Gaussian 09 GINC-KIMIK2019 CBGUSER 000237215 EM64L-G09RevD.01 10-Jan-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 188.13789999999995 0 1 AuxInfo=1/0/N:15,12,13,8,9,11,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:41OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-306.inp" -scrdir="/scratch/" chk=000237215.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237215 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 16 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 5 6 4 6 8 9 7 16 10 11 17 18 12 13 19 20 21 22 23 24 25 14 26 27 28 29 30 31 32 33 34 35 36 15 37 38 39 40 41 1.4581 1.4339 1.4463 1.4395 1.5627 1.5576 1.5369 1.5338 1.5473 1.1122 1.5342 1.5228 1.1032 1.1029 1.5348 1.5314 1.1187 1.0945 1.0974 1.0951 1.0987 1.0947 1.097 1.5323 1.1068 1.1087 1.0962 1.0951 1.0987 1.094 1.0939 1.0998 1.0951 1.0961 1.0986 1.5264 1.1105 1.1071 1.0961 1.0957 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 6 6 8 1 1 1 3 3 7 1 1 1 2 2 10 2 2 2 3 3 17 4 4 4 12 12 13 3 3 3 20 20 21 3 3 3 23 23 24 5 5 5 14 14 26 5 5 5 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 10 10 10 15 15 37 14 14 14 39 39 40 1 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 15 15 15 15 15 15 5 6 6 8 9 8 9 9 3 7 16 7 16 16 2 10 11 10 11 11 3 17 18 17 18 18 12 13 19 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 115.088 114.436 107.6751 108.93 113.1705 109.2228 107.7468 110.0049 107.6129 102.5438 107.9351 118.0665 109.5379 110.4861 108.209 105.3279 112.3058 110.1814 104.5079 116.1608 110.9156 108.9213 102.1739 111.7792 112.7383 109.8605 109.4307 111.4573 108.1416 110.283 108.0355 109.4045 111.951 111.1034 111.514 107.6757 107.1649 107.1896 111.3607 111.672 111.2471 107.1009 107.4009 107.8382 112.3803 108.7621 108.8279 111.0862 109.699 105.8524 110.5615 111.8285 110.9031 108.4196 108.1147 106.8567 112.0969 111.2919 110.2445 107.7559 107.4982 107.7694 111.9132 110.8212 111.4316 107.1546 107.9613 107.3383 111.6595 108.9915 110.1318 110.0819 109.8055 106.0113 111.5846 111.6982 111.0987 107.4 107.345 107.4865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 4 4 4 13 13 13 19 19 19 4 4 4 12 12 12 19 19 19 5 5 5 26 26 26 27 27 27 10 10 10 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 4 4 4 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 7 16 2 10 11 1 10 11 3 17 18 1 7 16 1 7 16 1 7 16 2 17 18 2 17 18 2 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 13 19 12 13 19 12 13 19 14 26 27 14 26 27 14 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 37 38 15 37 38 15 37 38 39 40 41 39 40 41 39 40 41 69.7907 -165.0156 -48.3446 -38.2437 -156.0666 76.5912 -29.9807 84.6893 -149.838 65.9044 -57.5242 -173.7142 -29.5453 -144.8549 87.5506 -147.8787 96.8117 -30.7827 89.4256 -25.884 -153.4784 -30.3663 91.4045 -144.2541 87.7785 -150.4506 -26.1092 -152.7497 -30.9788 93.3626 -56.8174 63.6096 -176.8764 -174.1733 -53.7463 65.7677 67.7612 -171.8118 -52.2978 67.2586 -173.0598 -52.5169 -173.8118 -54.1302 66.4126 -54.8382 64.8434 -174.6138 59.3191 -178.4305 -58.1366 177.3489 -60.4007 59.8932 -55.5089 66.7415 -172.9646 -65.695 170.8841 56.01 177.821 54.4 -60.474 59.2719 -64.1491 -179.0231 30.9624 151.8788 -88.9539 148.03 -91.0536 28.1137 -90.3599 30.5565 149.7238 66.3352 -172.9028 -53.375 -56.6153 64.1467 -176.3255 -176.1426 -55.3805 64.1472 -56.9517 -176.4969 64.0446 64.8062 -54.739 -174.1975 -176.4997 63.9551 -55.5034 176.879 55.0495 -60.8535 -61.009 177.1615 61.2585 55.6716 -66.1579 177.9391 -60.6959 59.5384 179.5493 60.5026 -179.2631 -59.2522 176.8496 -62.9161 57.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 246 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 9608 LenP2D= 31470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.62D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00277 0.00294 0.00314 0.00322 0.00357 0.00380 0.00415 0.00427 0.00797 0.01422 0.01873 0.03489 0.03610 0.03630 0.03939 0.04102 0.04484 0.04684 0.04772 0.04788 0.04874 0.05075 0.05210 0.05275 0.05339 0.05371 0.05479 0.05501 0.05530 0.05548 0.05572 0.05601 0.05628 0.05655 0.05725 0.05753 0.05835 0.06915 0.07809 0.08287 0.08529 0.08611 0.09533 0.11432 0.11698 0.12119 0.12434 0.13229 0.14093 0.15077 0.15399 0.15817 0.15921 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16036 0.16066 0.16106 0.16211 0.16496 0.17144 0.17853 0.18734 0.21566 0.21888 0.23236 0.24154 0.25521 0.27265 0.28580 0.28847 0.29136 0.29217 0.29500 0.29581 0.29755 0.30306 0.30618 0.31704 0.32394 0.32542 0.32779 0.32933 0.33036 0.33283 0.33366 0.33484 0.33751 0.33847 0.33891 0.33972 0.33985 0.34044 0.34061 0.34131 0.34137 0.34179 0.34188 0.34238 0.34249 0.34320 0.34339 0.34401 0.34516 0.35129 0.36139 0.37445 0.38940 RFO step: Lambda=-6.72650849D-08. 1 2 0.00078534 0.00000065 0.00000053 0.00000006 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 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 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 2.81788 2.78830 2.81185 2.78239 2.98493 2.95888 2.93083 2.92485 2.92909 2.10217 2.91486 2.89956 2.09437 2.08539 2.92739 2.92791 2.09449 2.08486 2.09064 2.09161 2.08600 2.09244 2.08944 2.92154 2.09214 2.09299 2.08272 2.08542 2.08420 2.09387 2.09017 2.08147 2.09229 2.08924 2.08450 2.91761 2.08979 2.09334 2.09109 2.09153 2.08920 1.97299 1.93434 1.85351 1.91984 1.97986 1.89538 1.86727 1.94326 1.88477 1.84614 1.89245 2.06863 1.87756 1.88857 1.89579 1.85203 1.96035 1.92441 1.83868 1.99185 1.94677 1.92512 1.83254 1.92108 1.93293 1.90337 1.92618 1.96508 1.88144 1.90703 1.88441 1.89768 1.96163 1.92335 1.92763 1.88624 1.88016 1.88235 1.96046 1.92146 1.93489 1.87333 1.88948 1.88142 2.00260 1.87813 1.88575 1.92295 1.90084 1.86876 1.92860 1.91605 1.93220 1.90463 1.89814 1.88340 1.93184 1.92528 1.93846 1.87986 1.88734 1.89952 1.93423 1.91407 1.97278 1.87649 1.88622 1.87670 1.95437 1.89866 1.91783 1.91965 1.90636 1.86484 1.93682 1.94097 1.94347 1.87774 1.88077 1.88126 1.24268 -2.80928 -0.78690 -0.66103 -2.72986 1.36566 -0.53590 1.48667 -2.63962 1.22547 -0.91506 -2.96326 -0.51889 -2.61539 1.52038 -2.56670 1.61998 -0.52744 1.52712 -0.56939 -2.71680 -0.60192 1.54092 -2.63617 1.46214 -2.67821 -0.57211 -2.72171 -0.57888 1.52722 -1.00622 1.09875 -3.10642 -3.02781 -0.92284 1.15517 1.20387 -2.97434 -0.89633 1.23616 -2.96050 -0.88027 -3.00906 -0.92254 1.15769 -0.94061 1.14591 -3.05705 0.94217 3.07817 -1.11198 3.05843 -1.08876 1.00428 -1.08284 1.05315 -3.13699 -1.04486 3.09150 1.07915 -3.09468 1.04168 -0.97067 1.12335 -1.02347 -3.03582 1.04665 -3.13492 -1.05737 3.10743 -1.07414 1.00342 -1.06233 1.03929 3.11684 1.10037 -3.10400 -0.99633 -1.06936 1.00945 3.11712 -3.13050 -1.05169 1.05598 -0.99542 -3.06444 1.12497 1.15133 -0.91770 -3.01147 -3.07905 1.13511 -0.95866 3.05575 0.93034 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0.00034 0.00029 0.00037 -0.00027 -0.00023 -0.00018 0.00002 0.00004 -0.00011 0.00014 0.00017 0.00013 -0.00012 0.00003 -0.00024 0.00001 0.00016 -0.00011 -0.00019 -0.00004 -0.00032 -0.00015 -0.00009 -0.00013 -0.00012 -0.00006 -0.00010 -0.00010 -0.00004 -0.00009 -0.00012 -0.00008 -0.00014 0.00000 0.00004 -0.00002 0.00005 0.00008 0.00002 0.00015 0.00013 0.00007 0.00003 0.00000 -0.00005 -0.00008 -0.00010 -0.00016 0.00048 0.00051 0.00050 0.00035 0.00038 0.00037 0.00057 0.00060 0.00059 0.00038 0.00055 0.00054 0.00039 0.00055 0.00054 0.00047 0.00064 0.00063 0.00132 0.00113 0.00119 0.00139 0.00120 0.00126 0.00127 0.00109 0.00115 0.00009 0.00006 0.00009 -0.00001 -0.00005 -0.00002 0.00012 0.00008 0.00011 0.00011 0.00010 0.00015 0.00015 0.00014 0.00019 0.00004 0.00003 0.00008 0.00093 0.00092 0.00097 0.00071 0.00070 0.00075 0.00079 0.00078 0.00083 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 -0.00020 -0.00031 0.00026 -0.00016 0.00001 0.00013 0.00001 0.00004 0.00002 0.00002 0.00001 0.00011 0.00004 0.00000 0.00005 -0.00011 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 -0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00010 -0.00012 -0.00010 0.00010 0.00003 -0.00007 -0.00003 0.00005 -0.00002 -0.00004 -0.00004 -0.00003 0.00002 0.00011 0.00002 0.00007 0.00018 -0.00007 0.00001 -0.00021 -0.00004 0.00011 0.00007 -0.00007 0.00000 -0.00005 -0.00003 0.00011 -0.00001 -0.00002 -0.00001 -0.00005 0.00006 -0.00003 -0.00007 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00009 -0.00014 0.00009 -0.00003 0.00016 0.00002 -0.00006 -0.00022 0.00009 -0.00002 0.00010 0.00011 -0.00005 0.00007 -0.00005 -0.00005 0.00008 0.00000 0.00006 -0.00006 -0.00004 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00004 -0.00005 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00031 0.00023 0.00032 -0.00023 -0.00019 -0.00010 0.00006 0.00012 -0.00017 0.00001 0.00005 0.00003 -0.00016 -0.00007 -0.00021 -0.00007 0.00002 -0.00012 -0.00025 -0.00015 -0.00030 -0.00004 0.00002 -0.00010 -0.00001 0.00004 -0.00007 0.00000 0.00005 -0.00006 -0.00002 -0.00001 -0.00005 0.00008 0.00010 0.00006 0.00013 0.00015 0.00011 0.00025 0.00023 0.00016 0.00012 0.00010 0.00004 0.00005 0.00003 -0.00004 0.00050 0.00053 0.00053 0.00042 0.00045 0.00045 0.00052 0.00055 0.00055 0.00051 0.00071 0.00072 0.00048 0.00069 0.00069 0.00066 0.00087 0.00087 0.00201 0.00181 0.00187 0.00214 0.00193 0.00199 0.00193 0.00172 0.00178 0.00017 0.00012 0.00014 0.00007 0.00002 0.00003 0.00014 0.00009 0.00011 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00006 -0.00005 -0.00002 0.00110 0.00106 0.00113 0.00082 0.00079 0.00086 0.00093 0.00089 0.00096 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00011 -0.00013 -0.00012 -0.00012 2.81767 2.78800 2.81211 2.78223 2.98493 2.95900 2.93084 2.92490 2.92911 2.10218 2.91486 2.89967 2.09441 2.08540 2.92744 2.92779 2.09451 2.08485 2.09064 2.09160 2.08602 2.09243 2.08943 2.92149 2.09211 2.09301 2.08276 2.08541 2.08418 2.09388 2.09018 2.08145 2.09229 2.08923 2.08449 2.91765 2.08976 2.09335 2.09109 2.09154 2.08919 1.97289 1.93422 1.85341 1.91994 1.97989 1.89531 1.86724 1.94332 1.88475 1.84610 1.89241 2.06860 1.87758 1.88868 1.89581 1.85210 1.96053 1.92434 1.83869 1.99164 1.94673 1.92522 1.83261 1.92101 1.93293 1.90331 1.92615 1.96519 1.88143 1.90701 1.88440 1.89763 1.96169 1.92333 1.92756 1.88624 1.88018 1.88237 1.96046 1.92145 1.93489 1.87332 1.88955 1.88137 2.00251 1.87799 1.88584 1.92292 1.90100 1.86878 1.92854 1.91583 1.93229 1.90461 1.89824 1.88351 1.93179 1.92535 1.93841 1.87981 1.88742 1.89953 1.93429 1.91400 1.97274 1.87648 1.88624 1.87672 1.95434 1.89866 1.91783 1.91969 1.90639 1.86479 1.93684 1.94097 1.94343 1.87774 1.88077 1.88128 1.24299 -2.80904 -0.78659 -0.66126 -2.73005 1.36556 -0.53584 1.48679 -2.63979 1.22548 -0.91500 -2.96323 -0.51905 -2.61546 1.52016 -2.56678 1.62000 -0.52756 1.52687 -0.56954 -2.71710 -0.60196 1.54093 -2.63627 1.46213 -2.67816 -0.57218 -2.72172 -0.57882 1.52716 -1.00624 1.09875 -3.10646 -3.02773 -0.92274 1.15523 1.20400 -2.97419 -0.89622 1.23641 -2.96027 -0.88011 -3.00894 -0.92244 1.15772 -0.94057 1.14593 -3.05709 0.94267 3.07870 -1.11145 3.05885 -1.08831 1.00473 -1.08232 1.05371 -3.13644 -1.04435 3.09222 1.07987 -3.09420 1.04236 -0.96998 1.12401 -1.02261 -3.03495 1.04866 -3.13311 -1.05550 3.10957 -1.07221 1.00541 -1.06040 1.04101 3.11862 1.10055 -3.10388 -0.99620 -1.06929 1.00946 3.11715 -3.13036 -1.05160 1.05609 -0.99546 -3.06447 1.12497 1.15131 -0.91770 -3.01144 -3.07911 1.13506 -0.95868 3.05685 0.93140 -1.10448 -1.10404 3.05370 1.01782 0.94090 -1.18454 3.06277 -1.06101 1.02859 3.12710 1.05232 -3.14126 -1.04275 3.09375 -1.09983 0.99868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000012 0.004266 0.000785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.194538e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 5 6 4 6 8 9 7 16 10 11 17 18 12 13 19 20 21 22 23 24 25 14 26 27 28 29 30 31 32 33 34 35 36 15 37 38 39 40 41 1.4912 1.4755 1.488 1.4724 1.5796 1.5658 1.5509 1.5478 1.55 1.1124 1.5425 1.5344 1.1083 1.1035 1.5491 1.5494 1.1084 1.1033 1.1063 1.1068 1.1039 1.1073 1.1057 1.546 1.1071 1.1076 1.1021 1.1036 1.1029 1.108 1.1061 1.1015 1.1072 1.1056 1.1031 1.5439 1.1059 1.1077 1.1066 1.1068 1.1056 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 4 5 4 4 4 6 6 8 1 1 1 3 3 7 1 1 1 2 2 10 2 2 2 3 3 17 4 4 4 12 12 13 3 3 3 20 20 21 3 3 3 23 23 24 5 5 5 14 14 26 5 5 5 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 10 10 10 15 15 37 14 14 14 39 39 40 1 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 15 15 15 15 15 15 5 6 6 8 9 8 9 9 3 7 16 7 16 16 2 10 11 10 11 11 3 17 18 17 18 18 12 13 19 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 113.044 110.8295 106.1985 109.9985 113.4378 108.5974 106.9867 111.3407 107.9892 105.7762 108.4296 118.524 107.576 108.2072 108.6209 106.1133 112.3195 110.2606 105.3487 114.1246 111.5418 110.3011 104.997 110.0699 110.7486 109.0549 110.3617 112.5907 107.7984 109.2646 107.9687 108.7288 112.393 110.2 110.4449 108.0736 107.7253 107.8508 112.3259 110.0916 110.8609 107.3338 108.2595 107.7974 114.7406 107.6087 108.0456 110.1768 108.9098 107.072 110.5009 109.7813 110.7071 109.1275 108.7552 107.9107 110.6863 110.3105 111.0654 107.7081 108.1365 108.8346 110.8232 109.668 113.0317 107.5148 108.0727 107.5267 111.9769 108.7855 109.8836 109.988 109.2261 106.8473 110.9716 111.2095 111.3525 107.5866 107.7601 107.7883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 6 6 6 5 5 5 6 6 6 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 4 4 4 13 13 13 19 19 19 4 4 4 12 12 12 19 19 19 5 5 5 26 26 26 27 27 27 10 10 10 37 37 37 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 4 4 4 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 7 16 2 10 11 1 10 11 3 17 18 1 7 16 1 7 16 1 7 16 2 17 18 2 17 18 2 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 13 19 12 13 19 12 13 19 14 26 27 14 26 27 14 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 37 38 15 37 38 15 37 38 39 40 41 39 40 41 39 40 71.2001 -160.9597 -45.0863 -37.8742 -156.4095 78.2463 -30.7046 85.18 -151.2392 70.2142 -52.4289 -169.7822 -29.73 -149.8509 87.1112 -147.0613 92.8178 -30.2201 87.4975 -32.6234 -155.6613 -34.4874 88.2881 -151.0416 83.7745 -153.45 -32.7796 -155.9427 -33.1672 87.5031 -57.6519 62.9539 -177.9846 -173.4807 -52.8749 66.1865 68.9769 -170.4173 -51.3558 70.827 -169.6243 -50.436 -172.4066 -52.8579 66.3305 -53.8932 65.6555 -175.1561 53.9823 176.3659 -63.7116 175.2351 -62.3813 57.5412 -62.0423 60.3413 -179.7362 -59.8658 177.1301 61.831 -177.3123 59.6836 -55.6154 64.3634 -58.6407 -173.9397 59.9687 -179.6177 -60.5827 178.0428 -61.5435 57.4915 -60.8669 59.5467 178.5817 63.0468 -177.8464 -57.0858 -61.2699 57.837 178.5976 -179.3643 -60.2574 60.5032 -57.0332 -175.5797 64.4561 65.9663 -52.5802 -172.5444 -176.4164 65.0372 -54.9271 175.0816 53.3045 -63.3465 -63.3042 174.9187 58.2676 53.8568 -67.9203 175.4286 -60.7846 58.9404 179.1761 60.3001 -179.9749 -59.7391 177.2664 -63.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,12,13,8,9,11,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:41OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333224 0.000000 2.438643 2.469684 0.000000 1.458131 2.655584 1.562663 0.000000 1.433895 1.446303 3.002451 2.440337 0.000000 2.584535 1.439519 1.557628 2.519160 2.426220 0.000000 2.345242 4.158079 2.666668 1.547262 3.677931 3.875260 0.000000 3.705385 3.225950 1.536948 2.522385 4.053622 2.522859 3.496917 0.000000 3.267866 3.725785 1.533808 2.584692 4.107202 2.497042 2.960470 2.515491 0.000000 2.360656 2.444668 4.057052 3.680371 1.534155 3.170516 4.682210 5.300487 4.804789 0.000000 2.456077 2.348196 3.993047 3.127829 1.522756 3.619949 4.264076 4.663878 5.300373 2.594685 0.000000 2.767104 4.833246 3.973035 2.515895 3.969767 4.945050 1.534826 4.746389 4.446193 4.895835 4.138844 0.000000 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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 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 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 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 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AuxInfo=1/0/N:15,12,13,8,9,11,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:41OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406915 0.000000 2.484631 2.512473 0.000000 1.491155 2.690597 1.579556 0.000000 1.475507 1.487967 3.053160 2.474501 0.000000 2.589134 1.472375 1.565770 2.515259 2.437214 0.000000 2.425461 4.220421 2.689944 1.550007 3.754758 3.905808 0.000000 3.769930 3.219473 1.550928 2.564370 4.092160 2.530993 3.506726 0.000000 3.302267 3.783561 1.547766 2.614463 4.162056 2.502646 3.038079 2.558922 0.000000 2.412400 2.486535 4.125554 3.740639 1.542477 3.183314 4.832279 5.346435 4.884217 0.000000 2.500209 2.403543 4.070542 3.175504 1.534381 3.674004 4.301827 4.742234 5.377095 2.582294 0.000000 2.817726 4.901474 4.017059 2.544245 4.032583 4.974346 1.549109 4.810419 4.511003 5.011787 4.168651 0.000000 3.835149 5.170697 3.246329 2.578410 5.009114 4.732360 1.549381 3.422519 3.478167 6.231370 5.400438 2.526676 0.000000 2.955899 3.892493 5.177956 4.440511 2.601042 4.528344 5.143051 6.492383 5.774964 1.546012 3.188184 4.919491 6.657305 0.000000 4.325644 5.042935 6.348975 5.808504 3.959587 5.531703 6.463956 7.729099 6.731180 2.561332 4.626355 6.285721 7.998306 1.543931 0.000000 2.123638 2.704065 2.189446 1.112419 2.606195 2.959381 2.171982 2.561245 3.505986 4.092664 2.771502 2.779186 2.807296 4.833856 6.299538 0.000000 2.655057 2.128035 2.207025 2.997780 2.635279 1.108292 4.181574 3.455306 2.539052 2.851898 4.101584 5.199209 5.196371 4.101684 4.880574 3.692354 0.000000 3.677926 2.055870 2.212175 3.442732 3.349443 1.103542 4.816716 2.585341 2.987604 4.006079 4.432820 5.967266 5.424094 5.452142 6.349421 3.723980 1.801306 0.000000 2.663622 4.604971 2.907494 2.163613 4.110762 4.038826 1.108354 3.978986 2.704024 4.903965 4.936114 2.165074 2.175275 5.124572 6.267654 3.076041 4.040777 4.966622 0.000000 4.235653 4.142402 2.219518 2.816149 4.796418 3.514906 3.292242 1.103261 2.913300 6.124314 5.303073 4.589709 2.738314 7.120346 8.420877 2.742388 4.355238 3.672536 3.845321 0.000000 3.893182 2.892056 2.194141 2.827734 3.876368 2.708578 3.979851 1.106318 3.512713 5.232626 4.232863 5.042474 3.979196 6.435604 7.731318 2.414288 3.785156 2.682405 4.637665 1.788421 0.000000 4.607329 3.751246 2.197660 3.534817 4.830985 2.823746 4.444724 1.106834 2.746010 5.926465 5.605134 5.830915 4.292368 7.178783 8.295588 3.639344 3.653335 2.471810 4.746133 1.784887 1.788782 0.000000 3.938988 4.673342 2.216337 2.984439 4.972662 3.492104 2.913415 2.792754 1.103866 5.809720 6.041793 4.440837 2.912518 6.576279 7.588392 3.798279 3.630147 3.927124 2.554798 2.716373 3.848664 3.003917 0.000000 4.151072 4.117218 2.190681 3.561133 4.765347 2.671009 4.134874 2.853501 1.107272 5.348777 6.046975 5.608325 4.459439 6.386061 7.203271 4.349968 2.633648 2.766902 3.793647 3.360532 3.801524 2.595650 1.781263 0.000000 3.031076 3.969685 2.199303 2.804296 4.025156 2.796882 3.055654 3.522545 1.105684 4.463619 5.360261 4.345954 3.855340 5.155221 5.980709 3.862687 2.417965 3.488743 2.412067 3.887636 4.365255 3.795351 1.790500 1.788016 0.000000 3.367613 2.701819 4.808408 4.562848 2.153633 3.637531 5.785168 5.853020 5.681378 1.107112 2.794494 5.955650 7.113653 2.190110 2.841004 4.739445 3.413047 4.232703 5.937945 6.718690 5.579689 6.353373 6.655913 6.017373 5.364497 0.000000 2.641286 2.676043 3.898999 3.854751 2.159713 2.854205 4.908220 5.232715 4.360683 1.107563 3.509504 5.343981 6.282158 2.174097 2.746296 4.433651 2.176122 3.623995 4.770416 6.058334 5.305195 5.658064 5.358007 4.684430 3.840394 1.781108 0.000000 2.769910 3.382470 4.785024 3.634604 2.180258 4.528098 4.439418 5.576019 5.957790 2.852914 1.102130 3.930929 5.633594 2.878441 4.333450 3.320719 4.799990 5.389278 5.034913 6.018599 5.154208 6.500738 6.552388 6.730551 5.793385 3.176645 3.866463 0.000000 3.445046 2.648617 4.773361 4.122719 2.172159 4.090761 5.356320 5.316764 6.121117 2.832182 1.103555 5.269787 6.402472 3.561508 4.801219 3.669252 4.526771 4.655031 5.971502 5.986965 4.665475 6.065135 6.868107 6.657336 6.141952 2.592068 3.796070 1.797106 0.000000 2.778122 2.627974 3.854089 2.907349 2.183459 3.779560 3.989181 4.215594 5.279984 3.532265 1.102911 3.908660 4.827472 4.188299 5.669696 2.155052 4.440786 4.458491 4.815522 4.638695 3.595452 5.156792 5.802163 5.987152 5.453849 3.792250 4.328675 1.792418 1.784057 0.000000 3.231041 4.955688 4.342238 2.823163 4.151292 5.260926 2.200032 4.861718 5.120236 5.307374 3.901909 1.108027 2.786950 5.289634 6.751584 2.599794 5.670336 6.184594 3.095355 4.594493 4.877770 5.947469 5.060581 6.182136 5.126459 6.121750 5.805237 3.660537 4.955488 3.425099 0.000000 3.819187 5.971017 4.861364 3.508955 5.098437 5.930446 2.193767 5.607569 5.109186 5.977018 5.244557 1.106070 2.752127 5.734140 7.000680 3.795441 6.088151 6.912530 2.505568 5.235633 5.940296 6.587499 4.848505 6.215494 4.889725 6.958882 6.247236 4.917624 6.343126 4.979867 1.787922 0.000000 2.431659 4.703669 4.261870 2.777914 3.574732 4.911757 2.199899 5.290348 4.760822 4.295898 3.755157 1.101465 3.497786 3.965565 5.289149 3.122458 4.970615 5.977785 2.516141 5.274054 5.467160 6.281422 4.902230 5.823106 4.389234 5.262600 4.690474 3.334307 4.836550 3.784382 1.789066 1.795338 0.000000 4.149018 5.178597 3.560094 2.819693 5.097741 4.967994 2.201388 3.373591 4.160227 6.473052 5.207152 2.828293 1.107194 6.964384 8.397731 2.593494 5.616527 5.580374 3.102546 2.601168 3.660388 4.323937 3.703852 5.072922 4.667931 7.249749 6.668235 5.483616 6.149033 4.447125 2.635398 3.174831 3.838534 0.000000 4.606301 6.187078 4.272901 3.526689 5.880005 5.746853 2.185393 4.499637 4.283309 7.016189 6.224264 2.699926 1.105576 7.255193 8.554521 3.787633 6.110139 6.473981 2.539618 3.749873 5.073959 5.314399 3.579074 5.266875 4.513009 7.954740 7.067667 6.307141 7.268481 5.679892 3.040772 2.458638 3.724727 1.784646 0.000000 4.256729 5.272730 3.002094 2.909184 5.373531 4.566341 2.225907 2.980541 2.943094 6.558711 5.954737 3.510447 1.103069 7.155002 8.424077 3.258826 5.034352 5.096279 2.523588 2.201708 3.764153 3.637440 2.163755 3.775713 3.531541 7.413513 6.451561 6.335838 6.890044 5.399841 3.837441 3.746704 4.380285 1.788966 1.781455 0.000000 2.556109 4.156051 4.892701 4.003380 2.792204 4.557449 4.410959 6.282459 5.325139 2.171226 3.475666 4.111066 5.955922 1.105868 2.184929 4.538237 4.108274 5.585944 4.285795 6.777946 6.366378 7.024771 6.003665 6.057633 4.616427 3.091928 2.545920 3.067333 4.126709 4.302822 4.639977 4.819559 3.110489 6.370002 6.442127 6.498609 0.000000 3.406679 4.250567 5.733180 4.806885 2.886971 5.146000 5.489662 6.910653 6.517324 2.186824 2.897703 5.015953 6.954206 1.107748 2.176514 4.975435 4.909325 6.051648 5.651156 7.488995 6.708330 7.683920 7.263475 7.189519 5.994199 2.517471 3.092773 2.309660 3.169556 3.915573 5.185479 5.838892 4.049923 7.117609 7.530239 7.569739 1.777674 0.000000 4.440242 5.160697 6.193185 5.859513 4.249812 5.361817 6.478502 7.642150 6.342265 2.831963 5.209931 6.504364 7.993863 2.197981 1.106557 6.507668 4.535868 6.137017 6.116528 8.353844 7.778864 8.103265 7.218775 6.715595 5.507564 3.231449 2.561069 5.058111 5.451837 6.197007 7.105998 7.174324 5.566062 8.509570 8.543996 8.300851 2.540997 3.103641 0.000000 4.969851 5.208788 6.857206 6.424186 4.293918 5.843078 7.253607 8.144212 7.355375 2.821124 4.829175 7.116497 8.758698 2.201165 1.106789 6.807252 5.245984 6.531617 7.139379 8.922170 8.036908 8.655133 8.283100 7.730921 6.692240 2.652004 3.079651 4.633630 4.747948 5.920695 7.477393 7.905169 6.149649 9.076759 9.391995 9.155570 3.111701 2.551686 1.785929 0.000000 4.996588 5.999373 7.176484 6.480151 4.791518 6.497037 6.940459 8.579198 7.506303 3.527541 5.290533 6.556940 8.488699 2.202034 1.105555 6.966602 5.853441 7.368393 6.713928 9.192347 8.598612 9.205310 8.283783 8.053576 6.692632 3.844784 3.776070 4.791974 5.518690 6.311435 7.038945 7.150055 5.492714 8.908564 8.932193 8.999841 2.542628 2.515978 1.786910 1.787418 0.000000 0.8128124 0.3983410 0.3391098 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10153 NPrTT= 49848 LenC2= 9577 LenP2D= 31276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.81D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -660.087600705522 -660.225987026326 -0.138386320803 -660.517254797170 -0.291267770845 -660.518150538231 -0.000895741061 -660.521765622433 -0.003615084202 -660.521859393593 -0.000093771159 -660.521864602676 -0.000005209084 -660.521911189436 -0.000046586760 -660.521911800928 -0.000000611492 -660.521911759966 0.000000040962 -660.521911948554 -0.000000188589 -660.521911952231 -0.000000003677 -660.521911952528 -0.000000000297 -660.521911952548 -0.000000000019 -660.521911952541 0.000000000007 -660.521911953 15 6.577376105899e+02 -3.888575084421e+03 1.395026218931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.49917519e-01 -7.68877054e-02 -1.38219208e-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 8 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 1 1 1 1 0.006846901 -0.014542155 -0.015239164 0.003499737 0.018383506 0.021305353 -0.006928947 0.006100504 -0.000846990 0.001319968 -0.004330625 -0.004471617 0.007220961 0.005466922 -0.000739916 0.000926944 0.002984719 -0.002321257 -0.002563726 0.002365031 0.000901622 -0.001825823 0.001342970 0.003225219 -0.001589908 -0.004764537 -0.003657659 0.002004105 0.001653887 0.002175933 0.003274816 -0.005433622 0.009326662 0.008198031 -0.001504144 -0.003194324 -0.005082894 0.000320382 -0.005022533 -0.002926996 -0.005039757 -0.000211533 0.003126667 -0.003509405 -0.001331477 -0.004753428 -0.000327105 -0.000253472 -0.002385147 0.000640997 -0.006630514 -0.005021309 0.000480337 -0.005599418 -0.001085387 0.001707703 0.006997070 -0.004709092 -0.003865091 0.000733967 0.002973655 0.000254193 0.005359933 -0.001654889 0.006614132 -0.003763612 -0.001667244 0.001227856 -0.002407825 0.000037908 0.007703480 -0.001186978 0.004477056 -0.001649800 -0.003456523 0.000442936 -0.001453732 0.002568947 -0.001461316 -0.001753659 0.000578246 0.001856970 -0.004998742 -0.000544996 0.005335758 0.001719669 0.001030255 -0.002932316 0.001693258 -0.000489198 -0.003739227 0.000561012 0.008201313 -0.003944414 -0.005949806 -0.003592270 0.001772891 -0.000352629 -0.000571484 -0.000722407 0.000372324 0.007671829 -0.001931298 -0.005679695 -0.002446765 -0.003883363 -0.000563251 0.000753524 0.001321514 0.002219063 0.000309989 0.000785750 0.000619254 0.000642722 -0.002555637 0.002093039 -0.005845891 0.004285205 0.004920121 0.002919790 0.003656997 -0.005726602 -0.000876959 0.021305353 0.004807483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.533658260627 -660.533673114340 -0.000014853713 -660.533672764487 0.000000349854 -660.533673214419 -0.000000449933 -660.533673219058 -0.000000004639 -660.533673219600 -0.000000000542 -660.533673219699 -0.000000000099 -660.533673219684 0.000000000015 -660.533673220 8 6.570190376236e+02 -3.857874130225e+03 1.380152743661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.754912 -18.754768 -9.992193 -9.941289 -9.932561 -9.912080 -9.900449 -9.885542 -9.884766 -9.882868 -9.882513 -9.879895 -9.879715 -9.877174 -9.872115 -0.959215 -0.889706 -0.751975 -0.709591 -0.707392 -0.669358 -0.620791 -0.615855 -0.607636 -0.598428 -0.595830 -0.533856 -0.516679 -0.497000 -0.464796 -0.451899 -0.427937 -0.421847 -0.408560 -0.393604 -0.390339 -0.375080 -0.367348 -0.364542 -0.350892 -0.348444 -0.343595 -0.339398 -0.335038 -0.330564 -0.326295 -0.318865 -0.315764 -0.311837 -0.300210 -0.295141 -0.288788 -0.286145 -0.282029 -0.278148 -0.276587 -0.272766 -0.236992 -0.214953 -0.191904 0.059709 0.064302 0.077203 0.091013 0.095504 0.100413 0.105841 0.115117 0.116285 0.120095 0.123431 0.125878 0.130151 0.133467 0.143591 0.145955 0.148067 0.152616 0.155795 0.162138 0.164124 0.170958 0.173588 0.176067 0.179325 0.187166 0.188505 0.191812 0.195679 0.203826 0.210214 0.216712 0.223093 0.228695 0.230255 0.234433 0.239708 0.242771 0.253096 0.256901 0.268633 0.272855 0.282092 0.285777 0.290137 0.299053 0.313755 0.320079 0.328582 0.331530 0.333083 0.343833 0.356710 0.363371 0.370274 0.374420 0.385436 0.386713 0.400989 0.407136 0.411340 0.419359 0.425138 0.439014 0.447083 0.461676 0.473694 0.487822 0.503489 0.512474 0.517887 0.539243 0.542782 0.556882 0.577745 0.608443 0.618084 0.665908 0.687533 0.722792 0.800001 0.827634 0.858005 0.867989 0.880345 0.891025 0.908961 0.914652 0.934650 0.953202 0.965898 0.984396 0.994890 1.007745 1.027397 1.031496 1.042722 1.055296 1.067632 1.078567 1.086557 1.091603 1.110874 1.119965 1.124887 1.135899 1.146241 1.158233 1.172360 1.178614 1.197807 1.208009 1.217664 1.225447 1.243565 1.249592 1.277699 1.306807 1.312809 1.323177 1.342015 1.353755 1.451752 1.477191 1.573432 1.717149 1.904359 22.444722 22.505314 22.559819 22.576123 22.622959 22.633522 22.635755 22.656398 22.661562 22.669412 22.694916 22.702614 22.732531 41.565234 41.626544 29.116910 29.116475 15.961631 15.959033 15.957678 15.959391 15.958756 15.956198 15.958582 15.956834 15.956137 15.954721 15.956029 15.957692 15.956686 2.276924 2.691580 1.393724 1.430321 1.404958 1.473821 1.360900 1.367098 1.367509 1.549352 1.522119 1.496415 1.353164 1.481471 1.294827 1.489287 1.116251 1.110340 1.072869 1.013538 1.027702 1.075372 1.100014 1.171914 1.089774 1.148402 1.181674 1.134552 1.181037 1.077410 1.216333 1.170751 1.260767 1.259687 1.392277 1.275452 1.292198 1.394197 1.518358 1.441793 1.326340 1.259405 2.061363 2.236019 2.267509 2.095718 1.693619 1.223971 1.103195 1.212232 1.183705 1.107545 1.129652 1.311361 1.179682 1.288498 1.156671 1.230029 1.457888 1.162245 1.195182 1.242413 0.966583 1.069390 1.396707 1.310495 1.031441 1.259943 1.274011 1.074045 1.021212 1.187389 1.179272 1.269775 1.339676 1.290928 1.287534 1.314877 1.387095 1.478634 1.602254 1.567710 1.268767 1.602246 1.614011 1.492112 1.605489 1.289646 1.293914 1.390852 1.417002 1.371531 1.610891 1.424576 1.752848 1.569375 1.528124 1.898199 1.812377 1.865905 1.729034 2.073422 1.836174 2.263853 1.560017 1.997403 2.628925 2.086245 2.110687 2.245285 2.105866 2.383772 2.304704 1.862134 2.280411 2.122522 1.913862 2.019740 2.059893 1.938259 1.961263 1.887008 1.936254 2.042863 2.247782 2.275468 2.618276 2.897807 2.894786 2.986211 2.961815 2.918575 2.879586 2.937310 3.004516 2.958612 2.866062 2.996904 2.972770 2.755884 2.855239 2.841867 2.774248 2.690615 2.700744 2.731609 2.674269 2.694210 2.710683 2.705191 2.716257 2.625124 2.668120 2.786727 2.726513 2.760317 2.712032 2.698523 2.843269 2.714085 2.884709 2.816133 2.788323 2.804549 2.857489 2.874924 2.950722 3.035265 2.967503 3.422083 5.355332 5.446345 57.410957 57.418323 57.406222 57.409448 57.394191 57.391491 57.388982 57.389829 57.395361 57.390742 57.386645 57.384368 57.394282 105.841591 105.843901 6.570190376236D+02 PT2888.500S 2018-01-10T08:48:13.000+01:00 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 O 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 H H H H -0.310332 -0.268097 0.413538 -0.068459 0.468262 -0.456383 -0.064466 -0.807254 -0.794690 -0.454489 -0.811520 -0.754307 -0.742465 -0.354019 -0.710794 0.200731 0.203085 0.220945 0.215353 0.242830 0.234297 0.215834 0.213609 0.220508 0.230027 0.212917 0.201108 0.230972 0.237388 0.239742 0.202222 0.215081 0.253912 0.212781 0.221399 0.212645 0.225656 0.206612 0.214496 0.211981 0.219342 0.00000 -9.91208 -9.90045 -9.88554 -9.88477 -9.88287 -9.88251 -9.87989 -9.87972 -9.87717 -9.87211 -0.95922 -0.88971 -0.75197 -0.70959 -0.70739 -0.66936 -0.62079 -0.61585 -0.60764 -0.59843 -0.59583 -0.53386 -0.51668 -0.49700 -0.46480 -0.45190 -0.42794 -0.42185 -0.40856 -0.39360 -0.39034 -0.37508 -0.36735 -0.36454 -0.35089 -0.34844 -0.34359 -0.33940 -0.33504 -0.33056 -0.32629 -0.31887 -0.31576 -0.31184 -0.30021 -0.29514 -0.28879 -0.28615 -0.28203 -0.27815 -0.27659 -0.27277 -0.23699 -0.21495 -0.19190 0.05971 0.06430 0.07720 0.09101 0.09550 0.10041 0.10584 0.11512 0.11628 0.12010 0.12343 0.12588 0.13015 0.13347 0.14359 0.14595 0.14807 0.15262 0.15580 0.16214 0.16412 0.17096 0.17359 0.17607 0.17932 0.18717 0.18850 0.19181 0.19568 0.20383 0.21021 0.21671 0.22309 0.22869 0.23025 0.23443 0.23971 0.24277 0.25310 0.25690 0.26863 0.27285 0.28209 0.28578 0.29014 0.29905 0.31376 0.32008 0.32858 0.33153 0.33308 0.34383 0.35671 0.36337 0.37027 0.37442 0.38544 0.38671 0.40099 0.40714 0.41134 0.41936 0.42514 0.43901 0.44708 0.46168 0.47369 0.48782 0.50349 0.51247 0.51789 0.53924 0.54278 0.55688 0.57774 0.60844 0.61808 0.66591 0.68753 0.72279 0.80000 0.82763 0.85800 0.86799 0.88034 0.89103 0.90896 0.91465 0.93465 0.95320 0.96590 0.98440 0.99489 1.00775 1.02740 1.03150 1.04272 1.05530 1.06763 1.07857 1.08656 1.09160 1.11087 1.11996 1.12489 1.13590 1.14624 1.15823 1.17236 1.17861 1.19781 1.20801 1.21766 1.22545 1.24356 1.24959 1.27770 1.30681 1.31281 1.32318 1.34202 1.35375 1.45175 1.47719 1.57343 1.71715 1.90436 22.44472 22.50531 22.55982 22.57612 22.62296 22.63352 22.63575 22.65640 22.66156 22.66941 22.69492 22.70261 22.73253 41.56523 41.62654 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 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0.63258 0.87112 0.88626 0.90997 0.08967 0.13427 0.17028 1.17420 0.81425 0.72619 0.70021 0.93064 0.92535 0.87319 0.23666 0.22438 0.15326 1.17426 0.81428 0.72380 0.70551 0.92850 0.87100 0.90250 0.23321 0.16262 0.20226 1.17426 0.81430 0.72399 0.70097 0.86728 0.92248 0.91322 0.14875 0.23355 0.22673 1.17429 0.81430 0.72374 0.61104 0.88215 0.87346 0.90145 0.09752 0.13414 0.15523 1.17426 0.81436 0.72446 0.68822 0.88484 0.91569 0.89845 0.17085 0.22598 0.19990 0.51684 0.30088 0.51629 0.27888 0.51666 0.26228 0.51707 0.26737 0.51440 0.24793 0.50960 0.25553 0.51086 0.27957 0.51314 0.26916 0.51072 0.27564 0.51018 0.25931 0.51182 0.28408 0.51281 0.28731 0.50978 0.26412 0.50804 0.26246 0.51021 0.26720 0.51041 0.29418 0.51146 0.28298 0.50916 0.23964 0.51008 0.28160 0.51084 0.27257 0.51504 0.26950 0.51209 0.25847 0.51570 0.28747 0.51091 0.27804 0.51101 0.27976 0.51126 0.27216 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 O 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 H H H H -0.323361 -0.276747 0.379778 -0.038941 0.420121 -0.429110 -0.090143 -0.786695 -0.785232 -0.409129 -0.758319 -0.717932 -0.725526 -0.367322 -0.697011 0.182282 0.204826 0.221067 0.215559 0.237664 0.234862 0.209570 0.217703 0.213642 0.230508 0.204103 0.199885 0.226102 0.229502 0.222595 0.195415 0.205566 0.251204 0.208315 0.216593 0.215456 0.229446 0.196839 0.211056 0.209235 0.216574 0.00000 -3.30455724e-01 -8.86902943e-02 -1.70862774e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8399 -0.2254 -0.4343 0.9721 -92.2675 -97.1060 -95.4571 -1.0257 0.9398 -3.3741 2.6760 -2.1625 -0.5136 -1.0257 0.9398 -3.3741 9.0894 11.9381 8.6817 -5.3492 1.1834 5.5256 2.5287 0.4953 -7.8238 -1.5144 -3236.1787 -1291.8374 -708.6928 38.6238 41.7166 12.6777 2.7757 4.5159 7.4720 -740.7176 -654.5677 -342.8159 8.1420 8.0042 13.9677 0 -660.5336732 4.263E-9 2.332E-5 1.9895677,-1.607732,-0.3818357,-0.7625619,0.6987319,-2.5085314 C01 [X(C13H26O2)] -0.3304557 -0.0886903 -0.1708628 @ 0.000020065 0.000061232 0.000037365 -0.000061554 0.000091618 -0.000019976 -0.000030063 -0.000018585 -0.000001513 0.000039196 -0.000006125 0.000010684 -0.000038545 -0.000134046 -0.000085903 0.000060770 0.000006255 0.000041999 -0.000018089 0.000020728 -0.000000762 -0.000002674 0.000011528 -0.000009625 0.000010771 -0.000004223 -0.000021409 0.000004735 -0.000006556 -0.000007475 -0.000017524 -0.000002134 0.000064104 0.000002479 -0.000013583 0.000004282 0.000019589 -0.000005224 -0.000005276 -0.000017241 -0.000005310 0.000025348 0.000011962 -0.000002268 0.000003329 0.000017180 0.000011206 0.000005496 0.000002089 -0.000004848 -0.000019843 0.000005412 0.000001576 -0.000013160 -0.000006097 -0.000009352 -0.000003806 0.000006592 0.000017092 -0.000005230 0.000000485 0.000006739 -0.000008855 0.000007062 0.000003459 -0.000015629 -0.000002700 0.000000308 -0.000006870 0.000007381 -0.000008225 -0.000011035 0.000008024 0.000000185 -0.000002737 -0.000008366 -0.000012056 0.000002604 0.000000582 0.000003864 -0.000006393 0.000015978 -0.000001343 -0.000003936 0.000003388 0.000004551 -0.000008555 -0.000002590 0.000010087 -0.000010686 -0.000014491 0.000005119 0.000009046 -0.000005153 -0.000002600 0.000013186 -0.000009868 0.000007916 0.000001949 -0.000007635 0.000007051 -0.000005960 0.000003958 0.000004442 0.000001931 0.000005051 0.000002285 -0.000006570 0.000000317 -0.000001685 0.000011794 -0.000011903 -0.000010045 0.000015760 0.000003774 -0.000012603 0.000006218 0.000003747 -0.000006907 0.000010030 -0.000006093 -0.000009522 0.000016081 188.13789999999995 AuxInfo=1/0/N:15,12,13,8,9,11,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:41OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000237215 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,12,13,8,9,11,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:41OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1021.inp" -scrdir="/scratch/" chk=000237215-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237215 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 16 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000262 0.000046 0.062743 0.015314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.394743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.1686478351 202 464 202 60 60 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 41 41 41 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 0 188.13789999999995 AuxInfo=1/0/N:15,12,13,8,9,11,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:41OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406916 0.000000 2.484631 2.512473 0.000000 1.491155 2.690598 1.579556 0.000000 1.475508 1.487967 3.053159 2.474501 0.000000 2.589134 1.472375 1.565770 2.515259 2.437214 0.000000 2.425461 4.220421 2.689943 1.550007 3.754758 3.905808 0.000000 3.769931 3.219474 1.550928 2.564371 4.092160 2.530993 3.506726 0.000000 3.302267 3.783560 1.547766 2.614464 4.162056 2.502646 3.038079 2.558922 0.000000 2.412399 2.486535 4.125554 3.740638 1.542476 3.183314 4.832278 5.346435 4.884217 0.000000 2.500209 2.403544 4.070542 3.175503 1.534381 3.674004 4.301827 4.742235 5.377096 2.582294 0.000000 2.817727 4.901475 4.017059 2.544245 4.032583 4.974347 1.549109 4.810419 4.511003 5.011787 4.168651 0.000000 3.835150 5.170698 3.246329 2.578410 5.009114 4.732360 1.549381 3.422519 3.478167 6.231370 5.400439 2.526676 0.000000 2.955899 3.892494 5.177956 4.440511 2.601043 4.528345 5.143051 6.492384 5.774965 1.546012 3.188184 4.919491 6.657305 0.000000 4.325644 5.042935 6.348975 5.808504 3.959588 5.531704 6.463957 7.729099 6.731181 2.561332 4.626355 6.285722 7.998307 1.543932 0.000000 2.123639 2.704065 2.189446 1.112419 2.606195 2.959382 2.171982 2.561246 3.505986 4.092664 2.771502 2.779186 2.807296 4.833856 6.299539 0.000000 2.655057 2.128035 2.207026 2.997780 2.635279 1.108292 4.181573 3.455306 2.539051 2.851898 4.101584 5.199209 5.196371 4.101684 4.880574 3.692354 0.000000 3.677926 2.055870 2.212175 3.442732 3.349444 1.103542 4.816716 2.585341 2.987604 4.006079 4.432821 5.967266 5.424094 5.452143 6.349421 3.723980 1.801306 0.000000 2.663622 4.604972 2.907494 2.163613 4.110763 4.038826 1.108354 3.978986 2.704025 4.903965 4.936114 2.165074 2.175275 5.124573 6.267655 3.076040 4.040776 4.966622 0.000000 4.235654 4.142403 2.219518 2.816150 4.796418 3.514906 3.292243 1.103261 2.913300 6.124314 5.303074 4.589710 2.738314 7.120347 8.420878 2.742389 4.355238 3.672536 3.845321 0.000000 3.893182 2.892057 2.194141 2.827735 3.876368 2.708577 3.979851 1.106318 3.512712 5.232625 4.232863 5.042474 3.979196 6.435604 7.731318 2.414288 3.785156 2.682405 4.637664 1.788421 0.000000 4.607329 3.751246 2.197661 3.534817 4.830985 2.823745 4.444724 1.106834 2.746010 5.926465 5.605135 5.830915 4.292369 7.178783 8.295589 3.639344 3.653336 2.471810 4.746133 1.784887 1.788782 0.000000 3.938989 4.673342 2.216337 2.984439 4.972663 3.492104 2.913415 2.792753 1.103866 5.809719 6.041793 4.440837 2.912518 6.576280 7.588393 3.798279 3.630147 3.927124 2.554799 2.716373 3.848663 3.003916 0.000000 4.151072 4.117218 2.190681 3.561133 4.765348 2.671009 4.134874 2.853501 1.107271 5.348777 6.046975 5.608325 4.459439 6.386062 7.203271 4.349968 2.633649 2.766902 3.793647 3.360532 3.801524 2.595650 1.781263 0.000000 3.031076 3.969685 2.199303 2.804296 4.025155 2.796881 3.055654 3.522545 1.105684 4.463619 5.360261 4.345955 3.855341 5.155221 5.980709 3.862687 2.417965 3.488742 2.412068 3.887637 4.365255 3.795351 1.790501 1.788016 0.000000 3.367613 2.701819 4.808408 4.562847 2.153633 3.637531 5.785168 5.853020 5.681378 1.107113 2.794494 5.955650 7.113654 2.190110 2.841004 4.739445 3.413047 4.232703 5.937945 6.718690 5.579689 6.353373 6.655913 6.017373 5.364497 0.000000 2.641285 2.676043 3.898999 3.854750 2.159713 2.854205 4.908220 5.232716 4.360683 1.107563 3.509504 5.343981 6.282158 2.174097 2.746296 4.433651 2.176122 3.623995 4.770416 6.058334 5.305195 5.658064 5.358007 4.684430 3.840393 1.781109 0.000000 2.769911 3.382471 4.785023 3.634604 2.180258 4.528098 4.439418 5.576020 5.957789 2.852914 1.102129 3.930929 5.633594 2.878441 4.333451 3.320718 4.799990 5.389278 5.034912 6.018599 5.154208 6.500739 6.552388 6.730551 5.793385 3.176645 3.866464 0.000000 3.445046 2.648617 4.773360 4.122718 2.172158 4.090761 5.356320 5.316765 6.121116 2.832182 1.103555 5.269787 6.402472 3.561508 4.801220 3.669252 4.526771 4.655032 5.971501 5.986965 4.665475 6.065135 6.868107 6.657336 6.141951 2.592067 3.796071 1.797107 0.000000 2.778122 2.627974 3.854088 2.907348 2.183458 3.779560 3.989181 4.215594 5.279983 3.532265 1.102911 3.908660 4.827471 4.188299 5.669696 2.155051 4.440785 4.458490 4.815521 4.638694 3.595452 5.156791 5.802162 5.987151 5.453848 3.792250 4.328675 1.792418 1.784057 0.000000 3.231042 4.955689 4.342238 2.823164 4.151292 5.260926 2.200032 4.861718 5.120236 5.307374 3.901910 1.108027 2.786950 5.289635 6.751585 2.599795 5.670337 6.184595 3.095355 4.594493 4.877770 5.947470 5.060581 6.182136 5.126459 6.121751 5.805238 3.660537 4.955488 3.425099 0.000000 3.819187 5.971018 4.861363 3.508954 5.098437 5.930446 2.193767 5.607569 5.109186 5.977017 5.244557 1.106070 2.752126 5.734140 7.000680 3.795440 6.088150 6.912529 2.505568 5.235633 5.940296 6.587499 4.848505 6.215494 4.889725 6.958882 6.247236 4.917624 6.343125 4.979867 1.787921 0.000000 2.431659 4.703669 4.261869 2.777913 3.574732 4.911756 2.199899 5.290348 4.760822 4.295897 3.755156 1.101465 3.497785 3.965565 5.289150 3.122458 4.970614 5.977785 2.516141 5.274054 5.467160 6.281422 4.902229 5.823105 4.389233 5.262600 4.690474 3.334307 4.836550 3.784382 1.789066 1.795338 0.000000 4.149018 5.178597 3.560093 2.819693 5.097740 4.967994 2.201388 3.373591 4.160227 6.473051 5.207152 2.828292 1.107194 6.964384 8.397731 2.593493 5.616526 5.580373 3.102545 2.601168 3.660388 4.323937 3.703852 5.072922 4.667930 7.249748 6.668235 5.483615 6.149032 4.447124 2.635398 3.174831 3.838533 0.000000 4.606301 6.187078 4.272900 3.526689 5.880005 5.746853 2.185392 4.499636 4.283309 7.016188 6.224264 2.699926 1.105575 7.255193 8.554521 3.787633 6.110138 6.473980 2.539617 3.749873 5.073958 5.314399 3.579074 5.266874 4.513009 7.954739 7.067666 6.307140 7.268480 5.679891 3.040772 2.458637 3.724726 1.784646 0.000000 4.256729 5.272730 3.002093 2.909184 5.373531 4.566341 2.225907 2.980541 2.943093 6.558710 5.954737 3.510447 1.103069 7.155002 8.424077 3.258826 5.034352 5.096278 2.523587 2.201708 3.764153 3.637441 2.163754 3.775713 3.531541 7.413513 6.451560 6.335837 6.890043 5.399840 3.837441 3.746703 4.380284 1.788966 1.781455 0.000000 2.556108 4.156052 4.892701 4.003379 2.792204 4.557450 4.410959 6.282459 5.325139 2.171226 3.475665 4.111066 5.955923 1.105868 2.184929 4.538237 4.108274 5.585944 4.285795 6.777947 6.366378 7.024771 6.003666 6.057633 4.616428 3.091928 2.545920 3.067333 4.126708 4.302822 4.639978 4.819559 3.110489 6.370001 6.442127 6.498608 0.000000 3.406679 4.250567 5.733180 4.806885 2.886970 5.146000 5.489662 6.910653 6.517324 2.186824 2.897702 5.015953 6.954206 1.107748 2.176516 4.975434 4.909324 6.051648 5.651157 7.488996 6.708330 7.683920 7.263475 7.189519 5.994199 2.517471 3.092773 2.309660 3.169555 3.915573 5.185479 5.838892 4.049924 7.117608 7.530239 7.569739 1.777674 0.000000 4.440242 5.160697 6.193185 5.859513 4.249813 5.361818 6.478503 7.642151 6.342266 2.831964 5.209931 6.504365 7.993864 2.197981 1.106557 6.507669 4.535868 6.137017 6.116529 8.353845 7.778865 8.103265 7.218776 6.715596 5.507565 3.231450 2.561070 5.058111 5.451838 6.197007 7.105998 7.174325 5.566062 8.509570 8.543996 8.300851 2.540998 3.103641 0.000000 4.969851 5.208787 6.857206 6.424185 4.293917 5.843078 7.253607 8.144212 7.355375 2.821124 4.829174 7.116496 8.758697 2.201164 1.106788 6.807251 5.245984 6.531617 7.139379 8.922169 8.036907 8.655132 8.283100 7.730921 6.692239 2.652004 3.079650 4.633629 4.747947 5.920695 7.477393 7.905168 6.149649 9.076758 9.391994 9.155569 3.111701 2.551686 1.785929 0.000000 4.996587 5.999373 7.176484 6.480150 4.791518 6.497037 6.940459 8.579198 7.506303 3.527541 5.290533 6.556940 8.488699 2.202034 1.105555 6.966603 5.853440 7.368393 6.713929 9.192348 8.598612 9.205310 8.283784 8.053576 6.692632 3.844785 3.776070 4.791974 5.518690 6.311435 7.038946 7.150055 5.492714 8.908564 8.932193 8.999841 2.542628 2.515978 1.786910 1.787418 0.000000 C13H26O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,12,13,8,9,11,14,10,6,7,4,3,5,2,1/E:(2,3)(4,5)/rA:41OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1s2;s2s3;s4;s3;s3;s5;s5;s7;s7;s10;s14;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8128124 0.3983410 0.3391098 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= 10153 NPrTT= 49848 LenC2= 9577 LenP2D= 31276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.81D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -660.118801863597 -660.247943244809 -0.129141381212 -660.527229213383 -0.279285968574 -660.528838266544 -0.001609053161 -660.533568279727 -0.004730013183 -660.533720171944 -0.000151892217 -660.533725832069 -0.000005660125 -660.533728091384 -0.000002259315 -660.533626431478 0.000101659907 -660.533627170189 -0.000000738711 -660.533627146728 0.000000023460 -660.533627209115 -0.000000062387 -660.533627210516 -0.000000001400 -660.533627210855 -0.000000000339 -660.533627210858 -0.000000000003 -660.533627210856 0.000000000003 -660.533627211 16 6.570192378037e+02 -3.857874313080e+03 1.380152800231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 939524096 MDV= 729183529 LenX= 729183529 LenY= 729142284 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= 20503 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391173. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 1.27D+02 2.24D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 1.31D+01 3.78D-01. 123 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 1.93D-02 1.15D-02. 123 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 2.91D-06 1.07D-04. 46 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 8.76D-11 1.16D-06. 3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 5.77D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 541 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.346 -2.562 142.698 -2.286 2.566 130.038 232.304 -2.908 225.542 -5.021 -1.331 220.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3052.800S 2018-01-10T09:01:10.000+01:00 -18.75491 -18.75477 -9.99219 -9.94129 -9.93256 -9.91208 -9.90044 -9.88553 -9.88476 -9.88287 -9.88251 -9.87989 -9.87972 -9.87717 -9.87211 -0.95921 -0.88971 -0.75197 -0.70959 -0.70739 -0.66936 -0.62079 -0.61586 -0.60764 -0.59843 -0.59583 -0.53386 -0.51668 -0.49700 -0.46479 -0.45190 -0.42794 -0.42184 -0.40856 -0.39360 -0.39034 -0.37508 -0.36735 -0.36454 -0.35089 -0.34844 -0.34360 -0.33940 -0.33504 -0.33057 -0.32629 -0.31886 -0.31576 -0.31184 -0.30021 -0.29514 -0.28879 -0.28614 -0.28203 -0.27815 -0.27659 -0.27277 -0.23699 -0.21496 -0.19190 0.05971 0.06430 0.07720 0.09101 0.09551 0.10042 0.10584 0.11512 0.11629 0.12010 0.12343 0.12588 0.13015 0.13347 0.14359 0.14596 0.14807 0.15262 0.15579 0.16214 0.16412 0.17096 0.17359 0.17607 0.17933 0.18717 0.18850 0.19181 0.19568 0.20382 0.21021 0.21671 0.22309 0.22869 0.23026 0.23443 0.23971 0.24277 0.25310 0.25690 0.26863 0.27286 0.28209 0.28577 0.29014 0.29905 0.31376 0.32008 0.32858 0.33153 0.33309 0.34384 0.35671 0.36339 0.37028 0.37442 0.38544 0.38671 0.40099 0.40714 0.41134 0.41936 0.42514 0.43901 0.44708 0.46168 0.47370 0.48783 0.50351 0.51248 0.51789 0.53924 0.54278 0.55690 0.57775 0.60845 0.61809 0.66590 0.68753 0.72283 0.79999 0.82764 0.85801 0.86799 0.88035 0.89103 0.90897 0.91465 0.93464 0.95320 0.96590 0.98440 0.99489 1.00775 1.02740 1.03150 1.04272 1.05529 1.06764 1.07857 1.08656 1.09161 1.11088 1.11997 1.12489 1.13590 1.14624 1.15823 1.17237 1.17861 1.19781 1.20801 1.21766 1.22544 1.24356 1.24959 1.27770 1.30681 1.31281 1.32318 1.34202 1.35375 1.45176 1.47719 1.57343 1.71715 1.90436 22.44472 22.50532 22.55982 22.57613 22.62296 22.63352 22.63576 22.65640 22.66156 22.66941 22.69492 22.70262 22.73253 41.56524 41.62654 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 O 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 H H H H -0.323412 -0.276740 0.379603 -0.038876 0.420361 -0.429126 -0.089948 -0.786694 -0.785191 -0.409231 -0.758344 -0.717998 -0.725621 -0.367307 -0.696977 0.182270 0.204814 0.221076 0.215526 0.237681 0.234884 0.209585 0.217693 0.213635 0.230506 0.204093 0.199876 0.226082 0.229488 0.222589 0.195431 0.205567 0.251214 0.208319 0.216604 0.215480 0.229441 0.196818 0.211044 0.209222 0.216565 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 O O C C C C C C C C C C C C C -0.323412 -0.276740 0.379603 0.143394 0.420361 -0.003237 0.125578 -0.104544 -0.123358 -0.005262 -0.080185 -0.065786 -0.085219 0.058953 -0.060146 0.00000 3.26797496e-01 9.52027596e-02 -1.74418844e-01 1.65346470e+02 -2.56201265e+00 1.42698176e+02 -2.28583245e+00 2.56597944e+00 1.30038236e+02 -17.9000 -8.7701 -0.0008 -0.0007 -0.0005 10.7507 38.9704 58.5381 73.0661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0423 58.4771 72.8972 92.3567 105.3056 128.7772 160.2769 184.7022 209.3273 218.5147 223.0261 232.7790 238.8543 252.2148 263.4214 269.4102 295.1868 309.3987 314.2143 335.7056 358.2764 391.8614 402.8250 409.3702 430.9913 476.3761 504.0064 524.3271 548.1373 638.1815 741.8949 745.6125 759.3850 807.0825 849.7713 863.5167 886.6929 893.2851 915.4424 918.8907 925.2869 935.3254 943.6154 956.4874 964.4614 975.4022 1006.7657 1015.5280 1029.5705 1044.7487 1082.7159 1115.6978 1124.4444 1140.7046 1176.0420 1184.5245 1190.2362 1208.5891 1216.9021 1228.3398 1256.9672 1263.4455 1283.7513 1289.6682 1302.3157 1305.2076 1332.3788 1346.3186 1351.4915 1355.1971 1371.9484 1377.6551 1383.1119 1389.0527 1391.3196 1398.2008 1445.9245 1456.4753 1459.4984 1463.9329 1467.0708 1470.1367 1472.4225 1476.6229 1477.2020 1477.8223 1479.6720 1483.2738 1487.1826 1491.1126 1497.8611 2947.6242 2970.0906 2970.7152 2971.5861 2975.2422 2976.4313 2980.4840 2983.5994 2990.8977 2993.5907 3002.9319 3031.1404 3051.1047 3057.2944 3058.4999 3063.9426 3068.0107 3069.1202 3070.9378 3074.3321 3080.3214 3085.2560 3092.6398 3098.9315 3104.8116 3110.0851 2.9754 2.7258 1.7333 2.6509 2.6764 2.8330 1.1741 2.3287 1.6041 1.4229 1.6450 1.2202 1.1922 1.1651 2.1504 1.8542 1.9325 2.4215 2.8156 2.7919 2.2917 2.7963 2.7802 2.4602 3.3143 3.3039 2.8969 2.8715 3.8104 4.5570 1.7839 1.7730 3.1340 3.2528 1.7625 1.6904 1.9420 2.2479 1.6708 2.0554 1.4677 1.9412 1.5730 1.5831 2.0352 1.6880 2.1593 1.3989 2.4069 2.2762 2.0876 2.1693 2.2500 2.2081 1.9780 1.9917 2.3264 2.3561 2.9477 2.0785 1.4451 1.4439 1.4242 1.3810 1.3032 1.3320 1.2917 1.4141 1.4241 1.3889 1.2082 1.2023 1.2541 1.2144 1.2129 1.1986 1.0777 1.0720 1.0600 1.0538 1.0522 1.0569 1.0503 1.0475 1.0438 1.0497 1.0506 1.0513 1.0833 1.0562 1.0533 1.0821 1.0357 1.0383 1.0375 1.0394 1.0410 1.0565 1.0604 1.0605 1.0817 1.0359 1.0974 1.1015 1.0988 1.0988 1.0991 1.0982 1.1008 1.0990 1.1022 1.0997 1.0984 1.0963 1.0992 1.0977 1.0998 0.0025 0.0055 0.0054 0.0133 0.0175 0.0277 0.0178 0.0468 0.0414 0.0400 0.0482 0.0390 0.0401 0.0437 0.0879 0.0793 0.0992 0.1366 0.1638 0.1854 0.1733 0.2530 0.2658 0.2429 0.3627 0.4417 0.4336 0.4651 0.6745 1.0935 0.5785 0.5807 1.0648 1.2484 0.7499 0.7426 0.8996 1.0568 0.8250 1.0225 0.7404 1.0006 0.8252 0.8533 1.1154 0.9462 1.2895 0.8500 1.5032 1.4638 1.4419 1.5910 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