Gaussian 09 GINC-KIMIK2029 CBGUSER 000251341 EM64L-G09RevD.01 9-Feb-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 196.15989999999994 0 1 AuxInfo=1/0/N:8,9,10,11,16,14,15,12,13,3,4,5,6,7,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:40OCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s6;s6;s7;s7;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20685.inp" -scrdir="/scratch/" chk=000251341.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 000251341 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 35 3 4 7 5 17 18 6 19 20 8 9 21 10 11 22 12 13 23 24 25 26 27 28 29 30 31 32 33 34 14 36 15 37 16 38 16 39 40 1.4487 0.9751 1.5486 1.5486 1.5207 1.545 1.1072 1.1054 1.545 1.1072 1.1054 1.5316 1.5362 1.12 1.5316 1.5362 1.12 1.4035 1.4015 1.0943 1.0931 1.1011 1.0957 1.0943 1.0946 1.0931 1.0943 1.1011 1.0957 1.0943 1.0946 1.3972 1.0878 1.3977 1.0931 1.3988 1.0882 1.3981 1.0884 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 8 8 9 4 4 4 10 10 11 2 2 12 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 35 3 4 7 4 7 7 5 17 18 17 18 18 6 19 20 19 20 20 8 9 21 9 21 21 10 11 22 11 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 36 36 15 37 37 16 38 38 16 39 39 15 40 40 110.4645 108.8253 108.825 105.1119 109.2479 112.3289 112.3295 114.701 108.8474 109.3374 108.7552 109.2633 105.5364 114.701 108.8478 109.3372 108.7555 109.2629 105.5363 111.6649 109.6857 108.4785 110.4365 108.2715 108.2084 111.6648 109.6859 108.4786 110.4365 108.2715 108.2083 119.7546 120.6501 119.5952 111.3396 112.1813 110.3926 107.5947 107.4731 107.6569 110.897 111.6749 111.8235 107.2736 107.1744 107.7628 112.1812 111.3397 110.3924 107.5948 107.6566 107.4735 110.897 111.675 111.8234 107.2736 107.1744 107.7627 120.0733 120.2358 119.6909 120.1446 119.4303 120.4251 120.2056 119.8458 119.9487 120.1762 119.7912 120.0327 119.8051 120.0725 120.1224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 3 3 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 9 9 9 21 21 21 3 3 3 8 8 8 21 21 21 4 4 4 11 11 11 22 22 22 4 4 4 10 10 10 22 22 22 2 2 13 13 2 2 12 12 7 7 36 36 7 7 37 37 12 12 38 38 13 13 39 39 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 4 7 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 12 13 12 13 12 13 8 9 21 8 9 21 8 9 21 10 11 22 10 11 22 10 11 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 36 14 36 15 37 15 37 16 38 16 38 16 39 16 39 15 40 15 40 14 40 14 40 59.4774 -59.4824 179.9972 66.9557 -170.9733 -56.1554 -174.3496 -52.2787 62.5393 -49.0072 73.0638 -172.1183 -66.9534 170.9749 56.157 174.3518 52.2801 -62.5378 49.0097 -73.0619 172.1202 179.9996 -0.0008 -61.8201 118.1795 61.8192 -118.1811 -71.7881 165.4499 47.45 166.0909 43.3289 -74.671 51.3628 -71.3992 170.6009 71.7879 -165.4501 -47.4501 -166.0904 -43.3283 74.6717 -51.3624 71.3997 -170.6004 176.3664 -62.9861 57.0817 -61.3011 59.3464 179.4143 57.0058 177.6533 -62.2788 179.675 -60.7364 60.1131 56.1883 175.7769 -63.3736 -62.1572 57.4313 178.2809 62.9857 -176.3667 -57.0816 -59.3468 61.3007 -179.4142 -177.6537 -57.0061 62.279 -179.6766 60.7348 -60.1148 -56.19 -175.7786 63.3719 62.1554 -57.4331 -178.2827 179.9996 -0.0005 0.0 179.9999 -179.9997 0.0005 0.0 -179.9999 0.0 180.0 -179.9999 0.0 0.0001 179.9999 179.9999 -0.0002 0.0 -180.0 -179.9999 0.0001 -0.0001 179.9999 -180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9818 LenP2D= 32157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.79D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00229 0.00241 0.00287 0.00301 0.00335 0.00450 0.00494 0.00584 0.01052 0.01419 0.02061 0.02084 0.02094 0.02107 0.02109 0.02113 0.02117 0.02118 0.03351 0.03395 0.03482 0.03542 0.04561 0.04618 0.04633 0.04827 0.04951 0.04978 0.05236 0.05410 0.05421 0.05490 0.05491 0.05506 0.05591 0.05638 0.06072 0.07111 0.07756 0.09033 0.09179 0.12686 0.12799 0.14666 0.15317 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16023 0.16051 0.16084 0.16175 0.16194 0.17078 0.17214 0.17259 0.18218 0.18816 0.21992 0.22020 0.22955 0.23953 0.26006 0.26539 0.27709 0.27935 0.28453 0.28808 0.29138 0.29488 0.29912 0.30772 0.31391 0.31630 0.32103 0.32920 0.32977 0.33105 0.33139 0.33602 0.33880 0.33998 0.34162 0.34186 0.34285 0.34286 0.34316 0.34339 0.34373 0.34375 0.34517 0.34524 0.34973 0.35021 0.35067 0.35105 0.37206 0.41730 0.41808 0.45531 0.45820 0.45935 0.47138 0.51998 RFO step: Lambda=-3.68711926D-08. 1 2 0.00025262 0.00000004 0.00000004 0.00000003 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 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 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 2.80859 1.87105 2.95793 2.95792 2.90090 2.93580 2.09565 2.10284 2.93586 2.09564 2.10284 2.92566 2.92717 2.09473 2.92567 2.92718 2.09473 2.68282 2.67621 2.09081 2.09558 2.08239 2.08989 2.09113 2.09365 2.09558 2.09080 2.08240 2.08989 2.09111 2.09366 2.66782 2.07282 2.67233 2.06473 2.67350 2.07134 2.67031 2.07159 2.07097 1.87742 1.91781 1.91777 1.85346 1.89157 1.94170 1.94154 2.05825 1.87038 1.88509 1.88637 1.90589 1.84666 2.05811 1.87032 1.88516 1.88644 1.90592 1.84669 1.97646 1.90919 1.88235 1.92255 1.88700 1.88355 1.97641 1.90924 1.88239 1.92244 1.88705 1.88357 2.09212 2.12093 2.07014 1.92788 1.92997 1.94066 1.87577 1.89638 1.89143 1.93607 1.94597 1.93551 1.88295 1.87809 1.88264 1.92991 1.92784 1.94080 1.87577 1.89152 1.89626 1.93606 1.94595 1.93551 1.88295 1.87808 1.88266 2.10925 2.09582 2.07811 2.10507 2.07049 2.10762 2.09761 2.09021 2.09536 2.10199 2.08746 2.09374 2.08230 2.09922 2.10166 1.03950 -1.04031 3.14129 1.11157 -3.04057 -1.05808 -3.07583 -0.94479 1.03770 -0.93596 1.19508 -3.10561 -1.11013 3.04206 1.05953 3.07725 0.94626 -1.03628 0.93728 -1.19371 3.10694 -3.14096 0.00073 -1.05470 2.08698 1.05610 -2.08540 -1.28901 2.84260 0.79830 2.87130 0.71973 -1.32458 0.87027 -1.28130 2.95758 1.29050 -2.84125 -0.79687 -2.86993 -0.71849 1.32589 -0.86880 1.28264 -2.95617 -3.11475 -1.04055 1.06152 -0.97056 1.10364 -3.07747 1.08379 -3.12520 -1.02313 -3.13890 -1.03989 1.05835 0.96113 3.06014 -1.12481 -1.09535 1.00366 3.10190 1.03999 3.11412 -1.06224 -1.10415 0.96997 3.07680 3.12470 -1.08436 1.02246 3.13922 1.04022 -1.05804 -0.96091 -3.05990 1.12502 1.09558 -1.00342 -3.10168 -3.14152 0.00013 -0.00002 -3.14155 3.14154 -0.00007 0.00004 -3.14157 0.00000 -3.14156 3.14153 -0.00002 -0.00004 3.14157 3.14157 0.00000 0.00000 -3.14159 3.14155 -0.00003 0.00002 -3.14158 3.14159 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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-0.00037 -0.00039 -0.00028 -0.00044 -0.00041 -0.00046 -0.00042 -0.00040 -0.00045 -0.00049 -0.00046 -0.00051 0.00046 0.00043 0.00036 0.00047 0.00044 0.00037 0.00042 0.00039 0.00032 0.00041 0.00038 0.00043 0.00041 0.00038 0.00043 0.00047 0.00045 0.00050 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00014 -0.00006 0.00003 -0.00004 -0.00006 0.00003 -0.00004 -0.00006 -0.00002 0.00004 -0.00006 -0.00002 0.00005 -0.00008 -0.00004 -0.00002 -0.00007 -0.00004 -0.00003 -0.00005 -0.00003 -0.00006 -0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 0.00000 -0.00005 -0.00001 -0.00003 -0.00003 -0.00006 -0.00002 -0.00003 0.00005 0.00013 0.00017 0.00004 -0.00007 -0.00013 -0.00013 -0.00002 0.00003 0.00002 -0.00005 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00009 0.00003 0.00001 0.00005 -0.00007 -0.00005 0.00002 0.00006 -0.00001 0.00009 -0.00009 -0.00006 0.00000 0.00007 -0.00003 -0.00002 -0.00002 0.00004 -0.00006 -0.00001 -0.00005 0.00000 0.00005 0.00008 0.00009 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 -0.00008 -0.00003 0.00000 0.00006 0.00007 0.00008 0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00009 -0.00001 0.00003 -0.00025 -0.00031 -0.00027 -0.00001 -0.00007 -0.00003 -0.00030 -0.00036 -0.00033 -0.00002 0.00009 0.00007 -0.00023 -0.00012 -0.00014 0.00006 0.00017 0.00015 0.00001 0.00000 0.00012 0.00011 -0.00015 -0.00015 0.00018 0.00016 0.00024 0.00020 0.00018 0.00027 0.00020 0.00019 0.00027 0.00001 0.00002 -0.00009 -0.00005 -0.00005 -0.00016 -0.00007 -0.00007 -0.00018 -0.00022 -0.00027 -0.00021 -0.00026 -0.00031 -0.00025 -0.00023 -0.00028 -0.00022 -0.00033 -0.00028 -0.00034 -0.00036 -0.00032 -0.00038 -0.00043 -0.00039 -0.00045 0.00025 0.00019 0.00020 0.00029 0.00023 0.00024 0.00028 0.00022 0.00023 0.00030 0.00026 0.00031 0.00036 0.00032 0.00038 0.00043 0.00039 0.00045 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 2.80859 1.87105 2.95784 2.95784 2.90075 2.93574 2.09568 2.10280 2.93579 2.09567 2.10280 2.92560 2.92715 2.09478 2.92561 2.92716 2.09478 2.68274 2.67616 2.09079 2.09552 2.08235 2.08986 2.09108 2.09363 2.09551 2.09079 2.08235 2.08987 2.09106 2.09363 2.66777 2.07282 2.67228 2.06471 2.67347 2.07131 2.67025 2.07157 2.07094 1.87746 1.91794 1.91794 1.85350 1.89150 1.94157 1.94141 2.05823 1.87041 1.88510 1.88631 1.90590 1.84667 2.05814 1.87032 1.88519 1.88635 1.90595 1.84670 1.97651 1.90912 1.88230 1.92257 1.88705 1.88354 1.97651 1.90916 1.88233 1.92245 1.88711 1.88354 2.09210 2.12090 2.07018 1.92782 1.92996 1.94061 1.87577 1.89643 1.89151 1.93615 1.94597 1.93549 1.88294 1.87807 1.88260 1.92990 1.92776 1.94077 1.87576 1.89158 1.89632 1.93614 1.94597 1.93549 1.88293 1.87806 1.88262 2.10922 2.09582 2.07815 2.10506 2.07050 2.10762 2.09762 2.09019 2.09537 2.10198 2.08746 2.09375 2.08231 2.09923 2.10164 1.03958 -1.04032 3.14132 1.11132 -3.04089 -1.05836 -3.07584 -0.94486 1.03767 -0.93626 1.19472 -3.10594 -1.11014 3.04216 1.05960 3.07702 0.94613 -1.03642 0.93734 -1.19354 3.10708 -3.14095 0.00073 -1.05458 2.08709 1.05596 -2.08555 -1.28884 2.84277 0.79854 2.87150 0.71991 -1.32431 0.87047 -1.28112 2.95784 1.29052 -2.84123 -0.79696 -2.86998 -0.71854 1.32573 -0.86887 1.28257 -2.95635 -3.11497 -1.04082 1.06131 -0.97081 1.10334 -3.07772 1.08356 -3.12547 -1.02334 -3.13923 -1.04017 1.05801 0.96076 3.05982 -1.12519 -1.09578 1.00327 3.10145 1.04024 3.11430 -1.06205 -1.10386 0.97020 3.07704 3.12498 -1.08415 1.02269 3.13952 1.04048 -1.05773 -0.96054 -3.05958 1.12540 1.09601 -1.00303 -3.10123 -3.14154 0.00011 -0.00003 -3.14156 3.14156 -0.00005 0.00005 -3.14156 0.00000 -3.14155 3.14154 -0.00001 -0.00004 3.14158 3.14156 -0.00001 0.00000 -3.14159 3.14155 -0.00003 0.00002 -3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.001044 0.000253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.818933e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 35 3 4 7 5 17 18 6 19 20 8 9 21 10 11 22 12 13 23 24 25 26 27 28 29 30 31 32 33 34 14 36 15 37 16 38 16 39 40 1.4862 0.9901 1.5653 1.5653 1.5351 1.5536 1.109 1.1128 1.5536 1.109 1.1128 1.5482 1.549 1.1085 1.5482 1.549 1.1085 1.4197 1.4162 1.1064 1.1089 1.102 1.1059 1.1066 1.1079 1.1089 1.1064 1.102 1.1059 1.1066 1.1079 1.4117 1.0969 1.4141 1.0926 1.4148 1.0961 1.4131 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 8 8 9 4 4 4 10 10 11 2 2 12 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 35 3 4 7 4 7 7 5 17 18 17 18 18 6 19 20 19 20 20 8 9 21 9 21 21 10 11 22 11 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 36 36 15 37 37 16 38 38 16 39 39 15 40 40 107.5681 109.8823 109.8802 106.1954 108.3792 111.2513 111.242 117.9289 107.1652 108.0075 108.0809 109.1992 105.8056 117.921 107.1616 108.0117 108.0852 109.201 105.8077 113.2428 109.3884 107.8509 110.1541 108.1169 107.9195 113.2401 109.3915 107.8531 110.1478 108.1198 107.9206 119.8695 121.5201 118.6105 110.4595 110.5789 111.1915 107.474 108.6546 108.3711 110.9284 111.4957 110.8965 107.8853 107.6067 107.8672 110.5757 110.4571 111.1996 107.4734 108.376 108.6475 110.9282 111.495 110.8966 107.8851 107.6063 107.8687 120.8512 120.0817 119.0672 120.6118 118.6302 120.758 120.1842 119.7603 120.0555 120.4352 119.6025 119.9624 119.3072 120.2766 120.4162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 1 1 3 3 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 9 9 9 21 21 21 3 3 3 8 8 8 21 21 21 4 4 4 11 11 11 22 22 22 4 4 4 10 10 10 22 22 22 2 2 13 13 2 2 12 12 7 7 36 36 7 7 37 37 12 12 38 38 13 13 39 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 4 7 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 12 13 12 13 12 13 8 9 21 8 9 21 8 9 21 10 11 22 10 11 22 10 11 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 36 14 36 15 37 15 37 16 38 16 38 16 39 16 39 15 40 15 40 14 40 14 59.5587 -59.6053 179.9828 63.6883 -174.212 -60.6237 -176.232 -54.1324 59.456 -53.6265 68.4732 -177.9384 -63.6056 174.2975 60.7064 176.3135 54.2165 -59.3745 53.7023 -68.3947 178.0143 -179.9636 0.0416 -60.43 119.5752 60.5104 -119.4845 -73.8551 162.8691 45.7391 164.5132 41.2374 -75.8927 49.8625 -73.4133 169.4566 73.9403 -162.7916 -45.6573 -164.4348 -41.1667 75.9676 -49.7784 73.4897 -169.376 -178.4618 -59.6191 60.8208 -55.6088 63.234 -176.3261 62.0966 -179.0607 -58.6208 -179.8457 -59.5811 60.639 55.0684 175.333 -64.4469 -62.7589 57.5057 177.7258 59.5873 178.4258 -60.862 -63.2632 55.5753 176.2875 179.0319 -62.1295 58.5826 179.8639 59.6002 -60.6214 -55.0558 -175.3195 64.459 62.7721 -57.4916 -177.7131 -179.9959 0.0074 -0.0009 -179.9976 179.997 -0.004 0.0021 -179.9989 -0.0002 -179.9979 179.9966 -0.001 -0.0024 179.999 179.9987 0.0 0.0 -179.9996 179.9976 -0.0019 0.0013 -179.9991 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:8,9,10,11,16,14,15,12,13,3,4,5,6,7,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:40OCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s6;s6;s7;s7;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448713 0.000000 2.438169 1.548568 0.000000 2.438166 1.548569 2.525313 0.000000 3.070545 2.604772 1.545034 3.937964 0.000000 3.070519 2.604775 3.937968 1.545036 5.195573 0.000000 2.357992 1.520734 2.549529 2.549540 3.007069 3.007108 0.000000 2.946399 3.218402 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AuxInfo=1/0/N:8,9,10,11,16,14,15,12,13,3,4,5,6,7,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:40OCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s6;s6;s7;s7;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486241 0.000000 2.498261 1.565267 0.000000 2.498230 1.565266 2.538730 0.000000 3.157160 2.672366 1.553560 3.990474 0.000000 3.156207 2.672278 3.990487 1.553588 5.321696 0.000000 2.416215 1.535088 2.558984 2.558843 3.117749 3.118087 0.000000 3.111000 3.352386 2.590129 4.730171 1.548191 5.935486 3.957850 0.000000 4.625724 3.969225 2.531929 5.031563 1.548991 6.483241 4.395647 2.539449 0.000000 3.111030 3.353069 4.729997 2.590120 5.936136 1.548200 3.960070 6.170391 7.238828 0.000000 4.625310 3.969017 5.031714 2.532004 6.483074 1.548996 4.394830 7.238873 7.447241 2.539364 0.000000 3.758288 2.557878 3.124796 3.125311 3.663425 3.665580 1.419687 4.854711 4.562453 4.858210 4.563011 0.000000 2.698983 2.575883 3.661375 3.660581 3.831941 3.830626 1.416187 4.269835 5.231783 4.271274 5.229297 2.438565 0.000000 4.873022 3.863295 4.440013 4.440260 4.690024 4.691887 2.462547 5.823092 5.499832 5.826960 5.499739 1.411749 2.821963 0.000000 4.111114 3.875005 4.833057 4.832363 4.822724 4.821880 2.458653 5.344995 6.066984 5.347211 6.064367 2.816265 1.414137 2.440372 0.000000 5.020978 4.386058 5.157535 5.157264 5.195556 5.196084 2.851093 6.040729 6.191437 6.044035 6.189862 2.450092 2.453780 1.414754 1.413066 0.000000 3.431226 2.168978 1.108972 2.679225 2.170893 4.145569 2.838047 3.509840 2.597539 5.174762 4.919251 2.876306 4.141511 4.181183 5.134913 5.159483 0.000000 2.730044 2.182944 1.112774 2.739003 2.188340 4.232746 3.503222 2.757512 2.878477 4.776685 5.163691 4.149262 4.540849 5.504857 5.806457 6.217774 1.772097 0.000000 3.431229 2.168923 2.679864 1.108964 4.145549 2.170968 2.837143 5.175191 4.919623 3.509715 2.597223 2.875819 4.140001 4.180271 5.133236 5.158041 2.343750 2.987951 0.000000 2.730753 2.183000 2.738366 1.112776 4.232625 2.188389 3.503181 4.777860 5.162498 2.756912 2.879268 4.149301 4.540638 5.504805 5.806225 6.217605 2.985838 2.466637 1.772115 0.000000 3.363160 2.808466 2.167504 4.236699 1.108485 5.386030 2.661522 2.166317 2.164418 6.075799 6.599528 3.082020 3.185613 3.869041 3.951238 4.252686 2.586305 3.082567 4.349685 4.730484 0.000000 3.360641 2.807843 4.236820 2.167557 5.385696 1.108484 2.661507 6.073591 6.600272 2.166362 2.164437 3.085338 3.182762 3.872021 3.949302 4.253292 4.350851 4.730538 2.586961 3.082533 5.219913 0.000000 4.092939 4.339094 3.544433 5.773908 2.195113 6.954265 4.706010 1.106406 2.753246 7.191620 8.277637 5.499190 4.846885 6.291029 5.729114 6.398585 4.336952 3.780812 6.163481 5.872273 2.521704 7.004182 0.000000 3.436881 3.757251 2.850330 4.902237 2.198537 6.178249 4.683957 1.108935 2.818118 6.315104 7.389598 5.590933 5.127428 6.687218 6.305056 7.004802 3.762032 2.563969 5.370551 4.693896 3.096047 6.501940 1.786253 0.000000 2.424678 3.079496 2.866149 4.502033 2.201047 5.486721 3.614944 1.101952 3.507654 5.523680 6.903452 4.748064 3.647798 5.669996 4.785851 5.692257 3.907270 3.092860 5.137547 4.613278 2.507588 5.572313 1.793988 1.792850 0.000000 5.325307 4.830514 3.506067 6.023777 2.201418 7.425871 5.083531 2.756417 1.105920 8.118988 8.462081 5.256107 5.711323 6.008405 6.410555 6.551129 3.652267 3.868378 5.957359 6.186595 2.530544 7.466012 2.506680 3.129968 3.766379 0.000000 5.113181 4.164994 2.789568 5.046964 2.209088 6.478319 4.405740 3.513548 1.106578 7.439527 7.288354 4.223932 5.390720 5.083755 6.088387 5.961901 2.399493 3.293998 4.699976 5.294561 2.505039 6.531753 3.762279 3.850703 4.373004 1.788645 0.000000 4.902462 4.333892 2.789724 5.196778 2.202517 6.719247 5.069556 2.832724 1.107914 7.398548 7.591075 5.319279 5.983397 6.387435 6.950980 7.135765 2.876718 2.694692 5.101730 5.092688 3.096383 7.008443 3.149606 2.659856 3.853941 1.786553 1.790052 0.000000 3.438051 3.757879 4.901526 2.850004 6.178708 2.198501 4.685804 6.316108 7.388568 1.108932 2.818205 5.593357 5.129192 6.690034 6.307355 7.007561 5.368820 4.692240 3.761286 2.563037 6.503895 3.096047 7.380205 6.264943 5.741990 8.306939 7.646975 7.382242 0.000000 4.092676 4.339735 5.773871 3.544410 6.954992 2.195090 4.708352 7.191365 8.277883 1.106406 2.752832 5.503305 4.848215 6.295741 5.731502 6.402521 6.163378 5.871210 4.336812 3.780251 7.006536 2.521940 8.183180 7.378905 6.486033 9.144871 8.437193 8.477904 1.786244 0.000000 2.424806 3.080858 4.502331 2.866571 5.488108 2.201161 3.618544 5.523618 6.904127 1.101957 3.507644 4.752715 3.651045 5.675266 4.789982 5.697309 5.137972 4.611842 3.907767 3.092406 5.576037 2.507521 6.486424 5.740120 4.747899 7.685514 7.226366 7.127248 1.792906 1.793912 0.000000 5.324500 4.830317 6.023921 3.506134 7.425744 2.201424 5.083094 8.118595 8.462263 2.756204 1.105924 5.257585 5.708831 6.009400 6.408092 6.550238 5.957313 6.187426 3.652149 3.868919 7.465607 2.530653 9.144221 8.307273 7.684287 9.451191 8.310478 8.646563 3.130020 2.506080 3.766067 0.000000 5.112418 4.164475 5.047430 2.789791 6.477892 2.209078 4.403732 7.439304 7.288724 3.513469 1.106570 4.223124 5.386792 5.081787 6.083853 5.958184 4.700186 5.296758 2.399524 3.295243 6.529870 2.504956 8.436465 7.648421 7.224978 8.310311 6.968796 7.482446 3.850784 3.761874 4.373025 1.788640 0.000000 4.903133 4.333936 5.196704 2.789662 6.719199 2.202524 5.068908 7.399781 7.590409 2.832719 1.107915 5.319123 5.981765 6.386714 6.949059 7.134237 5.100226 5.093875 2.875731 2.695552 7.007798 3.096396 8.478892 7.384559 7.128343 8.645972 7.480617 7.572186 2.660036 3.149189 3.854116 1.786553 1.790064 0.000000 0.990115 2.019302 2.649570 2.649899 3.420924 3.420231 3.278067 3.187069 4.748247 3.186331 4.748659 4.526638 3.687894 5.736514 5.100739 5.980257 3.617442 2.455791 3.618063 2.456946 3.901512 3.899411 4.234516 3.178686 2.619819 5.493123 5.320573 4.799016 3.179251 4.233547 2.618270 5.492966 5.321010 4.800623 0.000000 4.178225 2.760558 2.975178 2.976420 3.736934 3.740389 2.186265 5.102620 4.353592 5.106428 4.355925 1.096888 3.437531 2.168146 3.913061 3.437127 2.362710 3.899440 2.363358 3.899667 3.385788 3.390972 5.800526 5.691831 5.179355 5.171336 3.832635 4.989159 5.694222 5.805130 5.183867 5.174725 3.834303 4.990055 4.772943 0.000000 2.266173 2.764447 3.893597 3.892449 4.008114 4.005516 2.163840 4.046933 5.518262 4.046863 5.515024 3.424257 1.092607 3.914525 2.184933 3.447171 4.605818 4.587446 4.604256 4.587176 3.538029 3.533199 4.635864 4.831988 3.200278 5.956115 5.873418 6.167241 4.833056 4.635295 3.201771 5.952403 5.869078 6.165329 3.214042 4.335630 0.000000 5.864784 4.732283 5.137954 5.138486 5.392856 5.395500 3.451590 6.651778 5.966371 6.656146 5.967142 2.175014 3.918044 1.096106 3.436228 2.180894 4.673312 6.187347 4.672717 6.187354 4.594144 4.598433 7.076798 7.490525 6.612648 6.457034 5.369091 6.852350 7.493568 7.082291 6.618243 6.459224 5.368085 6.852007 6.681854 2.488743 5.010579 0.000000 4.713095 4.749968 5.735548 5.734624 5.597991 5.596427 3.447139 5.894549 6.876561 5.896210 6.873207 3.912485 2.175567 3.435997 1.096240 2.178485 6.137516 6.660928 6.135656 6.660637 4.717566 4.714459 6.169315 6.875763 5.222266 7.112930 6.987185 7.768517 6.877919 6.170957 5.225868 7.109415 6.981886 7.766170 5.690918 5.009298 2.514470 4.345761 0.000000 6.081246 5.481953 6.215586 6.215299 6.161088 6.161644 3.947001 6.987174 7.068793 6.990651 7.067083 3.444073 3.448131 2.183101 2.183072 1.095908 6.171126 7.289007 6.169619 7.288817 5.161370 5.162069 7.245101 7.988731 6.645168 7.335290 6.787645 8.058463 7.991669 7.249334 6.650410 7.334311 6.783630 8.056751 7.050168 4.340962 4.356100 2.516257 2.515401 0.000000 0.5387504 0.4207764 0.3077356 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= 204 204 204 205 205 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9767 LenP2D= 31849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.872900567676 -660.006738943386 -0.133838375710 -660.290516507537 -0.283777564151 -660.293908148442 -0.003391640905 -660.300628328689 -0.006720180247 -660.301003139520 -0.000374810831 -660.301033698094 -0.000030558574 -660.301037123632 -0.000003425538 -660.300960964743 0.000076158889 -660.300961155887 -0.000000191144 -660.300961314403 -0.000000158516 -660.300961547705 -0.000000233302 -660.300961552254 -0.000000004549 -660.300961552544 -0.000000000290 -660.300961552568 -0.000000000024 -660.300961552575 -0.000000000007 -660.300961553 16 6.574002503850e+02 -3.888627704980e+03 1.393993708527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04444854e-04 3.89564682e-01 3.70438907e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000032849 -0.005037995 -0.021744456 -0.000009050 0.008036984 0.007994901 -0.004613791 -0.007286473 0.005628413 0.004578094 -0.007298210 0.005642120 -0.001140568 -0.003365067 0.003091197 0.001129591 -0.003366518 0.003082611 0.000011406 0.009945066 0.002598841 0.003600502 -0.007630126 -0.009404462 -0.001547769 -0.003861899 -0.000673863 -0.003592603 -0.007616200 -0.009421102 0.001540186 -0.003864798 -0.000671037 -0.000002597 0.001985269 0.003662622 0.000023475 0.003825145 -0.010663062 -0.000018177 -0.003843416 0.009228048 0.000002459 -0.005044598 -0.006695828 -0.000010422 -0.010949893 -0.000451691 0.000531232 -0.001407029 0.000988922 0.001265908 0.003745633 -0.001325939 -0.000539517 -0.001408642 0.000986718 -0.001253461 0.003750574 -0.001328986 -0.000488606 0.007667520 0.000607361 0.000502741 0.007663584 0.000615070 -0.008017848 -0.002987032 -0.000983833 -0.001407583 0.009950439 0.001675561 -0.000973838 0.000048126 -0.000484133 -0.006110453 -0.002602382 -0.002443216 0.001981670 -0.002575423 0.007584576 0.000279251 0.008549821 -0.000237658 0.001424535 0.009947554 0.001680917 0.008013815 -0.003005594 -0.000953623 0.000974599 0.000043819 -0.000483998 0.006112717 -0.002615457 -0.002422478 -0.002011369 -0.002571782 0.007577577 -0.000259904 0.008548175 -0.000235822 0.000011050 0.012137750 0.000954499 -0.000004661 0.003183253 0.005021178 -0.000000277 0.000544949 0.001440613 -0.000011344 -0.002724506 0.004749888 0.000004174 -0.002771935 -0.004438708 -0.000006416 -0.005738684 0.000252260 0.021744456 0.004964068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.309504913903 -660.309519591189 -0.000014677287 -660.309519580134 0.000000011056 -660.309519633156 -0.000000053022 -660.309519634867 -0.000000001711 -660.309519635461 -0.000000000594 -660.309519635463 -0.000000000002 -660.309519635456 0.000000000007 -660.309519635 8 6.566629375359e+02 -3.846337523579e+03 1.373267882010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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57.384453 57.395851 57.377041 57.382582 57.383061 105.844523 6.566629375359D+02 PT2645.900S Fri Feb 9 11:09:58 2018 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.489738 0.233335 -0.481827 -0.481819 -0.003019 -0.003020 0.304807 -0.757852 -0.740317 -0.757849 -0.740318 -0.393236 -0.378548 -0.258640 -0.232307 -0.247184 0.190264 0.203746 0.190263 0.203743 0.231171 0.231171 0.209889 0.196042 0.271791 0.219212 0.213528 0.208445 0.196039 0.209888 0.271793 0.219212 0.213529 0.208445 0.337774 0.231312 0.285619 0.227453 0.228277 0.228925 0.00000 -9.90076 -9.90009 -9.89392 -9.89392 -9.89344 -9.89289 -9.89287 -9.87566 -9.87566 -9.86774 -9.86772 -0.92663 -0.77314 -0.73377 -0.71690 -0.68887 -0.66793 -0.64967 -0.60359 -0.60232 -0.60207 -0.56401 -0.53923 -0.51574 -0.49953 -0.48728 -0.45612 -0.43486 -0.40910 -0.40416 -0.40115 -0.38697 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13233 0.85942 0.93950 0.94520 1.35754 1.03897 1.04325 0.54305 0.27470 0.35172 1.17451 0.81376 0.73567 0.58858 0.89897 0.88410 0.70769 -0.00347 0.06952 -0.03761 1.17434 0.81407 0.72312 0.65211 0.86152 0.88862 0.89687 0.03569 0.21229 0.17296 1.17434 0.81407 0.72312 0.65213 0.86153 0.88873 0.89675 0.03591 0.21223 0.17271 1.17434 0.81413 0.72325 0.55606 0.84143 0.91215 0.85173 0.01945 0.14590 -0.01326 1.17434 0.81413 0.72325 0.55605 0.84147 0.91211 0.85172 0.01946 0.14600 -0.01333 1.17440 0.81388 0.75072 0.46995 0.76361 0.89633 0.92394 0.23591 -0.14835 -0.21426 1.17427 0.81431 0.72464 0.69617 0.91975 0.89838 0.88358 0.23698 0.21014 0.17143 1.17428 0.81428 0.72544 0.69951 0.89449 0.90966 0.89183 0.19472 0.22329 0.19208 1.17427 0.81431 0.72465 0.69612 0.91955 0.89829 0.88385 0.23680 0.20999 0.17184 1.17428 0.81428 0.72544 0.69950 0.89458 0.90974 0.89166 0.19495 0.22342 0.19175 1.17436 0.81402 0.74923 0.54606 0.76971 0.92454 0.92537 0.25017 0.06264 0.17306 1.17438 0.81401 0.75168 0.56306 0.74734 0.92022 0.94587 0.23426 0.02650 0.21935 1.17441 0.81412 0.75356 0.53466 0.75470 0.91855 0.93197 0.25103 0.02400 0.09786 1.17442 0.81413 0.75424 0.52791 0.75056 0.92239 0.92951 0.25362 0.02680 0.06763 1.17442 0.81416 0.75429 0.53929 0.75675 0.93647 0.91029 0.25019 0.13788 -0.02777 0.51375 0.30276 0.51226 0.29194 0.51376 0.30269 0.51226 0.29195 0.51563 0.25351 0.51563 0.25347 0.51175 0.28256 0.51064 0.30025 0.50935 0.23140 0.51119 0.27312 0.51193 0.27754 0.51051 0.28550 0.51064 0.30023 0.51175 0.28253 0.50935 0.23149 0.51119 0.27314 0.51193 0.27748 0.51051 0.28548 0.48912 0.17397 0.51784 0.26053 0.51193 0.20390 0.51659 0.26067 0.51634 0.26029 0.51613 0.25827 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.485702 0.168285 -0.431597 -0.431507 -0.025187 -0.025197 0.333888 -0.729643 -0.719570 -0.729654 -0.719600 -0.389173 -0.396677 -0.254870 -0.221213 -0.245980 0.183488 0.195807 0.183554 0.195795 0.230863 0.230898 0.205692 0.189109 0.259258 0.215697 0.210536 0.203990 0.189130 0.205713 0.259160 0.215674 0.210587 0.204001 0.336913 0.221637 0.284170 0.222747 0.223370 0.225608 0.00000 -2.98837927e-04 3.88276134e-01 4.36735861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 0.9869 1.1101 1.4853 -104.6503 -91.4846 -98.4028 0.0150 -0.0180 -0.7237 -6.4711 6.6947 -0.2235 0.0150 -0.0180 -0.7237 -0.0402 -48.5403 9.0721 -0.0260 -12.1808 -1.4068 -0.0489 -24.5750 -6.8525 0.0361 -2898.3311 -1847.1894 -802.5187 0.1944 -1.3120 0.7299 -5.0735 -1.7002 15.5814 -872.0883 -653.7641 -447.5715 7.2650 -0.6325 0.1880 0 -660.3095196 4.339E-9 1.016E-5 -4.8111117,4.9773106,-0.1661989,0.0111711,-0.0133627,-0.5380656 C01 [X(C15H24O1)] -0.0002988 0.3882761 0.4367359 @ -0.000012357 -0.000008927 -0.000013447 0.000001496 0.000001549 -0.000014199 0.000010729 -0.000007908 -0.000002757 -0.000009817 -0.000009036 -0.000006703 0.000006155 0.000025047 -0.000024030 -0.000008579 0.000028654 -0.000026334 0.000001917 0.000004875 0.000033615 0.000010268 0.000016176 -0.000015895 0.000002647 -0.000009308 0.000002768 -0.000004417 0.000011702 -0.000020217 -0.000005773 -0.000008608 0.000002285 0.000000898 0.000001267 -0.000016692 -0.000000607 -0.000005111 0.000009954 -0.000000007 0.000013417 -0.000010925 -0.000000390 0.000002367 0.000018295 0.000000442 0.000012662 -0.000003636 -0.000002847 -0.000003327 0.000008804 0.000001894 -0.000012496 -0.000000179 0.000004130 -0.000004552 0.000008012 -0.000001971 -0.000009686 0.000000279 0.000004491 -0.000015261 0.000007814 -0.000004279 -0.000017574 0.000009115 0.000003240 -0.000001099 0.000009252 -0.000003648 -0.000024202 0.000002608 -0.000002636 -0.000002226 0.000015590 0.000006269 0.000008649 0.000007600 -0.000004889 0.000010447 -0.000014869 0.000002132 -0.000007477 -0.000000632 0.000003032 -0.000022213 0.000001998 -0.000002305 -0.000000138 0.000011707 0.000006723 0.000000199 0.000017809 -0.000006642 0.000008529 0.000006561 0.000005606 0.000011227 -0.000014604 -0.000002259 -0.000007808 -0.000001020 -0.000000194 0.000000755 -0.000004596 0.000000340 0.000005250 0.000000254 0.000000720 -0.000006019 0.000006370 0.000000182 0.000008638 -0.000003261 0.000000152 0.000002230 0.000010197 0.000000152 0.000009338 0.000003110 196.15989999999994 AuxInfo=1/0/N:8,9,10,11,16,14,15,12,13,3,4,5,6,7,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:40OCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s6;s6;s7;s7;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000251341 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:8,9,10,11,16,14,15,12,13,3,4,5,6,7,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:40OCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s6;s6;s7;s7;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11880.inp" -scrdir="/scratch/" chk=000251341-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 000251341 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000182 0.000039 0.043903 0.014027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.146802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.0971950712 208 480 208 61 61 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 40 40 40 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 0 196.15989999999994 AuxInfo=1/0/N:8,9,10,11,16,14,15,12,13,3,4,5,6,7,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:40OCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s6;s6;s7;s7;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486240 0.000000 2.498261 1.565268 0.000000 2.498229 1.565266 2.538730 0.000000 3.157159 2.672366 1.553560 3.990474 0.000000 3.156208 2.672278 3.990488 1.553588 5.321696 0.000000 2.416215 1.535087 2.558985 2.558842 3.117749 3.118086 0.000000 3.110999 3.352386 2.590129 4.730170 1.548191 5.935486 3.957849 0.000000 4.625724 3.969226 2.531929 5.031563 1.548992 6.483241 4.395648 2.539450 0.000000 3.111030 3.353069 4.729997 2.590119 5.936135 1.548200 3.960069 6.170391 7.238828 0.000000 4.625310 3.969017 5.031714 2.532004 6.483074 1.548995 4.394830 7.238873 7.447241 2.539364 0.000000 3.758288 2.557879 3.124797 3.125311 3.663425 3.665581 1.419687 4.854711 4.562454 4.858210 4.563012 0.000000 2.698983 2.575883 3.661376 3.660580 3.831941 3.830626 1.416187 4.269836 5.231784 4.271273 5.229297 2.438566 0.000000 4.873022 3.863295 4.440014 4.440260 4.690024 4.691888 2.462547 5.823092 5.499833 5.826960 5.499740 1.411749 2.821963 0.000000 4.111113 3.875005 4.833058 4.832362 4.822723 4.821881 2.458653 5.344995 6.066984 5.347211 6.064368 2.816265 1.414136 2.440372 0.000000 5.020977 4.386057 5.157535 5.157264 5.195555 5.196084 2.851093 6.040729 6.191438 6.044034 6.189862 2.450092 2.453780 1.414753 1.413066 0.000000 3.431225 2.168978 1.108972 2.679224 2.170893 4.145569 2.838047 3.509839 2.597539 5.174761 4.919251 2.876306 4.141511 4.181183 5.134912 5.159482 0.000000 2.730043 2.182945 1.112774 2.739004 2.188340 4.232747 3.503222 2.757511 2.878477 4.776685 5.163691 4.149263 4.540850 5.504858 5.806457 6.217774 1.772097 0.000000 3.431229 2.168924 2.679864 1.108964 4.145549 2.170968 2.837143 5.175190 4.919623 3.509715 2.597224 2.875819 4.140002 4.180272 5.133236 5.158041 2.343750 2.987951 0.000000 2.730753 2.183000 2.738366 1.112776 4.232625 2.188390 3.503181 4.777859 5.162498 2.756912 2.879267 4.149302 4.540638 5.504805 5.806225 6.217605 2.985838 2.466638 1.772115 0.000000 3.363160 2.808467 2.167504 4.236699 1.108485 5.386031 2.661522 2.166317 2.164418 6.075799 6.599528 3.082021 3.185614 3.869042 3.951238 4.252687 2.586305 3.082567 4.349686 4.730485 0.000000 3.360641 2.807843 4.236821 2.167557 5.385696 1.108484 2.661507 6.073591 6.600273 2.166362 2.164437 3.085339 3.182762 3.872021 3.949303 4.253292 4.350851 4.730539 2.586962 3.082533 5.219913 0.000000 4.092939 4.339094 3.544434 5.773908 2.195113 6.954266 4.706010 1.106407 2.753246 7.191619 8.277637 5.499190 4.846886 6.291030 5.729114 6.398585 4.336952 3.780812 6.163481 5.872273 2.521704 7.004182 0.000000 3.436881 3.757251 2.850329 4.902237 2.198536 6.178249 4.683956 1.108935 2.818118 6.315104 7.389598 5.590933 5.127428 6.687218 6.305055 7.004802 3.762032 2.563968 5.370551 4.693896 3.096047 6.501940 1.786253 0.000000 2.424678 3.079496 2.866150 4.502033 2.201046 5.486722 3.614944 1.101952 3.507655 5.523679 6.903452 4.748064 3.647799 5.669996 4.785850 5.692257 3.907270 3.092859 5.137547 4.613278 2.507589 5.572313 1.793988 1.792850 0.000000 5.325307 4.830515 3.506067 6.023777 2.201419 7.425872 5.083532 2.756418 1.105920 8.118988 8.462082 5.256107 5.711324 6.008406 6.410555 6.551129 3.652267 3.868378 5.957359 6.186595 2.530544 7.466013 2.506680 3.129968 3.766380 0.000000 5.113180 4.164994 2.789567 5.046964 2.209088 6.478319 4.405741 3.513548 1.106577 7.439527 7.288355 4.223933 5.390721 5.083756 6.088387 5.961902 2.399494 3.293997 4.699976 5.294561 2.505039 6.531754 3.762278 3.850702 4.373004 1.788645 0.000000 4.902461 4.333892 2.789723 5.196777 2.202517 6.719247 5.069556 2.832724 1.107913 7.398548 7.591074 5.319278 5.983397 6.387435 6.950979 7.135764 2.876718 2.694692 5.101729 5.092688 3.096383 7.008443 3.149606 2.659856 3.853941 1.786553 1.790051 0.000000 3.438051 3.757878 4.901526 2.850004 6.178707 2.198501 4.685803 6.316107 7.388568 1.108932 2.818204 5.593357 5.129192 6.690033 6.307355 7.007560 5.368820 4.692240 3.761286 2.563037 6.503895 3.096046 7.380205 6.264943 5.741990 8.306939 7.646975 7.382241 0.000000 4.092676 4.339735 5.773871 3.544410 6.954991 2.195090 4.708352 7.191364 8.277883 1.106406 2.752832 5.503305 4.848214 6.295740 5.731502 6.402520 6.163378 5.871210 4.336813 3.780251 7.006536 2.521939 8.183180 7.378904 6.486032 9.144871 8.437193 8.477903 1.786244 0.000000 2.424806 3.080857 4.502331 2.866571 5.488107 2.201161 3.618543 5.523617 6.904127 1.101957 3.507644 4.752715 3.651044 5.675265 4.789982 5.697308 5.137972 4.611842 3.907767 3.092406 5.576037 2.507520 6.486424 5.740120 4.747899 7.685514 7.226366 7.127247 1.792907 1.793912 0.000000 5.324500 4.830317 6.023921 3.506135 7.425743 2.201424 5.083094 8.118594 8.462263 2.756204 1.105924 5.257585 5.708831 6.009400 6.408092 6.550237 5.957313 6.187426 3.652149 3.868919 7.465607 2.530653 9.144221 8.307273 7.684288 9.451191 8.310478 8.646562 3.130020 2.506080 3.766067 0.000000 5.112418 4.164475 5.047430 2.789791 6.477891 2.209077 4.403732 7.439303 7.288724 3.513469 1.106571 4.223124 5.386791 5.081787 6.083853 5.958183 4.700185 5.296758 2.399524 3.295243 6.529870 2.504956 8.436464 7.648420 7.224978 8.310311 6.968796 7.482445 3.850783 3.761874 4.373024 1.788640 0.000000 4.903134 4.333936 5.196705 2.789663 6.719199 2.202523 5.068908 7.399781 7.590410 2.832719 1.107915 5.319124 5.981766 6.386714 6.949060 7.134236 5.100226 5.093876 2.875731 2.695552 7.007798 3.096396 8.478893 7.384559 7.128343 8.645972 7.480618 7.572186 2.660036 3.149190 3.854117 1.786553 1.790064 0.000000 0.990116 2.019302 2.649570 2.649899 3.420923 3.420232 3.278067 3.187069 4.748247 3.186331 4.748658 4.526639 3.687895 5.736514 5.100739 5.980257 3.617442 2.455790 3.618064 2.456945 3.901512 3.899411 4.234515 3.178686 2.619819 5.493123 5.320573 4.799015 3.179251 4.233547 2.618270 5.492967 5.321010 4.800624 0.000000 4.178224 2.760558 2.975178 2.976420 3.736934 3.740389 2.186265 5.102619 4.353592 5.106428 4.355926 1.096888 3.437531 2.168147 3.913061 3.437126 2.362710 3.899440 2.363358 3.899668 3.385788 3.390973 5.800526 5.691830 5.179355 5.171335 3.832636 4.989159 5.694222 5.805130 5.183867 5.174725 3.834303 4.990056 4.772943 0.000000 2.266172 2.764446 3.893598 3.892447 4.008114 4.005516 2.163839 4.046933 5.518263 4.046862 5.515024 3.424257 1.092606 3.914524 2.184933 3.447171 4.605818 4.587446 4.604256 4.587176 3.538029 3.533198 4.635865 4.831988 3.200278 5.956115 5.873418 6.167241 4.833055 4.635294 3.201770 5.952403 5.869077 6.165328 3.214041 4.335630 0.000000 5.864784 4.732283 5.137955 5.138486 5.392855 5.395500 3.451591 6.651779 5.966371 6.656146 5.967143 2.175014 3.918045 1.096106 3.436228 2.180894 4.673311 6.187347 4.672717 6.187354 4.594144 4.598433 7.076798 7.490525 6.612648 6.457034 5.369091 6.852349 7.493568 7.082291 6.618243 6.459225 5.368085 6.852007 6.681854 2.488743 5.010579 0.000000 4.713094 4.749968 5.735548 5.734624 5.597990 5.596427 3.447139 5.894548 6.876561 5.896210 6.873207 3.912485 2.175567 3.435997 1.096241 2.178486 6.137516 6.660927 6.135657 6.660637 4.717566 4.714460 6.169315 6.875762 5.222265 7.112930 6.987185 7.768516 6.877919 6.170956 5.225868 7.109415 6.981886 7.766171 5.690918 5.009298 2.514470 4.345762 0.000000 6.081245 5.481953 6.215586 6.215299 6.161088 6.161644 3.947001 6.987174 7.068793 6.990651 7.067083 3.444073 3.448131 2.183100 2.183072 1.095908 6.171125 7.289007 6.169619 7.288817 5.161370 5.162069 7.245101 7.988731 6.645168 7.335290 6.787645 8.058462 7.991668 7.249334 6.650409 7.334311 6.783630 8.056751 7.050169 4.340961 4.356100 2.516256 2.515402 0.000000 C15H24O 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 0 196.15989999999994 AuxInfo=1/0/N:8,9,10,11,16,14,15,12,13,3,4,5,6,7,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,14.3/rA:40OCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s2;s5;s5;s6;s6;s7;s7;s12;s13;s14s15;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5387504 0.4207764 0.3077356 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= 10440 NPrTT= 51768 LenC2= 9767 LenP2D= 31849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.903051151944 -660.025435829820 -0.122384677876 -660.296464018519 -0.271028188699 -660.301924258870 -0.005460240351 -660.309086759938 -0.007162501068 -660.309414489892 -0.000327729955 -660.309449181951 -0.000034692058 -660.309453216145 -0.000004034194 -660.309492620270 -0.000039404125 -660.309492870343 -0.000000250073 -660.309492868023 0.000000002320 -660.309493078285 -0.000000210262 -660.309493083567 -0.000000005283 -660.309493083739 -0.000000000172 -660.309493083791 -0.000000000051 -660.309493083775 0.000000000016 -660.309493084 16 6.566629915648e+02 -3.846337557970e+03 1.373267878250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 402653184 MDV= 166264199 LenX= 166264199 LenY= 166220494 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813823. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 2.50D+02 6.77D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 4.91D+01 1.54D+00. 120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 1.70D-01 5.47D-02. 120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 2.52D-05 7.95D-04. 50 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 7.65D-09 1.01D-05. 4 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 9.76D-13 7.60D-08. 2 vectors produced by pass 6 Test12= 8.97D-15 1.00D-09 XBig12= 7.80D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 536 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.190 -0.012 179.321 0.031 0.140 154.158 194.605 -0.039 315.967 0.102 0.447 300.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2924.700S Fri Feb 9 11:22:22 2018 -18.75643 -9.96144 -9.90874 -9.90254 -9.90109 -9.90076 -9.90009 -9.89392 -9.89392 -9.89345 -9.89288 -9.89287 -9.87566 -9.87566 -9.86774 -9.86772 -0.92664 -0.77314 -0.73377 -0.71690 -0.68887 -0.66793 -0.64967 -0.60358 -0.60232 -0.60207 -0.56400 -0.53923 -0.51574 -0.49953 -0.48728 -0.45611 -0.43486 -0.40910 -0.40416 -0.40115 -0.38697 -0.38686 -0.37290 -0.37116 -0.36805 -0.36577 -0.34320 -0.34229 -0.32970 -0.32821 -0.32109 -0.31203 -0.30937 -0.30082 -0.29768 -0.29009 -0.28413 -0.28201 -0.27283 -0.27192 -0.26661 -0.26142 -0.22116 -0.21707 -0.20630 -0.03459 -0.03026 0.03678 0.08332 0.09324 0.09421 0.09705 0.10148 0.11290 0.11895 0.12279 0.12418 0.13200 0.13723 0.14040 0.14704 0.14835 0.14955 0.15289 0.16209 0.16620 0.17097 0.17116 0.18593 0.19022 0.19099 0.19614 0.19830 0.20502 0.21093 0.21149 0.22235 0.22950 0.23524 0.23698 0.24578 0.24583 0.25379 0.26177 0.27144 0.27487 0.28071 0.28639 0.29614 0.30294 0.31172 0.31364 0.31759 0.32508 0.33469 0.34134 0.34593 0.35434 0.35479 0.36209 0.36408 0.37235 0.38117 0.39498 0.40746 0.40752 0.41653 0.41901 0.42325 0.43635 0.43690 0.43886 0.46022 0.46354 0.48260 0.48705 0.50736 0.51690 0.52464 0.53405 0.55459 0.56767 0.59128 0.60391 0.61692 0.62203 0.64484 0.64974 0.65652 0.69720 0.70171 0.73441 0.76598 0.80827 0.81197 0.85613 0.86602 0.87394 0.91247 0.91538 0.93776 0.95858 0.96480 0.97053 0.97332 0.99026 1.00920 1.03671 1.04765 1.06326 1.06590 1.07028 1.08251 1.10373 1.10820 1.11874 1.14209 1.14287 1.15463 1.16587 1.18270 1.19680 1.20024 1.20701 1.22857 1.26569 1.28263 1.28491 1.33262 1.33879 1.35705 1.38964 1.39734 1.50669 1.52967 1.81933 22.34423 22.51106 22.55676 22.56330 22.56553 22.62217 22.64808 22.65020 22.66866 22.67604 22.68968 22.69369 22.69409 22.71174 22.78888 41.58029 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.485687 0.168064 -0.431331 -0.431226 -0.025331 -0.025331 0.333918 -0.729631 -0.719538 -0.729649 -0.719569 -0.389001 -0.396776 -0.254911 -0.221214 -0.245967 0.183435 0.195748 0.183499 0.195730 0.230890 0.230923 0.205692 0.189104 0.259260 0.215694 0.210535 0.203985 0.189125 0.205714 0.259161 0.215671 0.210584 0.203996 0.336920 0.221580 0.284215 0.222753 0.223364 0.225601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.148766 0.168064 -0.052148 -0.051997 0.205559 0.205592 0.333918 -0.075575 -0.089325 -0.075648 -0.089318 -0.167421 -0.112560 -0.032158 0.002150 -0.020366 0.00000 -1.24916907e-05 -3.69842409e-01 -4.52546894e-01 1.46189943e+02 -1.16562019e-02 1.79321240e+02 3.06579216e-02 1.40192145e-01 1.54158436e+02 -9.3861 0.0000 0.0003 0.0007 2.4717 12.0624 30.7427 38.6689 40.3873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7174 38.3212 40.1294 60.0731 69.4724 98.2501 162.9111 200.7028 207.7287 210.7116 217.9456 230.0923 233.9309 253.1341 281.7925 310.0209 310.5972 325.6687 329.4569 374.7613 402.6009 415.9599 416.8527 424.6380 464.6826 492.9427 551.2235 616.8895 649.4211 706.8938 708.5828 774.8481 792.5094 823.0599 850.0124 855.0715 869.8711 916.4633 916.8194 922.7082 929.4055 939.6527 954.9867 957.1682 979.2680 979.7625 989.8131 999.5206 1024.8124 1041.0774 1047.9523 1081.2898 1097.9632 1130.1028 1137.8104 1144.5266 1159.6391 1171.8113 1178.2141 1183.4099 1191.9232 1223.4631 1223.8552 1284.9923 1296.7727 1317.3474 1329.5647 1331.0345 1336.5258 1348.5047 1370.0473 1371.5329 1374.0861 1379.8420 1391.0924 1393.2365 1433.5303 1444.6436 1457.6950 1467.3197 1468.7675 1470.5926 1472.9083 1479.3460 1479.9370 1483.9276 1493.5826 1494.5234 1589.7496 1613.0680 2940.5062 2947.5765 2962.2362 2962.3256 2964.8402 2965.4580 2985.8077 2987.2592 3007.0830 3017.3995 3049.8871 3050.0741 3059.1956 3059.7136 3067.4323 3067.6845 3097.0867 3097.2026 3115.6656 3125.6225 3138.8221 3157.1251 3179.0231 3569.5601 2.6729 3.3917 2.6938 3.8118 3.1731 3.4360 1.8285 1.4174 1.2044 1.9052 1.8898 1.4595 1.8855 1.8684 1.8297 2.1854 2.9163 1.6998 3.3411 2.1261 2.8077 2.1888 1.8471 2.7793 2.4812 3.2032 3.2218 6.4060 3.4894 1.6640 4.7396 2.0327 2.8204 2.9663 2.5771 1.2750 1.4666 1.2383 1.1854 1.4722 1.7030 1.9145 1.4206 1.4708 1.3639 2.1226 6.2381 1.3177 2.6623 2.7560 2.5015 1.6042 1.4650 1.6692 2.5991 2.0820 2.1732 1.0681 1.8016 1.8271 1.1484 1.3016 1.5364 1.3048 1.2631 1.3620 1.4850 1.5625 1.4577 1.4231 1.4495 1.2061 1.3634 6.0752 1.2116 1.2282 2.2272 1.0819 1.0820 1.0502 1.0515 1.0519 1.0647 1.0488 1.1022 2.0912 1.0517 1.0531 6.2019 6.0754 1.0632 1.0627 1.0371 1.0370 1.0386 1.0390 1.0812 1.0810 1.0964 1.0961 1.0979 1.0979 1.0986 1.0984 1.0991 1.0990 1.0979 1.0979 1.0852 1.0876 1.0938 1.0991 1.0952 1.0656 0.0015 0.0029 0.0026 0.0081 0.0090 0.0195 0.0286 0.0336 0.0306 0.0498 0.0529 0.0455 0.0608 0.0705 0.0856 0.1238 0.1658 0.1062 0.2137 0.1759 0.2681 0.2231 0.1891 0.2953 0.3157 0.4586 0.5768 1.4363 0.8671 0.4899 1.4021 0.7190 1.0437 1.1840 1.0971 0.5492 0.6538 0.6128 0.5871 0.7385 0.8667 0.9960 0.7633 0.7939 0.7706 1.2005 3.6009 0.7756 1.6474 1.7599 1.6186 1.1051 1.0406 1.2560 1.9825 1.6069 1.7218 0.8641 1.4735 1.5076 0.9612 1.1479 1.3558 1.2694 1.2514 1.3926 1.5467 1.6310 1.5342 1.5247 1.6030 1.3367 1.5167 6.8151 1.3814 1.4046 2.6966 1.3303 1.3545 1.3323 1.3365 1.3403 1.3610 1.3523 1.4223 2.7131 1.3823 1.3859 9.2349 9.3139 5.4164 5.4400 5.3616 5.3616 5.3789 5.3834 5.6790 5.6835 5.8415 5.8801 6.0169 6.0176 6.0574 6.0588 6.0931 6.0933 6.2047 6.2050 6.2067 6.2603 6.3493 6.4544 6.5212 8.0000 0.6383 0.0092 0.0332 0.0555 0.0082 0.1704 7.0693 0.5842 0.0694 1.3981 33.8723 1.4577 0.7087 0.2150 17.7176 14.9034 1.7040 146.9515 2.9664 0.0074 0.5907 0.1115 0.1443 1.5198 1.2477 0.7131 11.0594 0.0621 27.5080 70.2088 0.9146 29.3372 2.7071 7.7681 6.5120 0.1547 9.4038 14.0343 4.9660 7.6414 26.9623 3.4253 0.1674 0.0072 0.2877 18.5726 0.0822 1.0633 7.9811 5.2291 0.2270 11.4795 1.7235 28.3617 3.1200 40.5042 0.8991 0.2481 34.5007 3.6060 0.2349 3.0425 4.8333 7.4751 1.3937 2.5692 2.4815 1.3029 6.0014 3.0465 12.5870 0.6131 54.7884 2.0808 20.9202 13.6198 14.4068 0.0227 3.2787 0.0175 6.5801 0.8999 19.1071 0.1747 24.5752 7.3402 16.1996 15.0915 0.9824 5.6403 7.2826 51.4237 0.5643 61.8231 65.3509 40.5982 3.1283 27.3347 3.9889 53.0733 18.1022 13.7557 6.6311 153.8887 70.5860 38.1176 21.2638 14.6853 7.0433 3.5525 37.7062 29.1223 5.6329 3.9466 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.04 -0.04 0.01 -0.04 0.03 0.00 0.00 0.00 0.03 0.21 0.05 0.00 -0.11 0.02 0.03 -0.21 -0.05 0.00 0.11 -0.01 0.06 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 0.03 -0.05 0.00 -0.01 0.00 0.05 0.03 0.05 0.00 -0.01 0.00 -0.05 0.00 0.05 -0.18 0.00 -0.05 0.18 0.02 0.23 0.00 0.05 0.20 0.19 0.03 0.32 0.01 0.01 -0.07 -0.03 0.00 -0.24 -0.05 0.01 -0.14 0.16 0.05 -0.20 -0.19 0.02 -0.23 0.00 0.03 -0.32 -0.01 0.01 0.07 0.03 0.00 0.24 0.05 0.01 0.14 -0.16 -0.05 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.03 0.01 0.00 -0.03 -0.01 0.02 0.02 0.06 0.02 -0.02 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