Gaussian 09 GINC-KIMIK2068 CBGUSER 000286972 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:36OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8689.inp" -scrdir="/scratch/" chk=000286972.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 000286972 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 16 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 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 2 36 3 4 5 6 7 15 8 9 16 10 11 17 12 18 19 13 20 21 12 22 23 14 24 25 13 26 27 14 28 29 30 31 32 33 34 35 1.4436 0.9763 1.5561 1.5561 1.5527 1.5388 1.5387 1.1169 1.5388 1.5387 1.1169 1.5389 1.5389 1.1167 1.5344 1.107 1.106 1.5356 1.104 1.109 1.5345 1.106 1.107 1.5356 1.109 1.104 1.5349 1.1102 1.1037 1.5349 1.1037 1.1102 1.1074 1.1063 1.1061 1.1061 1.1061 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 2 2 2 10 10 11 3 3 3 12 12 18 3 3 3 13 13 20 4 4 4 12 12 22 4 4 4 14 14 24 5 5 5 13 13 26 5 5 5 14 14 28 6 6 6 8 8 30 7 7 7 10 10 32 9 9 9 11 11 34 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 3 4 5 4 5 5 6 7 15 7 15 15 8 9 16 9 16 16 10 11 17 11 17 17 12 18 19 18 19 19 13 20 21 20 21 21 12 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 8 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 110.1093 109.9316 109.9312 104.9181 110.35 110.791 110.7912 110.7289 109.9333 107.7677 111.2748 108.4197 108.6129 110.7292 109.9333 107.7681 111.2747 108.4194 108.6125 109.9705 109.97 107.779 111.3951 108.8196 108.8193 111.2676 110.0334 109.7893 110.0733 109.8611 105.6657 110.9848 110.2887 109.328 110.218 109.2699 106.6451 111.2675 109.7896 110.0334 109.8614 110.0732 105.6654 110.9847 109.3279 110.289 109.27 110.2181 106.6448 111.023 108.9354 110.2783 109.5293 110.3386 106.6243 111.0227 110.2785 108.935 110.3388 109.5296 106.6242 111.7908 109.7302 109.7975 109.7302 109.7975 105.82 110.9939 109.701 110.1422 109.7181 110.1482 106.0155 110.9942 110.1418 109.7012 110.1482 109.7185 106.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 36 36 36 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 4 5 6 7 15 6 7 15 6 7 15 8 9 16 8 9 16 8 9 16 10 11 17 10 11 17 10 11 17 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 12 22 23 12 22 23 12 22 23 14 24 25 14 24 25 14 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 8 30 31 8 30 31 8 30 31 10 32 33 10 32 33 10 32 33 6 30 31 6 30 31 6 30 31 11 34 35 11 34 35 11 34 35 7 32 33 7 32 33 7 32 33 9 34 35 9 34 35 9 34 35 -60.8321 60.8341 -179.9989 64.9448 -58.4169 -176.6283 -56.4712 -179.8328 61.9557 -179.5499 57.0885 -61.1229 -64.9454 58.4163 176.6276 56.4707 179.8325 -61.9563 179.5493 -57.089 61.1223 61.5137 -61.512 -179.9989 -57.0749 179.8994 61.4125 -179.8981 57.0762 -61.4107 55.9547 -66.3182 177.7914 178.5389 56.266 -59.6244 -62.0754 175.6517 59.7613 -56.9034 -179.344 63.7007 -179.9449 57.6146 -59.3407 60.7845 -61.656 -178.6113 -55.9538 -177.791 66.3188 -178.5382 59.6246 -56.2656 62.0768 -59.7604 -175.6506 56.9025 -63.7016 179.3433 179.9443 59.3402 -57.6149 -60.7858 178.6101 61.655 56.9415 -63.7533 179.5541 179.1261 58.4313 -58.2613 -60.9032 178.402 61.7094 -56.9422 -179.5551 63.7526 -179.1271 58.2601 -58.4323 60.9021 -61.7108 -178.4031 -55.5108 66.4694 -177.6234 66.7389 -171.2809 -55.3737 -177.3058 -55.3256 60.5815 57.2473 178.664 -65.0101 179.7288 -58.8545 57.4714 -63.3912 58.0254 174.3513 55.5101 -66.4701 177.6227 177.3056 55.3254 -60.5818 -66.7395 171.2803 55.3732 -57.2463 65.0111 -178.6637 63.3921 -174.3505 -58.0253 -179.7282 -57.4708 58.8544 -57.2347 -178.6413 65.0192 63.1086 -58.298 -174.6375 -179.8124 58.781 -57.5585 57.2347 -65.019 178.642 179.8126 57.5589 -58.7801 -63.1082 174.6381 58.2991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7981 LenP2D= 27513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.07D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00487 0.00491 0.00535 0.00537 0.00553 0.01104 0.01444 0.01476 0.01490 0.02258 0.02268 0.02590 0.03335 0.03479 0.03488 0.03778 0.03954 0.03986 0.04166 0.04183 0.04475 0.04726 0.04782 0.04790 0.04804 0.04889 0.04894 0.05040 0.05318 0.05387 0.05464 0.05674 0.05696 0.05838 0.06180 0.06509 0.06970 0.07565 0.07724 0.08038 0.08041 0.08108 0.08116 0.08119 0.08121 0.08152 0.08220 0.08240 0.08579 0.08638 0.10639 0.11601 0.11854 0.11909 0.12751 0.14076 0.14117 0.14670 0.16700 0.16759 0.18883 0.18930 0.19327 0.20859 0.22023 0.22170 0.26707 0.26886 0.26936 0.27464 0.28178 0.28257 0.28300 0.28501 0.28541 0.28623 0.28638 0.28812 0.30665 0.31884 0.31920 0.32256 0.32584 0.32603 0.32704 0.32737 0.32890 0.32924 0.32956 0.33006 0.33015 0.33019 0.33022 0.33023 0.33144 0.33243 0.33254 0.33275 0.33278 0.34704 0.52287 RFO step: Lambda=-2.04589249D-06. 1 2 3 0.00093564 0.00000104 0.00000000 0.00000108 0.00000055 0.00000055 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.81324 1.87208 2.95370 2.95289 2.93611 2.92744 2.92274 2.10343 2.92677 2.92252 2.10381 2.92311 2.92321 2.10509 2.92377 2.10260 2.09310 2.92213 2.09508 2.09448 2.92368 2.09308 2.10239 2.92219 2.09467 2.09506 2.92298 2.09166 2.09469 2.92277 2.09479 2.09181 2.09713 2.09235 2.09252 2.09937 2.09922 2.09258 1.88879 1.91675 1.91790 1.83394 1.92736 1.93296 1.93289 1.94276 1.93659 1.85429 1.96178 1.87445 1.88879 1.94223 1.93834 1.85419 1.96139 1.87483 1.88764 1.93861 1.93789 1.84803 1.96422 1.88531 1.88438 1.95395 1.91679 1.90614 1.91767 1.92350 1.84250 1.94927 1.91050 1.89769 1.92775 1.90402 1.87275 1.95372 1.90661 1.91626 1.92379 1.91642 1.84384 1.94949 1.89823 1.90999 1.90440 1.92757 1.87230 1.95053 1.89557 1.90670 1.91078 1.92412 1.87434 1.95061 1.90677 1.89562 1.92388 1.91087 1.87430 1.94518 1.90031 1.92511 1.90129 1.92520 1.86464 1.93794 1.92166 1.90706 1.92256 1.90874 1.86431 1.93794 1.90754 1.92123 1.90906 1.92261 1.86391 -1.05221 1.07126 -3.13182 1.15081 -1.04793 -3.09710 -0.96699 3.11745 1.06829 -3.11460 0.96984 -1.07932 -1.14896 1.05019 3.09883 0.96816 -3.11588 -1.06723 3.11581 -0.96823 1.08042 1.09931 -1.10049 -3.14144 -0.96942 3.11397 1.07301 -3.11383 0.96956 -1.07139 0.96212 -1.17310 3.09730 -3.13632 1.01164 -1.00115 -1.06080 3.08716 1.07437 -0.97069 -3.11116 1.13124 3.12438 0.98391 -1.05687 1.05729 -1.08318 -3.12397 -0.96468 -3.10039 1.16843 3.13216 0.99645 -1.01792 1.05805 -1.07766 -3.09202 0.96782 -1.13507 3.10785 -3.12689 1.05340 -0.98687 -1.06032 3.11997 1.07971 0.97170 -1.13805 3.10576 -3.12639 1.04705 -0.99232 -1.04781 3.12562 1.08625 -0.97367 -3.10753 1.13627 3.12402 0.99015 -1.04923 1.04490 -1.08896 -3.12835 -0.94520 1.15250 -3.08990 1.18952 -2.99597 -0.95518 -3.07045 -0.97274 1.06805 0.96380 3.09777 -1.14303 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0.00018 0.00083 0.00048 0.00083 0.00029 -0.00006 0.00029 2.81695 1.87166 2.95240 2.95222 2.93550 2.92723 2.92291 2.10377 2.92686 2.92267 2.10400 2.92338 2.92358 2.10501 2.92380 2.10238 2.09302 2.92208 2.09489 2.09438 2.92368 2.09298 2.10207 2.92214 2.09450 2.09490 2.92290 2.09168 2.09450 2.92279 2.09459 2.09180 2.09692 2.09246 2.09264 2.09907 2.09892 2.09270 1.88741 1.91516 1.91727 1.83258 1.92867 1.93399 1.93395 1.94280 1.93696 1.85474 1.96168 1.87419 1.88829 1.94306 1.93887 1.85449 1.96166 1.87380 1.88659 1.93895 1.93807 1.84844 1.96415 1.88489 1.88393 1.95405 1.91712 1.90575 1.91772 1.92342 1.84249 1.94949 1.91104 1.89772 1.92750 1.90379 1.87244 1.95391 1.90665 1.91641 1.92366 1.91642 1.84358 1.94968 1.89814 1.91051 1.90425 1.92727 1.87211 1.95068 1.89546 1.90723 1.91067 1.92400 1.87399 1.95079 1.90724 1.89550 1.92378 1.91077 1.87395 1.94530 1.90054 1.92514 1.90136 1.92536 1.86401 1.93780 1.92175 1.90725 1.92247 1.90908 1.86393 1.93787 1.90771 1.92128 1.90933 1.92258 1.86351 -1.04921 1.07446 -3.12846 1.15136 -1.04756 -3.09657 -0.96546 3.11880 1.06979 -3.11605 0.96821 -1.08080 -1.14987 1.05068 3.09853 0.96570 -3.11694 -1.06909 3.11631 -0.96633 1.08152 1.09884 -1.10125 3.14119 -0.96774 3.11535 1.07461 -3.11529 0.96781 -1.07294 0.96192 -1.17367 3.09678 -3.13608 1.01152 -1.00122 -1.06141 3.08618 1.07344 -0.96982 -3.11049 1.13198 3.12499 0.98431 -1.05640 1.05860 -1.08207 -3.12279 -0.96214 -3.09784 1.17119 3.13313 0.99744 -1.01673 1.06080 -1.07489 -3.08905 0.96653 -1.13624 3.10667 -3.12645 1.05396 -0.98631 -1.06165 3.11876 1.07849 0.97062 -1.13901 3.10500 -3.12702 1.04654 -0.99264 -1.04932 3.12423 1.08506 -0.97288 -3.10705 1.13697 3.12428 0.99010 -1.04906 1.04602 -1.08815 -3.12732 -0.94563 1.15238 -3.09063 1.18961 -2.99556 -0.95538 -3.07038 -0.97237 1.06781 0.96375 3.09757 -1.14353 3.09499 -1.05438 0.98771 -1.13449 0.99933 3.04141 0.94564 -1.15189 3.09050 3.07160 0.97408 -1.06671 -1.18769 2.99797 0.95718 -0.96153 1.14641 -3.09521 1.13767 -3.03758 -0.99601 -3.09206 -0.98413 1.05744 -0.96283 -3.09623 1.14338 1.13793 -0.99547 -3.03905 -3.08758 1.06221 -0.98137 0.96413 -1.14285 3.09705 3.08880 0.98182 -1.06146 -1.13682 3.03939 0.99611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000707 0.000058 0.006682 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.208692e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 2 36 3 4 5 6 7 15 8 9 16 10 11 17 12 18 19 13 20 21 12 22 23 14 24 25 13 26 27 14 28 29 30 31 32 33 34 35 1.4887 0.9907 1.563 1.5626 1.5537 1.5491 1.5466 1.1131 1.5488 1.5465 1.1133 1.5468 1.5469 1.114 1.5472 1.1126 1.1076 1.5463 1.1087 1.1084 1.5471 1.1076 1.1125 1.5464 1.1085 1.1087 1.5468 1.1069 1.1085 1.5467 1.1085 1.1069 1.1098 1.1072 1.1073 1.1109 1.1109 1.1073 -DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 2 2 2 10 10 11 3 3 3 12 12 18 3 3 3 13 13 20 4 4 4 12 12 22 4 4 4 14 14 24 5 5 5 13 13 26 5 5 5 14 14 28 6 6 6 8 8 30 7 7 7 10 10 32 9 9 9 11 11 34 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 3 4 5 4 5 5 6 7 15 7 15 15 8 9 16 9 16 16 10 11 17 11 17 17 12 18 19 18 19 19 13 20 21 20 21 21 12 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 8 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 108.22 109.8217 109.8874 105.077 110.4295 110.7504 110.7465 111.3119 110.9584 106.243 112.4017 107.3983 108.2199 111.2814 111.0586 106.237 112.3791 107.4198 108.1536 111.0743 111.0329 105.8845 112.5417 108.0202 107.9668 111.9531 109.8239 109.2139 109.8744 110.2087 105.5673 111.6847 109.4638 108.7297 110.4521 109.0925 107.3009 111.9401 109.2406 109.7936 110.2249 109.8031 105.6442 111.6975 108.7604 109.4346 109.1141 110.4414 107.2749 111.7573 108.6082 109.2456 109.4799 110.2441 107.3919 111.7619 109.2498 108.6111 110.2301 109.4847 107.3892 111.4508 108.8798 110.3007 108.9361 110.3061 106.8359 111.036 110.1031 109.2667 110.1548 109.363 106.8171 111.0356 109.2939 110.0782 109.3811 110.1575 106.7941 -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 = -0.0001|-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 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 36 36 36 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 9 9 9 16 16 16 2 2 2 8 8 8 16 16 16 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 4 5 6 7 15 6 7 15 6 7 15 8 9 16 8 9 16 8 9 16 10 11 17 10 11 17 10 11 17 12 18 19 12 18 19 12 18 19 13 20 21 13 20 21 13 20 21 12 22 23 12 22 23 12 22 23 14 24 25 14 24 25 14 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 8 30 31 8 30 31 8 30 31 10 32 33 10 32 33 10 32 33 6 30 31 6 30 31 6 30 31 11 34 35 11 34 35 11 34 35 7 32 33 7 32 33 7 32 33 9 34 35 9 34 35 9 34 -60.2871 61.3785 -179.4398 65.9364 -60.0422 -177.4505 -55.4044 178.617 61.2086 -178.4534 55.568 -61.8404 -65.8305 60.1715 177.5501 55.4714 -178.5265 -61.148 178.5227 -55.4753 61.9033 62.9856 -63.0535 180.0085 -55.5438 178.4171 61.4791 -178.4091 55.5518 -61.3862 55.1256 -67.2137 177.4622 -179.698 57.9627 -57.3614 -60.7795 176.8811 61.557 -55.6165 -178.2564 64.8152 179.0138 56.374 -60.5545 60.578 -62.0619 -178.9903 -55.2722 -177.6393 66.946 179.4596 57.0924 -58.3223 60.622 -61.7451 -177.1598 55.4523 -65.0347 178.0668 -179.1577 60.3552 -56.5432 -60.7516 178.7614 61.8629 55.674 -65.2057 177.947 -179.1287 59.9915 -56.8557 -60.0353 179.0849 62.2377 -55.7873 -178.0486 65.1034 178.9929 56.7316 -60.1165 59.8683 -62.3929 -179.241 -54.1562 66.0333 -177.0381 68.1543 -171.6562 -54.7276 -175.9236 -55.734 61.1946 55.2219 177.4894 -65.4905 177.2953 -60.4372 56.5828 -64.9973 57.2702 174.2902 54.2336 -65.9228 177.1123 176.0375 55.8811 -61.0838 -67.9792 171.8644 54.8995 -55.1007 65.6519 -177.3542 65.1793 -174.0681 -57.0743 -177.1381 -56.3855 60.6083 -55.1732 -177.4107 65.4824 65.1983 -57.0392 -174.1461 -176.8723 60.8902 -56.2168 55.2299 -65.4712 177.4374 176.9278 56.2267 -60.8647 -65.1514 174.1474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 172.13849999999996 AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:36OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443580 0.000000 2.457028 1.556115 0.000000 2.457016 1.556106 2.554823 0.000000 2.376730 1.552694 2.558835 2.558832 0.000000 2.996964 2.546471 1.538806 2.976573 3.922897 0.000000 2.915014 2.534127 1.538721 3.913580 2.973953 2.540443 0.000000 2.996968 2.546476 2.976576 1.538816 3.922905 2.541097 4.396906 0.000000 2.915000 2.534128 3.913591 1.538731 2.973961 4.396909 5.068247 2.540458 0.000000 2.848756 2.532065 2.973440 3.916260 1.538929 4.396638 2.530405 5.078522 4.391954 0.000000 2.848730 2.532059 3.916262 2.973445 1.538930 5.078511 4.391940 4.396652 2.530416 2.542540 0.000000 3.574689 2.972352 2.536810 2.536818 4.408865 1.534450 3.904123 1.534452 3.904139 5.301048 5.301055 0.000000 3.458849 2.960590 2.533385 4.400378 2.533604 3.902576 1.535584 5.301502 5.295177 1.534938 3.903730 5.070053 0.000000 3.458822 2.960585 4.400387 2.533396 2.533603 5.301503 5.295169 3.902595 1.535590 3.903728 1.534939 5.070072 5.067005 0.000000 3.400356 2.174770 1.116875 2.782979 2.782130 2.168281 2.170738 3.341272 4.195476 3.336184 4.194823 2.782543 2.770042 4.534308 0.000000 3.400356 2.174774 2.782991 1.116882 2.782131 3.341285 4.195474 2.168290 2.170747 4.194819 3.336198 2.782562 4.534299 2.770059 2.543264 0.000000 3.342905 2.171832 2.783853 2.783837 1.116733 4.197772 3.340261 4.197768 3.340249 2.173518 2.173516 4.542113 2.774675 2.774660 2.539359 2.539343 0.000000 2.721076 2.842323 2.181826 3.418108 4.263950 1.106966 2.759256 2.848033 4.620339 4.570201 5.270341 2.178508 4.190577 5.593888 3.091802 4.055994 4.782879 0.000000 4.000501 3.507113 2.178005 3.975255 4.729681 1.106042 2.781835 3.496117 5.447691 5.016776 6.014469 2.175100 4.204228 6.293564 2.496151 4.152076 4.870865 1.763494 0.000000 3.928615 3.500623 2.182791 4.729014 3.981715 2.772658 1.104003 5.019175 6.010966 3.490321 5.449472 4.208829 2.179129 6.297057 2.518178 4.884735 4.167617 3.070623 2.555739 0.000000 2.588308 2.795391 2.174214 4.222839 3.374494 2.773596 1.109025 4.552765 5.218041 2.795632 4.567018 4.188280 2.170714 5.541079 3.089998 4.753316 4.021820 2.529900 3.123726 1.774875 0.000000 4.000501 3.507114 3.975253 2.178015 4.729687 3.496115 5.447682 1.106038 2.781853 6.014476 5.016794 2.175103 6.293556 4.204254 4.152057 2.496155 4.870854 3.852240 4.328643 6.029084 5.653483 0.000000 2.721091 2.842336 3.418119 2.181834 4.263967 2.848035 4.620349 1.106965 2.759265 5.270370 4.570216 2.178507 5.593905 4.190590 4.055988 3.091811 4.782884 2.709824 3.852241 5.300521 4.505639 1.763486 0.000000 2.588301 2.795399 4.222853 2.174220 3.374516 4.552762 5.218049 2.773602 1.109024 4.567055 2.795653 4.188285 5.541104 2.170719 4.753318 3.090005 4.021821 4.505622 5.653483 6.203683 5.129596 3.123732 2.529904 0.000000 3.928604 3.500623 4.729025 2.182801 3.981717 5.019185 6.010965 2.772678 1.104002 5.449480 3.490330 4.208853 6.297059 2.179134 4.884734 2.518181 4.167595 5.300521 6.029100 6.888551 6.203678 2.555768 3.070636 1.774870 0.000000 2.505876 2.789137 3.372963 4.220219 2.170146 4.573914 2.797513 5.226818 4.537469 1.110155 2.763117 5.543642 2.174338 4.181749 4.017840 4.748404 3.089343 4.476013 5.261101 3.801066 2.604190 6.211233 5.182529 4.438353 5.638653 0.000000 3.843217 3.497728 3.981739 4.732473 2.182610 5.453429 3.491150 6.020543 5.016606 1.103696 2.780066 6.303597 2.179865 4.210313 4.164281 4.884026 2.521500 5.670529 6.032012 4.333991 3.798258 6.889815 6.252530 5.249975 6.035134 1.775297 0.000000 3.843191 3.497725 4.732479 3.981747 2.182613 6.020534 5.016593 5.453445 3.491161 2.780059 1.103695 6.303607 4.210315 2.179869 4.884039 4.164300 2.521509 6.252501 6.889811 6.035130 5.249934 6.032034 5.670544 3.798276 4.334000 3.098328 2.560669 0.000000 2.505832 2.789120 4.220204 3.372962 2.170146 5.226786 4.537439 4.573919 2.797528 2.763121 1.110158 5.543633 4.181744 2.174346 4.748391 4.017850 3.089342 5.182477 6.211203 5.638625 4.438296 5.261116 4.476020 2.604217 3.801083 2.518103 3.098351 1.775297 0.000000 4.334233 3.412591 2.834224 2.834236 4.630970 2.174439 4.249631 2.174441 4.249653 5.596668 5.596682 1.107403 5.267115 5.267144 2.622355 2.622376 4.491337 3.089687 2.480296 4.433698 4.775006 2.480299 3.089685 4.775017 4.433728 6.033990 6.509755 6.509775 6.033989 0.000000 4.331961 3.970970 3.494307 3.494317 5.459345 2.174464 4.708219 2.174467 4.708236 6.290293 6.290299 1.106283 6.002065 6.002085 3.795521 3.795539 5.643228 2.484847 2.514500 4.883214 4.853297 2.514507 2.484844 4.853301 4.883243 6.435105 7.324090 7.324099 6.435094 1.765833 0.000000 4.206275 3.960907 3.491247 5.452259 3.491531 4.707924 2.174067 6.293548 6.286422 2.173719 4.709465 6.002494 1.106075 6.000610 3.781857 5.635729 3.786604 4.851791 4.882928 2.507139 2.489762 7.318355 6.491722 6.435271 7.319444 2.495752 2.508016 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3.521642 4.743157 2.182173 3.994622 5.043476 6.052328 2.787223 1.108659 5.489203 3.514615 4.227215 6.340410 2.194957 4.847169 2.507374 4.137960 5.351493 6.048023 6.909115 6.274981 2.544766 3.112356 1.785400 0.000000 2.577216 2.823484 3.396986 4.260835 2.170376 4.638179 2.830896 5.299995 4.608635 1.106861 2.803178 5.621834 2.181630 4.238870 4.019808 4.751987 3.079473 4.565884 5.306964 3.845438 2.654307 6.275141 5.279313 4.538081 5.711173 0.000000 3.911513 3.512117 3.990208 4.738078 2.179850 5.487176 3.512723 6.049999 5.038038 1.108462 2.788833 6.340939 2.192652 4.223427 4.144823 4.849571 2.505555 5.734510 6.046598 4.360512 3.838830 6.902127 6.309946 5.301077 6.048829 1.785299 0.000000 3.910883 3.511815 4.738591 3.989873 2.179992 6.050864 5.037199 5.485874 3.512630 2.787963 1.108516 6.340691 4.223725 2.192418 4.850247 4.146117 2.505941 6.313580 6.902509 6.049327 5.296085 6.045632 5.731111 3.840086 4.360157 3.120797 2.544300 0.000000 2.576090 2.821965 4.260145 3.394581 2.170517 5.299661 4.606435 4.634087 2.830526 2.804276 1.106936 5.619373 4.239005 2.181654 4.751283 4.018838 3.079119 5.282403 6.274970 5.709335 4.531651 5.302223 4.559722 2.655956 3.845735 2.578985 3.123921 1.785372 0.000000 4.390781 3.429993 2.849329 2.848728 4.641024 2.176359 4.267160 2.177051 4.265421 5.616569 5.615671 1.109753 5.292957 5.292081 2.611900 2.610085 4.455964 3.096916 2.488587 4.425144 4.801823 2.490604 3.096844 4.800811 4.421474 6.078537 6.507387 6.507512 6.076316 0.000000 4.397256 4.009517 3.524970 3.524545 5.494673 2.192818 4.758532 2.192846 4.757902 6.348782 6.347704 1.107226 6.061921 6.061564 3.802677 3.801322 5.632450 2.500511 2.544212 4.911640 4.914940 2.543772 2.500444 4.914559 4.910479 6.523521 7.369518 7.369106 6.520836 1.780244 0.000000 4.277355 3.999261 3.517798 5.491537 3.519476 4.755259 2.189591 6.349596 6.348538 2.190648 4.756571 6.061386 1.107313 6.058929 3.805336 5.633484 3.801246 4.916942 4.908434 2.539792 2.498435 7.367006 6.567273 6.525164 7.370036 2.503452 2.540664 4.907208 4.912971 6.274961 6.929558 0.000000 4.300508 3.420704 2.843759 4.634976 2.846986 4.263149 2.181509 5.613946 5.612662 2.183151 4.265759 5.293460 1.110940 5.287961 2.615749 4.454319 2.611540 4.808432 4.415598 2.504056 3.091980 6.499784 6.115553 6.076929 6.504600 3.095328 2.500341 4.420103 4.800410 5.225847 6.276296 1.781051 0.000000 4.303055 3.421924 4.636337 2.845679 2.847154 5.615770 5.613035 4.264999 2.181830 4.265131 2.183231 5.294665 5.288137 1.110859 4.455575 2.618380 2.609456 6.121130 6.499997 6.506884 6.073878 4.418093 4.810496 3.092328 2.503052 4.799693 4.418402 2.500359 3.095454 5.226628 6.277602 6.271133 5.218746 0.000000 4.279519 3.999427 5.491994 3.517632 3.519558 6.350523 6.347683 4.754291 2.189323 4.756564 2.190610 6.060580 6.058995 1.107344 5.633781 3.805924 3.799345 6.572595 7.366993 7.370356 6.520411 4.906636 4.916822 2.497229 2.540399 4.912591 4.907350 2.540273 2.503628 6.273744 6.928737 6.928199 6.271292 1.780745 0.000000 0.990660 2.029748 2.664154 2.673736 3.287993 2.668124 3.284088 2.675942 3.302464 3.805707 3.811674 3.172292 4.175923 4.189348 3.666660 3.673300 4.127373 2.139481 3.681960 4.140006 2.841950 3.691123 2.146666 2.866030 4.160374 3.456542 4.845487 4.849620 3.461744 4.094692 3.733630 4.890351 4.928730 4.941201 4.905369 0.000000 0.8270216 0.8260869 0.4743524 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7963 LenP2D= 27432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.06D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -582.663337685657 -582.752155665818 -0.088817980161 -583.015646847306 -0.263491181488 -583.020238236708 -0.004591389403 -583.024505423408 -0.004267186700 -583.024635458437 -0.000130035029 -583.024652867919 -0.000017409482 -583.024310068924 0.000342798995 -583.024310533165 -0.000000464241 -583.024310528399 0.000000004766 -583.024310588075 -0.000000059677 -583.024310588769 -0.000000000693 -583.024310588843 -0.000000000074 -583.024310588850 -0.000000000008 -583.024310589 14 5.802160444432e+02 -3.418495745220e+03 1.223859080005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79083587e-01 -5.26064670e-01 2.96378455e-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 8 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 0.005178298 0.010044430 -0.018690253 0.000091622 -0.000322804 0.022431309 -0.003914538 0.002105173 -0.000226082 0.003959649 -0.002022969 -0.000210513 0.001352233 0.002855050 -0.002514798 -0.002223456 -0.001305334 0.004778897 -0.002205636 0.001805110 0.000695721 0.000344785 -0.002570096 0.004839057 0.002725808 -0.000883907 0.000827342 -0.000324348 0.002104721 -0.001638047 0.001870059 0.000866459 -0.001634541 -0.005161458 -0.009757579 -0.001102137 -0.004993766 0.008005418 -0.003303327 0.009369860 0.000392850 -0.003243161 0.000599241 -0.000572577 -0.003219136 -0.000730743 0.000188983 -0.003205011 -0.000533794 -0.001093254 -0.003024878 -0.000489115 0.000052543 -0.003022866 -0.000936747 0.000914614 0.000010798 -0.002585455 -0.001197787 0.001683947 0.000964489 -0.000261065 0.000644500 0.001323147 -0.000254792 0.000014067 0.000190175 -0.000273172 -0.003134853 -0.000749737 0.000644017 0.000563939 0.000481313 -0.002786091 0.001677349 -0.000109616 -0.000982737 0.002132146 0.002046698 0.001690232 0.002088364 0.000277802 0.002662435 0.002114024 -0.000779879 -0.000627938 0.002116677 0.000812570 0.001554633 0.001347907 -0.000764999 -0.001459727 -0.000374324 -0.000960075 0.001370247 -0.000414373 0.000569474 -0.001278008 0.002826010 -0.001315826 -0.000217027 0.002783909 0.001678720 -0.000024257 -0.000417303 -0.005056754 -0.009365792 -0.004200359 0.022431309 0.003998815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -583.027777966683 -583.027812011925 -0.000034045242 -583.027814492000 -0.000002480075 -583.027825651002 -0.000011159002 -583.027825717636 -0.000000066633 -583.027825720100 -0.000000002464 -583.027825720351 -0.000000000251 -583.027825720348 0.000000000003 -583.027825720371 -0.000000000023 -583.027825720 9 5.798435034476e+02 -3.400176646505e+03 1.214929690768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.745688 -9.939367 -9.891497 -9.891319 -9.891307 -9.890601 -9.890354 -9.885875 -9.879707 -9.879637 -9.878402 -9.878282 -9.873079 -9.873042 -0.915047 -0.759801 -0.722227 -0.718710 -0.658967 -0.657456 -0.647513 -0.588206 -0.545106 -0.534072 -0.532970 -0.493367 -0.485441 -0.481881 -0.434452 -0.415504 -0.402616 -0.393470 -0.391495 -0.375113 -0.374322 -0.369125 -0.339752 -0.327740 -0.327172 -0.322238 -0.316003 -0.311050 -0.296968 -0.296563 -0.288196 -0.287721 -0.277748 -0.269262 -0.265827 -0.264530 -0.256906 -0.237608 -0.227063 -0.202651 0.038485 0.083240 0.091088 0.092917 0.105655 0.108798 0.118131 0.131098 0.136292 0.139141 0.143151 0.144313 0.149798 0.152870 0.161931 0.168556 0.176218 0.176663 0.177431 0.181412 0.186057 0.190454 0.192128 0.197260 0.204123 0.209627 0.213629 0.214556 0.232700 0.236602 0.238585 0.244828 0.244849 0.251755 0.253258 0.270427 0.273964 0.282708 0.292339 0.298331 0.309513 0.327078 0.328422 0.361954 0.364464 0.367144 0.368011 0.372706 0.375727 0.381161 0.390080 0.397904 0.444139 0.448425 0.451400 0.458268 0.472284 0.479911 0.480541 0.495894 0.509056 0.509840 0.519210 0.528527 0.529780 0.552181 0.569499 0.570801 0.608963 0.628232 0.636798 0.646926 0.707074 0.759063 0.763206 0.812816 0.815818 0.853160 0.857826 0.881657 0.920765 0.922804 0.925313 0.959663 0.970983 0.971753 1.017956 1.027445 1.039994 1.049243 1.071396 1.087610 1.095207 1.111675 1.115856 1.132574 1.135528 1.155340 1.164001 1.178768 1.179224 1.200792 1.202018 1.210770 1.216720 1.220118 1.227800 1.307360 1.368232 1.392355 1.464312 1.470034 1.511797 1.527040 1.538832 1.865014 22.441204 22.580523 22.583315 22.621683 22.625196 22.629865 22.687171 22.689117 22.701005 22.702111 22.739177 22.739393 22.752484 41.627691 29.117028 15.959442 15.957163 15.957144 15.958356 15.957290 15.957312 15.957112 15.958214 15.958238 15.957310 15.957331 15.957090 15.957443 2.460764 1.434926 1.316648 1.322950 1.412181 1.424064 1.509172 1.455591 1.398194 1.385512 1.363484 1.343572 1.257877 1.285916 1.174061 0.993025 1.103993 1.074441 1.039226 1.040836 0.994440 1.084982 1.389724 1.087005 1.277254 1.300320 1.305268 1.292282 1.238925 1.371460 1.183270 1.206395 1.303977 1.314992 1.265101 1.239905 1.449436 1.634400 1.541201 2.078509 1.403345 1.250126 1.090605 1.076923 1.105524 1.138748 1.118011 1.307055 1.611442 0.955809 1.002999 0.942781 1.177074 1.208996 1.317620 1.174091 1.466167 1.584197 1.194350 1.580667 1.143347 1.247406 1.203031 1.137227 1.035762 1.220598 1.233068 1.335867 1.549074 1.496174 1.278003 1.469335 1.804111 1.443566 1.335456 1.359391 1.391800 1.231195 1.592295 1.635564 1.946535 1.523104 1.452533 1.618831 1.464978 1.624495 1.838518 2.215880 1.849999 2.168191 1.817224 1.802215 2.682767 2.007077 2.042273 2.437914 2.037873 2.381200 2.438770 1.483603 2.247401 2.215819 1.941277 2.422868 1.749222 1.678787 2.424888 2.392002 2.069881 2.005300 2.109612 1.909177 2.276451 1.940911 1.957232 2.847801 2.564571 2.680997 1.877211 2.539104 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13234 0.85937 0.94007 0.94775 1.28817 1.14759 1.00020 0.49212 0.37289 0.30093 1.17451 0.81373 0.73012 0.58064 0.90021 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0.51503 0.27794 0.51496 0.27829 0.51558 0.27541 0.51423 0.29419 0.51437 0.27516 0.51481 0.29815 0.51148 0.28039 0.51439 0.27548 0.51419 0.29391 0.51144 0.28002 0.51483 0.29826 0.51113 0.26454 0.51505 0.29739 0.51503 0.29745 0.51111 0.26448 0.51343 0.28947 0.51502 0.27731 0.51526 0.28274 0.51413 0.29715 0.51417 0.29698 0.51525 0.28272 0.49005 0.19321 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 O 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 -0.481446 0.255593 -0.102242 -0.100161 -0.098884 -0.482682 -0.435423 -0.482753 -0.435972 -0.450584 -0.450412 -0.423454 -0.427767 -0.428225 0.207030 0.206751 0.209002 0.191582 0.210465 0.187034 0.208132 0.210130 0.191899 0.208539 0.186914 0.224333 0.187555 0.187520 0.224417 0.197103 0.207672 0.202002 0.188716 0.188854 0.202029 0.316734 0.00000 -2.80207073e-01 -5.17967193e-01 3.77968838e-01 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AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:36OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000286972 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:36OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9148.inp" -scrdir="/scratch/" chk=000286972-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 000286972 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 16 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 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 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 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 (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| 0.001146 0.000201 0.024234 0.003762 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.476091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.3756348910 184 424 184 54 54 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 36 36 36 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 0 172.13849999999996 AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:36OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488701 0.000000 2.497471 1.563029 0.000000 2.498123 1.562604 2.567070 0.000000 2.415285 1.553721 2.564750 2.564340 0.000000 3.052438 2.569615 1.549134 2.994013 3.943334 0.000000 2.982822 2.562143 1.546648 3.942528 2.989217 2.572573 0.000000 3.051403 2.568505 2.993726 1.548781 3.942394 2.556996 4.440009 0.000000 2.986967 2.563238 3.943498 1.546534 2.989816 4.441438 5.124678 2.571845 0.000000 2.915592 2.556396 2.987950 3.940741 1.546841 4.437349 2.549651 5.124219 4.437530 0.000000 2.915590 2.555807 3.940820 2.986912 1.546896 5.124719 4.436299 4.435328 2.549584 2.572974 0.000000 3.642300 3.009389 2.566261 2.565732 4.442123 1.547191 3.948383 1.547143 3.947624 5.353400 5.352413 0.000000 3.534478 2.998857 2.559421 4.438077 2.561053 3.945451 1.546324 5.353099 5.351825 1.546772 3.946003 5.125521 0.000000 3.536773 2.999228 4.438629 2.559548 2.561079 5.354139 5.351210 3.945004 1.546356 3.945915 1.546665 5.125107 5.121799 0.000000 3.428451 2.157614 1.113086 2.763038 2.769013 2.161008 2.169705 3.323044 4.179857 3.330270 4.183229 2.784369 2.787697 4.531064 0.000000 3.429010 2.157308 2.762389 1.113286 2.769094 3.321815 4.179347 2.161134 2.168881 4.183240 3.330463 2.782884 4.530755 2.788348 2.490545 0.000000 3.367245 2.145320 2.758344 2.757194 1.113965 4.175600 3.322252 4.174668 3.320396 2.167889 2.167232 4.530035 2.782265 2.780117 2.494595 2.493761 0.000000 2.773416 2.873689 2.192460 3.442943 4.297097 1.112648 2.807503 2.872865 4.686267 4.632830 5.340235 2.191404 4.250004 5.668273 3.090057 4.047411 4.775912 0.000000 4.051131 3.523677 2.180827 3.992376 4.739252 1.107624 2.791194 3.516810 5.487796 5.038656 6.048920 2.191939 4.224273 6.337062 2.492096 4.129776 4.837695 1.768132 0.000000 3.996018 3.521309 2.182657 4.743487 3.995140 2.787126 1.108669 5.043128 6.053228 3.514846 5.489010 4.228900 2.195071 6.341100 2.510184 4.848486 4.141815 3.107206 2.546710 0.000000 2.652263 2.826292 2.172892 4.261301 3.392304 2.808845 1.108352 4.611523 5.297984 2.823956 4.630318 4.241316 2.177328 5.617731 3.082839 4.747724 4.008868 2.586504 3.135345 1.785624 0.000000 4.049735 3.522977 3.993052 2.180855 4.738911 3.517002 5.487426 1.107612 2.788671 6.048884 5.036619 2.192097 6.337121 4.223476 4.132734 2.493891 4.837710 3.882996 4.357382 6.049309 5.711933 0.000000 2.769039 2.869759 3.439149 2.191674 4.293598 2.870269 4.679974 1.112535 2.809003 5.336418 4.629114 2.190357 5.663042 4.249931 4.045519 3.089902 4.772796 2.740731 3.881053 5.345556 4.583759 1.768935 0.000000 2.660186 2.830170 4.265160 2.173266 3.395964 4.615492 5.301018 2.806988 1.108453 4.635487 2.825817 4.241287 5.621957 2.177712 4.750731 3.082654 4.009890 4.593027 5.715508 6.278207 5.240554 3.129329 2.586677 0.000000 4.000593 3.521643 4.743158 2.182173 3.994622 5.043475 6.052327 2.787224 1.108660 5.489202 3.514615 4.227216 6.340410 2.194957 4.847169 2.507374 4.137960 5.351493 6.048023 6.909114 6.274981 2.544766 3.112356 1.785401 0.000000 2.577216 2.823484 3.396986 4.260835 2.170376 4.638179 2.830896 5.299995 4.608634 1.106861 2.803177 5.621834 2.181631 4.238870 4.019808 4.751987 3.079473 4.565884 5.306965 3.845437 2.654307 6.275141 5.279313 4.538081 5.711173 0.000000 3.911513 3.512118 3.990208 4.738079 2.179850 5.487176 3.512723 6.050000 5.038039 1.108463 2.788834 6.340940 2.192652 4.223427 4.144823 4.849571 2.505556 5.734511 6.046599 4.360512 3.838830 6.902127 6.309946 5.301077 6.048830 1.785299 0.000000 3.910884 3.511816 4.738591 3.989873 2.179993 6.050864 5.037199 5.485874 3.512630 2.787964 1.108516 6.340692 4.223725 2.192418 4.850248 4.146118 2.505942 6.313581 6.902510 6.049327 5.296085 6.045632 5.731111 3.840086 4.360157 3.120797 2.544301 0.000000 2.576090 2.821965 4.260144 3.394581 2.170517 5.299660 4.606434 4.634087 2.830525 2.804276 1.106935 5.619373 4.239005 2.181653 4.751282 4.018838 3.079119 5.282403 6.274970 5.709334 4.531651 5.302222 4.559721 2.655955 3.845734 2.578984 3.123922 1.785372 0.000000 4.390781 3.429993 2.849329 2.848728 4.641024 2.176359 4.267160 2.177050 4.265422 5.616569 5.615671 1.109753 5.292957 5.292082 2.611900 2.610085 4.455964 3.096916 2.488587 4.425144 4.801823 2.490604 3.096844 4.800811 4.421474 6.078537 6.507387 6.507513 6.076315 0.000000 4.397256 4.009517 3.524971 3.524545 5.494673 2.192818 4.758532 2.192845 4.757903 6.348782 6.347703 1.107226 6.061921 6.061565 3.802677 3.801321 5.632450 2.500511 2.544212 4.911640 4.914940 2.543772 2.500444 4.914559 4.910479 6.523521 7.369518 7.369106 6.520836 1.780244 0.000000 4.277354 3.999261 3.517798 5.491538 3.519476 4.755259 2.189591 6.349596 6.348538 2.190647 4.756571 6.061386 1.107314 6.058929 3.805336 5.633484 3.801246 4.916942 4.908434 2.539792 2.498434 7.367006 6.567272 6.525163 7.370036 2.503452 2.540664 4.907208 4.912971 6.274961 6.929559 0.000000 4.300508 3.420704 2.843758 4.634976 2.846986 4.263149 2.181509 5.613946 5.612662 2.183151 4.265759 5.293460 1.110940 5.287961 2.615749 4.454319 2.611540 4.808431 4.415597 2.504056 3.091979 6.499784 6.115552 6.076929 6.504600 3.095328 2.500341 4.420104 4.800410 5.225847 6.276296 1.781052 0.000000 4.303056 3.421925 4.636338 2.845679 2.847155 5.615771 5.613035 4.264999 2.181831 4.265131 2.183232 5.294666 5.288137 1.110859 4.455575 2.618381 2.609456 6.121131 6.499997 6.506884 6.073878 4.418094 4.810496 3.092329 2.503053 4.799693 4.418403 2.500359 3.095454 5.226629 6.277603 6.271133 5.218746 0.000000 4.279518 3.999427 5.491994 3.517632 3.519558 6.350522 6.347683 4.754291 2.189323 4.756563 2.190610 6.060580 6.058994 1.107343 5.633781 3.805924 3.799345 6.572595 7.366993 7.370355 6.520411 4.906635 4.916821 2.497228 2.540399 4.912591 4.907351 2.540273 2.503628 6.273744 6.928737 6.928199 6.271291 1.780745 0.000000 0.990659 2.029747 2.664154 2.673736 3.287992 2.668124 3.284088 2.675942 3.302463 3.805707 3.811673 3.172292 4.175923 4.189348 3.666659 3.673300 4.127372 2.139481 3.681960 4.140005 2.841950 3.691123 2.146665 2.866029 4.160374 3.456541 4.845488 4.849619 3.461743 4.094692 3.733630 4.890351 4.928730 4.941201 4.905368 0.000000 C13H22O 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 0 172.13849999999996 AuxInfo=1/0/N:12,13,14,6,8,7,9,10,11,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)/rA:36OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6s8;s7s10;s9s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8270216 0.8260868 0.4743524 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= 8256 NPrTT= 40830 LenC2= 7963 LenP2D= 27432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.06D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -582.680754591213 -582.766057973042 -0.085303381828 -583.017688147708 -0.251630174667 -583.022315139640 -0.004626991931 -583.028064685952 -0.005749546312 -583.028234703859 -0.000170017907 -583.028253063283 -0.000018359425 -583.027762082785 0.000490980498 -583.027762727846 -0.000000645061 -583.027762725537 0.000000002310 -583.027762822876 -0.000000097339 -583.027762824509 -0.000000001633 -583.027762824749 -0.000000000240 -583.027762824768 -0.000000000019 -583.027762824751 0.000000000017 -583.027762825 15 5.798437951503e+02 -3.400176907259e+03 1.214929714393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024828. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.02D-15 1.00D-09 XBig12= 1.16D+02 2.43D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.02D-15 1.00D-09 XBig12= 6.59D+00 3.02D-01. 108 vectors produced by pass 2 Test12= 7.02D-15 1.00D-09 XBig12= 1.35D-02 9.88D-03. 108 vectors produced by pass 3 Test12= 7.02D-15 1.00D-09 XBig12= 2.90D-06 1.64D-04. 49 vectors produced by pass 4 Test12= 7.02D-15 1.00D-09 XBig12= 1.74D-10 1.61D-06. 3 vectors produced by pass 5 Test12= 7.02D-15 1.00D-09 XBig12= 1.25D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 484 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.390 -0.015 142.445 0.566 -0.002 110.415 213.824 -0.048 208.131 -0.222 0.033 216.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2297.300S 2018-04-15T22:23:06.000+02:00 -18.74569 -9.93935 -9.89149 -9.89132 -9.89131 -9.89060 -9.89036 -9.88587 -9.87970 -9.87963 -9.87839 -9.87828 -9.87308 -9.87304 -0.91505 -0.75980 -0.72223 -0.71871 -0.65897 -0.65746 -0.64751 -0.58821 -0.54511 -0.53407 -0.53297 -0.49337 -0.48544 -0.48188 -0.43445 -0.41549 -0.40262 -0.39348 -0.39149 -0.37511 -0.37433 -0.36912 -0.33975 -0.32774 -0.32717 -0.32224 -0.31600 -0.31105 -0.29697 -0.29656 -0.28820 -0.28772 -0.27775 -0.26926 -0.26583 -0.26453 -0.25691 -0.23761 -0.22706 -0.20266 0.03848 0.08324 0.09109 0.09293 0.10565 0.10880 0.11814 0.13109 0.13629 0.13914 0.14315 0.14432 0.14980 0.15287 0.16194 0.16855 0.17622 0.17666 0.17743 0.18141 0.18605 0.19045 0.19213 0.19726 0.20412 0.20963 0.21363 0.21455 0.23270 0.23660 0.23858 0.24483 0.24485 0.25176 0.25326 0.27043 0.27397 0.28271 0.29234 0.29833 0.30952 0.32710 0.32841 0.36195 0.36445 0.36714 0.36801 0.37271 0.37572 0.38117 0.39008 0.39791 0.44414 0.44844 0.45139 0.45828 0.47229 0.47990 0.48055 0.49590 0.50906 0.50984 0.51923 0.52853 0.52978 0.55219 0.56950 0.57082 0.60896 0.62825 0.63683 0.64693 0.70709 0.75906 0.76323 0.81281 0.81583 0.85316 0.85783 0.88168 0.92075 0.92281 0.92532 0.95967 0.97097 0.97176 1.01795 1.02746 1.04000 1.04925 1.07141 1.08761 1.09519 1.11168 1.11586 1.13257 1.13552 1.15533 1.16400 1.17877 1.17922 1.20080 1.20202 1.21077 1.21672 1.22012 1.22780 1.30734 1.36823 1.39236 1.46432 1.47003 1.51180 1.52705 1.53883 1.86502 22.44121 22.58052 22.58332 22.62169 22.62520 22.62987 22.68717 22.68912 22.70101 22.70212 22.73918 22.73940 22.75249 41.62769 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 O 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 -0.481519 0.256274 -0.102498 -0.100750 -0.098489 -0.482464 -0.435521 -0.482423 -0.435808 -0.450988 -0.450858 -0.423911 -0.427517 -0.427946 0.207066 0.206847 0.208890 0.191526 0.210450 0.187024 0.208131 0.210101 0.191827 0.208482 0.186871 0.224431 0.187620 0.187573 0.224523 0.197207 0.207722 0.201970 0.188658 0.188806 0.201994 0.316698 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 O C C C C C C C C C C C C C -0.164822 0.256274 0.104569 0.106096 0.110402 -0.080487 -0.040366 -0.080495 -0.040455 -0.038937 -0.038762 -0.018982 -0.036889 -0.037145 0.00000 5.90279847e-01 -7.34760752e-03 -3.75907062e-01 1.44389649e+02 -1.49804913e-02 1.42444718e+02 5.65857424e-01 -1.93194771e-03 1.10415138e+02 -23.8863 -0.0008 -0.0008 -0.0003 15.5152 21.2399 118.4883 122.6633 177.4266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 118.4763 122.6490 177.4226 190.7333 210.4347 243.6561 256.2320 296.4284 301.9344 309.8655 354.1926 356.2887 374.6452 375.9767 444.0733 456.2073 498.6354 533.4626 535.4077 558.7675 565.8023 687.3225 817.2135 823.4887 824.0786 828.4492 856.2910 860.2332 885.3314 888.4997 891.6130 939.4894 972.5195 977.0714 984.0018 1000.7954 1009.0380 1026.4882 1034.8597 1080.1956 1088.4017 1102.2118 1104.0592 1107.7889 1127.9969 1149.3349 1154.7062 1157.9021 1164.0789 1166.2333 1212.9406 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