Gaussian 09 GINC-KIMIK2111 CBGUSER 000004458 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:9,10,7,3,5,2,8,11,6,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:29OCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s6;s1s8;s2;s2;s3;s3;s5;s7;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20336.inp" -scrdir="/scratch/" chk=000004458.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004458 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 29 3 4 12 13 5 14 15 7 8 6 16 9 10 17 18 19 11 20 21 22 23 24 25 26 27 28 1.4213 0.9728 1.5344 1.5143 1.0972 1.0981 1.5036 1.0926 1.0974 1.5075 1.3474 1.3464 1.0898 1.5056 1.5022 1.0955 1.0937 1.0906 1.4956 1.0897 1.095 1.0952 1.0951 1.0954 1.0911 1.0951 1.0911 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 4 4 12 2 2 2 5 5 14 2 2 7 3 3 6 5 5 9 4 4 4 17 17 18 4 4 11 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 8 8 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 4 12 13 12 13 13 5 14 15 14 15 15 7 8 8 6 16 16 9 10 10 17 18 19 18 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 27 28 27 28 28 107.6891 113.7597 109.049 109.0749 108.824 109.8748 105.9623 112.6095 109.7418 108.0582 112.8694 107.5933 105.5909 115.1419 124.851 119.99 128.1275 114.0818 117.7762 120.3243 125.3593 114.3128 109.7418 110.6132 115.0248 108.0835 106.9878 106.095 127.9676 116.9471 115.0769 110.2319 112.4661 110.2436 107.6058 108.5312 107.6296 109.9618 114.0024 109.9908 106.9357 108.2265 107.5206 108.5906 107.0597 107.6259 114.2537 109.9307 109.1426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 2 2 14 14 15 15 2 2 2 8 8 8 2 2 7 7 3 3 16 16 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 27 28 5 14 15 5 14 15 5 14 15 7 8 7 8 7 8 6 16 6 16 6 16 17 18 19 17 18 19 11 20 11 20 9 10 9 10 21 22 23 21 22 23 24 25 26 24 25 26 1 27 28 1 27 28 -64.0239 59.794 177.014 59.4212 -67.2149 178.1175 -178.913 54.4509 -60.2166 -63.6207 169.7433 55.0757 62.237 -119.2736 -59.5537 118.9357 -175.1597 3.3297 -125.6991 55.732 -0.7552 -179.3241 115.3329 -63.236 56.4687 -62.6965 177.1396 -122.1 118.7348 -1.4291 -178.4234 2.6883 -0.0023 -178.8906 -179.6178 1.1157 -1.0945 179.639 -120.0986 -0.0167 120.1035 59.245 179.3268 -60.5529 -124.284 -4.2187 116.6225 56.4108 176.4761 -62.6827 148.1255 28.7175 -94.3721 -32.9686 -152.3766 84.5338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4987 LenP2D= 16953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.65D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00240 0.00332 0.00592 0.00692 0.00722 0.00750 0.01299 0.01311 0.01438 0.01576 0.01745 0.02784 0.02929 0.03952 0.04068 0.05388 0.05492 0.06256 0.06906 0.06974 0.07042 0.07144 0.07253 0.07307 0.07460 0.08974 0.09569 0.11962 0.12910 0.12964 0.14563 0.15540 0.15979 0.15996 0.16000 0.16000 0.16002 0.16009 0.16027 0.16044 0.16129 0.16692 0.16740 0.21546 0.21965 0.22093 0.22571 0.22713 0.24782 0.25180 0.25348 0.29000 0.30354 0.31320 0.31689 0.32078 0.32183 0.32396 0.33795 0.33912 0.34036 0.34078 0.34199 0.34208 0.34235 0.34236 0.34254 0.34358 0.34436 0.34479 0.34632 0.34776 0.34811 0.34872 0.35415 0.36603 0.44720 0.52952 0.56467 0.60750 RFO step: Lambda=-6.51647593D-08. 1 2 0.00096709 0.00000086 0.00000080 0.00000005 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 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 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 2.80519 1.87347 2.95101 2.88199 2.10016 2.09213 2.86368 2.08832 2.09934 2.87009 2.58217 2.57820 2.08317 2.87497 2.87164 2.09237 2.09306 2.08342 2.85047 2.07962 2.09486 2.08571 2.09486 2.09463 2.08335 2.09463 2.09475 2.08691 1.88208 1.99835 1.87883 1.90010 1.90408 1.91193 1.86585 1.96842 1.91509 1.87057 1.94260 1.91157 1.85045 2.01384 2.09715 2.17217 2.24112 1.99497 2.04710 2.10723 2.17850 1.99744 1.93078 1.93000 1.97125 1.86560 1.88904 1.87305 2.22985 2.06496 1.98829 1.93738 1.95033 1.93972 1.88593 1.85970 1.88731 1.92860 1.97790 1.93080 1.87745 1.85716 1.88702 1.94746 1.92610 1.80226 1.95737 1.93872 1.88502 -0.87315 1.31542 -2.95674 1.08160 -1.09473 -3.09650 -3.08132 1.02554 -0.97623 -1.06469 3.04217 1.04040 1.00247 -2.13180 -1.10389 2.04503 -3.14083 0.00809 -2.31415 0.82597 -0.15293 2.98719 1.88756 -1.25550 0.77571 -1.28772 2.89616 -2.37356 1.84619 -0.25311 -3.12190 0.00508 0.02772 -3.12848 -3.14137 -0.00511 0.00173 3.13799 -2.11307 -0.00641 2.10363 1.03333 3.13999 -1.03315 -2.07664 0.03188 2.15441 1.05992 -3.11474 -0.99222 2.19102 0.01990 -2.09137 -0.93650 -3.10763 1.06429 0.00013 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00009 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00005 0.00002 -0.00001 0.00003 -0.00007 -0.00003 0.00006 -0.00004 0.00005 0.00002 0.00000 -0.00011 0.00000 0.00005 0.00003 0.00008 -0.00012 0.00004 0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00008 0.00004 0.00004 -0.00010 0.00011 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00005 -0.00004 -0.00029 -0.00033 -0.00036 0.00014 0.00013 0.00015 0.00018 0.00017 0.00019 0.00019 0.00017 0.00020 0.00015 0.00021 0.00018 0.00024 0.00010 0.00016 0.00037 0.00020 0.00039 0.00022 0.00046 0.00029 0.00168 0.00179 0.00171 0.00162 0.00172 0.00165 -0.00026 0.00008 -0.00019 0.00015 -0.00013 -0.00017 0.00004 0.00000 0.00024 0.00025 0.00030 0.00028 0.00029 0.00033 0.00030 0.00033 0.00034 0.00026 0.00030 0.00030 0.00119 0.00122 0.00125 0.00087 0.00089 0.00092 0.00030 0.00000 0.00012 0.00002 -0.00006 0.00000 -0.00006 -0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00013 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00009 0.00001 0.00000 -0.00009 0.00000 -0.00003 0.00004 0.00001 0.00008 -0.00010 -0.00011 0.00003 0.00008 0.00012 0.00000 -0.00003 0.00004 -0.00002 -0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00006 0.00007 0.00001 -0.00012 -0.00001 -0.00004 -0.00002 0.00006 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00005 -0.00005 0.00002 0.00001 -0.00014 -0.00008 0.00010 0.00008 0.00001 0.00004 0.00005 -0.00001 0.00005 -0.00038 -0.00032 -0.00028 -0.00039 -0.00033 -0.00029 -0.00031 -0.00025 -0.00021 -0.00039 -0.00036 -0.00036 -0.00033 -0.00048 -0.00045 -0.00066 -0.00068 -0.00082 -0.00085 -0.00071 -0.00073 0.00076 0.00072 0.00064 0.00073 0.00069 0.00061 -0.00012 -0.00008 -0.00009 -0.00005 -0.00013 -0.00018 -0.00011 -0.00015 0.00043 0.00039 0.00040 0.00047 0.00043 0.00044 0.00116 0.00107 0.00112 0.00111 0.00103 0.00108 -0.00052 -0.00036 -0.00048 -0.00056 -0.00041 -0.00052 0.00020 0.00002 0.00014 0.00003 -0.00003 -0.00001 -0.00008 0.00000 -0.00001 -0.00010 0.00000 0.00002 -0.00001 -0.00005 -0.00001 0.00005 0.00001 -0.00001 -0.00004 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00007 -0.00007 -0.00005 0.00009 -0.00002 0.00013 -0.00008 -0.00011 -0.00008 0.00008 0.00017 0.00003 0.00005 -0.00007 0.00002 0.00000 0.00007 -0.00007 -0.00003 -0.00002 0.00004 -0.00005 0.00009 0.00007 -0.00007 -0.00008 0.00003 -0.00014 0.00009 0.00005 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00014 -0.00009 0.00011 0.00006 0.00006 0.00001 -0.00025 -0.00034 -0.00031 -0.00024 -0.00019 -0.00013 -0.00021 -0.00016 -0.00010 -0.00012 -0.00008 -0.00001 -0.00024 -0.00015 -0.00018 -0.00009 -0.00038 -0.00029 -0.00029 -0.00048 -0.00043 -0.00063 -0.00025 -0.00044 0.00244 0.00250 0.00235 0.00234 0.00241 0.00226 -0.00038 0.00000 -0.00029 0.00010 -0.00027 -0.00035 -0.00007 -0.00015 0.00067 0.00065 0.00070 0.00075 0.00072 0.00077 0.00145 0.00140 0.00146 0.00137 0.00133 0.00139 0.00068 0.00086 0.00077 0.00030 0.00049 0.00040 2.80539 1.87349 2.95115 2.88202 2.10014 2.09212 2.86360 2.08832 2.09932 2.86999 2.58217 2.57822 2.08316 2.87492 2.87164 2.09242 2.09307 2.08342 2.85043 2.07959 2.09488 2.08571 2.09487 2.09464 2.08335 2.09462 2.09471 2.08693 1.88207 1.99828 1.87877 1.90004 1.90417 1.91191 1.86598 1.96834 1.91499 1.87049 1.94267 1.91174 1.85048 2.01389 2.09708 2.17219 2.24112 1.99504 2.04703 2.10720 2.17848 1.99749 1.93073 1.93009 1.97132 1.86553 1.88897 1.87308 2.22972 2.06505 1.98834 1.93737 1.95033 1.93976 1.88592 1.85967 1.88733 1.92857 1.97789 1.93085 1.87743 1.85715 1.88705 1.94732 1.92601 1.80238 1.95743 1.93878 1.88502 -0.87339 1.31508 -2.95705 1.08136 -1.09493 -3.09663 -3.08153 1.02537 -0.97633 -1.06481 3.04209 1.04039 1.00223 -2.13195 -1.10408 2.04493 -3.14121 0.00780 -2.31444 0.82549 -0.15337 2.98657 1.88731 -1.25594 0.77815 -1.28522 2.89851 -2.37122 1.84860 -0.25086 -3.12228 0.00509 0.02743 -3.12838 3.14155 -0.00546 0.00166 3.13784 -2.11240 -0.00576 2.10433 1.03408 3.14072 -1.03238 -2.07519 0.03328 2.15587 1.06129 -3.11342 -0.99083 2.19170 0.02076 -2.09060 -0.93620 -3.10714 1.06469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000016 0.004525 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.292461e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 29 3 4 12 13 5 14 15 7 8 6 16 9 10 17 18 19 11 20 21 22 23 24 25 26 27 28 1.4844 0.9914 1.5616 1.5251 1.1114 1.1071 1.5154 1.1051 1.1109 1.5188 1.3664 1.3643 1.1024 1.5214 1.5196 1.1072 1.1076 1.1025 1.5084 1.1005 1.1086 1.1037 1.1086 1.1084 1.1025 1.1084 1.1085 1.1043 -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 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 11 3 3 3 4 4 12 2 2 2 5 5 14 2 2 7 3 3 6 5 5 9 4 4 4 17 17 18 4 4 11 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 8 8 27 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 4 12 13 12 13 13 5 14 15 14 15 15 7 8 8 6 16 16 9 10 10 17 18 19 18 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 27 28 27 28 28 107.8354 114.4969 107.6492 108.8676 109.0956 109.5454 106.9053 112.7822 109.7267 107.1756 111.3025 109.525 106.023 115.3844 120.1579 124.4562 128.4065 114.3031 117.2903 120.7354 124.819 114.445 110.6255 110.5809 112.9445 106.8913 108.2343 107.3179 127.7612 118.3133 113.9208 111.0039 111.7459 111.1376 108.0561 106.5528 108.1347 110.5005 113.3254 110.6269 107.57 106.4077 108.1185 111.5813 110.3573 103.2621 112.1489 111.0802 108.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 4 4 4 12 12 12 13 13 13 3 3 12 12 13 13 2 2 14 14 15 15 2 2 2 8 8 8 2 2 7 7 3 3 16 16 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 8 27 28 5 14 15 5 14 15 5 14 15 7 8 7 8 7 8 6 16 6 16 6 16 17 18 19 17 18 19 11 20 11 20 9 10 9 10 21 22 23 21 22 23 24 25 26 24 25 26 1 27 28 1 27 -50.0276 75.3678 -169.4086 61.9708 -62.7237 -177.4163 -176.5466 58.7589 -55.9337 -61.0021 174.3034 59.6108 57.4373 -122.1429 -63.2484 117.1715 -179.9564 0.4635 -132.5912 47.3246 -8.7623 171.1535 108.1493 -71.9349 44.4451 -73.7809 165.9379 -135.9952 105.7788 -14.5024 -178.8718 0.2911 1.5882 -179.2488 180.0127 -0.2927 0.0991 179.7936 -121.0702 -0.367 120.5294 59.2052 179.9084 -59.1952 -118.9829 1.8266 123.4386 60.7287 -178.4617 -56.8497 125.5363 1.14 -119.8267 -53.6575 -178.0538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:9,10,7,3,5,2,8,11,6,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:29OCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s6;s1s8;s2;s2;s3;s3;s5;s7;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834109 0.000000 5.991894 1.534399 0.000000 3.617761 1.514329 2.553414 0.000000 5.946057 2.527714 1.503649 3.050059 0.000000 6.482961 3.665162 2.563885 3.825367 1.346363 0.000000 4.287569 2.550604 3.120699 1.507509 3.720754 4.116016 0.000000 2.368965 2.537805 3.624600 1.347359 3.722715 4.427541 2.473561 0.000000 6.883686 4.865719 3.920892 4.884068 2.475208 1.505646 5.296428 5.147216 0.000000 7.154875 4.309242 3.144431 4.320957 2.531824 1.502195 4.068984 5.127929 2.527051 0.000000 1.421253 3.959595 4.940966 2.555688 4.886558 5.300766 3.023640 1.495575 5.824734 5.826800 0.000000 5.343650 1.097182 2.158033 2.137569 3.461897 4.560570 2.792629 3.220673 5.857953 4.993513 4.548711 0.000000 4.765404 1.098071 2.159026 2.151643 2.798420 4.077349 3.482619 2.659304 5.057277 5.004194 4.153608 1.752773 0.000000 6.438897 2.163481 1.092576 2.862268 2.175227 2.760052 2.865603 4.104352 4.253973 2.769394 5.258279 2.451030 3.058242 0.000000 6.834185 2.145394 1.097437 3.474769 2.112552 3.205467 4.112436 4.493198 4.457032 3.826239 5.891079 2.464566 2.431891 1.744308 0.000000 5.801264 2.802095 2.187636 3.379706 1.089753 2.089916 4.376687 3.735474 2.635922 3.494359 4.944802 3.803255 2.634216 3.104353 2.518989 0.000000 4.891552 2.781366 3.450713 2.142081 4.391649 4.901544 1.095540 3.195583 6.197946 4.741903 3.786757 2.574694 3.758869 3.049219 4.272447 5.071503 0.000000 5.112574 2.840905 2.828919 2.151674 3.278028 3.398663 1.093705 3.184790 4.647036 3.081027 3.754854 3.198553 3.845126 2.327217 3.852301 4.131007 1.772073 0.000000 3.889805 3.519354 4.134120 2.202967 4.518738 4.732136 1.090640 2.648508 5.734459 4.608393 2.604131 3.789981 4.337078 3.885509 5.160865 5.118805 1.757239 1.745586 0.000000 2.523581 2.720572 3.830090 2.081680 3.802676 4.669481 3.452067 1.089663 5.230563 5.625750 2.192153 3.466558 2.382406 4.545009 4.521735 3.504332 4.096925 4.085141 3.732529 0.000000 6.606120 5.321549 4.558233 5.024254 3.190324 2.146191 5.286179 5.132053 1.094952 2.784795 5.530298 6.327808 5.581128 4.789777 5.258826 3.398471 6.275208 4.650419 5.518544 5.327719 0.000000 6.672703 4.875800 4.108927 4.975780 2.608238 2.174063 5.671780 5.047122 1.095153 3.483379 5.789811 5.922027 4.825421 4.687714 4.538725 2.295656 6.580502 5.195439 6.128855 4.904013 1.767394 0.000000 7.978166 5.690736 4.555417 5.847526 3.190574 2.146431 6.172779 6.205295 1.095074 2.794983 6.904023 6.621874 5.897016 4.789668 4.926313 3.389041 7.013248 5.418847 6.648034 6.282496 1.777717 1.767761 0.000000 8.210589 5.236267 3.921832 5.383311 3.254242 2.140125 5.133151 6.190183 2.758625 1.095435 6.895136 5.882300 5.877211 3.532989 4.392186 4.125689 5.743296 4.117737 5.671861 6.628605 3.100419 3.773218 2.577457 0.000000 7.221079 3.929849 2.769773 4.056707 2.728123 2.186412 3.609569 5.086547 3.491429 1.091060 5.871136 4.407930 4.777628 2.061195 3.425241 3.806162 4.070995 2.580714 4.276068 5.669851 3.807586 4.340604 3.786436 1.756901 0.000000 6.850394 4.756900 3.854785 4.409846 3.214044 2.140207 3.957151 5.063666 2.806783 1.095059 5.485013 5.464419 5.490460 3.456864 4.691868 4.100956 4.737595 2.972401 4.241453 5.683710 2.619281 3.802242 3.192120 1.774688 1.763218 0.000000 2.029847 4.308674 5.289233 2.819977 5.424288 5.761892 2.760044 2.183535 6.426500 6.031204 1.091084 4.707810 4.708479 5.401635 6.275742 5.661294 3.369491 3.573062 2.039137 3.080645 6.085901 6.542484 7.469722 7.112027 5.942591 5.603046 0.000000 2.039030 4.467553 5.176512 3.102849 4.816323 4.988162 3.469269 2.132662 5.275690 5.519313 1.093746 5.213617 4.666602 5.486298 6.171476 4.863326 4.402871 3.933076 2.987054 2.695937 4.820962 5.263373 6.346268 6.535402 5.750387 5.053197 1.780282 0.000000 0.972812 4.762598 6.079562 3.650802 6.258185 6.931837 4.323716 2.555303 7.483536 7.574337 1.951036 5.088020 4.677246 6.511265 6.853358 6.134397 4.723246 5.275157 4.002307 2.689679 7.299463 7.277308 8.571749 8.650579 7.513056 7.345637 2.263480 2.840707 0.000000 1.4585695 0.5199891 0.4665118 -9.88938 -9.88173 -9.88080 -9.87995 -9.87981 -9.87722 -0.93672 -0.74993 -0.72896 -0.68579 -0.64239 -0.62274 -0.61449 -0.58359 -0.53964 -0.46707 -0.46153 -0.45449 -0.42022 -0.40290 -0.40004 -0.38925 -0.38471 -0.37416 -0.37151 -0.34491 -0.34081 -0.33870 -0.32257 -0.31415 -0.31222 -0.30397 -0.28327 -0.27783 -0.26418 -0.21770 -0.19797 -0.19570 -0.00863 0.00372 0.06274 0.07848 0.09745 0.10441 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13228 0.85956 0.94436 0.88731 1.07907 1.12676 1.26188 0.30804 0.35235 0.47543 1.17426 0.81417 0.72578 0.65856 0.86504 0.90899 0.90983 0.09888 0.20684 0.19553 1.17423 0.81418 0.72598 0.63335 0.86550 0.89332 0.93155 0.09860 0.13433 0.20687 1.17445 0.81404 0.75619 0.35146 0.83089 0.84607 0.88058 0.05931 0.01542 -0.23189 1.17441 0.81405 0.75056 0.48488 0.82058 0.87762 0.90587 0.19733 0.08376 0.18187 1.17444 0.81410 0.75738 0.34310 0.80777 0.88099 0.87587 0.14090 -0.05286 -0.12977 1.17415 0.81423 0.72238 0.74236 0.93253 0.92803 0.89090 0.25389 0.23897 0.16192 1.17440 0.81403 0.74963 0.51968 0.84528 0.85406 0.91681 0.18717 0.12966 0.24391 1.17419 0.81429 0.72773 0.71048 0.92382 0.89108 0.92599 0.22384 0.15976 0.23759 1.17417 0.81428 0.72578 0.71399 0.92321 0.93193 0.89230 0.22292 0.23477 0.16964 1.17431 0.81421 0.74687 0.60139 0.79559 0.95789 0.88041 0.09564 0.21383 0.09634 0.51663 0.27553 0.51793 0.26152 0.52163 0.26323 0.51626 0.27079 0.52150 0.26290 0.51360 0.26393 0.51472 0.23636 0.51774 0.25520 0.51721 0.22723 0.51300 0.26968 0.51508 0.25372 0.51316 0.27107 0.51256 0.26466 0.51765 0.25656 0.51260 0.26464 0.52449 0.27920 0.51846 0.25170 0.49864 0.16474 1.2324 1.9438 1.0730 2.5394 -73.1167 -70.7417 -67.1025 -9.1425 -1.5079 -1.7204 -2.7964 -0.4214 3.2178 -9.1425 -1.5079 -1.7204 1.5067 8.6010 -13.1396 14.9699 33.6546 9.3093 -5.1666 0.3302 0.7170 5.9720 -2288.7104 -724.5298 -434.7117 -166.1536 0.5155 -0.9790 -10.4958 -9.5254 -6.5170 -586.0244 -458.2349 -192.7178 -21.0664 -14.5565 4.2150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:9,10,7,3,5,2,8,11,6,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:29OCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s6;s1s8;s2;s2;s3;s3;s5;s7;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838688 0.000000 6.112560 1.561609 0.000000 3.628314 1.525083 2.596058 0.000000 6.233660 2.562764 1.515393 3.128651 0.000000 6.945559 3.755858 2.593569 4.000467 1.364325 0.000000 4.279431 2.572649 3.126722 1.518788 3.745109 4.235153 0.000000 2.475087 2.507359 3.657316 1.366426 3.805879 4.645706 2.553852 0.000000 7.444918 4.953851 3.966414 5.049815 2.509492 1.521367 5.403095 5.364302 0.000000 7.696771 4.446636 3.173993 4.584978 2.556986 1.519609 4.308504 5.463533 2.556789 0.000000 1.484442 3.955541 5.002986 2.582006 4.989677 5.567811 3.150176 1.508405 6.084075 6.264025 0.000000 5.260503 1.111359 2.173963 2.161010 3.493517 4.644817 2.852851 3.203643 5.945503 5.119761 4.567002 0.000000 4.791441 1.107107 2.186888 2.163632 2.812943 4.134883 3.509903 2.585650 5.110635 5.103894 4.090889 1.782240 0.000000 6.495587 2.196549 1.105090 2.876505 2.175870 2.769358 2.831237 4.129472 4.277758 2.775941 5.319482 2.494184 3.099120 0.000000 6.943377 2.167339 1.110920 3.515127 2.157744 3.226889 4.113918 4.519107 4.517215 3.790929 5.945345 2.438575 2.480148 1.770055 0.000000 6.009800 2.783110 2.210583 3.363726 1.102366 2.110864 4.325131 3.684912 2.667534 3.529019 4.888392 3.798099 2.592383 3.119799 2.632607 0.000000 4.972598 2.738716 3.274649 2.171968 4.252993 4.818820 1.107237 3.348964 6.138077 4.715333 4.043658 2.581161 3.771750 2.783322 4.074985 4.918446 0.000000 5.061792 2.956179 2.943009 2.171677 3.298388 3.467519 1.107598 3.188888 4.644229 3.318753 3.753374 3.407022 3.919739 2.454866 3.990319 4.060214 1.779160 0.000000 3.813757 3.523562 4.196065 2.197218 4.660192 5.029445 1.102500 2.737305 6.038459 5.062528 2.767436 3.779691 4.340608 3.911151 5.200559 5.156847 1.790369 1.780246 0.000000 2.743130 2.677514 3.862573 2.122408 3.907463 4.901842 3.533139 1.100489 5.483465 5.945592 2.198300 3.411162 2.276921 4.574107 4.542618 3.489231 4.227618 4.109765 3.825194 0.000000 7.306403 5.459558 4.624622 5.249238 3.246877 2.180011 5.428898 5.452088 1.108553 2.829995 5.906709 6.467603 5.698401 4.804202 5.336651 3.448535 6.266520 4.613469 5.885989 5.700710 0.000000 7.158791 4.920089 4.144182 5.067324 2.631701 2.185625 5.705910 5.160316 1.103711 3.514295 5.910233 5.970998 4.837731 4.704600 4.621766 2.312864 6.489731 5.119673 6.328010 5.069789 1.790398 0.000000 8.549399 5.792278 4.623828 6.036253 3.245326 2.181696 6.326060 6.431675 1.108554 2.831985 7.188011 6.720437 5.947347 4.863045 4.993120 3.445134 6.974292 5.501627 7.006069 6.523017 1.777077 1.791290 0.000000 8.775630 5.331297 3.917357 5.628855 3.267771 2.172007 5.378466 6.511502 2.833410 1.108428 7.345917 5.954522 5.923821 3.537787 4.295057 4.158229 5.702003 4.392021 6.150322 6.921865 3.205227 3.840962 2.657968 0.000000 7.601796 4.033970 2.776946 4.258949 2.737471 2.202570 3.799515 5.343934 3.525921 1.102460 6.223170 4.504851 4.852266 2.049104 3.366332 3.828338 3.976644 2.861316 4.638155 5.905666 3.841072 4.370635 3.855775 1.783761 0.000000 7.598181 5.012512 3.960462 4.816908 3.292790 2.173612 4.333519 5.578788 2.805865 1.108433 6.124042 5.718102 5.712904 3.505610 4.730563 4.177646 4.862992 3.254779 4.876542 6.182994 2.625440 3.821399 3.160659 1.775199 1.789996 0.000000 2.139434 4.277117 5.198955 2.763684 5.272180 5.684021 2.745973 2.182848 6.294193 6.118829 1.108495 4.786283 4.668645 5.284950 6.213815 5.388123 3.628213 3.314477 2.034037 3.124016 6.006598 6.307390 7.374783 7.221637 6.000796 5.845021 0.000000 2.043353 4.569100 5.420833 3.294944 5.093007 5.514795 3.894278 2.166369 5.752296 6.317889 1.104345 5.341837 4.591548 5.805819 6.377672 4.871888 4.895690 4.257395 3.545948 2.568877 5.462697 5.494644 6.857371 7.358004 6.466828 6.095367 1.790266 0.000000 0.991397 4.609654 6.010312 3.505941 6.368581 7.193948 4.130946 2.578089 7.863333 7.882078 2.021864 4.829515 4.602590 6.355555 6.769256 6.208165 4.625605 5.062106 3.717289 2.865541 7.816745 7.616356 8.951967 8.964334 7.653773 7.865639 2.490020 2.864927 0.000000 1.5672956 0.4675325 0.4292147 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= 143 143 143 143 143 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4954 LenP2D= 16760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.83D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.073511003290 -466.173797152971 -0.100286149681 -466.381931031574 -0.208133878603 -466.385204367412 -0.003273335838 -466.389609642172 -0.004405274760 -466.390109392277 -0.000499750105 -466.390128283486 -0.000018891209 -466.390195182766 -0.000066899280 -466.390195373144 -0.000000190377 -466.390195407331 -0.000000034187 -466.390195462722 -0.000000055391 -466.390195472559 -0.000000009837 -466.390195472787 -0.000000000229 -466.390195472838 -0.000000000050 -466.390195472853 -0.000000000015 -466.390195473 15 4.645483921200e+02 -2.313283440787e+03 7.681141837793e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 2818572288 MDV= 2760905143 LenX= 2760905143 LenY= 2760883386 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.84882590e-01 7.64732965e-01 4.22140526e-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 8 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 -0.024672192 -0.025730429 -0.015704565 -0.009709668 -0.005646014 -0.004220679 0.005483990 -0.000359160 -0.002171755 -0.000006907 0.005140724 0.015293568 -0.003306542 0.010068947 -0.002285206 0.002048411 -0.005344174 0.001451319 0.002972296 0.004313257 0.002087269 0.008762191 0.005598749 -0.009191911 -0.000711955 0.000337047 -0.002660018 -0.000055395 0.002680134 -0.000181972 0.013295290 0.004527414 0.002455651 -0.001251949 0.008552201 0.002255486 -0.001737726 -0.002489407 -0.006073986 0.002704461 0.000158423 0.007675869 0.002692106 0.007212922 -0.005010717 -0.002834521 -0.003181964 -0.006845307 0.001368743 0.008824004 0.003429463 0.008152171 0.000732799 0.003201475 -0.005616951 -0.005609172 0.001101633 -0.003474283 -0.005233719 -0.006916786 -0.000557178 -0.007386997 0.005187086 -0.002353426 -0.000047222 -0.005259275 0.008106776 -0.003756843 0.001578909 0.007502050 -0.002704258 0.002765639 -0.002483446 0.007344103 0.001179938 -0.001088640 -0.005980981 0.006573974 0.006618629 0.004872982 0.013930225 -0.000633767 -0.008358135 0.001305958 -0.009212568 0.011464768 -0.004951285 0.025730429 0.006946502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.401427240067 -466.401451361856 -0.000024121789 -466.401450677817 0.000000684039 -466.401451596812 -0.000000918995 -466.401451608639 -0.000000011827 -466.401451610083 -0.000000001444 -466.401451610318 -0.000000000235 -466.401451610336 -0.000000000017 -466.401451610 8 4.638552927678e+02 -2.289222297646e+03 7.564673912399e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 2818572288 MDV= 2760905143 LenX= 2760905143 LenY= 2760883386 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= 10731 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 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 -18.747806 -9.936523 -9.912966 -9.904564 -9.898513 -9.897421 -9.891619 -9.890605 -9.888194 -9.887368 -9.884337 -0.910821 -0.746941 -0.725982 -0.681509 -0.643711 -0.620692 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13240 0.85946 0.95043 0.90557 1.04206 1.06785 1.31246 0.34407 0.29947 0.53120 1.17431 0.81418 0.72440 0.67586 0.85446 0.90413 0.90056 0.09998 0.21272 0.19590 1.17428 0.81421 0.72372 0.65281 0.85470 0.88631 0.92416 0.10266 0.13384 0.18956 1.17451 0.81406 0.75965 0.36204 0.82543 0.82669 0.88019 0.06453 0.02669 -0.22193 1.17444 0.81408 0.75070 0.49638 0.82767 0.86960 0.88688 0.17454 0.08923 0.18457 1.17448 0.81412 0.75656 0.37046 0.81432 0.86899 0.85823 0.11499 -0.05510 -0.09224 1.17419 0.81428 0.72105 0.74620 0.92810 0.92175 0.88055 0.24700 0.24051 0.16170 1.17443 0.81410 0.74869 0.53177 0.84170 0.84134 0.91419 0.18531 0.13273 0.21052 1.17423 0.81431 0.72569 0.72369 0.91750 0.88131 0.92005 0.22847 0.15923 0.23818 1.17422 0.81431 0.72356 0.72812 0.91389 0.92307 0.88654 0.22879 0.22773 0.17528 1.17440 0.81420 0.74382 0.63118 0.72433 0.94711 0.91887 0.06494 0.19913 0.15203 0.51107 0.28331 0.51451 0.27097 0.51676 0.27422 0.51038 0.28068 0.51569 0.27858 0.50910 0.26927 0.50708 0.24572 0.51206 0.26570 0.51420 0.24594 0.50784 0.27635 0.51154 0.26006 0.50781 0.27768 0.50726 0.26937 0.51305 0.26476 0.50783 0.27397 0.51689 0.29436 0.51409 0.26421 0.48997 0.17698 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 O 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 -0.444992 -0.556499 -0.456236 0.488158 -0.268084 0.375190 -0.835335 -0.394784 -0.782650 -0.795509 -0.370014 0.205620 0.214522 0.209022 0.208936 0.205723 0.221626 0.247198 0.222246 0.239867 0.215807 0.228398 0.214508 0.223377 0.222195 0.218204 0.188750 0.221704 0.333052 0.00000 8.68994437e-01 6.89665328e-01 3.87477238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2088 1.7530 0.9849 2.9869 -80.3046 -68.2782 -67.3609 -9.1558 -1.1311 -0.6748 -8.3234 3.7031 4.6203 -9.1558 -1.1311 -0.6748 58.9602 0.8212 -12.6160 7.6680 37.2619 12.5163 -2.6217 -0.9365 -1.8355 3.5170 -2850.1820 -668.5404 -424.3627 -200.6356 -41.5187 42.9888 -7.2223 -28.7478 -8.4009 -589.2681 -514.6938 -181.9656 -19.0747 -13.1460 10.6705 0 -466.4014516 9.993E-9 3.021E-5 -6.1882364,2.7531362,3.4351002,-6.8071369,-0.8409128,-0.5016988 C01 [X(C10H18O1)] 0.8689944 0.6896653 0.3874772 @ -0.000110307 0.000037565 -0.000059264 -0.000053576 0.000036005 -0.000020218 0.000082083 -0.000033298 0.000010901 0.000016177 0.000006151 -0.000000351 -0.000027233 0.000028360 -0.000021459 0.000015596 -0.000027973 0.000007685 0.000008159 -0.000037531 -0.000029644 -0.000056073 -0.000006740 -0.000040119 -0.000007432 0.000016350 0.000009521 -0.000006458 -0.000006959 0.000000000 0.000165164 -0.000011010 0.000086724 0.000007928 -0.000016781 0.000002643 0.000009053 -0.000009277 0.000003935 -0.000022628 0.000004968 0.000000169 -0.000008019 0.000002705 0.000009334 0.000003253 -0.000006724 0.000010743 -0.000013441 0.000004082 0.000008866 0.000006615 0.000009529 0.000008998 0.000000073 0.000007868 0.000011734 0.000005973 0.000005165 0.000012651 -0.000005468 -0.000001856 -0.000002346 0.000000358 -0.000002121 -0.000000798 -0.000003819 -0.000002821 0.000000767 0.000000354 0.000006438 -0.000002484 -0.000000713 -0.000003747 0.000002690 0.000007244 0.000002613 -0.000003473 -0.000017227 0.000004380 -0.000026120 0.000007652 -0.000001543 0.000008896 -0.000003287 -0.000003797 0.000010021 136.1064 AuxInfo=1/0/N:9,10,7,3,5,2,8,11,6,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:29OCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s6;s1s8;s2;s2;s3;s3;s5;s7;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000004458 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,10,7,3,5,2,8,11,6,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:29OCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s6;s1s8;s2;s2;s3;s3;s5;s7;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6775.inp" -scrdir="/scratch/" chk=000004458-Freq.chk nprocshared=8 mem=21GB #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 000004458 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000061 0.093201 0.021616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.622316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.4981594840 146 336 146 43 43 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 29 29 29 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 0 136.1064 AuxInfo=1/0/N:9,10,7,3,5,2,8,11,6,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:29OCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s6;s1s8;s2;s2;s3;s3;s5;s7;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838688 0.000000 6.112560 1.561610 0.000000 3.628314 1.525083 2.596058 0.000000 6.233659 2.562764 1.515392 3.128651 0.000000 6.945558 3.755858 2.593569 4.000467 1.364325 0.000000 4.279431 2.572649 3.126722 1.518787 3.745108 4.235152 0.000000 2.475087 2.507359 3.657316 1.366426 3.805879 4.645706 2.553852 0.000000 7.444918 4.953851 3.966414 5.049815 2.509493 1.521368 5.403096 5.364303 0.000000 7.696771 4.446636 3.173993 4.584978 2.556986 1.519609 4.308505 5.463534 2.556789 0.000000 1.484441 3.955541 5.002985 2.582006 4.989677 5.567810 3.150176 1.508404 6.084075 6.264025 0.000000 5.260504 1.111359 2.173963 2.161011 3.493516 4.644817 2.852851 3.203644 5.945503 5.119762 4.567002 0.000000 4.791441 1.107107 2.186888 2.163632 2.812943 4.134883 3.509903 2.585651 5.110635 5.103895 4.090889 1.782240 0.000000 6.495587 2.196549 1.105090 2.876505 2.175869 2.769358 2.831237 4.129472 4.277758 2.775942 5.319482 2.494184 3.099120 0.000000 6.943377 2.167339 1.110921 3.515128 2.157744 3.226889 4.113918 4.519108 4.517215 3.790929 5.945345 2.438575 2.480148 1.770055 0.000000 6.009800 2.783110 2.210582 3.363726 1.102366 2.110864 4.325131 3.684912 2.667534 3.529019 4.888391 3.798099 2.592383 3.119799 2.632607 0.000000 4.972599 2.738716 3.274649 2.171969 4.252993 4.818819 1.107237 3.348965 6.138077 4.715334 4.043658 2.581162 3.771750 2.783322 4.074985 4.918446 0.000000 5.061793 2.956180 2.943009 2.171677 3.298387 3.467518 1.107599 3.188888 4.644230 3.318754 3.753374 3.407023 3.919739 2.454867 3.990319 4.060214 1.779160 0.000000 3.813758 3.523563 4.196066 2.197218 4.660192 5.029445 1.102501 2.737305 6.038460 5.062528 2.767436 3.779691 4.340608 3.911151 5.200559 5.156847 1.790369 1.780246 0.000000 2.743130 2.677513 3.862573 2.122408 3.907462 4.901842 3.533139 1.100489 5.483466 5.945592 2.198300 3.411162 2.276921 4.574107 4.542618 3.489231 4.227618 4.109766 3.825194 0.000000 7.306402 5.459558 4.624621 5.249237 3.246878 2.180012 5.428898 5.452087 1.108554 2.829994 5.906708 6.467603 5.698401 4.804202 5.336651 3.448535 6.266520 4.613469 5.885989 5.700710 0.000000 7.158790 4.920089 4.144181 5.067323 2.631701 2.185625 5.705910 5.160316 1.103711 3.514294 5.910234 5.970998 4.837731 4.704600 4.621766 2.312864 6.489731 5.119673 6.328010 5.069789 1.790398 0.000000 8.549399 5.792278 4.623827 6.036252 3.245326 2.181696 6.326060 6.431674 1.108554 2.831985 7.188011 6.720437 5.947347 4.863045 4.993119 3.445133 6.974292 5.501627 7.006069 6.523017 1.777077 1.791289 0.000000 8.775629 5.331298 3.917356 5.628855 3.267771 2.172007 5.378465 6.511502 2.833411 1.108428 7.345917 5.954522 5.923821 3.537786 4.295056 4.158229 5.702003 4.392020 6.150322 6.921865 3.205228 3.840962 2.657968 0.000000 7.601796 4.033971 2.776946 4.258949 2.737471 2.202570 3.799515 5.343934 3.525921 1.102461 6.223170 4.504851 4.852266 2.049104 3.366333 3.828338 3.976643 2.861316 4.638155 5.905666 3.841072 4.370635 3.855775 1.783761 0.000000 7.598181 5.012513 3.960462 4.816908 3.292790 2.173611 4.333519 5.578788 2.805865 1.108433 6.124042 5.718103 5.712904 3.505611 4.730563 4.177645 4.862992 3.254779 4.876542 6.182995 2.625439 3.821398 3.160658 1.775199 1.789996 0.000000 2.139434 4.277117 5.198955 2.763683 5.272179 5.684020 2.745973 2.182848 6.294193 6.118829 1.108495 4.786283 4.668644 5.284950 6.213815 5.388123 3.628213 3.314477 2.034037 3.124017 6.006598 6.307390 7.374783 7.221637 6.000796 5.845021 0.000000 2.043352 4.569100 5.420833 3.294944 5.093007 5.514794 3.894279 2.166368 5.752297 6.317890 1.104345 5.341837 4.591548 5.805820 6.377673 4.871888 4.895691 4.257395 3.545948 2.568877 5.462697 5.494644 6.857371 7.358004 6.466828 6.095368 1.790267 0.000000 0.991398 4.609654 6.010312 3.505941 6.368581 7.193948 4.130946 2.578089 7.863333 7.882078 2.021863 4.829515 4.602590 6.355556 6.769257 6.208165 4.625606 5.062106 3.717289 2.865541 7.816744 7.616356 8.951967 8.964334 7.653773 7.865640 2.490020 2.864927 0.000000 C10H18O 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 0 136.1064 AuxInfo=1/0/N:9,10,7,3,5,2,8,11,6,4,1/E:(1,2)/CRV:5.3,7.3,9.3,10.3/rA:29OCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s6;s1s8;s2;s2;s3;s3;s5;s7;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5672955 0.4675325 0.4292147 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= 5253 NPrTT= 25936 LenC2= 4954 LenP2D= 16760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.83D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -466.107851029058 -466.197301616066 -0.089450587008 -466.390198086188 -0.192896470122 -466.395914873416 -0.005716787228 -466.400974477819 -0.005059604403 -466.401185983413 -0.000211505594 -466.401213584644 -0.000027601231 -466.401214610079 -0.000001025434 -466.401445572073 -0.000230961995 -466.401445691107 -0.000000119034 -466.401445773088 -0.000000081981 -466.401445884174 -0.000000111086 -466.401445886435 -0.000000002261 -466.401445886784 -0.000000000348 -466.401445886875 -0.000000000092 -466.401445886880 -0.000000000004 -466.401445887 16 4.638553974044e+02 -2.289222535107e+03 7.564675323313e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 2818572288 MDV= 2760904895 LenX= 2760904895 LenY= 2760883138 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179159. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 1.52D+02 6.11D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 3.94D+01 1.97D+00. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 5.53D-02 2.64D-02. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 7.34D-06 2.55D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 4.64D-10 3.18D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 1.53D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.285 2.277 113.433 -12.738 1.697 99.839 196.094 11.214 195.946 -35.968 3.591 171.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT801.800S 2017-04-14T20:15:55.000+02:00 -18.74781 -9.93652 -9.91296 -9.90456 -9.89851 -9.89742 -9.89162 -9.89060 -9.88819 -9.88736 -9.88434 -0.91082 -0.74694 -0.72598 -0.68151 -0.64371 -0.62069 -0.61492 -0.58107 -0.53687 -0.46758 -0.46114 -0.44216 -0.41815 -0.40227 -0.39779 -0.38152 -0.37742 -0.36942 -0.36599 -0.34446 -0.34174 -0.33580 -0.32500 -0.32067 -0.31185 -0.30684 -0.28983 -0.28016 -0.26678 -0.21892 -0.20078 -0.19746 -0.02292 -0.00417 0.06523 0.07589 0.09170 0.10229 0.10589 0.11533 0.12002 0.12374 0.12894 0.13278 0.13841 0.14960 0.15857 0.16184 0.17119 0.17668 0.18060 0.18606 0.18776 0.19116 0.20689 0.20889 0.21997 0.22698 0.23299 0.24355 0.25773 0.27101 0.28093 0.28572 0.30180 0.31217 0.32441 0.33295 0.33726 0.34223 0.34980 0.36860 0.37191 0.37779 0.38034 0.39283 0.41640 0.42177 0.43050 0.45573 0.47262 0.49226 0.49719 0.50834 0.51253 0.53082 0.55089 0.59555 0.60244 0.64568 0.65983 0.68137 0.71691 0.73372 0.76415 0.85067 0.86096 0.87171 0.90193 0.90819 0.93463 0.96331 0.97831 0.99925 1.02221 1.02871 1.05478 1.07263 1.07387 1.08778 1.09377 1.12153 1.13028 1.14445 1.16850 1.18918 1.22589 1.24779 1.32425 1.33515 1.34041 1.37724 1.39487 1.61712 22.37065 22.42159 22.57208 22.59865 22.61059 22.63891 22.65262 22.67698 22.73124 22.75763 41.48018 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 O 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 -0.445003 -0.556531 -0.456076 0.488274 -0.267995 0.375088 -0.835367 -0.394907 -0.782781 -0.795362 -0.369966 0.205580 0.214518 0.208998 0.208913 0.205650 0.221631 0.247202 0.222248 0.239904 0.215840 0.228423 0.214546 0.223347 0.222167 0.218174 0.188742 0.221694 0.333050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.111953 -0.136433 -0.038165 0.488274 -0.062345 0.375088 -0.144286 -0.155003 -0.123972 -0.131675 0.040471 0.00000 -8.57032695e-01 -7.35848035e-01 3.23716399e-01 1.30284619e+02 2.27678921e+00 1.13432686e+02 -1.27376947e+01 1.69675793e+00 9.98388673e+01 -4.9755 -0.0007 -0.0004 -0.0003 4.1735 10.7388 23.0922 38.3577 46.3299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0682 38.1870 46.1251 73.4289 114.7710 130.0348 145.4287 165.7443 183.6451 224.6258 274.7501 297.5614 341.2937 353.2007 359.0835 397.0672 447.5691 470.6726 490.9824 502.6886 556.0246 744.1206 780.9241 809.4979 850.6246 891.6274 925.5373 932.3478 947.1038 956.5135 993.2538 995.2107 1003.8468 1035.5129 1045.1713 1081.7707 1103.3120 1120.6830 1147.8156 1162.8173 1197.8286 1223.7987 1232.9897 1283.5397 1308.6027 1329.9434 1349.7953 1362.5670 1378.6914 1386.5273 1390.9579 1398.2482 1452.8120 1455.1635 1457.5799 1462.2692 1467.3679 1470.8456 1474.0933 1476.5732 1484.0277 1679.4436 1696.9142 2948.3703 2956.6926 2962.3034 2964.9654 2968.7634 2979.0632 3021.7851 3027.3233 3030.3867 3041.2339 3045.4295 3052.2797 3068.3055 3080.5103 3087.2602 3088.8309 3093.5605 3553.0697 3.7168 3.0095 2.9062 2.8627 2.5392 1.0896 2.0083 1.3270 1.3543 2.1760 2.0207 2.0616 2.1018 1.6438 1.9255 2.3950 2.4814 2.6363 2.5688 2.6595 2.5851 2.1960 2.1670 1.4676 1.5584 2.0155 2.4913 2.0876 1.3911 1.8978 1.2980 1.7797 2.1979 1.5426 1.7089 1.6655 1.9675 2.3173 1.2420 1.4562 1.2998 1.6956 1.9703 1.2622 1.3853 1.4963 1.2297 1.4830 1.3265 1.2877 1.2864 1.2307 1.0865 1.0538 1.0790 1.0763 1.0590 1.0490 1.0713 1.0768 1.0756 6.7601 6.5451 1.0629 1.0373 1.0408 1.0626 1.0405 1.0636 1.0962 1.0970 1.0963 1.0967 1.0925 1.0972 1.0910 1.0970 1.0957 1.0958 1.0908 1.0662 0.0012 0.0026 0.0036 0.0091 0.0197 0.0109 0.0250 0.0215 0.0269 0.0647 0.0899 0.1075 0.1442 0.1208 0.1463 0.2225 0.2929 0.3441 0.3648 0.3960 0.4709 0.7164 0.7786 0.5666 0.6644 0.9440 1.2574 1.0692 0.7352 1.0230 0.7545 1.0385 1.3049 0.9746 1.0999 1.1483 1.4111 1.7147 0.9641 1.1601 1.0988 1.4962 1.7648 1.2252 1.3976 1.5593 1.3200 1.6223 1.4856 1.4586 1.4664 1.4176 1.3512 1.3148 1.3506 1.3560 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