318 0.62676 0.63763 0.64398 0.65143 0.66756 0.67653 0.68777 0.69308 0.69600 0.71744 0.72041 0.73202 0.74605 0.75760 0.77576 0.78120 0.78443 0.79479 0.82463 0.83529 0.84490 0.84841 0.85531 0.86412 0.87029 0.87620 0.91179 0.92018 0.92317 0.93796 0.94312 0.95621 0.95892 0.96699 0.98176 0.99124 0.99659 1.01356 1.02154 1.02822 1.03560 1.04406 1.04994 1.06057 1.07565 1.08943 1.10001 1.10823 1.11266 1.12518 1.13546 1.14549 1.15704 1.17484 1.19833 1.20913 1.22950 1.24814 1.25606 1.27516 1.29206 1.32614 1.33899 1.35730 1.38503 1.41541 1.44964 1.47485 1.50299 1.57581 1.60698 1.68870 1.70034 1.72741 1.76617 22.30112 22.39049 22.42510 22.46946 22.51900 22.53220 22.57217 22.58930 22.59440 22.61281 22.63027 22.63512 22.66461 22.67724 22.68344 22.70503 22.77466 31.46903 31.49549 31.54995 41.44402 41.51153 41.52700 41.55561 41.58317 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 O N N N 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 -0.278130 -0.394166 -0.323937 -0.230488 -0.431554 -0.375044 -0.372732 -0.542794 -0.476170 -0.235726 -0.000645 0.260768 -0.151594 -0.714428 -0.721260 -0.579864 0.537877 0.274190 0.142918 -0.520282 -0.369846 -0.412175 -0.397854 -0.412290 0.275482 0.229790 0.224808 0.288712 0.192394 0.282251 0.214032 0.215520 0.210835 0.226616 0.215145 0.209812 0.308898 0.352844 0.221593 0.265481 0.263689 0.239723 0.219088 0.246523 0.257499 0.233133 0.383843 0.285889 0.305164 0.356464 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 O N N N C C C C C C C C C C C C C C C C C -0.278130 -0.010323 -0.323937 -0.230488 -0.075090 -0.066146 -0.019889 0.048259 -0.021572 0.052986 0.191749 0.260768 0.130658 -0.074042 -0.069687 -0.092790 0.537877 0.274190 0.142918 -0.054671 -0.106157 -0.172452 -0.140355 -0.179157 0.275482 0.00000 3.88314755e-01 -9.45498924e-01 7.07025058e-01 2.21163755e+02 1.43499909e+01 2.36296381e+02 -2.11016141e+01 1.04333265e+01 1.90555260e+02 -15.2859 -10.5885 -4.6017 -0.0009 -0.0007 0.0005 8.0380 14.6106 17.0247 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 -11.4887 13.8764 15.1164 19.4919 33.0010 44.3967 50.2067 67.0384 71.2911 78.3540 87.1825 90.5088 103.3140 131.1575 159.4233 176.8882 184.8574 202.3433 223.3403 237.7001 244.9791 263.0410 276.0045 288.0678 301.4953 316.9309 327.2921 349.0937 360.4614 383.3477 398.6792 410.4075 411.3066 416.1936 430.0413 480.5120 493.7075 511.2284 544.1096 561.5210 575.4995 584.6366 621.5910 637.1794 664.8813 683.4189 685.7920 704.4616 754.1261 757.7465 762.0023 802.1566 804.3312 818.9675 823.8981 829.6917 840.5633 880.6369 883.0483 894.5707 910.1824 914.1808 936.8214 943.7619 954.5915 961.9767 970.3582 998.0405 1005.4296 1038.0506 1080.5299 1090.6637 1110.8972 1122.3484 1128.4502 1140.3383 1143.7029 1146.1553 1161.7748 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