Gaussian 09 GINC-KIMIK2035 CBGUSER 000135842 EM64L-G09RevD.01 11-Jul-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 148.1171 0 1 AuxInfo=1/0/N:12,10,11,7,8,5,3,4,9,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2262.inp" -scrdir="/scratch/" chk=000135842.chk nprocshared=4 mem=7GB #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 000135842 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 2 4 3 4 13 5 14 15 16 17 6 18 19 7 8 10 20 11 21 10 11 12 22 23 24 25 26 1.4176 1.4335 1.5204 1.4815 1.0801 1.5352 1.0979 1.097 1.0821 1.0822 1.4913 1.098 1.0979 1.3949 1.3949 1.3948 1.0868 1.395 1.0868 1.3948 1.395 1.4913 1.0869 1.0867 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 2 2 2 5 5 14 1 1 2 2 16 3 3 3 6 6 18 5 5 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 9 24 24 25 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 3 13 4 13 13 5 14 15 14 15 15 16 17 16 17 17 6 18 19 18 19 19 7 8 8 10 20 20 11 21 21 11 12 12 9 22 22 9 23 23 24 25 26 25 26 26 113.2241 118.9239 119.9458 114.3936 119.6841 111.9619 110.1924 108.0906 109.7743 110.0918 106.5733 117.4197 117.541 118.284 119.1692 114.7189 112.2585 109.7087 109.8006 109.8741 109.8962 105.0545 120.026 119.9787 119.9953 120.0057 120.6945 119.2997 119.9983 120.699 119.3025 120.0014 119.9969 120.0017 120.0025 119.3167 120.6806 119.9968 119.3133 120.6897 111.1509 111.1488 110.0708 106.9876 108.6876 108.6935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1 1 1 4 4 4 13 13 13 3 3 13 13 2 2 2 14 14 14 15 15 15 3 3 18 18 19 19 5 5 8 8 5 5 7 7 6 6 20 20 6 6 21 21 11 11 12 12 10 10 12 12 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 5 14 15 5 14 15 5 14 15 16 17 16 17 6 18 19 6 18 19 6 18 19 7 8 7 8 7 8 10 20 10 20 11 21 11 21 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 24 25 26 24 25 26 149.9969 27.5183 -88.5771 83.2942 -39.1843 -155.2797 -69.4268 168.0946 51.9992 -152.9007 -5.3173 -1.6162 145.9672 178.5921 56.1261 -58.8481 -58.6916 178.8425 63.8683 58.3259 -64.14 -179.1142 -89.9871 90.0026 32.3851 -147.6252 147.5072 -32.5032 -179.993 0.135 0.0173 -179.8546 -179.9989 -0.1431 -0.0093 179.8465 -0.0171 -179.8625 179.8566 0.0112 0.0011 179.8475 -179.8568 -0.0104 0.0089 179.8521 -179.9507 -0.1074 -0.0009 -179.8451 179.9587 0.1144 -149.642 -30.5929 89.8856 30.3984 149.4475 -90.074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4658 LenP2D= 16026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.01D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00303 0.00872 0.00881 0.01599 0.01677 0.02153 0.02155 0.02155 0.02156 0.02157 0.02158 0.02164 0.02247 0.03191 0.03651 0.04185 0.04847 0.05018 0.05594 0.07210 0.07277 0.08140 0.09322 0.12058 0.12791 0.12862 0.14246 0.15950 0.15999 0.15999 0.16000 0.16000 0.16012 0.16022 0.16154 0.16177 0.19392 0.21942 0.22000 0.22210 0.22957 0.24570 0.24976 0.24996 0.26585 0.29387 0.30867 0.32467 0.33352 0.33901 0.33927 0.33966 0.34087 0.34201 0.34270 0.34343 0.34847 0.35181 0.35187 0.35196 0.35346 0.35703 0.35910 0.35916 0.37989 0.42092 0.42733 0.46474 0.46477 0.47313 0.51050 RFO step: Lambda=-9.76799800D-08. 1 2 0.00105272 0.00000076 0.00000088 0.00000057 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.86268 2.85397 2.86548 2.83318 2.07989 2.94391 2.09009 2.09170 2.07325 2.07529 2.87556 2.09378 2.09269 2.67924 2.67944 2.66881 2.07417 2.66874 2.07425 2.68070 2.68064 2.87146 2.07343 2.07340 2.08702 2.08704 2.09302 2.03523 1.96509 2.12663 2.02035 2.04816 1.94858 1.91054 1.91249 1.91759 1.91047 1.86215 2.00622 1.99919 2.09518 2.07460 2.02023 1.95846 1.89923 1.89619 1.92042 1.92292 1.86394 2.11348 2.11155 2.05767 2.11279 2.08377 2.08659 2.11280 2.08400 2.08634 2.05618 2.11327 2.11363 2.11346 2.08735 2.08237 2.11344 2.08740 2.08234 1.94683 1.94665 1.93865 1.88501 1.87164 1.87148 2.84674 0.71957 -1.31694 1.62755 -0.49962 -2.53613 -1.06358 3.09244 1.05592 -2.65318 0.01925 0.03118 2.70360 3.12128 0.99183 -1.03141 -1.03881 3.11492 1.09168 1.00060 -1.12885 3.13109 -1.56207 1.54545 0.55527 -2.62040 2.60592 -0.56975 3.10638 -0.04503 -0.00216 3.12962 -3.10627 0.04550 0.00231 -3.12910 -0.00306 3.13381 -3.13482 0.00204 0.00277 -3.13399 3.13417 -0.00259 0.00794 -3.12894 -3.11782 0.02848 -0.00780 3.12897 3.11796 -0.02845 -2.63917 -0.52967 1.55701 0.51877 2.62827 -1.56824 -0.00007 -0.00004 0.00004 -0.00001 0.00004 -0.00001 0.00002 0.00002 0.00005 0.00004 0.00005 0.00002 0.00001 0.00006 0.00005 0.00000 0.00002 0.00000 0.00002 0.00006 0.00005 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00025 -0.00046 0.00018 -0.00008 0.00014 -0.00011 0.00007 0.00009 0.00019 0.00009 0.00017 0.00006 0.00004 0.00006 0.00007 0.00001 0.00005 0.00002 0.00005 0.00006 0.00006 0.00013 0.00005 0.00005 0.00005 0.00005 0.00005 0.00007 0.00023 -0.00009 -0.00015 0.00016 0.00004 -0.00004 0.00000 0.00008 -0.00003 -0.00006 -0.00008 0.00045 0.00003 0.00008 -0.00025 0.00005 0.00000 -0.00001 -0.00015 -0.00005 0.00017 0.00005 0.00009 -0.00015 0.00009 -0.00009 0.00000 0.00007 -0.00008 0.00001 -0.00012 0.00006 0.00007 0.00005 0.00002 -0.00007 0.00006 0.00002 -0.00008 -0.00007 -0.00007 0.00007 0.00017 -0.00004 -0.00004 0.00163 0.00152 0.00162 0.00178 0.00166 0.00176 0.00192 0.00181 0.00190 -0.00005 -0.00046 -0.00026 -0.00067 -0.00063 -0.00048 -0.00067 -0.00059 -0.00044 -0.00063 -0.00064 -0.00048 -0.00068 0.00010 -0.00014 0.00003 -0.00021 0.00012 -0.00013 -0.00032 -0.00031 -0.00009 -0.00008 0.00032 0.00027 0.00009 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00004 0.00007 0.00007 0.00009 0.00000 0.00003 -0.00007 -0.00009 0.00000 -0.00003 -0.00034 -0.00022 -0.00028 -0.00040 -0.00029 -0.00035 -0.00010 0.00004 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00006 0.00005 -0.00003 0.00002 -0.00003 0.00002 0.00007 0.00006 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00012 0.00010 -0.00014 0.00000 -0.00017 -0.00002 0.00000 0.00010 0.00012 -0.00001 0.00030 0.00002 -0.00006 0.00016 -0.00020 -0.00007 -0.00001 0.00012 0.00001 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00049 0.00049 0.00052 0.00041 0.00042 0.00045 0.00052 0.00052 0.00055 0.00035 0.00006 0.00021 -0.00008 0.00005 0.00009 0.00002 -0.00002 0.00002 -0.00006 0.00009 0.00013 0.00006 0.00008 0.00013 0.00002 0.00007 0.00002 0.00007 0.00008 -0.00007 0.00004 -0.00011 -0.00009 0.00010 -0.00004 0.00015 -0.00003 -0.00005 0.00012 0.00010 0.00005 0.00007 -0.00014 -0.00012 0.00003 0.00005 0.00013 0.00015 -0.00004 -0.00006 -0.00014 -0.00016 -0.00060 -0.00051 -0.00056 -0.00050 -0.00041 -0.00046 -0.00035 -0.00042 0.00017 -0.00004 0.00013 -0.00011 0.00007 0.00007 0.00015 0.00012 0.00017 0.00005 0.00003 0.00013 0.00012 -0.00002 0.00007 -0.00001 0.00007 0.00013 0.00012 0.00010 0.00006 0.00006 0.00002 0.00003 0.00007 0.00008 0.00035 0.00001 -0.00029 0.00016 -0.00013 -0.00006 0.00000 0.00019 0.00008 -0.00007 0.00021 0.00046 -0.00004 0.00024 -0.00045 -0.00003 -0.00001 0.00011 -0.00014 -0.00011 0.00018 0.00003 0.00010 -0.00014 0.00007 -0.00008 0.00000 0.00007 -0.00007 0.00001 -0.00013 0.00005 0.00008 0.00006 0.00001 -0.00007 0.00007 0.00001 -0.00008 -0.00006 -0.00006 0.00001 0.00023 -0.00005 -0.00007 0.00212 0.00201 0.00214 0.00219 0.00208 0.00221 0.00244 0.00233 0.00245 0.00031 -0.00039 -0.00005 -0.00075 -0.00058 -0.00038 -0.00065 -0.00061 -0.00041 -0.00069 -0.00055 -0.00035 -0.00062 0.00018 -0.00001 0.00006 -0.00014 0.00013 -0.00006 -0.00024 -0.00037 -0.00006 -0.00019 0.00023 0.00037 0.00005 0.00018 -0.00002 -0.00006 0.00011 0.00007 0.00003 0.00008 -0.00010 -0.00005 0.00010 0.00014 0.00013 0.00017 -0.00011 -0.00015 -0.00014 -0.00019 -0.00094 -0.00073 -0.00085 -0.00090 -0.00069 -0.00081 2.86233 2.85355 2.86565 2.83314 2.08002 2.94379 2.09016 2.09176 2.07340 2.07541 2.87572 2.09383 2.09272 2.67936 2.67956 2.66878 2.07425 2.66873 2.07432 2.68083 2.68076 2.87155 2.07349 2.07346 2.08704 2.08707 2.09309 2.03531 1.96543 2.12664 2.02006 2.04833 1.94846 1.91048 1.91249 1.91778 1.91055 1.86208 2.00643 1.99966 2.09515 2.07484 2.01978 1.95844 1.89922 1.89630 1.92028 1.92281 1.86413 2.11351 2.11165 2.05754 2.11286 2.08369 2.08659 2.11286 2.08392 2.08635 2.05605 2.11332 2.11371 2.11352 2.08736 2.08230 2.11351 2.08741 2.08226 1.94678 1.94659 1.93866 1.88523 1.87159 1.87141 2.84886 0.72158 -1.31480 1.62974 -0.49754 -2.53392 -1.06115 3.09476 1.05838 -2.65287 0.01886 0.03112 2.70285 3.12070 0.99144 -1.03207 -1.03942 3.11451 1.09100 1.00005 -1.12920 3.13047 -1.56189 1.54544 0.55533 -2.62053 2.60605 -0.56981 3.10614 -0.04540 -0.00222 3.12943 -3.10604 0.04587 0.00236 -3.12893 -0.00307 3.13375 -3.13471 0.00212 0.00280 -3.13391 3.13407 -0.00264 0.00804 -3.12880 -3.11769 0.02866 -0.00791 3.12882 3.11782 -0.02864 -2.64011 -0.53041 1.55616 0.51787 2.62757 -1.56905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000019 0.004467 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.496200e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 2 4 3 4 13 5 14 15 16 17 6 18 19 7 8 10 20 11 21 10 11 12 22 23 24 25 26 1.5149 1.5103 1.5163 1.4993 1.1006 1.5578 1.106 1.1069 1.0971 1.0982 1.5217 1.108 1.1074 1.4178 1.4179 1.4123 1.0976 1.4122 1.0976 1.4186 1.4185 1.5195 1.0972 1.0972 1.1044 1.1044 1.1076 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 3 4 2 2 2 5 5 14 1 1 2 2 16 3 3 3 6 6 18 5 5 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 9 24 24 25 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 3 13 4 13 13 5 14 15 14 15 15 16 17 16 17 17 6 18 19 18 19 19 7 8 8 10 20 20 11 21 21 11 12 12 9 22 22 9 23 23 24 25 26 25 26 26 116.6102 112.5911 121.847 115.7576 117.3511 111.6456 109.466 109.5779 109.87 109.4616 106.6933 114.9478 114.5453 120.0451 118.8659 115.7507 112.2118 108.818 108.6435 110.0321 110.175 106.7961 121.0933 120.9831 117.896 121.0538 119.391 119.5528 121.0545 119.4044 119.5386 117.8104 121.0813 121.1019 121.0923 119.5963 119.3109 121.0913 119.5991 119.309 111.5454 111.5347 111.0763 108.0031 107.2369 107.2278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 1 1 1 4 4 4 13 13 13 3 3 13 13 2 2 2 14 14 14 15 15 15 3 3 18 18 19 19 5 5 8 8 5 5 7 7 6 6 20 20 6 6 21 21 11 11 12 12 10 10 12 12 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 5 14 15 5 14 15 5 14 15 16 17 16 17 6 18 19 6 18 19 6 18 19 7 8 7 8 7 8 10 20 10 20 11 21 11 21 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 24 25 26 24 25 163.1063 41.2285 -75.455 93.2518 -28.6259 -145.3094 -60.9388 177.1835 60.5 -152.0158 1.103 1.7863 154.9051 178.8361 56.8274 -59.0957 -59.5194 178.4719 62.5488 57.3301 -64.6786 179.3983 -89.4999 88.5479 31.8145 -150.1376 149.308 -32.6441 177.9823 -2.5799 -0.124 179.3138 -177.9763 2.607 0.1322 -179.2845 -0.1751 179.5541 -179.612 0.1171 0.1585 -179.5643 179.5744 -0.1483 0.455 -179.2749 -178.6381 1.632 -0.4468 179.2768 178.6461 -1.6303 -151.2136 -30.3481 89.2098 29.7232 150.5886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,10,11,7,8,5,3,4,9,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417628 0.000000 2.453804 1.520407 0.000000 1.433484 1.481526 2.599113 0.000000 3.738785 2.532672 1.535216 3.358653 0.000000 4.919287 3.860891 2.513039 4.697012 1.491316 0.000000 5.783806 4.667291 3.339791 5.748506 2.500363 1.394941 0.000000 5.520662 4.684521 3.339306 5.209036 2.499762 1.394933 2.416045 0.000000 7.433863 6.537319 5.065989 7.360198 4.281168 2.789852 2.415882 2.416169 0.000000 6.998851 5.974818 4.563852 7.007145 3.782023 2.416085 1.394834 2.789845 1.394752 0.000000 6.783049 5.988348 4.563528 6.571900 3.781705 2.416115 2.789759 1.394979 1.395017 2.416028 0.000000 8.845702 7.999657 6.510661 8.815844 5.772449 4.281133 3.781582 3.781913 1.491281 2.499805 2.500092 0.000000 2.158138 1.080148 2.198836 2.224096 2.909564 4.268479 4.840647 5.301447 6.957947 6.207106 6.572866 8.422271 0.000000 2.534076 2.160860 1.097878 2.760976 2.168565 2.756597 3.751303 3.131268 4.995878 4.769959 4.299431 6.373323 3.084529 0.000000 2.928115 2.133296 1.097027 3.454065 2.171974 2.758333 3.135182 3.750201 4.996162 4.301913 4.768760 6.373241 2.472849 1.759515 0.000000 2.157455 2.210274 3.529780 1.082144 4.109490 5.533130 6.545347 6.099287 8.260624 7.851872 7.484190 9.733013 2.529384 3.822304 4.327563 0.000000 2.158846 2.220119 2.794802 1.082194 3.338625 4.510048 5.727559 4.737712 7.034218 6.882888 6.084089 8.452176 3.116827 2.625622 3.800267 1.822526 0.000000 4.129665 2.748335 2.167839 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5.649202 8.073693 6.535888 5.442962 4.702331 4.963125 2.458892 4.311210 0.000000 9.362940 8.540622 7.076824 9.213471 6.251924 4.786887 4.523709 4.025893 2.145388 3.362838 2.655478 1.095405 9.028458 6.858527 7.081347 10.115757 8.738250 6.772484 6.541574 5.462589 4.716380 3.701509 2.470786 0.000000 9.478609 8.534029 7.077412 9.444557 6.251909 4.786749 4.026006 4.523418 2.145290 2.655961 3.362391 1.095311 8.837952 7.082315 6.860668 10.316941 9.160207 6.541561 6.771660 4.716638 5.462158 2.471736 3.700827 1.760881 0.000000 8.976633 8.257911 6.740303 9.101511 6.232981 4.768503 4.264174 4.265500 2.131234 3.014323 3.015944 1.094508 8.726147 6.501743 6.500108 10.074318 8.750683 6.766299 6.766972 5.084881 5.086785 3.133616 3.136357 1.779369 1.779358 0.000000 3.2088632 0.3509077 0.3359661 -9.89447 -9.89436 -9.89428 -9.89404 -9.89357 -9.89353 -9.88268 -1.01183 -0.78745 -0.73225 -0.68914 -0.67570 -0.63194 -0.59846 -0.57795 -0.54984 -0.53184 -0.51454 -0.45891 -0.44468 -0.42687 -0.42092 -0.40137 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13258 0.85905 0.97119 0.93592 1.22473 1.13166 1.01928 0.38153 0.31607 0.27972 1.17431 0.81407 0.76673 0.48402 0.86023 0.92500 0.82063 0.02500 0.09904 0.06485 1.17428 0.81415 0.73131 0.61641 0.85700 0.93800 0.88405 0.06056 0.23613 0.13434 1.17426 0.81428 0.76403 0.57889 0.94971 0.93067 0.77016 0.17002 0.13647 0.09005 1.17421 0.81414 0.72241 0.68081 0.87863 0.93656 0.88688 0.08993 0.27133 0.14391 1.17435 0.81394 0.75784 0.35588 0.90629 0.92651 0.77857 -0.15092 -0.26683 0.16955 1.17435 0.81399 0.75205 0.52991 0.92141 0.93584 0.77885 0.09456 0.17663 0.24166 1.17435 0.81399 0.75211 0.52954 0.92341 0.93315 0.77928 0.12697 0.14070 0.24658 1.17436 0.81402 0.75940 0.35125 0.90430 0.92741 0.77275 -0.12043 -0.23136 0.19072 1.17435 0.81401 0.75169 0.53195 0.92355 0.93314 0.77837 0.13560 0.12731 0.23787 1.17435 0.81401 0.75181 0.53072 0.92057 0.93604 0.77816 0.10653 0.16134 0.23434 1.17415 0.81429 0.72577 0.71447 0.88728 0.93780 0.92961 0.15238 0.24724 0.22974 0.52606 0.23463 0.51400 0.25687 0.51708 0.25252 0.52078 0.26461 0.52042 0.26793 0.51821 0.27175 0.51786 0.26187 0.52146 0.24061 0.52143 0.24093 0.52119 0.24359 0.52124 0.24331 0.51421 0.26247 0.51424 0.26239 0.51227 0.25147 1.2990 -0.1448 1.7656 2.1967 -74.6582 -65.0851 -76.8394 0.5141 -11.8515 0.7775 -2.4640 7.1091 -4.6451 0.5141 -11.8515 0.7775 60.8296 -1.3937 -1.9031 -1.2837 -0.6762 39.3335 2.0199 -0.8935 1.2008 -2.0879 -3853.3912 -363.7379 -212.0262 -6.0663 -203.0441 0.4049 0.4442 14.7021 -0.7054 -638.3615 -706.8846 -106.0034 10.1645 7.5933 2.4266 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 0 148.1171 AuxInfo=1/0/N:12,10,11,7,8,5,3,4,9,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.514863 0.000000 2.579130 1.516348 0.000000 1.510256 1.499252 2.635563 0.000000 3.918466 2.543403 1.557848 3.497737 0.000000 5.118811 3.897490 2.556301 4.841245 1.521678 0.000000 5.947030 4.734083 3.406606 5.907929 2.560072 1.417792 0.000000 5.786225 4.740961 3.396669 5.371821 2.558776 1.417900 2.429336 0.000000 7.671430 6.637487 5.165395 7.548332 4.397390 2.876204 2.464958 2.464891 0.000000 7.169865 6.048893 4.636931 7.167746 3.861389 2.463818 1.412272 2.810028 1.418563 0.000000 7.036967 6.054218 4.629570 6.732634 3.860522 2.463891 2.810082 1.412239 1.418534 2.429446 0.000000 9.089006 8.117427 6.626771 9.015499 5.916394 4.395533 3.860253 3.860364 1.519510 2.558676 2.558910 0.000000 2.187964 1.100628 2.227379 2.230562 2.878552 4.289372 4.915815 5.340223 7.069868 6.298876 6.635374 8.560452 0.000000 2.714540 2.154160 1.106028 2.745718 2.195781 2.806266 3.821417 3.187439 5.091910 4.844911 4.362194 6.482599 3.117659 0.000000 2.965771 2.156230 1.106879 3.473785 2.191140 2.783145 3.179889 3.780444 5.059522 4.345509 4.802388 6.448845 2.578354 1.775332 0.000000 2.209591 2.257989 3.582801 1.097116 4.241674 5.677516 6.725902 6.250826 8.461498 8.035449 7.642154 9.949831 2.554561 3.816964 4.389903 0.000000 2.205648 2.245773 2.848361 1.098196 3.604823 4.756152 5.972533 4.993195 7.291368 7.118501 6.319228 8.710973 3.163893 2.556996 3.802142 1.859195 0.000000 4.246584 2.755410 2.183583 3.877261 1.107978 2.167528 2.710085 3.417422 4.899329 4.101247 4.599427 6.395782 2.642036 3.100375 2.543541 4.426066 4.240420 0.000000 4.088695 2.770401 2.180881 3.262083 1.107406 2.168919 3.416492 2.713975 4.900549 4.599046 4.104189 6.397102 3.192166 2.531928 3.095416 3.885796 3.186937 1.778505 0.000000 5.857313 4.612158 3.486857 5.940353 2.764594 2.177685 1.097605 3.427128 3.452932 2.174481 3.907606 4.732163 4.562900 4.156998 3.072141 6.675619 6.201953 2.507508 3.742991 0.000000 5.562646 4.625118 3.469902 4.948820 2.762666 2.177960 3.427235 1.097645 3.452805 3.907587 2.174330 4.732246 5.347652 3.057369 4.111828 5.792796 4.391685 3.745612 2.513687 4.338961 0.000000 7.914382 6.805613 5.444009 8.024096 4.733591 3.451818 2.174627 3.907177 2.177184 1.097213 3.426605 2.761924 6.944281 5.739593 4.992931 8.872064 8.059870 4.799241 5.545998 2.495537 5.004731 0.000000 7.698467 6.814057 5.432803 7.320361 4.732326 3.451904 3.907215 2.174613 2.177123 3.426582 1.097196 2.762284 7.482888 5.000780 5.691325 8.228305 6.766515 5.547204 4.802993 5.004735 2.495326 4.337485 0.000000 9.648083 8.674861 7.206547 9.440802 6.415019 4.915457 4.616273 4.117834 2.182012 3.432298 2.725361 1.104402 9.174087 6.974981 7.168442 10.355121 9.033988 6.962079 6.729690 5.563542 4.814160 3.756722 2.518121 0.000000 9.722396 8.673602 7.211821 9.674914 6.415216 4.915186 4.119071 4.614723 2.181887 2.727300 3.430425 1.104414 8.998823 7.208045 6.953361 10.572673 9.462595 6.728257 6.960139 4.816332 5.561243 2.522092 3.753784 1.787004 0.000000 9.193176 8.367167 6.852194 9.267188 6.377311 4.892369 4.353483 4.356897 2.178547 3.087512 3.092324 1.107578 8.871185 6.610356 6.570393 10.258970 8.944455 6.924427 6.929050 5.182994 5.188129 3.195575 3.203837 1.780832 1.780737 0.000000 3.0558958 0.3337457 0.3213191 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4630 LenP2D= 15858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.95D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.831266874245 -501.914717012605 -0.083450138361 -502.046928237707 -0.132211225101 -502.048795740204 -0.001867502497 -502.053437174185 -0.004641433981 -502.053509384021 -0.000072209836 -502.053514224337 -0.000004840316 -502.053476677010 0.000037547328 -502.053476413431 0.000000263578 -502.053476883363 -0.000000469931 -502.053476914916 -0.000000031553 -502.053476917122 -0.000000002206 -502.053476917263 -0.000000000141 -502.053476917269 -0.000000000006 -502.053476917275 -0.000000000006 -502.053476917 15 5.003665953494e+02 -2.458058399191e+03 8.106687440417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.11049353e-01 -5.69803086e-02 6.94627483e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042302056 0.001848324 -0.059598655 0.047455544 -0.006004549 0.014589308 -0.004274114 -0.004173417 0.005901753 0.002042493 0.012198173 0.034189936 -0.007628261 -0.002366057 0.006215991 -0.011623658 -0.001761830 0.007001851 0.003327016 -0.008109859 -0.002683991 0.001782725 0.008740929 -0.001870627 0.014497633 0.001527425 -0.001120882 -0.002739245 -0.009590565 -0.000581645 -0.004276207 0.008673099 0.000278286 0.009116471 0.000786567 0.001411177 -0.007965288 -0.012517818 0.002622922 -0.001831197 0.004722971 -0.002082476 0.003834925 -0.004521088 -0.004362620 -0.011016289 -0.000360603 0.004122564 0.004504728 0.010300100 -0.001796929 -0.001852832 -0.006718593 0.001924000 -0.003571028 0.005943988 0.001627786 -0.004539589 -0.005438305 0.001767751 -0.005353822 0.004463567 0.002212944 0.005574059 -0.004164810 -0.000894934 0.004829242 0.005205467 -0.000492977 0.003182875 0.005653402 -0.000243761 0.004116589 -0.005054250 -0.000674552 0.004709286 0.000717733 -0.007462223 0.059598655 0.012004476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.068598799811 -502.068613308913 -0.000014509102 -502.068612203552 0.000001105361 -502.068613587712 -0.000001384159 -502.068613601259 -0.000000013547 -502.068613605231 -0.000000003972 -502.068613605285 -0.000000000055 -502.068613605302 -0.000000000017 -502.068613605 8 4.994487420785e+02 -2.431088488366e+03 7.977708312690e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.767336 -9.953889 -9.946205 -9.912996 -9.911555 -9.905744 -9.903014 -9.901987 -9.901874 -9.901022 -9.900954 -9.891433 -0.954793 -0.778479 -0.727700 -0.687503 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13276 0.85892 0.97968 0.96180 1.16400 1.13252 1.00404 0.39324 0.34780 0.32485 1.17445 0.81406 0.76446 0.51637 0.84869 0.92040 0.78367 0.00872 0.08950 0.08272 1.17430 0.81418 0.72983 0.62682 0.84927 0.93646 0.87991 0.05223 0.23175 0.13392 1.17440 0.81426 0.76381 0.60819 0.92668 0.90523 0.76372 0.16729 0.12585 0.12054 1.17426 0.81418 0.72051 0.69900 0.86242 0.93261 0.87773 0.09189 0.26480 0.14308 1.17441 0.81400 0.75578 0.39720 0.88970 0.91444 0.77258 -0.13816 -0.26257 0.17126 1.17439 0.81403 0.75138 0.55007 0.90903 0.92714 0.77520 0.09159 0.16853 0.24341 1.17439 0.81404 0.75155 0.54754 0.91141 0.92295 0.77678 0.12118 0.13253 0.25108 1.17443 0.81407 0.75776 0.39325 0.88769 0.91460 0.76678 -0.10830 -0.21950 0.18620 1.17440 0.81405 0.75144 0.54839 0.91071 0.92356 0.77549 0.12678 0.11929 0.24226 1.17440 0.81405 0.75151 0.54786 0.90727 0.92688 0.77552 0.10049 0.15401 0.23564 1.17420 0.81433 0.72368 0.72879 0.87537 0.93274 0.92154 0.15561 0.25160 0.22871 0.51703 0.25548 0.51097 0.26938 0.51136 0.25639 0.51413 0.26851 0.51349 0.27315 0.51329 0.28008 0.51313 0.27164 0.51649 0.25441 0.51656 0.25515 0.51645 0.25670 0.51648 0.25674 0.51018 0.26599 0.51014 0.26585 0.50702 0.25758 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 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.299637 -0.003043 -0.428670 -0.369972 -0.580487 0.511357 -0.404775 -0.403445 0.433004 -0.386373 -0.387619 -0.806570 0.227487 0.219640 0.232249 0.217356 0.213360 0.206636 0.215228 0.229100 0.228295 0.226847 0.226787 0.223838 0.224009 0.235397 0.00000 6.50000054e-01 1.09757326e-01 7.51605183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6521 0.2790 1.9104 2.5411 -75.5974 -65.1969 -77.6069 -1.4873 -13.5635 0.2599 -2.7970 7.6035 -4.8065 -1.4873 -13.5635 0.2599 77.8738 1.8674 -3.5084 -1.3447 11.6534 41.9451 3.5588 0.5004 0.7813 1.3901 -4053.0977 -368.7644 -232.3187 -61.7564 -255.8938 -9.0712 -0.8981 5.3283 -2.9013 -665.2675 -751.2961 -109.7552 -1.3475 5.8343 -0.6294 0 -502.0686136 7.718E-9 4.004E-5 -2.0795276,5.6530293,-3.5735018,-1.1057669,-10.0841184,0.193221 C01 [X(C11H14O1)] 0.6500001 0.1097573 0.7516052 @ 0.000044900 -0.000003702 0.000084220 -0.000119519 0.000066540 -0.000075312 0.000072263 -0.000012841 0.000035627 0.000050550 -0.000083559 -0.000130995 -0.000094629 -0.000012315 0.000000700 -0.000044385 -0.000003600 0.000035415 0.000065902 -0.000007928 -0.000034675 0.000063264 0.000018709 -0.000023145 0.000074486 0.000011068 -0.000009142 -0.000070893 -0.000029005 0.000006218 -0.000066532 0.000007046 0.000024842 0.000031392 0.000000817 0.000023707 0.000016803 -0.000036523 0.000026744 -0.000012684 0.000023654 -0.000013094 0.000006682 0.000000020 -0.000025444 -0.000026358 0.000027705 0.000044233 -0.000008662 0.000054580 0.000039825 0.000005597 -0.000024222 -0.000006751 0.000008822 0.000017127 -0.000001565 -0.000015238 -0.000021045 0.000005857 -0.000014623 0.000012415 0.000018093 0.000016976 -0.000014942 -0.000005176 0.000017723 0.000014544 0.000008129 -0.000008410 0.000019414 -0.000003448 -0.000002882 -0.000022501 -0.000003797 0.000009459 -0.000001455 -0.000021067 148.1171 AuxInfo=1/0/N:12,10,11,7,8,5,3,4,9,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000135842 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,10,11,7,8,5,3,4,9,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2797.inp" -scrdir="/scratch/" chk=000135842-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135842 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000134 0.000041 0.153170 0.033924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.251752e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.8003049336 148 344 148 44 44 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 26 26 26 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 0 148.1171 AuxInfo=1/0/N:12,10,11,7,8,5,3,4,9,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.514862 0.000000 2.579130 1.516349 0.000000 1.510256 1.499252 2.635564 0.000000 3.918466 2.543403 1.557848 3.497737 0.000000 5.118812 3.897490 2.556301 4.841246 1.521679 0.000000 5.947030 4.734083 3.406606 5.907929 2.560072 1.417792 0.000000 5.786225 4.740962 3.396670 5.371822 2.558776 1.417900 2.429337 0.000000 7.671430 6.637487 5.165394 7.548332 4.397390 2.876204 2.464958 2.464891 0.000000 7.169865 6.048893 4.636931 7.167746 3.861389 2.463818 1.412272 2.810028 1.418564 0.000000 7.036967 6.054218 4.629570 6.732634 3.860522 2.463891 2.810082 1.412239 1.418534 2.429446 0.000000 9.089006 8.117427 6.626771 9.015499 5.916393 4.395533 3.860253 3.860364 1.519510 2.558676 2.558911 0.000000 2.187963 1.100628 2.227379 2.230562 2.878552 4.289372 4.915814 5.340223 7.069868 6.298875 6.635374 8.560451 0.000000 2.714541 2.154160 1.106029 2.745718 2.195781 2.806265 3.821416 3.187439 5.091909 4.844910 4.362194 6.482599 3.117659 0.000000 2.965771 2.156230 1.106878 3.473785 2.191140 2.783146 3.179889 3.780444 5.059522 4.345509 4.802388 6.448845 2.578354 1.775331 0.000000 2.209591 2.257989 3.582801 1.097115 4.241674 5.677516 6.725902 6.250827 8.461498 8.035449 7.642154 9.949832 2.554561 3.816964 4.389903 0.000000 2.205647 2.245773 2.848362 1.098196 3.604823 4.756152 5.972533 4.993196 7.291368 7.118500 6.319227 8.710973 3.163893 2.556996 3.802142 1.859195 0.000000 4.246583 2.755409 2.183583 3.877261 1.107979 2.167529 2.710085 3.417423 4.899330 4.101247 4.599427 6.395782 2.642036 3.100374 2.543541 4.426065 4.240420 0.000000 4.088695 2.770402 2.180881 3.262084 1.107406 2.168919 3.416492 2.713976 4.900548 4.599046 4.104189 6.397102 3.192166 2.531928 3.095416 3.885796 3.186937 1.778504 0.000000 5.857313 4.612157 3.486857 5.940354 2.764594 2.177685 1.097605 3.427129 3.452932 2.174480 3.907607 4.732163 4.562899 4.156998 3.072141 6.675619 6.201953 2.507509 3.742991 0.000000 5.562645 4.625118 3.469902 4.948820 2.762665 2.177959 3.427236 1.097645 3.452805 3.907587 2.174330 4.732246 5.347652 3.057369 4.111828 5.792796 4.391684 3.745613 2.513686 4.338961 0.000000 7.914382 6.805612 5.444009 8.024096 4.733591 3.451818 2.174626 3.907177 2.177183 1.097212 3.426605 2.761923 6.944281 5.739592 4.992931 8.872064 8.059870 4.799242 5.545997 2.495537 5.004731 0.000000 7.698467 6.814057 5.432803 7.320361 4.732326 3.451904 3.907216 2.174613 2.177123 3.426582 1.097196 2.762285 7.482888 5.000779 5.691326 8.228306 6.766515 5.547204 4.802993 5.004736 2.495326 4.337485 0.000000 9.648082 8.674860 7.206546 9.440802 6.415018 4.915456 4.616273 4.117833 2.182011 3.432298 2.725361 1.104402 9.174086 6.974980 7.168442 10.355121 9.033988 6.962079 6.729690 5.563542 4.814160 3.756722 2.518121 0.000000 9.722396 8.673602 7.211821 9.674914 6.415216 4.915186 4.119071 4.614723 2.181887 2.727300 3.430426 1.104413 8.998823 7.208045 6.953361 10.572673 9.462595 6.728257 6.960139 4.816332 5.561243 2.522091 3.753785 1.787005 0.000000 9.193176 8.367166 6.852194 9.267188 6.377311 4.892368 4.353482 4.356896 2.178547 3.087512 3.092324 1.107578 8.871184 6.610355 6.570392 10.258970 8.944454 6.924426 6.929049 5.182994 5.188129 3.195574 3.203837 1.780832 1.780737 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:12,10,11,7,8,5,3,4,9,6,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:26OCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s1s2;s3;s5;s6;s6;;s7s9;s8s9;s9;s2;s3;s3;s4;s4;s5;s5;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0558960 0.3337457 0.3213191 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= 5050 NPrTT= 25494 LenC2= 4630 LenP2D= 15858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.95D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.868052661408 -501.940214495136 -0.072161833728 -502.053328001764 -0.113113506628 -502.057998048244 -0.004670046480 -502.068522558816 -0.010524510572 -502.068605335708 -0.000082776892 -502.068615720084 -0.000010384376 -502.068619614736 -0.000003894651 -502.068603996781 0.000015617954 -502.068604048577 -0.000000051795 -502.068604110221 -0.000000061644 -502.068604138949 -0.000000028728 -502.068604144824 -0.000000005875 -502.068604144928 -0.000000000105 -502.068604144951 -0.000000000023 -502.068604144948 0.000000000003 -502.068604145 16 4.994488166530e+02 -2.431088621696e+03 7.977708959646e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453433. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 2.29D+02 8.47D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 6.70D+01 1.74D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 2.31D-01 8.24D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 5.76D-05 9.19D-04. 41 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 5.15D-09 7.68D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 2.57D-13 5.33D-08. 1 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 1.69D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.257 2.580 114.454 -13.768 -1.493 76.605 248.610 4.998 230.614 -26.728 -5.513 130.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT907.600S 2017-07-11T04:20:33.000+02:00 -18.76734 -9.95389 -9.94620 -9.91299 -9.91155 -9.90574 -9.90301 -9.90198 -9.90187 -9.90102 -9.90095 -9.89143 -0.95479 -0.77848 -0.72770 -0.68750 -0.67056 -0.63216 -0.59939 -0.57689 -0.54617 -0.52688 -0.51270 -0.44876 -0.44281 -0.42252 -0.41339 -0.40059 -0.37830 -0.37144 -0.36860 -0.36354 -0.35625 -0.33889 -0.32752 -0.32170 -0.30832 -0.29976 -0.29286 -0.28970 -0.26399 -0.22286 -0.21309 -0.20379 -0.03612 -0.03171 0.03071 0.04462 0.08459 0.08805 0.09510 0.10061 0.10929 0.11470 0.12234 0.13762 0.14058 0.15350 0.15588 0.16644 0.16654 0.17425 0.17676 0.17757 0.19165 0.20018 0.20551 0.22596 0.24525 0.25094 0.25364 0.26463 0.27173 0.28913 0.29847 0.30447 0.31007 0.32490 0.32629 0.33795 0.34567 0.35374 0.35839 0.37306 0.38389 0.38852 0.39728 0.40006 0.40815 0.41548 0.41965 0.43012 0.43637 0.44774 0.45140 0.47374 0.48380 0.51994 0.53262 0.55805 0.58209 0.60379 0.63478 0.66249 0.68605 0.71468 0.74059 0.76853 0.77218 0.79436 0.83299 0.85897 0.88179 0.90316 0.91804 0.95471 0.96852 0.97879 1.00065 1.03442 1.04207 1.05932 1.08361 1.08464 1.09653 1.13886 1.15648 1.17239 1.20194 1.23358 1.27211 1.30904 1.35063 1.41970 1.47953 1.63427 22.31486 22.42944 22.53083 22.56827 22.57790 22.61311 22.64838 22.66631 22.67692 22.70710 22.78961 41.49570 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 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.299636 -0.003048 -0.428652 -0.369963 -0.580477 0.511357 -0.404721 -0.403469 0.433026 -0.386364 -0.387673 -0.806549 0.227491 0.219627 0.232247 0.217350 0.213355 0.206631 0.215223 0.229085 0.228293 0.226847 0.226800 0.223831 0.224003 0.235388 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.299636 0.224443 0.023221 0.060743 -0.158623 0.511357 -0.175636 -0.175176 0.433026 -0.159517 -0.160873 -0.123328 0.00000 -6.43102071e-01 1.31920465e-01 -7.53973479e-01 1.63257488e+02 2.58000791e+00 1.14453596e+02 -1.37676685e+01 -1.49327820e+00 7.66048090e+01 -18.1185 -0.0004 0.0001 0.0006 5.8059 7.1586 19.5152 25.5210 44.7766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.4112 24.7326 44.6190 59.6444 88.2982 154.8189 206.9729 279.9073 310.9787 368.2763 395.6411 406.5008 411.0832 488.8689 538.7918 639.7761 714.1419 723.9409 760.0360 772.3069 798.0362 817.9433 834.7872 849.4943 898.5039 947.7105 968.1905 971.5808 987.0989 1007.0063 1014.8102 1030.4868 1047.7060 1065.7303 1099.4394 1119.1427 1129.7732 1188.0666 1191.6467 1217.5489 1224.0650 1232.7193 1261.1691 1283.5422 1315.8167 1335.8410 1376.0657 1393.1897 1397.7261 1407.5615 1465.8581 1472.9794 1473.8687 1479.7916 1484.7292 1510.3013 1585.6412 1626.5276 2974.4625 2978.6622 2998.1746 3028.3692 3055.3508 3055.8044 3059.3780 3076.8712 3083.7673 3108.1257 3109.7607 3130.9472 3137.6883 3164.3654 1.0560 3.2954 3.1905 3.8367 2.9653 4.0299 3.9517 2.3386 4.7467 2.3307 2.5460 2.9208 3.2035 3.9739 2.8148 6.7097 5.2101 3.2493 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