Gaussian 09 GINC-KIMIK2076 CBGUSER 000072415 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.15809999999988 0 1 AuxInfo=1/0/N:15,19,17,11,7,14,9,18,12,8,16,10,5,13,6,4,1,3,2/CRV:6.3,12.3/rA:43OOOOCCCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;s7;s5;s6;s8s10;s1s6;s1s4s9;s10;s8;s14;s13;s3s16;s16;s5;s7;s7;s8;s9;s9;s11;s11;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10320.inp" -scrdir="/scratch/" chk=000072415.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000072415 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 12 13 3 6 18 13 40 6 7 9 20 10 12 8 21 22 11 15 23 13 24 25 11 14 26 27 28 29 17 16 30 31 32 33 18 19 34 35 36 37 38 39 41 42 43 1.4301 1.4298 1.458 1.4497 1.4277 1.427 0.9717 1.5518 1.5402 1.5423 1.0994 1.535 1.5407 1.5344 1.0944 1.0974 1.5335 1.5285 1.0985 1.5385 1.0984 1.0971 1.5134 1.3495 1.0974 1.0973 1.0957 1.0965 1.5308 1.5079 1.0882 1.0951 1.0953 1.095 1.5364 1.5298 1.0985 1.0951 1.0964 1.0953 1.0959 1.0959 1.0957 1.0959 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 2 13 6 6 6 7 7 9 2 2 2 5 5 10 5 5 5 8 8 21 7 7 7 11 11 15 5 5 5 13 13 24 6 6 11 8 8 8 10 10 26 1 1 1 6 6 28 1 1 1 4 4 9 10 10 16 8 8 8 31 31 32 14 14 14 18 18 19 13 13 13 35 35 36 3 3 3 16 16 38 16 16 16 41 41 42 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 6 18 40 7 9 20 9 20 20 5 10 12 10 12 12 8 21 22 21 22 22 11 15 23 15 23 23 13 24 25 24 25 25 11 14 14 10 26 27 26 27 27 6 28 29 28 29 29 4 9 17 9 17 17 16 30 30 31 32 33 32 33 33 18 19 34 19 34 34 35 36 37 36 37 37 16 38 39 38 39 39 41 42 43 42 43 43 114.2961 107.307 106.4819 108.4874 113.0472 110.4167 108.911 111.9697 106.081 106.0353 108.6242 112.3442 104.1897 112.1758 109.6072 109.5815 111.438 111.2092 109.1842 108.8431 109.5217 106.5135 110.2558 110.5235 108.664 110.5306 108.941 107.858 113.8349 107.0327 109.6561 108.7019 110.3818 106.9478 115.5873 124.9608 119.4464 111.3409 109.0228 110.2304 110.9984 108.9569 106.1638 111.2562 109.1053 105.9989 113.0207 110.0262 107.1141 111.8904 110.7677 106.9897 109.5599 108.012 109.5305 124.8169 118.6243 116.5535 110.7555 111.3711 110.7612 108.0141 107.7893 108.0129 111.4105 111.6962 107.4259 110.2504 109.2364 106.6394 111.3398 110.5548 111.3893 107.27 109.2315 106.8699 113.4394 108.2155 106.6778 110.3256 110.6297 107.2984 110.9452 111.4982 110.676 107.862 107.7363 107.9738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 13 13 13 12 12 12 6 3 3 3 2 2 2 40 40 40 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 2 2 5 5 12 12 2 2 2 5 5 5 10 10 10 5 5 5 21 21 21 22 22 22 7 7 7 15 15 15 23 23 23 7 7 7 11 11 11 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 14 14 14 6 6 11 11 1 1 1 4 4 4 9 9 9 10 10 10 30 30 30 14 14 14 19 19 19 34 34 34 14 14 14 18 18 18 34 34 34 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 13 13 13 3 6 6 6 18 18 18 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 28 29 4 9 17 18 5 10 12 16 38 39 1 9 17 2 10 12 2 10 12 2 10 12 8 21 22 8 21 22 8 21 22 13 24 25 13 24 25 13 24 25 11 14 11 14 11 14 1 28 29 1 28 29 1 28 29 11 15 23 11 15 23 11 15 23 10 26 27 10 26 27 10 26 27 31 32 33 31 32 33 31 32 33 1 4 17 1 4 17 1 4 17 8 26 27 8 26 27 16 30 16 30 35 36 37 35 36 37 35 36 37 18 19 34 18 19 34 3 38 39 3 38 39 3 38 39 41 42 43 41 42 43 41 42 43 62.0828 -63.2844 -178.3272 65.7071 -56.8575 -176.1797 -108.7778 -68.5049 56.1869 174.7213 41.3663 -81.4021 163.4237 81.7859 -154.964 -35.716 170.3732 45.582 -76.3825 -63.3147 171.8941 49.9296 52.7308 -72.0605 165.975 -53.1924 68.4469 -174.3054 -178.6725 -57.0332 60.2145 66.0957 -172.2651 -55.0174 -47.481 72.649 -171.6825 79.432 -160.4379 -44.7694 -165.3082 -45.1782 70.4903 -168.129 11.0065 -45.4181 133.7175 76.5611 -104.3033 59.0269 -177.8204 -58.1383 -57.0615 66.0913 -174.2267 179.4345 -57.4128 62.2692 58.4103 -179.089 -60.9205 -64.5923 57.9084 176.077 179.3262 -58.1731 59.9954 -56.9251 -179.7212 64.1185 -179.4216 57.7823 -58.3781 62.2372 -60.5589 -176.7192 178.4305 -61.3422 58.8874 -59.2297 60.9977 -178.7727 59.7703 179.9977 -59.7727 49.5098 -74.4006 167.2911 -69.6752 166.4144 48.1061 173.3193 49.409 -68.8994 51.486 173.1407 -70.2997 -127.7004 -6.0457 110.5138 1.1543 -179.7251 -179.741 -0.6204 -178.4502 -59.3135 59.3541 -57.8343 61.3025 179.9701 61.4324 -179.4309 -60.7633 -61.0051 175.2059 58.5977 119.8578 -3.9312 -120.5394 44.2788 165.8747 -75.5528 168.8834 -69.5207 49.0518 -74.2446 47.3514 165.9238 -58.206 62.0422 -177.7504 177.3535 -62.3983 57.8091 58.8783 179.1264 -60.6662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12185 LenP2D= 39434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.97D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00369 0.00389 0.00507 0.00544 0.00597 0.00654 0.00674 0.00815 0.01077 0.01190 0.01508 0.01739 0.02263 0.02606 0.03129 0.03471 0.03600 0.03898 0.04044 0.04344 0.04470 0.04556 0.04814 0.04839 0.04932 0.05018 0.05112 0.05229 0.05478 0.05482 0.05538 0.05556 0.05569 0.05582 0.05612 0.05656 0.05830 0.05925 0.06076 0.06158 0.06361 0.06782 0.07668 0.08274 0.08636 0.08712 0.09257 0.09297 0.09629 0.10543 0.11008 0.11768 0.11982 0.12466 0.12537 0.13989 0.14968 0.15326 0.15477 0.15810 0.15937 0.16000 0.16000 0.16000 0.16000 0.16002 0.16022 0.16059 0.16091 0.16190 0.17065 0.17737 0.18234 0.19238 0.20430 0.21391 0.21914 0.23739 0.25214 0.26941 0.27148 0.27733 0.28097 0.28253 0.28567 0.28753 0.29448 0.29485 0.29826 0.30021 0.30590 0.32159 0.33803 0.33862 0.33869 0.33894 0.33973 0.33979 0.34010 0.34033 0.34073 0.34120 0.34146 0.34164 0.34175 0.34188 0.34199 0.34213 0.34225 0.34238 0.34250 0.34280 0.34702 0.34996 0.35873 0.36965 0.38211 0.40033 0.40486 0.41856 0.53107 0.54582 RFO step: Lambda=-6.35657059D-07. 1 2 0.00085547 0.00000060 0.00000064 0.00000046 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 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.77647 2.78423 2.89698 2.83587 2.79346 2.78911 1.87569 2.95125 2.92909 2.93178 2.09410 2.89717 2.93381 2.91940 2.08999 2.09461 2.93474 2.91492 2.09984 2.91202 2.08665 2.08883 2.88065 2.57750 2.09086 2.10179 2.09297 2.08234 2.89365 2.88162 2.08059 2.09065 2.09238 2.08985 2.92584 2.92234 2.09069 2.08466 2.08955 2.08292 2.09500 2.09525 2.08779 2.09162 2.08980 1.99497 1.86051 1.85072 1.87675 1.97186 1.91666 1.83754 1.97918 1.87674 1.87313 1.89456 1.95781 1.78184 1.96254 1.93849 1.92070 1.96120 1.92166 1.88734 1.91968 1.91757 1.85299 1.89910 1.94957 1.89475 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0.92451 -1.25189 2.87041 -0.92255 1.22391 -3.04193 -3.11761 -0.97115 1.04619 1.09761 -3.03911 -1.02177 -0.85999 1.22648 -2.99782 1.36423 -2.83248 -0.77360 -2.84890 -0.76243 1.29646 -2.94184 0.18431 -0.80074 2.32541 1.36996 -1.78707 1.08823 -3.05137 -0.95848 -0.92841 1.21518 -2.97512 -3.11292 -0.96933 1.12355 1.00696 -3.12498 -1.03439 -1.14046 1.01079 3.10138 3.10895 -1.02299 1.06760 -0.99587 -3.13088 1.12840 3.13165 0.99664 -1.02726 1.05475 -1.08026 -3.10416 3.12085 -1.06588 1.02171 -1.03562 1.06084 -3.13476 1.03139 3.12785 -1.06775 0.87198 -1.21804 2.92568 -1.23116 2.96200 0.82253 3.02254 0.93252 -1.20695 0.91958 3.06366 -1.17340 -2.20727 -0.06319 1.98294 -0.00339 -3.12707 3.12198 -0.00170 -3.09781 -0.99856 1.07799 -1.04545 1.05380 3.13035 1.05996 -3.12397 -1.04743 -1.04575 3.08897 1.00383 2.07814 -0.07032 -2.15546 0.73269 2.88810 -1.26986 2.90020 -1.22758 0.89765 -1.33953 0.81588 2.94111 -1.06852 1.02260 3.12381 3.04389 -1.14819 0.95303 1.02037 3.11148 -1.07049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000033 0.003171 0.000856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.920875e-07 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 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 12 13 3 6 18 13 40 6 7 9 20 10 12 8 21 22 11 15 23 13 24 25 11 14 26 27 28 29 17 16 30 31 32 33 18 19 34 35 36 37 38 39 41 42 43 1.4692 1.4733 1.533 1.5007 1.4782 1.4759 0.9926 1.5617 1.55 1.5514 1.1082 1.5331 1.5525 1.5449 1.106 1.1084 1.553 1.5425 1.1112 1.541 1.1042 1.1054 1.5244 1.364 1.1064 1.1122 1.1075 1.1019 1.5313 1.5249 1.101 1.1063 1.1072 1.1059 1.5483 1.5464 1.1063 1.1032 1.1057 1.1022 1.1086 1.1088 1.1048 1.1068 1.1059 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 3 2 13 6 6 6 7 7 9 2 2 2 5 5 10 5 5 5 8 8 21 7 7 7 11 11 15 5 5 5 13 13 24 6 6 11 8 8 8 10 10 26 1 1 1 6 6 28 1 1 1 4 4 9 10 10 16 8 8 8 31 31 32 14 14 14 18 18 19 13 13 13 35 35 36 3 3 3 16 16 38 16 16 16 41 41 42 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 6 18 40 7 9 20 9 20 20 5 10 12 10 12 12 8 21 22 21 22 22 11 15 23 15 23 23 13 24 25 24 25 25 11 14 14 10 26 27 26 27 27 6 28 29 28 29 29 4 9 17 9 17 17 16 30 30 31 32 33 32 33 33 18 19 34 19 34 34 35 36 37 36 37 37 16 38 39 38 39 39 41 42 43 42 43 43 114.3036 106.5994 106.0383 107.5297 112.9791 109.8163 105.2835 113.3987 107.5294 107.3223 108.5505 112.1745 102.0922 112.4453 111.0673 110.0478 112.3688 110.103 108.1368 109.9897 109.8685 106.1687 108.8103 111.7019 108.561 111.274 107.7154 108.6612 115.1315 108.4972 109.7118 106.7633 108.3552 108.1482 115.0192 124.5536 120.4216 112.0579 110.3989 107.4837 109.4867 110.5964 106.6633 113.6968 110.0332 104.793 108.5591 110.1421 109.5351 109.3446 111.6127 104.4181 107.2616 110.7198 113.4714 127.8903 116.7467 115.3561 111.4536 110.8274 111.0683 107.8481 107.837 107.6444 111.8299 111.5176 108.7675 109.5696 106.5725 108.4003 110.1236 110.1718 110.4378 109.0274 109.246 107.7854 113.1482 109.9351 102.3704 110.13 111.4695 109.5246 110.6448 111.0558 111.4327 107.909 107.6982 107.951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 13 13 13 12 12 12 6 3 3 3 2 2 2 40 40 40 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 2 2 5 5 12 12 2 2 2 5 5 5 10 10 10 5 5 5 21 21 21 22 22 22 7 7 7 15 15 15 23 23 23 7 7 7 11 11 11 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 14 14 14 6 6 11 11 1 1 1 4 4 4 9 9 9 10 10 10 30 30 30 14 14 14 19 19 19 34 34 34 14 14 14 18 18 18 34 34 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 13 13 13 3 6 6 6 18 18 18 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 28 29 4 9 17 18 5 10 12 16 38 39 1 9 17 2 10 12 2 10 12 2 10 12 8 21 22 8 21 22 8 21 22 13 24 25 13 24 25 13 24 25 11 14 11 14 11 14 1 28 29 1 28 29 1 28 29 11 15 23 11 15 23 11 15 23 10 26 27 10 26 27 10 26 27 31 32 33 31 32 33 31 32 33 1 4 17 1 4 17 1 4 17 8 26 27 8 26 27 16 30 16 30 35 36 37 35 36 37 35 36 37 18 19 34 18 19 34 3 38 39 3 38 39 3 38 39 41 42 43 41 42 43 41 42 54.8279 -67.1783 175.1495 66.8605 -51.6527 -174.6226 -108.3944 -68.4902 56.376 174.1445 41.4033 -82.1837 161.4882 62.8299 -175.9807 -51.6857 170.0194 45.3132 -78.5077 -62.2964 172.9974 49.1765 52.9529 -71.7533 164.4258 -52.8343 70.1408 -174.2694 -178.6167 -55.6416 59.9482 62.9001 -174.1249 -58.5351 -49.2798 70.2494 -171.7975 78.1707 -162.3001 -44.347 -163.2265 -43.6973 74.2558 -168.5738 10.5702 -45.885 133.259 78.5006 -102.3554 62.3603 -174.8206 -54.8967 -53.183 69.6362 -170.44 -178.3604 -55.5413 64.3826 57.7264 -179.0363 -59.2403 -65.3122 57.925 177.721 178.1666 -58.5962 61.1999 -57.1248 -179.4483 64.5827 179.3822 57.0587 -58.9104 60.3801 -61.9434 -177.9124 178.8132 -61.0658 58.5432 -59.3587 60.7623 -179.6287 59.0762 179.1971 -61.1938 50.0072 -69.7423 167.6537 -70.4762 169.7742 47.1703 173.2489 53.4994 -69.1046 52.74 175.5815 -67.1656 -126.4424 -3.601 113.652 -0.177 -179.1716 178.9234 -0.0711 -177.5295 -57.2303 61.7279 -59.9537 60.3455 179.3037 60.7182 -178.9826 -60.0244 -59.9479 176.9733 57.4799 119.0586 -4.0202 -123.5137 41.9637 165.4435 -72.7767 166.1401 -70.3801 51.3997 -76.7746 46.7052 168.485 -61.2915 58.5213 178.9134 174.3499 -65.8373 54.5547 58.4193 178.2321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 244.15809999999988 AuxInfo=1/0/N:15,19,17,11,7,14,9,18,12,8,16,10,5,13,6,4,1,3,2/CRV:6.3,12.3/rA:43OOOOCCCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;s7;s5;s6;s8s10;s1s6;s1s4s9;s10;s8;s14;s13;s3s16;s16;s5;s7;s7;s8;s9;s9;s11;s11;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766470 0.000000 4.146188 1.458037 0.000000 2.366851 4.505977 5.583073 0.000000 2.906937 2.438588 2.874013 3.121700 0.000000 2.452805 1.449690 2.342027 3.634688 1.551837 0.000000 3.785296 3.819385 4.180318 3.126110 1.540180 2.579100 0.000000 4.802942 4.261603 4.346809 4.472516 2.540465 2.995192 1.534380 0.000000 2.443596 2.951269 3.640398 2.423482 1.542314 2.541023 2.555048 3.916857 0.000000 3.787632 2.479909 2.800010 4.748688 2.561799 1.535039 2.947048 2.516169 3.911924 0.000000 4.502673 3.840506 4.114318 4.755355 2.978553 2.579401 2.516984 1.533503 4.392473 1.513386 0.000000 1.430056 2.360143 3.663631 2.921590 2.527148 1.540671 3.207018 3.829040 2.879336 2.513016 3.219665 0.000000 1.429785 3.419773 4.540706 1.426995 2.581357 2.940777 3.285134 4.629112 1.538485 4.344065 4.790207 2.402482 0.000000 4.726393 2.878596 2.846265 6.011370 3.723036 2.559636 4.237801 3.599171 5.022618 1.349545 2.473806 3.478867 5.472011 0.000000 5.940221 5.758329 5.869218 5.130942 3.891247 4.428254 2.516947 1.528477 5.071982 3.864853 2.516334 4.998092 5.641250 4.856305 0.000000 4.923907 2.645464 2.478692 6.650440 4.371588 3.090276 5.274643 4.902111 5.404659 2.533566 3.906598 3.937909 5.828278 1.507934 6.264848 0.000000 2.380503 4.380375 5.463521 2.393882 3.897495 4.279053 4.688828 6.099102 2.506998 5.759925 6.309493 3.705228 1.530820 6.791258 7.083585 6.925919 0.000000 5.039412 2.312042 1.427744 6.713269 4.105741 3.205318 5.258764 5.106365 4.980603 3.130290 4.532400 4.361667 5.701612 2.515090 6.578721 1.536355 6.634957 0.000000 6.372462 4.143412 3.795064 8.131780 5.851515 4.592667 6.646891 6.057258 6.929181 3.804655 4.961812 5.351530 7.340543 2.513950 7.294598 1.529843 8.418122 2.515523 0.000000 3.822560 2.619286 2.461972 4.116661 1.099357 2.173160 2.125738 2.778390 2.126980 2.894720 3.396518 3.463836 3.473165 3.812366 4.161110 4.342966 4.595830 3.762225 5.746819 0.000000 3.494690 4.249745 4.903201 2.424230 2.188506 2.912006 1.094430 2.153330 2.795419 3.347104 2.777471 2.981657 2.992823 4.692170 2.724142 5.755319 4.416293 5.930917 7.133338 3.051763 0.000000 4.522557 4.588451 4.780870 3.473527 2.165017 3.514338 1.097413 2.164255 2.790469 3.947345 3.468455 4.177362 3.720403 5.178631 2.737904 6.168847 4.928065 5.962921 7.532341 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H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13230 0.85938 0.94018 0.89997 1.06649 1.16609 1.21965 0.20535 0.36156 0.36842 1.13265 0.85886 0.97395 0.96658 1.17673 1.10427 1.04149 0.35767 0.31698 0.26686 1.13263 0.85896 0.97892 0.91324 0.94367 1.38293 1.00458 0.17551 0.45061 0.31502 1.13227 0.85948 0.94067 0.90133 1.12085 1.14947 1.20310 0.33202 0.39259 0.40224 1.17427 0.81396 0.71764 0.60587 0.86960 0.86886 0.90043 0.04018 0.03595 0.16915 1.17441 0.81362 0.73783 0.59781 0.88180 0.77209 0.88453 0.05745 -0.06006 -0.01209 1.17425 0.81411 0.72095 0.64359 0.88941 0.85960 0.93309 0.12556 0.07780 0.26352 1.17429 0.81411 0.72393 0.53141 0.87802 0.86685 0.88609 0.04929 -0.00360 0.09548 1.17422 0.81409 0.72234 0.64667 0.89616 0.92274 0.87372 0.12163 0.18413 0.13339 1.17439 0.81380 0.75055 0.38810 0.92245 0.88244 0.77360 -0.18128 -0.19067 0.13277 1.17423 0.81406 0.72177 0.69695 0.92460 0.87458 0.89546 0.26919 0.13524 0.17866 1.17431 0.81397 0.74061 0.65345 0.83136 0.88304 0.91228 0.12012 0.19965 0.14311 1.17453 0.81396 0.76563 0.38576 0.81123 0.82235 0.83270 -0.00724 0.03664 0.09963 1.17438 0.81389 0.74509 0.58547 0.93010 0.89338 0.78713 0.09881 0.14278 0.28616 1.17422 0.81425 0.72598 0.69664 0.91745 0.88405 0.92160 0.22650 0.16112 0.23944 1.17425 0.81411 0.72607 0.55812 0.88403 0.89299 0.87800 0.02164 0.10373 0.08465 1.17419 0.81421 0.72717 0.69436 0.90661 0.90332 0.92898 0.22960 0.18992 0.20770 1.17438 0.81407 0.75292 0.57782 0.73989 0.96279 0.90925 0.06627 0.19802 0.12295 1.17421 0.81428 0.72353 0.71187 0.87231 0.92698 0.92537 0.14161 0.23087 0.23843 0.51782 0.20904 0.51659 0.22449 0.51895 0.27848 0.52143 0.24865 0.51370 0.24006 0.51486 0.27009 0.51875 0.25461 0.51703 0.26768 0.51694 0.25129 0.51709 0.23685 0.52085 0.24037 0.51634 0.26787 0.51510 0.27087 0.51567 0.26282 0.51632 0.22877 0.51176 0.25775 0.51328 0.26748 0.51138 0.23928 0.52212 0.26974 0.51567 0.26888 0.49554 0.15450 0.51398 0.25967 0.51482 0.27330 0.51490 0.26301 -0.3374 -0.9907 -0.6314 1.2222 -99.4834 -117.5213 -113.8635 2.2531 -0.3000 0.0864 10.8060 -7.2319 -3.5741 2.2531 -0.3000 0.0864 17.7012 12.9604 -3.1537 -8.1814 35.8440 -6.3151 9.3769 0.5889 5.2543 -0.1908 -3565.1579 -2257.0678 -645.0113 72.4511 -128.6109 5.1710 8.0476 -31.1950 -13.6694 -974.0604 -700.9496 -480.4985 -0.8017 5.1194 -6.3164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:15,19,17,11,7,14,9,18,12,8,16,10,5,13,6,4,1,3,2/CRV:6.3,12.3/rA:43OOOOCCCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;s7;s5;s6;s8s10;s1s6;s1s4s9;s10;s8;s14;s13;s3s16;s16;s5;s7;s7;s8;s9;s9;s11;s11;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858349 0.000000 4.307860 1.533017 0.000000 2.406196 4.549098 5.660503 0.000000 2.982889 2.486418 2.947362 3.089756 0.000000 2.530301 1.500677 2.432410 3.628160 1.561735 0.000000 3.862944 3.879643 4.252004 3.082524 1.550005 2.594531 0.000000 4.898588 4.342352 4.427831 4.439795 2.571335 3.029175 1.544881 0.000000 2.493568 2.967056 3.695125 2.429559 1.551429 2.547295 2.592182 3.964876 0.000000 3.857337 2.517773 2.863680 4.733973 2.572502 1.533115 2.962236 2.552178 3.922836 0.000000 4.560331 3.890134 4.182887 4.713248 2.985170 2.578942 2.519056 1.552999 4.409461 1.524376 0.000000 1.469247 2.374537 3.745004 2.975908 2.567568 1.552505 3.276674 3.908423 2.909377 2.528354 3.252082 0.000000 1.473349 3.473137 4.643180 1.475932 2.610020 2.985393 3.334172 4.696851 1.540976 4.393657 4.836072 2.472108 0.000000 4.799308 2.894600 2.874143 6.014118 3.741003 2.565706 4.264456 3.646422 5.033511 1.363952 2.507929 3.485618 5.526285 0.000000 6.049588 5.855989 5.960996 5.118290 3.941362 4.479433 2.555062 1.542508 5.147226 3.915777 2.555280 5.104512 5.733102 4.918097 0.000000 5.074574 2.711674 2.526232 6.738170 4.447993 3.170567 5.351840 4.983526 5.473015 2.596220 3.972242 4.005945 5.950922 1.524887 6.354558 0.000000 2.374658 4.439649 5.589987 2.474328 3.961641 4.332931 4.764593 6.185689 2.568848 5.811993 6.357534 3.740970 1.531254 6.844566 7.191488 7.049738 0.000000 5.222357 2.405726 1.478238 6.824836 4.211285 3.315666 5.359196 5.208388 5.074132 3.210677 4.616335 4.453665 5.841853 2.545259 6.686543 1.548289 6.792595 0.000000 6.547262 4.234081 3.850330 8.230071 5.928154 4.678854 6.710290 6.110995 7.009955 3.860677 5.009233 5.436012 7.483740 2.539018 7.346820 1.546436 8.569775 2.528366 0.000000 3.891717 2.601743 2.443154 4.113150 1.108150 2.139951 2.159907 2.809183 2.158405 2.855097 3.382109 3.470210 3.510269 3.764864 4.220833 4.333730 4.685053 3.782264 5.736574 0.000000 3.542388 4.310704 4.990193 2.349910 2.191828 2.929529 1.105974 2.185866 2.814292 3.378614 2.799878 3.055338 3.022723 4.738969 2.787292 5.854993 4.455847 6.048696 7.225713 3.082850 0.000000 4.593708 4.639625 4.834295 3.424416 2.168116 3.530500 1.108420 2.186138 2.817912 3.970573 3.489811 4.248320 3.751347 5.210978 2.791715 6.242275 4.998874 6.053567 7.591427 2.455963 1.770455 0.000000 5.486013 4.373174 4.069454 5.217767 2.795035 3.329096 2.171236 1.111187 4.248502 2.776232 2.167198 4.524966 5.255389 3.600976 2.170470 4.817400 6.681170 4.813960 5.856391 2.575647 3.092088 2.513020 0.000000 2.792192 2.675594 3.276437 3.363859 2.170989 2.850629 3.506446 4.727034 1.104205 4.287223 5.062850 3.342493 2.139018 5.182926 6.029807 5.318926 2.677527 4.676622 6.835422 2.365226 3.864102 3.707075 4.822520 0.000000 3.427018 4.002640 4.517078 2.596750 2.187596 3.505513 2.727616 4.205170 1.105359 4.735404 4.974599 3.893380 2.160836 5.899566 5.172000 6.433460 2.875247 5.951907 7.950440 2.585726 2.955297 2.508561 4.450899 1.789253 0.000000 5.587487 4.665173 4.745925 5.795982 3.998004 3.516899 3.490679 2.198599 5.472072 2.161757 1.106435 4.213533 5.935882 2.588481 2.786035 4.109664 7.453341 4.902723 4.834738 4.221628 3.808807 4.349082 2.519320 6.070176 6.016877 0.000000 4.305877 4.322064 4.932645 4.296012 3.379276 2.909571 2.760751 2.164880 4.573671 2.180278 1.112221 3.021414 4.654542 3.200402 2.757461 4.596014 6.163269 5.388885 5.641143 4.050368 2.580551 3.773631 3.072769 5.347229 5.139065 1.779600 0.000000 2.121378 3.354112 4.575564 2.711141 2.871324 2.175201 3.019059 3.552628 3.344731 2.715351 2.890429 1.107550 2.798062 3.822389 4.489654 4.658880 4.162870 5.264564 5.998206 3.883585 2.502079 4.025192 4.388146 4.042385 4.137485 3.850914 2.324847 0.000000 2.049312 2.554115 3.957939 3.946736 3.519139 2.191506 4.281755 4.689620 3.878894 2.809884 3.734901 1.101926 3.368156 3.376590 5.884283 3.638552 4.415430 4.328324 4.937148 4.283164 4.083122 5.292633 5.249680 4.115549 4.915265 4.519835 3.486693 1.804743 0.000000 5.764749 3.990455 3.824576 6.797498 4.569294 3.534277 4.809979 3.863790 5.963072 2.103391 2.652111 4.377894 6.464740 1.101002 4.892098 2.230571 7.839271 3.325736 2.603067 4.553851 5.275609 5.726850 3.770918 6.190695 6.756241 2.253354 3.360051 4.516171 4.247893 0.000000 6.881782 6.418591 6.383558 6.145271 4.765984 5.101131 3.523948 2.202632 6.091476 4.234054 2.817590 5.794235 6.703212 4.989431 1.106324 6.469034 8.190702 6.906709 7.257315 4.924122 3.812876 3.805795 2.521269 6.906369 6.182945 2.593325 3.126044 5.192178 6.444877 4.719030 0.000000 5.880571 6.169005 6.524215 4.759805 4.270012 4.699762 2.825118 2.195411 5.307675 4.238034 2.819681 4.983791 5.600881 5.323588 1.107239 6.777731 7.037276 7.255499 7.805003 4.791721 2.603235 3.165281 3.100027 6.286962 5.348237 3.143448 2.561599 4.175176 5.751064 5.327343 1.789084 0.000000 6.562594 6.410302 6.415771 5.350350 4.249966 5.101579 2.808202 2.197453 5.293207 4.740505 3.523318 5.795342 6.009857 5.772083 1.105903 7.138365 7.374570 7.277789 8.173830 4.408945 3.127694 2.588627 2.529055 6.179104 5.089119 3.806849 3.774050 5.233555 6.673287 5.804380 1.787877 1.786425 0.000000 4.510812 2.512756 2.879284 6.441338 4.573407 3.124679 5.579613 5.432590 5.368613 2.904115 4.337593 3.558948 5.584904 2.152866 6.813859 1.106348 6.567924 2.144380 2.166927 4.663225 5.915695 6.527458 5.449059 5.181179 6.414163 4.631213 4.733626 4.315456 2.954434 2.961679 7.035367 7.088831 7.627828 0.000000 3.354119 5.206068 6.185559 2.732409 4.329680 5.022696 4.961778 6.472801 2.830542 6.478084 6.883268 4.608324 2.173483 7.581331 7.359510 7.863300 1.103157 7.494379 9.401449 4.961193 4.679780 4.953192 6.930642 2.998828 2.698002 7.987674 6.722092 4.915057 5.392514 8.549200 8.410541 7.224800 7.379955 7.477140 0.000000 2.589573 5.088817 6.382961 2.737351 4.770295 4.928414 5.447848 6.815095 3.520103 6.338076 6.838182 4.011880 2.176038 7.352421 7.736333 7.559074 1.105744 7.472012 9.040464 5.599923 4.954798 5.770673 7.425797 3.705016 3.861515 7.919909 6.482702 4.318278 4.534163 8.322745 8.725188 7.441051 7.990124 6.957461 1.798608 0.000000 2.630374 4.153064 5.236320 3.430646 4.204230 4.425208 5.285173 6.634946 2.829532 5.951506 6.727499 3.988482 2.176782 6.825185 7.791615 6.794933 1.102233 6.388195 8.281750 4.749133 5.154509 5.549403 6.996451 2.486388 3.284404 7.792824 6.658458 4.652475 4.502414 7.879340 8.742810 7.747781 8.001116 6.274318 1.798187 1.783858 0.000000 5.552182 2.834898 2.128796 7.382480 4.971504 4.049548 6.253292 6.242102 5.585923 4.164500 5.629720 4.985980 6.253316 3.489103 7.741840 2.192650 7.002915 1.108629 2.860043 4.570098 6.890765 6.927274 5.877073 5.011354 6.495323 5.950237 6.322273 5.912208 4.724510 4.266968 7.997873 8.272135 8.319925 2.394964 7.745687 7.644782 6.442514 0.000000 6.134680 3.308552 2.028986 7.512973 4.661670 4.008287 5.658660 5.315543 5.655034 3.670864 4.877530 5.311799 6.605692 2.925677 6.717651 2.209790 7.604221 1.108757 2.724523 4.024698 6.477816 6.243748 4.712191 5.285828 6.408825 4.999472 5.794219 6.022958 5.286211 3.431653 6.821131 7.422654 7.239297 3.079721 8.213137 8.356043 7.227472 1.811085 0.000000 2.597624 5.149705 6.393869 0.992572 3.992637 4.295820 3.986947 5.246561 3.289777 5.369553 5.352763 3.326645 2.011486 6.600478 5.833899 7.279446 2.575481 7.477028 8.741659 5.040594 3.139518 4.372388 6.092970 4.105169 3.497696 6.404836 4.778164 2.988039 4.126642 7.374228 6.830633 5.333378 6.120248 6.860746 2.909787 2.413695 3.595391 7.969910 8.240585 0.000000 6.776254 4.815319 4.696809 8.452508 6.419217 5.061050 7.061260 6.381989 7.523474 4.109721 5.095348 5.577952 7.826076 2.810459 7.496445 2.194726 8.950809 3.496265 1.104810 6.382391 7.445591 8.019622 6.274229 7.456504 8.490125 4.814557 5.565387 6.010090 4.954759 2.640587 7.341429 7.837621 8.416184 2.501243 9.833092 9.311503 8.739537 3.825585 3.779187 8.876861 0.000000 7.232303 4.788616 4.110917 8.707230 6.172855 5.110281 6.826824 6.049207 7.382583 4.122958 5.081893 6.068836 8.025998 2.795730 7.199456 2.201468 9.182348 2.833100 1.106835 5.836907 7.452721 7.626893 5.636025 7.241267 8.233768 4.741508 5.854871 6.551659 5.717134 2.561226 6.987537 7.776939 7.974983 3.097741 9.936953 9.733352 8.928428 3.331434 2.580105 9.299828 1.788227 0.000000 7.003625 4.618455 4.190167 8.866716 6.592057 5.344512 7.531583 7.058475 7.523773 4.754054 6.010813 6.048816 7.982206 3.505928 8.356283 2.205503 8.926882 2.746406 1.105876 6.350182 8.058183 8.383059 6.767300 7.201738 8.489853 5.909126 6.626160 6.734049 5.472413 3.696477 8.310757 8.821828 9.147623 2.532824 9.782649 9.390767 8.512320 2.636966 2.971754 9.352778 1.785055 1.789565 0.000000 0.5187668 0.3078337 0.2286070 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12135 LenP2D= 39186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.20D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 234 234 234 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -885.239916929298 -885.365095217165 -0.125178287867 -885.631147457772 -0.266052240607 -885.636982503932 -0.005835046160 -885.641454586639 -0.004472082707 -885.641706008890 -0.000251422251 -885.641742289324 -0.000036280434 -885.641746539646 -0.000004250322 -885.641479195001 0.000267344646 -885.641481505502 -0.000002310502 -885.641480760460 0.000000745042 -885.641481714688 -0.000000954228 -885.641481729407 -0.000000014719 -885.641481729792 -0.000000000385 -885.641481730091 -0.000000000298 -885.641481730068 0.000000000022 -885.641481730109 -0.000000000041 -885.641481730 17 8.824159195566e+02 -5.393475412539e+03 1.963123727643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. -1.32723993e-01 -3.89761854e-01 -2.48407250e-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 8 8 8 8 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 0.006393484 0.022772164 -0.012549260 0.014206987 0.028466371 -0.020231953 0.003062943 -0.015787051 0.037231657 -0.002636969 -0.029811619 -0.000796466 0.010125138 -0.007444760 0.004034571 0.002251257 -0.027705427 -0.004967343 -0.007612683 0.000735065 -0.002755060 0.008869217 -0.005801085 -0.002952793 -0.007675904 -0.002583379 -0.000678466 0.005623540 -0.007508580 0.001357140 -0.001466769 0.004699656 0.003794048 -0.011290299 0.001166639 -0.005611634 0.012305771 0.018212003 0.032883149 -0.001657856 0.007627618 0.000302649 -0.001729413 -0.002048638 0.002122658 -0.005599979 -0.000696779 -0.005251478 -0.002676817 0.007841590 -0.003291271 -0.019294516 0.011788618 -0.010032929 -0.002054115 0.001186457 0.001192506 -0.007891197 0.001510544 0.001759632 0.005659219 0.001277801 -0.005608241 0.003802289 -0.000965681 0.005300045 -0.005848223 0.001848617 0.005397125 0.000806262 0.006011202 -0.001352271 0.004856619 -0.002922086 0.000362837 -0.006402423 -0.000918271 -0.001300342 0.008173207 -0.003303302 -0.005852242 -0.000423896 -0.010698534 0.001503854 -0.003182895 0.003695936 -0.001480320 -0.004124941 -0.006086113 -0.001262750 -0.005113669 -0.005777967 -0.001344213 0.004156082 -0.000132769 -0.005961848 0.004300886 -0.003333672 0.004813618 0.003817346 0.006012011 0.000590627 0.001447422 -0.003677540 0.005072991 0.001735156 0.002399708 -0.007824264 -0.002436248 0.002904888 0.002256865 -0.004982772 0.009748466 -0.002401010 -0.000049645 -0.006865563 0.006800831 0.011072290 0.004235603 -0.012520948 -0.000821943 -0.001526860 -0.005532103 -0.003866900 -0.004553816 0.004214107 -0.003825042 0.006008533 0.000568295 0.037231657 0.008917903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -885.658874802785 -885.658910392800 -0.000035590015 -885.658908816661 0.000001576139 -885.658911248012 -0.000002431351 -885.658911300895 -0.000000052883 -885.658911347338 -0.000000046443 -885.658911351121 -0.000000003783 -885.658911351259 -0.000000000138 -885.658911351284 -0.000000000025 -885.658911351265 0.000000000019 -885.658911351 10 8.812867515854e+02 -5.347376215420e+03 1.940867203792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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 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 -18.799581 -18.798435 -18.760899 -18.759660 -9.998203 -9.958216 -9.941919 -9.941161 -9.909591 -9.907722 -9.897978 -9.896840 -9.896060 -9.894255 -9.890626 -9.888137 -9.885170 -9.878644 -9.878548 -0.987367 -0.959818 -0.901615 -0.835061 -0.761835 -0.730458 -0.710700 -0.692583 -0.682306 -0.633501 -0.613732 -0.609143 -0.596434 -0.574088 -0.546643 -0.524546 -0.505710 -0.494024 -0.477658 -0.456147 -0.439452 -0.432003 -0.414667 -0.407150 -0.403671 -0.397373 -0.385845 -0.378360 -0.377193 -0.374391 -0.362433 -0.355982 -0.346381 -0.340989 -0.338065 -0.336393 -0.334669 -0.327594 -0.323982 -0.313676 -0.311078 -0.304813 -0.299737 -0.296967 -0.283239 -0.274680 -0.267838 -0.261462 -0.246007 -0.236702 -0.224524 -0.215310 -0.204452 -0.191215 -0.058765 -0.021422 0.047765 0.066511 0.071736 0.074818 0.089646 0.097692 0.103736 0.109236 0.113562 0.119918 0.124611 0.125541 0.130125 0.131878 0.135480 0.143285 0.146897 0.153539 0.156029 0.158292 0.162402 0.167220 0.173851 0.178299 0.180584 0.186232 0.188538 0.193529 0.196272 0.197800 0.199144 0.203643 0.210366 0.213891 0.224762 0.226969 0.237430 0.246505 0.247341 0.254453 0.259899 0.266699 0.271813 0.279864 0.284181 0.286555 0.295191 0.297177 0.301250 0.318810 0.332409 0.339665 0.346751 0.352437 0.353216 0.362248 0.368297 0.372287 0.377226 0.385459 0.389668 0.404540 0.408014 0.414495 0.417467 0.433180 0.443853 0.448823 0.465393 0.467527 0.480424 0.487627 0.497144 0.508490 0.512192 0.524362 0.533331 0.546678 0.564971 0.577524 0.595907 0.617738 0.631808 0.645918 0.658819 0.681130 0.691586 0.712062 0.743847 0.767994 0.780614 0.792374 0.828345 0.843847 0.854992 0.875135 0.877459 0.887488 0.890917 0.915716 0.931766 0.940696 0.952173 0.957137 0.966494 0.978024 1.000139 1.003518 1.022313 1.030260 1.037696 1.059556 1.075733 1.081746 1.088513 1.091100 1.101508 1.107435 1.108845 1.128316 1.145978 1.154584 1.165561 1.184792 1.193527 1.199630 1.216052 1.220584 1.247243 1.251904 1.276226 1.307681 1.318689 1.340690 1.363803 1.396032 1.402119 1.483870 1.500886 1.540305 1.704863 1.753304 1.813747 1.884000 22.394147 22.488615 22.533032 22.566555 22.602164 22.624310 22.631322 22.637768 22.658150 22.669663 22.671860 22.702269 22.715530 22.748374 22.791110 41.492232 41.538654 41.557218 41.601628 29.118073 29.117067 29.117422 29.116478 15.962724 15.957383 15.956697 15.958136 15.958150 15.954379 15.956995 15.958978 15.954738 15.956017 15.956847 15.955282 15.954710 15.956719 15.956560 2.504591 2.363828 2.676063 2.554777 1.489677 1.461387 1.517953 1.637537 1.517728 1.557397 1.407094 1.451995 1.666093 1.559284 1.569526 1.500115 1.384990 1.429645 1.485930 1.617031 1.262139 1.065344 1.263191 1.248238 1.256648 1.343756 1.401268 1.302044 1.218185 1.222481 1.374180 1.168671 1.204085 1.337498 1.359134 1.400150 1.185278 1.409370 1.346331 1.666456 1.381239 1.298397 1.410499 1.566635 1.756172 1.343124 1.422307 1.557860 1.945359 2.213324 2.099797 2.253181 2.031673 2.153368 3.173092 1.648037 1.414766 1.683358 1.776399 1.768434 1.264997 1.363786 1.294165 1.392330 1.313601 1.338153 1.541959 1.372680 1.286332 1.265332 1.426255 1.378908 1.546286 1.217543 1.281309 1.464418 1.163106 1.176909 1.314941 1.365034 1.204943 1.240234 1.441340 1.617002 1.414950 1.117771 1.385070 1.318555 1.200608 1.677008 1.444672 1.552038 1.597005 1.453363 1.591865 1.666604 1.571972 1.439771 1.601800 1.566562 1.373766 1.474372 1.638048 1.713624 1.966712 1.690244 1.779701 1.617739 1.615661 1.729476 1.961264 1.887388 1.784684 1.878129 2.192548 1.823334 2.131557 1.694761 1.846437 2.090555 1.869439 1.989679 2.264682 2.133820 2.142280 2.314997 2.383750 1.784692 2.467566 1.949425 2.009484 2.160931 2.227629 2.065348 1.938426 2.262834 2.288013 2.059590 2.186304 2.278094 2.300272 2.257181 1.841792 2.318311 2.268044 2.322922 2.300027 2.579051 2.812045 2.614052 2.858695 2.894412 2.765820 2.895619 2.964423 2.912611 2.881419 2.867701 2.818647 2.953981 2.858727 2.916170 2.864192 2.989221 2.819883 2.857708 3.083923 2.622923 2.808723 2.784827 2.833144 2.654205 2.722712 2.779606 2.684401 2.782215 2.844320 2.887226 2.776146 2.852055 2.810366 3.006079 2.852327 2.852131 2.954122 2.681465 2.741317 2.978043 2.805185 3.014116 3.057078 3.021029 3.006989 3.299731 3.063109 3.192801 5.269774 5.043991 5.162116 5.430631 57.414200 57.411461 57.408769 57.408395 57.401573 57.409199 57.394368 57.389050 57.397322 57.389584 57.380842 57.395043 57.383546 57.399636 57.404730 105.846584 105.846298 105.840227 105.839607 8.812867515854D+02 PT4136.899S Wed Jun 7 19:45:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O 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 -0.219393 -0.196039 -0.156084 -0.434019 -0.195916 0.152616 -0.501899 -0.015878 -0.489093 0.533874 -0.684723 -0.471905 0.264812 -0.457201 -0.761261 -0.137587 -0.776070 -0.318348 -0.759454 0.273143 0.258918 0.202575 0.229912 0.246247 0.215049 0.226637 0.215293 0.231770 0.246063 0.238781 0.215786 0.214028 0.221512 0.254909 0.230487 0.219244 0.249349 0.208141 0.215459 0.349953 0.226350 0.211876 0.222088 0.00000 -9.95822 -9.94192 -9.94116 -9.90959 -9.90772 -9.89798 -9.89684 -9.89606 -9.89425 -9.89063 -9.88814 -9.88517 -9.87864 -9.87855 -0.98737 -0.95982 -0.90162 -0.83506 -0.76184 -0.73046 -0.71070 -0.69258 -0.68231 -0.63350 -0.61373 -0.60914 -0.59643 -0.57409 -0.54664 -0.52455 -0.50571 -0.49402 -0.47766 -0.45615 -0.43945 -0.43200 -0.41467 -0.40715 -0.40367 -0.39737 -0.38584 -0.37836 -0.37719 -0.37439 -0.36243 -0.35598 -0.34638 -0.34099 -0.33807 -0.33639 -0.33467 -0.32759 -0.32398 -0.31368 -0.31108 -0.30481 -0.29974 -0.29697 -0.28324 -0.27468 -0.26784 -0.26146 -0.24601 -0.23670 -0.22452 -0.21531 -0.20445 -0.19122 -0.05876 -0.02142 0.04776 0.06651 0.07174 0.07482 0.08965 0.09769 0.10374 0.10924 0.11356 0.11992 0.12461 0.12554 0.13012 0.13188 0.13548 0.14329 0.14690 0.15354 0.15603 0.15829 0.16240 0.16722 0.17385 0.17830 0.18058 0.18623 0.18854 0.19353 0.19627 0.19780 0.19914 0.20364 0.21037 0.21389 0.22476 0.22697 0.23743 0.24650 0.24734 0.25445 0.25990 0.26670 0.27181 0.27986 0.28418 0.28656 0.29519 0.29718 0.30125 0.31881 0.33241 0.33966 0.34675 0.35244 0.35322 0.36225 0.36830 0.37229 0.37723 0.38546 0.38967 0.40454 0.40801 0.41450 0.41747 0.43318 0.44385 0.44882 0.46539 0.46753 0.48042 0.48763 0.49714 0.50849 0.51219 0.52436 0.53333 0.54668 0.56497 0.57752 0.59591 0.61774 0.63181 0.64592 0.65882 0.68113 0.69159 0.71206 0.74385 0.76799 0.78061 0.79237 0.82835 0.84385 0.85499 0.87513 0.87746 0.88749 0.89092 0.91572 0.93177 0.94070 0.95217 0.95714 0.96649 0.97802 1.00014 1.00352 1.02231 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13241 0.85929 0.94660 0.91353 1.05390 1.16422 1.19102 0.22947 0.37965 0.37370 1.13278 0.85878 0.98352 0.96918 1.15842 1.07758 1.03317 0.37066 0.33036 0.29334 1.13277 0.85886 0.98758 0.92548 0.92396 1.36970 0.98247 0.20444 0.45915 0.33243 1.13237 0.85940 0.94480 0.92277 1.19464 1.12482 1.11603 0.41780 0.39771 0.34483 1.17431 0.81398 0.71823 0.61366 0.86652 0.86308 0.89281 0.04162 0.02961 0.15598 1.17449 0.81360 0.73634 0.63804 0.87282 0.76209 0.87153 0.05115 -0.05550 0.00232 1.17428 0.81413 0.72007 0.65575 0.88626 0.85053 0.92924 0.12266 0.08011 0.25703 1.17434 0.81413 0.72288 0.54771 0.87243 0.85930 0.87754 0.04770 -0.00487 0.09303 1.17423 0.81410 0.72204 0.65789 0.89197 0.92034 0.87092 0.11755 0.18355 0.12909 1.17442 0.81382 0.75033 0.40624 0.91504 0.87728 0.77338 -0.17822 -0.19438 0.13218 1.17427 0.81407 0.72024 0.71021 0.91998 0.86556 0.88639 0.26735 0.13248 0.17518 1.17438 0.81397 0.74015 0.66170 0.80621 0.88582 0.90255 0.11993 0.19413 0.14651 1.17467 0.81389 0.76724 0.42096 0.80106 0.80143 0.81586 0.01103 0.02339 0.09354 1.17443 0.81391 0.74505 0.59791 0.92131 0.88593 0.78036 0.08749 0.13307 0.28762 1.17426 0.81429 0.72430 0.70924 0.91189 0.87574 0.91575 0.22826 0.16027 0.23815 1.17430 0.81413 0.72574 0.57460 0.87422 0.88813 0.86987 0.02737 0.10702 0.07817 1.17421 0.81425 0.72662 0.69556 0.90421 0.89545 0.92756 0.21281 0.17593 0.21156 1.17447 0.81409 0.75267 0.59939 0.71685 0.95381 0.89994 0.06559 0.20179 0.11926 1.17425 0.81430 0.72247 0.72144 0.86316 0.92083 0.92090 0.14073 0.23003 0.23933 0.51296 0.22228 0.51000 0.23290 0.51424 0.28729 0.51604 0.26609 0.51014 0.24657 0.51066 0.27787 0.51493 0.26240 0.51100 0.28512 0.51290 0.27145 0.51332 0.24472 0.51581 0.26155 0.51141 0.27440 0.51031 0.27965 0.51090 0.26912 0.51252 0.23635 0.50805 0.26815 0.50843 0.27299 0.50803 0.25035 0.51582 0.27747 0.51056 0.27880 0.48651 0.16998 0.51023 0.26427 0.51022 0.27772 0.51048 0.27043 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 O O O O 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 -0.243788 -0.207771 -0.176825 -0.455172 -0.169792 0.133124 -0.490076 -0.004186 -0.481679 0.529910 -0.665745 -0.445361 0.276923 -0.427077 -0.752145 -0.133550 -0.738142 -0.297850 -0.747435 0.264769 0.257101 0.198471 0.217874 0.243293 0.211463 0.222669 0.203879 0.215650 0.241961 0.222637 0.214187 0.210040 0.219982 0.251130 0.223799 0.218581 0.241625 0.206715 0.210643 0.343514 0.225508 0.212055 0.219089 0.00000 -3.52963652e-01 -4.53821311e-01 -3.41861078e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8971 -1.1535 -0.8689 1.7001 -101.5787 -117.1976 -113.7327 1.3619 -0.8010 0.2123 9.2576 -6.3613 -2.8964 1.3619 -0.8010 0.2123 -9.3969 9.8871 -6.0243 -10.2576 34.7013 -7.7810 11.8078 -0.6781 4.2995 1.9773 -3758.3088 -2294.4593 -662.7377 54.7819 -126.7623 3.5085 6.2159 -37.9193 -15.7090 -997.8600 -711.8733 -493.1256 5.9060 6.8120 -6.6495 0 -885.6589114 4.365E-9 6.488E-5 6.8828317,-4.7294503,-2.1533814,1.0125211,-0.5955336,0.1578665 C01 [X(C15H24O4)] -0.3529637 -0.4538213 -0.3418611 @ 0.000176259 -0.000114784 0.000176989 -0.000179270 -0.000151642 0.000182229 0.000022359 0.000059122 -0.000137243 0.000004169 -0.000154920 0.000079361 -0.000042653 -0.000024607 -0.000013665 -0.000038759 0.000106049 0.000010700 -0.000010631 -0.000014305 -0.000006489 0.000000830 0.000002928 -0.000120556 -0.000011825 -0.000010994 0.000136318 -0.000011062 -0.000004319 -0.000054083 0.000045002 -0.000030562 0.000126979 -0.000023964 0.000078903 -0.000031383 -0.000203667 0.000216546 -0.000219628 0.000054751 0.000025104 -0.000050805 0.000010262 -0.000039667 0.000000207 -0.000038589 -0.000005704 0.000003370 0.000031482 0.000131940 0.000061695 0.000195147 -0.000019550 0.000048560 0.000004672 0.000001986 -0.000032853 -0.000040117 0.000001110 0.000030235 0.000019533 0.000021363 -0.000009736 0.000005935 -0.000001532 0.000026425 -0.000010611 0.000005027 0.000015295 -0.000006603 0.000001626 0.000000391 0.000007026 -0.000023827 -0.000024944 -0.000031265 -0.000006876 -0.000021626 0.000018289 0.000002749 -0.000037350 0.000017520 -0.000051742 -0.000004569 0.000022252 0.000007692 -0.000000291 -0.000018713 -0.000013088 -0.000029202 -0.000016504 -0.000019899 -0.000025008 0.000008628 0.000008470 -0.000022502 0.000008247 -0.000016974 0.000005517 0.000018798 0.000013022 -0.000028182 -0.000002425 -0.000031071 0.000033210 0.000008323 -0.000004013 0.000005696 -0.000001861 -0.000008625 0.000026613 -0.000040850 0.000052890 -0.000000282 0.000032597 -0.000016267 0.000029217 0.000037057 0.000011392 -0.000069848 -0.000009134 -0.000002836 -0.000038873 0.000006632 -0.000006545 -0.000003865 -0.000017267 0.000026427 -0.000016024 244.15809999999988 AuxInfo=1/0/N:15,19,17,11,7,14,9,18,12,8,16,10,5,13,6,4,1,3,2/CRV:6.3,12.3/rA:43OOOOCCCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;s7;s5;s6;s8s10;s1s6;s1s4s9;s10;s8;s14;s13;s3s16;s16;s5;s7;s7;s8;s9;s9;s11;s11;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000072415 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:15,19,17,11,7,14,9,18,12,8,16,10,5,13,6,4,1,3,2/CRV:6.3,12.3/rA:43OOOOCCCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;s7;s5;s6;s8s10;s1s6;s1s4s9;s10;s8;s14;s13;s3s16;s16;s5;s7;s7;s8;s9;s9;s11;s11;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10959.inp" -scrdir="/scratch/" chk=000072415-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 000072415 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000064 0.008448 0.001734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1639.5632939262 238 552 238 73 73 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 43 43 43 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 0 244.15809999999988 AuxInfo=1/0/N:15,19,17,11,7,14,9,18,12,8,16,10,5,13,6,4,1,3,2/CRV:6.3,12.3/rA:43OOOOCCCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;s7;s5;s6;s8s10;s1s6;s1s4s9;s10;s8;s14;s13;s3s16;s16;s5;s7;s7;s8;s9;s9;s11;s11;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858349 0.000000 4.307860 1.533017 0.000000 2.406196 4.549098 5.660504 0.000000 2.982889 2.486417 2.947363 3.089757 0.000000 2.530300 1.500677 2.432410 3.628160 1.561735 0.000000 3.862944 3.879643 4.252005 3.082524 1.550005 2.594532 0.000000 4.898587 4.342352 4.427832 4.439796 2.571334 3.029174 1.544881 0.000000 2.493568 2.967055 3.695125 2.429560 1.551430 2.547295 2.592182 3.964876 0.000000 3.857337 2.517773 2.863681 4.733973 2.572502 1.533115 2.962236 2.552178 3.922836 0.000000 4.560331 3.890134 4.182887 4.713249 2.985170 2.578942 2.519057 1.552999 4.409462 1.524376 0.000000 1.469247 2.374537 3.745004 2.975908 2.567568 1.552506 3.276674 3.908424 2.909378 2.528355 3.252083 0.000000 1.473349 3.473136 4.643180 1.475932 2.610020 2.985393 3.334172 4.696850 1.540976 4.393657 4.836072 2.472108 0.000000 4.799307 2.894600 2.874143 6.014118 3.741002 2.565706 4.264457 3.646422 5.033511 1.363951 2.507929 3.485618 5.526285 0.000000 6.049588 5.855990 5.960997 5.118290 3.941362 4.479433 2.555062 1.542508 5.147227 3.915778 2.555281 5.104513 5.733102 4.918098 0.000000 5.074573 2.711675 2.526232 6.738171 4.447993 3.170567 5.351840 4.983526 5.473016 2.596220 3.972242 4.005945 5.950922 1.524887 6.354559 0.000000 2.374659 4.439648 5.589987 2.474328 3.961641 4.332931 4.764592 6.185689 2.568848 5.811994 6.357534 3.740970 1.531254 6.844566 7.191488 7.049738 0.000000 5.222357 2.405727 1.478238 6.824837 4.211285 3.315666 5.359197 5.208388 5.074132 3.210678 4.616335 4.453665 5.841853 2.545259 6.686544 1.548290 6.792595 0.000000 6.547262 4.234081 3.850330 8.230071 5.928154 4.678854 6.710290 6.110995 7.009955 3.860677 5.009232 5.436012 7.483740 2.539017 7.346820 1.546436 8.569775 2.528367 0.000000 3.891716 2.601743 2.443154 4.113151 1.108150 2.139951 2.159908 2.809183 2.158405 2.855098 3.382109 3.470211 3.510269 3.764864 4.220833 4.333730 4.685053 3.782264 5.736574 0.000000 3.542388 4.310704 4.990193 2.349910 2.191829 2.929529 1.105974 2.185866 2.814293 3.378614 2.799878 3.055339 3.022723 4.738969 2.787292 5.854994 4.455847 6.048697 7.225713 3.082850 0.000000 4.593708 4.639625 4.834296 3.424416 2.168117 3.530500 1.108420 2.186138 2.817913 3.970573 3.489811 4.248320 3.751347 5.210978 2.791715 6.242275 4.998873 6.053567 7.591427 2.455963 1.770455 0.000000 5.486013 4.373175 4.069455 5.217768 2.795035 3.329097 2.171236 1.111187 4.248502 2.776233 2.167199 4.524967 5.255389 3.600977 2.170470 4.817401 6.681170 4.813961 5.856392 2.575647 3.092088 2.513020 0.000000 2.792193 2.675594 3.276438 3.363859 2.170989 2.850629 3.506447 4.727034 1.104205 4.287224 5.062851 3.342494 2.139018 5.182926 6.029808 5.318926 2.677526 4.676622 6.835422 2.365226 3.864103 3.707075 4.822521 0.000000 3.427018 4.002640 4.517079 2.596751 2.187597 3.505514 2.727616 4.205169 1.105359 4.735404 4.974600 3.893380 2.160836 5.899566 5.172001 6.433461 2.875247 5.951907 7.950441 2.585726 2.955298 2.508561 4.450900 1.789253 0.000000 5.587487 4.665173 4.745925 5.795982 3.998003 3.516899 3.490679 2.198599 5.472072 2.161757 1.106434 4.213533 5.935881 2.588481 2.786035 4.109664 7.453340 4.902723 4.834737 4.221627 3.808807 4.349082 2.519320 6.070176 6.016877 0.000000 4.305877 4.322064 4.932645 4.296012 3.379275 2.909571 2.760751 2.164881 4.573671 2.180278 1.112221 3.021414 4.654541 3.200402 2.757461 4.596015 6.163269 5.388885 5.641142 4.050368 2.580551 3.773631 3.072770 5.347230 5.139065 1.779599 0.000000 2.121378 3.354112 4.575564 2.711142 2.871325 2.175201 3.019059 3.552627 3.344732 2.715351 2.890429 1.107550 2.798063 3.822388 4.489654 4.658880 4.162870 5.264565 5.998206 3.883586 2.502079 4.025192 4.388146 4.042386 4.137486 3.850913 2.324846 0.000000 2.049311 2.554115 3.957939 3.946735 3.519138 2.191506 4.281755 4.689620 3.878893 2.809885 3.734901 1.101925 3.368155 3.376590 5.884283 3.638552 4.415430 4.328324 4.937148 4.283164 4.083122 5.292633 5.249681 4.115548 4.915265 4.519835 3.486693 1.804743 0.000000 5.764749 3.990455 3.824576 6.797498 4.569293 3.534276 4.809980 3.863790 5.963072 2.103390 2.652111 4.377894 6.464740 1.101002 4.892099 2.230571 7.839271 3.325736 2.603066 4.553851 5.275609 5.726850 3.770918 6.190695 6.756241 2.253355 3.360051 4.516171 4.247893 0.000000 6.881782 6.418592 6.383559 6.145272 4.765984 5.101132 3.523949 2.202633 6.091477 4.234054 2.817590 5.794236 6.703212 4.989431 1.106324 6.469034 8.190702 6.906710 7.257316 4.924123 3.812876 3.805795 2.521269 6.906369 6.182945 2.593326 3.126044 5.192178 6.444878 4.719031 0.000000 5.880570 6.169005 6.524215 4.759806 4.270012 4.699762 2.825118 2.195411 5.307675 4.238033 2.819681 4.983791 5.600881 5.323588 1.107238 6.777731 7.037275 7.255499 7.805002 4.791721 2.603234 3.165281 3.100026 6.286962 5.348237 3.143447 2.561599 4.175175 5.751064 5.327343 1.789084 0.000000 6.562594 6.410303 6.415772 5.350351 4.249966 5.101579 2.808202 2.197454 5.293208 4.740505 3.523319 5.795343 6.009857 5.772084 1.105903 7.138366 7.374570 7.277790 8.173830 4.408946 3.127694 2.588627 2.529055 6.179105 5.089119 3.806849 3.774050 5.233555 6.673287 5.804380 1.787876 1.786424 0.000000 4.510812 2.512756 2.879284 6.441338 4.573407 3.124680 5.579614 5.432590 5.368613 2.904115 4.337593 3.558948 5.584904 2.152866 6.813860 1.106347 6.567924 2.144381 2.166927 4.663226 5.915695 6.527458 5.449060 5.181180 6.414164 4.631213 4.733626 4.315456 2.954434 2.961679 7.035367 7.088830 7.627828 0.000000 3.354119 5.206067 6.185559 2.732408 4.329681 5.022696 4.961778 6.472801 2.830542 6.478084 6.883269 4.608324 2.173484 7.581331 7.359510 7.863301 1.103157 7.494379 9.401449 4.961193 4.679780 4.953192 6.930642 2.998828 2.698002 7.987674 6.722092 4.915058 5.392513 8.549200 8.410541 7.224800 7.379955 7.477140 0.000000 2.589573 5.088816 6.382961 2.737351 4.770295 4.928414 5.447848 6.815095 3.520102 6.338076 6.838182 4.011880 2.176038 7.352421 7.736333 7.559075 1.105744 7.472012 9.040465 5.599922 4.954798 5.770672 7.425797 3.705016 3.861515 7.919908 6.482702 4.318278 4.534163 8.322745 8.725188 7.441051 7.990124 6.957461 1.798607 0.000000 2.630374 4.153063 5.236320 3.430646 4.204230 4.425208 5.285173 6.634945 2.829531 5.951507 6.727499 3.988482 2.176782 6.825185 7.791615 6.794933 1.102233 6.388195 8.281750 4.749133 5.154509 5.549403 6.996451 2.486388 3.284404 7.792823 6.658458 4.652476 4.502414 7.879339 8.742810 7.747781 8.001116 6.274318 1.798187 1.783858 0.000000 5.552182 2.834898 2.128796 7.382480 4.971504 4.049548 6.253293 6.242102 5.585923 4.164501 5.629721 4.985981 6.253316 3.489103 7.741841 2.192650 7.002915 1.108628 2.860044 4.570098 6.890765 6.927274 5.877074 5.011355 6.495324 5.950237 6.322274 5.912208 4.724510 4.266968 7.997873 8.272135 8.319925 2.394965 7.745687 7.644782 6.442514 0.000000 6.134681 3.308552 2.028986 7.512973 4.661670 4.008287 5.658660 5.315543 5.655034 3.670865 4.877531 5.311800 6.605692 2.925677 6.717652 2.209790 7.604221 1.108757 2.724524 4.024699 6.477816 6.243748 4.712192 5.285828 6.408826 4.999472 5.794219 6.022958 5.286212 3.431652 6.821131 7.422654 7.239297 3.079721 8.213138 8.356043 7.227472 1.811085 0.000000 2.597623 5.149704 6.393868 0.992571 3.992637 4.295820 3.986947 5.246561 3.289776 5.369553 5.352763 3.326645 2.011485 6.600477 5.833899 7.279446 2.575480 7.477028 8.741658 5.040594 3.139517 4.372388 6.092969 4.105169 3.497695 6.404835 4.778163 2.988039 4.126642 7.374227 6.830633 5.333378 6.120248 6.860745 2.909786 2.413695 3.595390 7.969910 8.240585 0.000000 6.776254 4.815320 4.696809 8.452508 6.419217 5.061050 7.061261 6.381989 7.523474 4.109721 5.095347 5.577952 7.826076 2.810459 7.496445 2.194726 8.950809 3.496265 1.104810 6.382391 7.445591 8.019622 6.274229 7.456504 8.490125 4.814557 5.565387 6.010089 4.954760 2.640587 7.341430 7.837621 8.416184 2.501243 9.833092 9.311503 8.739537 3.825586 3.779188 8.876860 0.000000 7.232303 4.788617 4.110917 8.707230 6.172854 5.110281 6.826825 6.049207 7.382583 4.122958 5.081893 6.068836 8.025998 2.795729 7.199456 2.201468 9.182348 2.833101 1.106836 5.836907 7.452721 7.626893 5.636025 7.241268 8.233768 4.741507 5.854871 6.551659 5.717134 2.561226 6.987538 7.776939 7.974983 3.097741 9.936953 9.733352 8.928428 3.331435 2.580105 9.299827 1.788227 0.000000 7.003625 4.618456 4.190167 8.866717 6.592056 5.344512 7.531583 7.058475 7.523774 4.754054 6.010813 6.048817 7.982206 3.505929 8.356283 2.205503 8.926882 2.746406 1.105877 6.350182 8.058183 8.383059 6.767301 7.201738 8.489853 5.909126 6.626160 6.734049 5.472413 3.696477 8.310757 8.821827 9.147623 2.532824 9.782650 9.390767 8.512320 2.636966 2.971754 9.352777 1.785055 1.789565 0.000000 C15H24O4 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 0 244.15809999999988 AuxInfo=1/0/N:15,19,17,11,7,14,9,18,12,8,16,10,5,13,6,4,1,3,2/CRV:6.3,12.3/rA:43OOOOCCCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;s5;s7;s5;s6;s8s10;s1s6;s1s4s9;s10;s8;s14;s13;s3s16;s16;s5;s7;s7;s8;s9;s9;s11;s11;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5187668 0.3078337 0.2286070 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= 13203 NPrTT= 66174 LenC2= 12135 LenP2D= 39186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.20D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 234 234 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -885.282181782749 -885.392754178572 -0.110572395823 -885.644120122310 -0.251365943738 -885.653588586009 -0.009468463698 -885.658715706806 -0.005127120797 -885.659017053109 -0.000301346304 -885.659062524019 -0.000045470909 -885.659071927742 -0.000009403723 -885.658897390394 0.000174537347 -885.658899464308 -0.000002073914 -885.658898245313 0.000001218996 -885.658899921230 -0.000001675918 -885.658899955959 -0.000000034729 -885.658899959390 -0.000000003431 -885.658899959723 -0.000000000333 -885.658899959777 -0.000000000054 -885.658899959803 -0.000000000025 -885.658899960 17 8.812867946795e+02 -5.347376161202e+03 1.940867172637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191824 IEndB= 191824 NGot= 402653184 MDV= 402534883 LenX= 402534883 LenY= 402477798 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652512 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= 840000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.40D+02 6.31D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 6.69D+01 1.83D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.29D-01 2.56D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.51D-05 5.16D-04. 62 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.38D-09 5.76D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.97D-13 4.89D-08. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.99D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 582 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.710 -6.602 170.163 -1.169 -2.952 139.422 328.372 -15.420 266.412 9.732 -0.637 254.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6053.800S Wed Jun 7 20:11:37 2017 -18.79958 -18.79844 -18.76090 -18.75966 -9.99820 -9.95821 -9.94192 -9.94116 -9.90959 -9.90772 -9.89798 -9.89684 -9.89606 -9.89425 -9.89063 -9.88813 -9.88517 -9.87864 -9.87855 -0.98737 -0.95982 -0.90161 -0.83506 -0.76183 -0.73046 -0.71070 -0.69258 -0.68231 -0.63350 -0.61373 -0.60914 -0.59643 -0.57409 -0.54664 -0.52455 -0.50571 -0.49402 -0.47766 -0.45615 -0.43945 -0.43200 -0.41467 -0.40715 -0.40367 -0.39737 -0.38584 -0.37836 -0.37719 -0.37439 -0.36243 -0.35598 -0.34638 -0.34099 -0.33807 -0.33639 -0.33467 -0.32759 -0.32398 -0.31368 -0.31108 -0.30481 -0.29974 -0.29697 -0.28324 -0.27468 -0.26784 -0.26146 -0.24601 -0.23670 -0.22453 -0.21531 -0.20445 -0.19122 -0.05877 -0.02142 0.04777 0.06651 0.07174 0.07482 0.08965 0.09769 0.10374 0.10924 0.11356 0.11992 0.12461 0.12554 0.13013 0.13188 0.13548 0.14329 0.14690 0.15354 0.15603 0.15829 0.16240 0.16722 0.17385 0.17830 0.18058 0.18623 0.18854 0.19353 0.19627 0.19780 0.19914 0.20364 0.21037 0.21389 0.22476 0.22697 0.23743 0.24650 0.24734 0.25445 0.25990 0.26670 0.27181 0.27986 0.28418 0.28655 0.29519 0.29718 0.30125 0.31881 0.33241 0.33967 0.34675 0.35244 0.35321 0.36225 0.36830 0.37228 0.37723 0.38546 0.38967 0.40454 0.40802 0.41449 0.41747 0.43318 0.44385 0.44882 0.46539 0.46753 0.48042 0.48762 0.49714 0.50849 0.51219 0.52436 0.53333 0.54668 0.56497 0.57752 0.59590 0.61774 0.63180 0.64592 0.65882 0.68113 0.69159 0.71206 0.74385 0.76800 0.78062 0.79237 0.82834 0.84385 0.85499 0.87513 0.87746 0.88749 0.89092 0.91572 0.93176 0.94070 0.95218 0.95714 0.96649 0.97802 1.00014 1.00352 1.02231 1.03026 1.03769 1.05956 1.07573 1.08175 1.08851 1.09110 1.10151 1.10743 1.10885 1.12832 1.14598 1.15458 1.16556 1.18479 1.19353 1.19963 1.21605 1.22058 1.24725 1.25191 1.27623 1.30768 1.31869 1.34069 1.36380 1.39603 1.40213 1.48387 1.50088 1.54030 1.70486 1.75331 1.81375 1.88400 22.39415 22.48862 22.53303 22.56655 22.60216 22.62431 22.63132 22.63777 22.65815 22.66966 22.67186 22.70227 22.71553 22.74838 22.79111 41.49223 41.53865 41.55722 41.60163 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 O O O O 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 -0.243805 -0.207788 -0.176821 -0.455178 -0.169851 0.133310 -0.490126 -0.004232 -0.481689 0.529860 -0.665676 -0.445418 0.276969 -0.427077 -0.752129 -0.133559 -0.738161 -0.297836 -0.747456 0.264761 0.257109 0.198482 0.217886 0.243285 0.211468 0.222657 0.203865 0.215650 0.241963 0.222645 0.214182 0.210038 0.219979 0.251137 0.223804 0.218583 0.241629 0.206713 0.210642 0.343515 0.225515 0.212059 0.219096 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 O O O O C C C C C C C C C C C C C C C -0.243805 -0.207788 -0.176821 -0.111663 0.094910 0.133310 -0.034535 0.213654 -0.026936 0.529860 -0.239154 0.012196 0.276969 -0.204433 -0.107930 0.117579 -0.054145 0.119519 -0.090787 0.00000 3.47735563e-01 4.60145687e-01 -3.38799188e-01 2.10709887e+02 -6.60233277e+00 1.70162892e+02 -1.16942145e+00 -2.95234277e+00 1.39422481e+02 -9.5834 -4.8575 -0.0007 -0.0006 0.0001 10.6759 51.9495 66.6907 88.4200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.9164 66.6642 88.4015 117.4209 145.2234 161.3071 180.4749 195.8706 205.1601 211.3676 218.8227 231.6073 239.5186 249.9901 275.6384 278.9678 308.8240 339.0129 347.7502 362.0655 381.0966 401.6220 407.4196 418.1024 434.0682 444.1573 476.9150 511.4498 530.4777 547.3423 585.2529 602.4818 624.7833 659.5477 686.7873 741.4824 770.9861 799.7007 821.5055 830.5219 860.1819 867.4248 880.4246 891.5337 904.6950 906.5244 931.2893 942.5418 953.6993 961.7557 988.3020 998.7790 1027.4289 1034.6346 1054.9753 1076.3288 1082.7445 1092.1516 1104.1816 1109.7609 1117.0678 1135.1525 1149.6460 1167.2551 1172.4964 1181.1647 1190.9934 1215.7674 1255.0019 1255.2988 1260.8279 1269.8935 1277.0222 1285.9116 1309.4499 1317.4749 1322.9254 1329.4849 1330.6995 1343.0825 1350.9043 1360.6509 1368.6942 1382.0027 1385.5196 1386.3982 1390.9191 1438.6580 1440.3623 1450.1547 1456.7779 1458.1016 1472.8800 1473.1587 1475.7473 1477.4355 1478.5691 1480.1265 1663.2922 2940.4721 2963.2737 2966.3574 2966.7065 2974.6092 2981.3085 2990.5143 2992.1682 2994.3611 3002.3895 3014.1175 3024.9623 3037.4377 3049.0742 3062.0666 3066.5831 3068.2338 3073.7993 3075.8876 3079.7193 3087.3464 3089.1062 3110.9879 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