Gaussian 09 GINC-KIMIK2133 CBGUSER 000075481 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,3,4,1,2/CRV:3.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CC3C3CC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s1;s2s4s6;s2;s8;s10;s6;s5;s5;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18909.inp" -scrdir="/scratch/" chk=000075481.chk nprocshared=8 mem=31GB #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 000075481 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 7 8 9 10 7 9 6 7 14 15 9 13 11 16 17 12 18 19 20 21 22 23 24 25 26 27 1.3671 1.4313 1.3605 1.4315 1.2235 1.2229 1.5037 1.5159 1.0967 1.0959 1.4914 1.342 1.5139 1.0956 1.0958 1.5138 1.0957 1.0957 1.0935 1.095 1.095 1.0935 1.095 1.0951 1.0856 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 6 6 6 7 7 14 5 5 9 1 1 3 1 1 1 11 11 16 2 2 4 2 2 2 12 12 18 8 8 8 20 20 21 10 10 10 23 23 24 6 6 26 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 8 10 7 14 15 14 15 15 9 13 13 3 5 5 11 16 17 16 17 17 4 6 6 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 27 115.4829 115.7575 111.3334 108.6956 111.905 109.5346 107.5571 107.7325 121.1557 121.9686 116.8632 125.7398 108.6444 125.6099 109.0113 109.4757 109.4314 109.7593 109.732 109.4168 125.7589 109.7745 124.4663 109.0128 109.4302 109.4637 109.7402 109.7665 109.4128 110.9637 110.5909 110.6065 108.848 108.848 106.8697 110.9842 110.5849 110.5753 108.8645 108.887 106.8301 120.7931 122.7726 116.4342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 10 10 9 9 9 7 7 14 14 15 15 6 6 14 14 15 15 5 5 13 13 5 5 9 9 1 1 1 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 8 8 8 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 5 11 16 17 4 6 12 18 19 9 13 9 13 9 13 1 3 1 3 1 3 2 4 2 4 26 27 26 27 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 0.0027 179.1604 179.9943 -59.9315 59.9802 0.0036 179.8031 -179.9978 -59.9733 59.9255 -62.8858 118.442 57.8535 -120.8187 176.7106 -1.9616 152.7888 -28.0522 32.5433 -148.2977 -84.2788 94.8803 1.4544 -178.743 -179.8082 -0.0056 -0.6858 179.4198 -179.4121 0.6935 -179.9857 -59.0877 59.1059 60.1153 -178.9867 -60.7931 -60.1573 60.7407 178.9342 179.8704 -59.2012 58.92 60.0375 -179.0341 -60.9129 -60.2399 60.6885 178.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5293 LenP2D= 17701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.39D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00578 0.00582 0.00702 0.00892 0.01068 0.01266 0.01467 0.02053 0.02203 0.02893 0.03444 0.04145 0.04864 0.04989 0.05438 0.05490 0.05567 0.05673 0.05681 0.05804 0.05822 0.06053 0.06434 0.09998 0.10708 0.11343 0.13467 0.13532 0.13580 0.15395 0.15921 0.15965 0.16000 0.16000 0.16000 0.16065 0.16429 0.20634 0.21902 0.22085 0.22783 0.24273 0.24838 0.24937 0.25008 0.25135 0.25267 0.26202 0.30264 0.30644 0.30960 0.31988 0.32841 0.33878 0.34108 0.34150 0.34163 0.34166 0.34171 0.34230 0.34238 0.34241 0.34414 0.34740 0.35154 0.35389 0.36750 0.38064 0.40801 0.50881 0.52309 0.58279 0.85312 0.94025 RFO step: Lambda=-2.61788978D-08. 1 2 3 0.00132797 0.00000115 0.00000000 0.00000083 0.00000007 0.00000007 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 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 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 2.63979 2.82772 2.64288 2.82245 2.36131 2.37161 2.86356 2.88868 2.08643 2.09044 2.83504 2.56768 2.88193 2.08851 2.08832 2.88173 2.08775 2.08885 2.08878 2.08508 2.08518 2.08876 2.08540 2.08522 2.06990 2.06984 2.02384 2.02233 1.97336 1.94455 1.92133 1.87593 1.87759 1.86659 2.07265 2.15368 2.05680 2.15347 1.91181 2.21759 1.86356 1.89099 1.88835 1.96644 1.96610 1.88567 2.14498 1.93595 2.20216 1.86574 1.88719 1.88844 1.96649 1.96645 1.88659 1.91645 1.93590 1.93659 1.89148 1.89091 1.89129 1.91490 1.93840 1.93400 1.89066 1.89099 1.89368 2.12306 2.09933 2.06075 -0.00134 3.11464 -3.13785 -1.01546 1.02483 -0.04464 3.11100 -3.09188 -0.97031 1.06909 -1.16119 1.99078 0.95380 -2.17741 3.02159 -0.10962 2.91048 -0.25792 0.75711 -2.41128 -1.24754 1.86726 -0.08910 3.06710 3.04269 -0.08429 -0.01592 3.13584 3.13597 0.00454 -3.13900 -1.04885 1.05430 1.07027 -3.12277 -1.01961 -1.06853 1.02162 3.12478 -3.14154 -1.05183 1.05429 1.07097 -3.12251 -1.01639 -1.06935 1.02036 3.12648 0.00004 0.00000 0.00004 0.00001 -0.00002 -0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00004 -0.00006 -0.00002 0.00000 0.00004 -0.00009 -0.00003 -0.00002 -0.00008 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00006 -0.00008 0.00009 0.00001 0.00006 0.00005 -0.00004 0.00000 -0.00004 0.00009 -0.00005 0.00006 0.00002 0.00001 -0.00008 0.00003 -0.00003 -0.00004 0.00003 0.00001 0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00006 0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00008 0.00037 0.00041 -0.00012 -0.00017 -0.00020 -0.00010 -0.00014 -0.00042 -0.00045 -0.00046 0.00035 0.00044 0.00042 0.00051 0.00040 0.00049 -0.00134 -0.00129 -0.00132 -0.00127 -0.00144 -0.00139 0.00027 0.00024 0.00019 0.00015 0.00006 -0.00019 0.00015 -0.00010 -0.00003 0.00001 0.00000 -0.00005 -0.00001 -0.00002 0.00003 0.00007 0.00006 -0.00013 -0.00011 -0.00015 -0.00012 -0.00010 -0.00014 -0.00006 -0.00004 -0.00008 0.00007 0.00004 0.00007 0.00005 -0.00001 -0.00002 0.00008 -0.00006 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00007 0.00001 -0.00007 -0.00004 0.00006 0.00006 -0.00001 0.00005 -0.00009 0.00004 0.00000 -0.00002 0.00001 -0.00006 0.00003 -0.00002 -0.00003 0.00005 0.00003 -0.00006 0.00004 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00005 -0.00021 -0.00024 -0.00023 -0.00028 -0.00024 -0.00001 0.00002 -0.00084 -0.00089 -0.00086 0.00011 0.00027 0.00014 0.00031 0.00006 0.00022 0.00063 0.00060 0.00067 0.00064 0.00062 0.00059 -0.00098 -0.00095 -0.00114 -0.00110 -0.00026 -0.00004 -0.00010 0.00012 0.00004 0.00007 0.00007 0.00005 0.00008 0.00008 0.00001 0.00004 0.00003 -0.00036 -0.00033 -0.00034 -0.00031 -0.00028 -0.00029 -0.00033 -0.00030 -0.00031 0.00011 -0.00003 0.00011 0.00000 -0.00002 -0.00003 0.00012 -0.00015 -0.00001 -0.00003 -0.00008 0.00004 -0.00006 -0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00005 0.00001 -0.00013 -0.00013 0.00015 0.00007 0.00005 0.00009 -0.00014 0.00004 -0.00003 0.00007 -0.00004 0.00001 0.00005 -0.00001 -0.00012 0.00008 0.00000 -0.00010 0.00007 0.00003 0.00001 -0.00003 0.00007 -0.00006 0.00001 0.00000 0.00006 0.00011 -0.00005 -0.00003 -0.00005 -0.00004 0.00008 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00005 -0.00008 0.00013 0.00016 0.00017 -0.00035 -0.00046 -0.00044 -0.00011 -0.00012 -0.00126 -0.00134 -0.00132 0.00046 0.00071 0.00056 0.00082 0.00045 0.00071 -0.00071 -0.00069 -0.00065 -0.00063 -0.00082 -0.00080 -0.00071 -0.00071 -0.00095 -0.00095 -0.00021 -0.00023 0.00005 0.00003 0.00001 0.00008 0.00006 0.00000 0.00007 0.00006 0.00004 0.00011 0.00009 -0.00049 -0.00044 -0.00049 -0.00043 -0.00038 -0.00043 -0.00039 -0.00034 -0.00039 2.63990 2.82769 2.64299 2.82245 2.36129 2.37159 2.86368 2.88853 2.08642 2.09040 2.83495 2.56772 2.88186 2.08849 2.08830 2.88170 2.08775 2.08881 2.08876 2.08507 2.08518 2.08874 2.08539 2.08521 2.06986 2.06982 2.02379 2.02229 1.97336 1.94442 1.92120 1.87608 1.87766 1.86664 2.07275 2.15354 2.05685 2.15344 1.91188 2.21755 1.86357 1.89105 1.88833 1.96632 1.96618 1.88566 2.14488 1.93602 2.20219 1.86576 1.88716 1.88851 1.96643 1.96645 1.88659 1.91651 1.93601 1.93654 1.89145 1.89086 1.89125 1.91499 1.93840 1.93397 1.89065 1.89096 1.89366 2.12301 2.09925 2.06088 -0.00119 3.11481 -3.13820 -1.01592 1.02439 -0.04476 3.11088 -3.09314 -0.97165 1.06777 -1.16074 1.99149 0.95436 -2.17659 3.02205 -0.10891 2.90977 -0.25860 0.75646 -2.41192 -1.24835 1.86646 -0.08981 3.06639 3.04174 -0.08524 -0.01613 3.13562 3.13601 0.00457 -3.13900 -1.04878 1.05437 1.07027 -3.12269 -1.01955 -1.06849 1.02173 3.12487 3.14116 -1.05227 1.05381 1.07054 -3.12289 -1.01681 -1.06974 1.02002 3.12609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.006163 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.767224e-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 1 1 2 2 3 4 5 5 5 5 6 6 8 8 8 10 10 10 11 11 11 12 12 12 13 13 7 8 9 10 7 9 6 7 14 15 9 13 11 16 17 12 18 19 20 21 22 23 24 25 26 27 1.3969 1.4964 1.3986 1.4936 1.2496 1.255 1.5153 1.5286 1.1041 1.1062 1.5002 1.3588 1.5251 1.1052 1.1051 1.5249 1.1048 1.1054 1.1053 1.1034 1.1034 1.1053 1.1035 1.1034 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 6 6 6 7 7 14 5 5 9 1 1 3 1 1 1 11 11 16 2 2 4 2 2 2 12 12 18 8 8 8 20 20 21 10 10 10 23 23 24 6 6 26 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 8 10 7 14 15 14 15 15 9 13 13 3 5 5 11 16 17 16 17 17 4 6 6 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 27 115.9573 115.8711 113.065 111.4145 110.084 107.4828 107.5782 106.9476 118.7542 123.397 117.8462 123.3847 109.5384 127.0584 106.7744 108.346 108.1942 112.6686 112.6493 108.0407 122.8985 110.9217 126.1743 106.8993 108.1278 108.1996 112.6718 112.669 108.0935 109.8046 110.9188 110.9584 108.3737 108.341 108.3629 109.7159 111.062 110.8103 108.3269 108.3457 108.5 121.6423 120.2829 118.0723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 7 10 10 9 9 9 7 7 14 14 15 15 6 6 14 14 15 15 5 5 13 13 5 5 9 9 1 1 1 16 16 16 17 17 17 2 2 2 18 18 18 19 19 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 7 8 8 8 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 5 11 16 17 4 6 12 18 19 9 13 9 13 9 13 1 3 1 3 1 3 2 4 2 4 26 27 26 27 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -0.0769 178.4555 -179.7854 -58.1818 58.7184 -2.5578 178.2472 -177.1517 -55.5945 61.2541 -66.5314 114.0633 54.649 -124.7562 173.1245 -6.2807 166.7581 -14.7775 43.3792 -138.1564 -71.4785 106.9859 -5.1053 175.732 174.3331 -4.8296 -0.912 179.6706 179.6777 0.2603 -179.8516 -60.0948 60.4072 61.3217 -178.9214 -58.4195 -61.2221 58.5348 179.0367 180.0029 -60.2653 60.4064 61.3619 -178.9064 -58.2347 -61.2694 58.4623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,3,4,1,2/CRV:3.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CC3C3CC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s1;s2s4s6;s2;s8;s10;s6;s5;s5;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.536018 0.000000 2.306478 3.175666 0.000000 5.376146 2.300244 4.269309 0.000000 2.343469 2.729859 2.440190 3.746598 0.000000 3.621708 2.334141 2.862594 2.405042 1.503707 0.000000 1.367101 2.868891 1.223480 4.302619 1.515867 2.493485 0.000000 1.431295 4.406615 2.714064 6.320599 3.678617 4.812563 2.366707 0.000000 4.176047 1.360505 3.317376 1.222935 2.608823 1.491407 3.157629 5.186578 0.000000 4.632571 1.431517 4.255423 2.713534 4.155999 3.665628 4.127275 5.247274 2.364935 0.000000 2.398378 5.440760 4.203761 7.528814 4.724047 5.998153 3.663039 1.513902 6.360399 6.164917 0.000000 4.539628 2.398497 4.698435 4.202256 4.777136 4.716881 4.464962 4.880890 3.658828 1.513801 5.506255 0.000000 4.721529 3.561083 3.712489 2.796258 2.489729 1.341955 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-0.57043 0.53885 0.30487 -0.07111 -0.81459 -0.03050 -0.76676 0.02831 0.06926 0.95406 0.41332 0.17074 0.41901 -0.34643 0.48937 0.50558 -0.42236 -0.08922 0.46114 1.01181 0.89745 0.50880 -0.94857 -0.07150 -0.34154 -0.00698 0.83629 0.13792 0.97202 -0.14747 -0.72010 0.52014 -0.05973 0.23085 -0.91579 -0.43742 -0.40430 2.07894 1.50981 0.89333 0.21770 0.45094 0.37535 0.44180 -0.72802 0.25287 -0.52172 0.45233 -0.18335 -0.97840 0.32033 0.39148 0.45269 -0.24851 -0.76316 -0.58059 0.28576 -0.00653 0.10306 0.09191 -0.00079 -0.20666 0.07726 0.22363 0.09734 -0.36725 0.30830 -0.23420 -3.79497 -0.23164 0.34300 -1.06945 1.08834 0.38029 0.18787 0.06120 0.53612 -0.07011 0.09313 0.03563 0.01601 -0.07188 0.02849 -0.01741 0.10263 0.07128 0.04954 0.03941 0.02525 -0.01029 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13233 0.85930 0.95038 0.87632 1.04062 1.21622 1.19628 0.17647 0.40361 0.38003 1.13230 0.85933 0.94651 0.88180 1.20018 1.00723 1.25362 0.37745 0.13887 0.45362 1.13248 0.85918 0.97547 0.84087 1.25845 1.06307 1.07696 0.42610 0.37927 0.20033 1.13247 0.85920 0.97357 0.84228 1.06695 1.30591 1.02904 0.22784 0.43463 0.35631 1.17416 0.81408 0.72411 0.71625 0.86542 0.94869 0.91174 0.09569 0.21226 0.17820 1.17439 0.81397 0.76257 0.32916 0.89440 0.90833 0.79118 -0.16866 -0.06458 0.14464 1.17458 0.81397 0.80820 0.20757 0.82691 0.74703 0.88957 0.05379 0.14640 0.06245 1.17432 0.81426 0.74903 0.57304 0.80791 0.94673 0.86867 0.04225 0.16568 0.08932 1.17451 0.81386 0.80534 0.20925 0.84788 0.88386 0.76292 0.08352 0.11571 0.15489 1.17432 0.81423 0.74933 0.57524 0.93130 0.71592 0.97579 0.09831 0.00732 0.18718 1.17418 0.81434 0.72689 0.67178 0.89465 0.93109 0.91197 0.15678 0.21836 0.18327 1.17418 0.81433 0.72676 0.67447 0.89546 0.90665 0.93570 0.16221 0.17204 0.22334 1.17443 0.81410 0.75781 0.66003 0.94564 0.94339 0.73086 0.22215 0.18755 0.24495 0.50739 0.23682 0.51056 0.24260 0.51789 0.25800 0.51782 0.26114 0.51689 0.25158 0.51756 0.25660 0.51187 0.27280 0.51265 0.25893 0.51269 0.25869 0.51180 0.27081 0.51275 0.25976 0.51265 0.26030 0.51880 0.25294 0.51217 0.22496 2.8360 1.0848 1.9709 3.6199 -78.1063 -64.9801 -81.7491 0.9907 -3.1543 -3.4748 -3.1611 9.9651 -6.8039 0.9907 -3.1543 -3.4748 55.2742 -12.6482 2.6663 -22.1497 -6.8792 -4.0877 -8.6297 2.4117 2.4604 -2.3247 -2369.8743 -1162.6930 -252.3712 18.0274 -57.8111 -30.8010 -11.8968 2.0385 -0.3630 -568.7311 -441.5564 -259.7883 8.0845 0.9520 -9.1644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,3,4,1,2/CRV:3.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CC3C3CC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s1;s2s4s6;s2;s8;s10;s6;s5;s5;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.850982 0.000000 2.331036 3.262852 0.000000 5.576825 2.331877 4.237709 0.000000 2.390890 2.731216 2.490025 3.781004 0.000000 3.735712 2.388540 2.918389 2.459342 1.515332 0.000000 1.396917 3.005337 1.249553 4.353019 1.528622 2.539273 0.000000 1.496366 4.818828 2.756055 6.568396 3.785497 4.981150 2.453638 0.000000 4.370189 1.398551 3.314145 1.255004 2.595025 1.500236 3.205760 5.445468 0.000000 5.023994 1.493576 4.334551 2.747806 4.218221 3.771177 4.298379 5.746683 2.451456 0.000000 2.425303 5.898102 4.245360 7.837845 4.797605 6.155939 3.724169 1.525050 6.658390 6.770489 0.000000 4.954822 2.424954 4.785021 4.238629 4.805263 4.798134 4.631607 5.454467 3.723974 1.524948 6.227317 0.000000 4.781281 3.634998 3.795335 2.883332 2.531625 1.358760 3.571791 6.002779 2.449749 4.892477 7.190643 6.059324 0.000000 2.498812 2.594532 3.239975 4.085047 1.104092 2.176457 2.137701 3.954738 2.862232 3.996448 4.712817 4.363826 3.283643 0.000000 2.718746 3.818051 3.092387 4.607825 1.106213 2.161296 2.140507 4.100458 3.517200 5.309949 4.967995 5.885989 2.647510 1.776167 0.000000 2.121701 5.391554 2.695301 6.848168 4.099347 5.192084 2.705352 1.105190 5.793253 6.378820 2.201450 6.263114 6.031664 4.522147 4.250915 0.000000 2.119668 4.486803 2.699665 6.292330 4.115846 5.096819 2.706811 1.105093 5.257700 5.172810 2.201138 4.769976 6.216017 4.247293 4.670701 1.788617 0.000000 5.423843 2.116162 4.279104 2.661993 4.675716 4.062224 4.554915 5.980052 2.680189 1.104792 7.145107 2.201093 5.057095 4.686042 5.757019 6.473797 5.306810 0.000000 5.868246 2.117521 5.241062 2.708373 4.746959 4.106855 5.114036 6.722432 2.722708 1.105371 7.696706 2.201505 5.073035 4.440938 5.782589 7.365593 6.215525 1.789119 0.000000 3.398451 6.724891 4.889386 8.648153 5.789091 7.084795 4.586218 2.165598 7.514675 7.475144 1.105335 6.840138 8.111347 5.760773 5.978048 2.551773 2.550802 7.755273 8.454636 0.000000 2.677505 5.680037 4.668222 7.799564 4.889744 6.245745 4.002774 2.178262 6.607822 6.440980 1.103379 5.720014 7.385024 4.559725 5.176173 3.114932 2.549905 6.942360 7.309155 1.791112 0.000000 2.680729 6.420600 4.666866 8.256364 4.877807 6.325625 4.003359 2.178800 7.043304 7.446029 1.103431 7.015311 7.232374 4.818906 4.802677 2.550168 3.115097 7.872023 8.311072 1.790785 1.789445 0.000000 6.000116 3.396648 5.733646 4.877372 5.891405 5.783379 5.686450 6.376850 4.583532 2.164368 7.103565 1.105327 6.992528 5.457261 6.978331 7.178455 5.596915 2.550421 2.550104 7.622544 6.557797 7.951907 0.000000 4.885490 2.681842 5.180014 4.678811 4.736116 4.912012 4.757797 5.527776 4.020321 2.180102 6.094678 1.103548 6.194375 4.063905 5.747913 6.441428 4.994990 3.115963 2.552073 6.792277 5.444391 6.797555 1.790714 0.000000 4.343859 2.679210 4.203171 4.648466 4.664908 4.873261 4.151360 4.598792 3.989096 2.176859 5.385080 1.103449 6.179348 4.331683 5.722621 5.400607 3.807479 2.546535 3.114128 5.902734 4.945760 6.256766 1.790846 1.791142 0.000000 4.899357 4.531603 4.151316 3.978208 2.787456 2.146529 3.829582 6.125026 3.470149 5.876118 7.226755 6.943418 1.095345 3.599901 2.443659 6.042114 6.514390 6.074179 6.095769 8.156474 7.511745 7.107825 7.925011 7.005203 6.984919 0.000000 5.751489 4.002563 4.513075 2.558034 3.524826 2.132350 4.475338 6.915233 2.639453 5.026877 8.163278 6.360669 1.095313 4.195288 3.738601 6.930050 7.019533 5.060987 5.053414 9.054853 8.338966 8.265613 7.187107 6.587418 6.590481 1.878472 0.000000 0.9897448 0.4795367 0.3554736 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5252 LenP2D= 17395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.53D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.077518526514 -650.985565291907 0.091953234607 -651.281054792121 -0.295489500214 -651.323473850267 -0.042419058146 -651.419292637401 -0.095818787134 -651.424599281118 -0.005306643716 -651.424913099869 -0.000313818752 -651.425050415541 -0.000137315671 -651.425061479835 -0.000011064294 -651.425119750708 -0.000058270874 -651.425119674316 0.000000076392 -651.425120008350 -0.000000334034 -651.425120075701 -0.000000067351 -651.425120095046 -0.000000019345 -651.425120097183 -0.000000002137 -651.425120097224 -0.000000000041 -651.425120097244 -0.000000000020 -651.425120097252 -0.000000000008 -651.425120097 18 6.492659380907e+02 -3.182817559903e+03 1.052911112120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11576969e+00 4.26783944e-01 7.75396904e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000187695 -0.001421033 0.018888086 0.019775340 -0.000108065 0.008370989 0.000326342 0.000651518 -0.038661348 -0.042431237 0.013832359 -0.014253045 -0.005458760 0.008468204 0.000459022 -0.000151819 -0.004083299 0.001163863 -0.014834898 -0.005925330 0.033914302 0.025218759 0.011203086 -0.013728012 0.029418411 -0.032019820 0.010177118 -0.003926480 0.029587917 -0.005173804 -0.001544894 -0.001103620 0.008973227 0.007745728 -0.004285864 0.003274118 -0.006372054 -0.015120361 0.000061660 0.005758052 0.002144549 0.003626554 -0.001523424 -0.006294551 0.001478422 -0.000704471 -0.003620635 -0.007448968 -0.003684660 0.002361752 -0.006862021 -0.005931304 -0.001045415 -0.005171096 -0.008122453 -0.000187754 0.001112019 0.004429015 0.002094002 -0.004366290 -0.000964552 0.005824216 0.002973487 0.003704953 -0.004863942 0.002433160 -0.002591179 0.005743002 -0.001511491 0.001080737 0.001366007 0.006504257 0.004529021 0.000130327 -0.005040191 0.002687496 -0.006923315 0.000937736 -0.006243977 0.003596067 -0.002131757 0.042431237 0.011693606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.437224479909 -651.437606332150 -0.000381852241 -651.437607199781 -0.000000867631 -651.437605648578 0.000001551203 -651.437608946294 -0.000003297717 -651.437668186221 -0.000059239927 -651.437668331377 -0.000000145156 -651.437668291433 0.000000039945 -651.437668344364 -0.000000052931 -651.437668348262 -0.000000003898 -651.437668348621 -0.000000000359 -651.437668348646 -0.000000000025 -651.437668348651 -0.000000000005 -651.437668349 13 6.483843870886e+02 -3.143030300525e+03 1.033740647807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001109. IVT= 95708 IEndB= 95708 NGot= 4160749568 MDV= 4081758220 LenX= 4081758220 LenY= 4081732815 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804043 -18.803853 -18.759456 -18.755007 -10.029266 -10.025661 -9.957661 -9.955682 -9.936813 -9.924225 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0.856406 0.870898 0.879597 0.907882 0.925692 0.942077 0.970333 0.976354 0.989969 1.007770 1.056299 1.061070 1.066570 1.074276 1.076077 1.085951 1.092781 1.122062 1.133087 1.163667 1.221180 1.234475 1.258256 1.275385 1.445780 1.655596 1.681369 1.726313 1.766043 22.318532 22.437255 22.486176 22.493911 22.548350 22.612651 22.618595 22.643479 22.683252 41.502594 41.518017 41.547962 41.562651 29.115760 29.115567 29.116887 29.117121 15.957635 15.956387 15.959870 15.959681 15.955505 15.954638 15.955088 15.956602 15.956574 2.476167 2.493143 2.814080 2.810723 1.560538 1.552811 1.534473 1.565672 1.598757 1.592372 1.529696 1.706689 1.653610 1.417633 1.249166 1.242075 1.262141 1.478573 2.071820 1.862895 1.378252 1.384490 1.444190 1.335264 1.390318 1.336418 1.383787 1.407594 1.219382 1.423964 2.088616 2.111471 2.114795 2.196830 1.613717 2.396247 2.416508 1.769516 2.270353 2.064427 2.070157 2.206396 1.197978 1.136968 1.272381 1.159998 1.150417 1.235624 1.624479 1.423609 1.237940 1.184812 1.105106 1.048685 1.385675 1.471425 1.162847 1.242817 1.220568 1.229118 1.743998 1.977869 1.448557 1.413231 1.358570 1.565828 1.422930 1.425918 1.499741 1.556815 1.586291 1.709530 1.401531 1.884192 1.374578 1.866974 1.873238 1.793643 1.571901 2.336945 2.532596 1.796133 2.076020 2.230590 2.506944 1.856428 2.314438 2.640644 2.413752 1.920024 2.077784 2.331083 3.218265 1.827357 2.369955 2.661929 2.773009 2.465915 2.663815 2.563020 2.710605 2.683394 2.773743 2.998263 2.925129 2.908130 2.849957 2.961650 3.037163 2.899937 3.032960 2.844888 2.656621 2.677669 2.474914 2.504245 2.614522 2.587442 2.624681 2.749233 2.845621 2.727643 2.961409 2.727473 2.684158 2.680621 2.738574 3.196251 5.069163 5.086641 5.359532 5.408362 57.408759 57.399073 57.405121 57.404833 57.391319 57.382908 57.382012 57.397031 57.393083 105.849482 105.849884 105.840457 105.840852 6.483843870886D+02 PT1502S 2017-06-10T09:48:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80404 -18.80385 -18.75946 -18.75501 -10.02927 -10.02566 -9.95766 -9.95568 -9.93681 -9.92423 -9.91454 -9.89800 -9.89637 -1.00641 -1.00287 -0.92916 -0.92541 -0.75657 -0.70984 -0.70010 -0.66078 -0.60340 -0.57794 -0.54436 -0.51220 -0.49078 -0.45575 -0.44318 -0.43876 -0.43077 -0.41740 -0.39699 -0.38958 -0.38562 -0.37345 -0.36378 -0.35445 -0.35384 -0.34839 -0.33970 -0.33304 -0.32029 -0.31451 -0.30254 -0.29905 -0.25810 -0.25320 -0.24644 -0.22647 -0.22504 -0.08671 -0.04310 0.02017 0.05170 0.05772 0.08298 0.09082 0.09981 0.10471 0.11252 0.12542 0.13520 0.14701 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0.07502 0.18985 -0.22094 0.09725 2.53523 0.88947 0.25419 -0.26805 0.41924 -0.11372 0.33301 -0.94130 -0.34816 0.11774 0.05799 -0.97051 -0.08108 0.01895 -0.61589 -0.26336 -0.78101 0.32845 -0.26137 -0.01842 0.19738 -0.06813 -0.02974 -0.22229 0.01201 -0.08310 0.37289 -0.32189 0.49733 -0.34486 -3.74034 -0.10562 0.20117 -0.87933 0.99767 0.38851 -0.05377 -0.07802 0.41037 -0.05973 0.10143 0.01897 0.01590 -0.07948 0.02213 -0.01542 0.10373 0.08246 0.02801 0.04532 0.01364 -0.00846 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13242 0.85926 0.95270 0.89903 1.00181 1.23033 1.17854 0.17992 0.44163 0.39177 1.13241 0.85926 0.95015 0.90495 1.19765 0.97908 1.23685 0.40399 0.16415 0.45755 1.13254 0.85914 0.97702 0.85596 1.27877 1.04054 1.05710 0.43977 0.38075 0.21128 1.13253 0.85916 0.97585 0.85680 1.04436 1.30481 1.02629 0.24797 0.44839 0.35419 1.17419 0.81410 0.72224 0.73236 0.85661 0.94740 0.90373 0.09362 0.20938 0.17624 1.17443 0.81402 0.76214 0.34785 0.88061 0.90282 0.79104 -0.15806 -0.07536 0.13380 1.17468 0.81399 0.80918 0.23542 0.81869 0.72812 0.87544 0.04629 0.16647 0.05555 1.17444 0.81424 0.75071 0.59832 0.77177 0.95094 0.85124 0.03980 0.17995 0.09147 1.17462 0.81386 0.80504 0.26464 0.82983 0.86060 0.75535 0.08544 0.10278 0.15642 1.17444 0.81421 0.75099 0.60018 0.91626 0.69896 0.95964 0.10640 0.01906 0.17975 1.17422 0.81437 0.72621 0.68182 0.88263 0.93245 0.90543 0.14919 0.22666 0.17931 1.17422 0.81436 0.72609 0.68336 0.89567 0.89485 0.93005 0.16966 0.16590 0.22118 1.17446 0.81413 0.75814 0.66119 0.93520 0.93454 0.73046 0.22612 0.17694 0.24825 0.50275 0.23287 0.50602 0.24820 0.51296 0.25922 0.51308 0.25973 0.51211 0.25230 0.51280 0.25937 0.50719 0.28111 0.50873 0.26123 0.50877 0.26158 0.50725 0.28022 0.50892 0.26342 0.50859 0.26069 0.51309 0.25583 0.50686 0.23304 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.267421 -0.286050 -0.232878 -0.250362 -0.629863 0.426724 0.276162 -0.222875 0.151414 -0.219888 -0.672277 -0.675335 -0.659442 0.264388 0.245788 0.227826 0.227195 0.235589 0.227831 0.211698 0.230040 0.229651 0.212529 0.227656 0.230715 0.231076 0.260108 0.00000 1.13486156e+00 3.46611751e-01 8.15468496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8845 0.8810 2.0727 3.6596 -76.1874 -63.9346 -82.1141 -0.0411 -4.2698 -3.1089 -2.1087 10.1441 -8.0354 -0.0411 -4.2698 -3.1089 62.9985 -14.7207 3.4325 -25.9116 -4.8548 -2.4329 -6.4777 -0.1097 1.5624 -0.8861 -2555.0976 -1186.5219 -265.5643 77.7169 -80.4664 38.8893 -11.5365 -2.7258 3.0611 -604.8077 -487.0793 -264.7608 9.5070 1.0701 15.5485 0 -651.4376683 6.052E-9 1.872E-5 -1.567793,7.5418978,-5.9741048,-0.0305915,-3.1744595,-2.3114236 C01 [X(C9H14O4)] 1.1348616 0.3466118 0.8154685 @ 0.000034085 0.000008123 0.000017669 0.000031528 0.000028318 -0.000007388 0.000002873 -0.000000527 0.000022533 0.000035403 0.000006051 0.000009375 0.000073677 -0.000010086 -0.000011270 -0.000028617 0.000042095 -0.000030429 -0.000053734 -0.000012937 -0.000020639 0.000002165 0.000006480 -0.000005044 -0.000053977 -0.000051684 -0.000001606 -0.000015961 0.000004850 0.000016708 -0.000017919 0.000006322 -0.000021032 -0.000021514 0.000003651 0.000001616 -0.000008446 -0.000041133 0.000011523 -0.000012643 -0.000004512 0.000006918 -0.000009386 0.000004829 -0.000007713 0.000009149 0.000003683 0.000003401 -0.000002847 -0.000004056 0.000000283 0.000007086 0.000005706 0.000000556 0.000004095 -0.000003434 -0.000004395 -0.000000212 0.000001061 0.000004047 0.000007300 -0.000002310 0.000002773 0.000002159 -0.000000152 -0.000000085 0.000006345 -0.000004410 0.000002766 -0.000000454 0.000001694 0.000001961 0.000000040 -0.000002309 0.000003933 0.000006927 0.000007505 -0.000001619 0.000002880 0.000007183 0.000005156 172.09389999999996 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,3,4,1,2/CRV:3.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CC3C3CC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s1;s2s4s6;s2;s8;s10;s6;s5;s5;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000075481 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,3,4,1,2/CRV:3.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CC3C3CC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s1;s2s4s6;s2;s8;s10;s6;s5;s5;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26797.inp" -scrdir="/scratch/" chk=000075481-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 000075481 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000168 0.000043 0.093168 0.026530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.036613e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.4675963087 158 368 158 50 50 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 27 27 27 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 0 172.09389999999996 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,3,4,1,2/CRV:3.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CC3C3CC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s1;s2s4s6;s2;s8;s10;s6;s5;s5;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.850982 0.000000 2.331036 3.262852 0.000000 5.576825 2.331877 4.237709 0.000000 2.390890 2.731215 2.490024 3.781004 0.000000 3.735712 2.388540 2.918389 2.459343 1.515332 0.000000 1.396917 3.005337 1.249552 4.353019 1.528622 2.539273 0.000000 1.496366 4.818828 2.756054 6.568395 3.785497 4.981150 2.453638 0.000000 4.370188 1.398551 3.314144 1.255004 2.595024 1.500236 3.205759 5.445467 0.000000 5.023994 1.493576 4.334550 2.747805 4.218221 3.771177 4.298379 5.746683 2.451456 0.000000 2.425303 5.898101 4.245360 7.837845 4.797604 6.155939 3.724168 1.525051 6.658389 6.770489 0.000000 4.954821 2.424955 4.785021 4.238630 4.805263 4.798134 4.631607 5.454467 3.723975 1.524950 6.227317 0.000000 4.781281 3.634998 3.795335 2.883332 2.531626 1.358760 3.571791 6.002779 2.449748 4.892476 7.190643 6.059324 0.000000 2.498813 2.594531 3.239975 4.085047 1.104092 2.176457 2.137702 3.954738 2.862231 3.996447 4.712817 4.363825 3.283643 0.000000 2.718746 3.818050 3.092387 4.607825 1.106213 2.161296 2.140507 4.100458 3.517200 5.309948 4.967994 5.885988 2.647511 1.776167 0.000000 2.121701 5.391554 2.695301 6.848168 4.099346 5.192083 2.705352 1.105190 5.793253 6.378819 2.201450 6.263114 6.031663 4.522147 4.250915 0.000000 2.119668 4.486803 2.699665 6.292330 4.115846 5.096819 2.706810 1.105092 5.257699 5.172810 2.201138 4.769976 6.216017 4.247293 4.670700 1.788618 0.000000 5.423843 2.116162 4.279104 2.661993 4.675716 4.062224 4.554915 5.980052 2.680189 1.104791 7.145107 2.201094 5.057094 4.686042 5.757019 6.473797 5.306810 0.000000 5.868246 2.117521 5.241062 2.708374 4.746959 4.106855 5.114036 6.722432 2.722709 1.105371 7.696706 2.201506 5.073035 4.440938 5.782589 7.365593 6.215525 1.789119 0.000000 3.398451 6.724890 4.889385 8.648153 5.789090 7.084794 4.586217 2.165598 7.514674 7.475144 1.105336 6.840138 8.111347 5.760773 5.978048 2.551772 2.550802 7.755273 8.454636 0.000000 2.677505 5.680037 4.668222 7.799565 4.889743 6.245745 4.002774 2.178262 6.607822 6.440981 1.103379 5.720013 7.385024 4.559725 5.176172 3.114933 2.549906 6.942360 7.309155 1.791112 0.000000 2.680729 6.420600 4.666866 8.256364 4.877807 6.325625 4.003359 2.178801 7.043304 7.446029 1.103430 7.015311 7.232375 4.818907 4.802677 2.550168 3.115097 7.872023 8.311073 1.790785 1.789445 0.000000 6.000116 3.396648 5.733646 4.877372 5.891405 5.783379 5.686450 6.376850 4.583532 2.164369 7.103566 1.105327 6.992528 5.457261 6.978331 7.178455 5.596915 2.550421 2.550104 7.622544 6.557797 7.951907 0.000000 4.885489 2.681842 5.180014 4.678811 4.736115 4.912012 4.757797 5.527775 4.020320 2.180103 6.094678 1.103548 6.194375 4.063904 5.747912 6.441427 4.994990 3.115963 2.552073 6.792276 5.444391 6.797555 1.790715 0.000000 4.343859 2.679211 4.203171 4.648467 4.664908 4.873261 4.151360 4.598791 3.989096 2.176859 5.385080 1.103449 6.179348 4.331683 5.722621 5.400607 3.807480 2.546536 3.114127 5.902733 4.945760 6.256766 1.790846 1.791141 0.000000 4.899358 4.531603 4.151316 3.978208 2.787457 2.146530 3.829583 6.125026 3.470149 5.876118 7.226755 6.943418 1.095346 3.599901 2.443660 6.042114 6.514390 6.074179 6.095770 8.156475 7.511746 7.107826 7.925011 7.005203 6.984919 0.000000 5.751489 4.002563 4.513075 2.558033 3.524826 2.132350 4.475338 6.915233 2.639453 5.026876 8.163278 6.360669 1.095312 4.195287 3.738601 6.930050 7.019532 5.060986 5.053414 9.054852 8.338966 8.265613 7.187106 6.587418 6.590481 1.878472 0.000000 C9H14O4 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 0 172.09389999999996 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,3,4,1,2/CRV:3.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CC3C3CC3CCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s1;s2s4s6;s2;s8;s10;s6;s5;s5;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9897448 0.4795367 0.3554736 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= 5671 NPrTT= 28756 LenC2= 5252 LenP2D= 17395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.53D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.096946849717 -650.944219232181 0.152727617536 -651.276793832873 -0.332574600692 -651.331469354542 -0.054675521669 -651.428555151908 -0.097085797366 -651.436796352860 -0.008241200951 -651.437326814933 -0.000530462073 -651.437575160951 -0.000248346018 -651.437591759446 -0.000016598496 -651.437594762261 -0.000003002815 -651.437699894702 -0.000105132441 -651.437700044924 -0.000000150222 -651.437700001896 0.000000043028 -651.437700090087 -0.000000088191 -651.437700101031 -0.000000010944 -651.437700101358 -0.000000000327 -651.437700101393 -0.000000000035 -651.437700101384 0.000000000009 -651.437700101 18 6.483842173458e+02 -3.143030002698e+03 1.033740488942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.68D+02 7.21D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 9.13D+01 2.29D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 1.58D-01 4.18D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 8.90D-05 9.44D-04. 47 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 6.98D-09 9.34D-06. 3 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 6.24D-13 9.17D-08. 1 vectors produced by pass 6 Test12= 6.43D-15 1.19D-09 XBig12= 2.02D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.048 -14.085 127.763 7.523 1.842 82.886 189.071 -27.846 206.575 29.479 -0.945 155.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT993.400S 2017-06-10T09:53:52.000+02:00 -18.80404 -18.80386 -18.75946 -18.75501 -10.02927 -10.02567 -9.95766 -9.95568 -9.93682 -9.92423 -9.91455 -9.89799 -9.89637 -1.00642 -1.00287 -0.92916 -0.92541 -0.75657 -0.70984 -0.70010 -0.66078 -0.60340 -0.57794 -0.54436 -0.51220 -0.49079 -0.45575 -0.44318 -0.43876 -0.43077 -0.41740 -0.39699 -0.38959 -0.38562 -0.37345 -0.36378 -0.35446 -0.35384 -0.34839 -0.33970 -0.33304 -0.32029 -0.31451 -0.30255 -0.29905 -0.25811 -0.25320 -0.24644 -0.22647 -0.22504 -0.08672 -0.04312 0.02017 0.05171 0.05772 0.08301 0.09082 0.09981 0.10471 0.11252 0.12542 0.13520 0.14702 0.15008 0.15762 0.16209 0.16302 0.16822 0.17557 0.17725 0.18656 0.18924 0.19350 0.19833 0.21365 0.22144 0.23197 0.24796 0.24845 0.26688 0.26711 0.27376 0.28037 0.29021 0.29559 0.29984 0.30687 0.31305 0.31907 0.34118 0.35707 0.37857 0.38118 0.39097 0.41113 0.43227 0.44920 0.45786 0.46378 0.47054 0.48815 0.52248 0.52669 0.53833 0.55212 0.58148 0.59758 0.67457 0.71409 0.72261 0.77022 0.78838 0.79349 0.82354 0.82766 0.85024 0.85642 0.87090 0.87961 0.90788 0.92568 0.94207 0.97032 0.97634 0.98996 1.00777 1.05631 1.06107 1.06656 1.07428 1.07608 1.08595 1.09278 1.12204 1.13309 1.16368 1.22120 1.23446 1.25827 1.27538 1.44579 1.65559 1.68135 1.72632 1.76604 22.31853 22.43725 22.48618 22.49391 22.54834 22.61266 22.61860 22.64347 22.68325 41.50259 41.51801 41.54796 41.56265 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.267400 -0.286039 -0.232838 -0.250363 -0.629714 0.426579 0.276006 -0.222879 0.151397 -0.219929 -0.672321 -0.675272 -0.659293 0.264371 0.245785 0.227838 0.227189 0.235608 0.227842 0.211708 0.230054 0.229661 0.212508 0.227664 0.230708 0.231069 0.260061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.267400 -0.286039 -0.232838 -0.250363 -0.119559 0.426579 0.276006 0.232149 0.151397 0.243521 -0.000898 -0.004393 -0.168163 0.00000 -1.09912671e+00 4.66153891e-01 -8.04828430e-01 1.23048190e+02 -1.40854202e+01 1.27763035e+02 7.52310561e+00 1.84236057e+00 8.28857133e+01 -3.0560 -0.0003 0.0001 0.0004 5.9309 9.4878 13.9747 36.0517 48.5405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6953 35.9904 48.4947 58.9173 73.2861 99.4990 117.3999 140.3586 156.8820 179.0737 251.7168 252.8750 283.0118 303.7749 342.7381 361.8341 385.7597 422.2096 483.1482 547.4933 604.9500 616.1508 733.5004 783.1854 795.9518 799.4608 800.3796 827.3324 863.1072 905.5761 938.9553 971.3369 1001.5769 1026.5606 1029.1344 1109.3893 1112.5410 1115.6111 1131.4535 1136.5164 1136.9694 1181.5332 1248.7266 1250.2832 1293.8465 1315.7392 1357.3965 1360.2222 1399.4339 1401.4643 1412.7524 1437.7085 1463.7243 1463.9717 1473.4579 1475.4379 1486.1911 1487.7026 1617.0157 1648.9599 1660.2039 2994.8035 2995.5825 3008.8342 3010.2183 3011.2638 3067.2052 3068.7993 3071.5063 3091.6318 3092.2944 3104.8236 3106.6138 3107.1143 3216.7085 4.0830 2.9017 4.3526 2.9949 4.4887 3.2308 2.7514 2.7551 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