Gaussian 09 GINC-KIMIK2099 CBGUSER 000007322 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.1362999999999 0 1 AuxInfo=1/0/N:11,13,9,8,10,12,14,3,6,7,2,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:20SOOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;;s1;s1;;;s1;s8;s9;s8;s3s10;s11s12;s6s7s10;s9;s11;s13;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14318.inp" -scrdir="/scratch/" chk=000007322.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 3 6 6 7 8 8 9 9 10 10 11 11 12 13 2 4 5 8 18 12 19 14 20 14 9 11 10 15 12 14 13 16 13 17 1.635 1.4557 1.4546 1.7461 0.9862 1.3629 0.9702 1.3604 0.981 1.2342 1.3949 1.395 1.3949 1.0869 1.3949 1.4564 1.3948 1.0864 1.3948 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 12 14 1 1 9 8 8 10 9 9 12 8 8 13 3 3 10 11 11 12 6 6 7 1 1 1 1 1 1 2 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 8 5 8 8 18 19 20 9 11 11 10 15 15 12 14 14 13 16 16 10 13 13 12 17 17 7 10 10 106.951 108.0849 105.2233 120.6603 107.9938 106.9414 115.3798 110.6689 111.8554 120.0305 119.9766 119.9929 119.9959 119.5839 120.406 120.003 119.1289 120.868 120.0128 121.2739 118.7119 120.8874 119.1089 120.0037 119.9917 119.6409 120.3673 122.2614 112.4033 125.3353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 2 2 4 4 5 5 19 19 20 20 1 1 11 11 1 1 9 9 8 8 15 15 9 9 14 14 9 9 12 12 8 8 16 16 3 3 10 10 1 1 1 1 1 1 1 1 1 3 3 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 8 8 8 8 8 8 12 12 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 18 18 18 9 11 9 11 9 11 10 13 7 10 10 15 10 15 13 16 13 16 12 14 12 14 3 13 3 13 6 7 6 7 12 17 12 17 11 17 11 17 -52.8508 175.8228 61.8344 90.0027 -90.0056 -156.0383 23.9534 -24.7817 155.2101 3.0502 -176.9367 0.0074 -179.9391 179.992 -1.3726 0.0003 178.6357 -179.9874 0.4512 0.0044 -179.557 -0.0049 -179.9588 -178.629 1.4172 -179.9819 0.0049 -0.0289 179.9579 29.9415 -150.0031 -150.012 30.0435 -0.0044 -179.9091 179.5682 -0.3365 179.9868 -0.1092 -0.0002 179.9038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 25962 LenC2= 4559 LenP2D= 15535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.63D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00261 0.01189 0.01752 0.01896 0.02103 0.02150 0.02157 0.02158 0.02164 0.02174 0.02196 0.02307 0.05572 0.07443 0.08092 0.10387 0.12103 0.15426 0.15925 0.15989 0.16053 0.16279 0.16849 0.18686 0.20922 0.22377 0.22851 0.24307 0.24645 0.24700 0.24902 0.26790 0.28101 0.29789 0.35140 0.35208 0.35272 0.35895 0.38624 0.42581 0.43603 0.46167 0.46367 0.46895 0.47680 0.50265 0.51071 0.52657 0.58566 0.67095 0.74612 0.81507 0.88438 RFO step: Lambda=-7.98026799D-08. 1 2 0.00055877 0.00000023 0.00000023 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.51262 3.05774 3.05705 3.51651 1.89285 2.58882 1.93109 2.60864 1.87993 2.41091 2.63406 2.67244 2.67980 2.06754 2.72335 2.77414 2.64678 2.06844 2.68692 2.06482 1.89190 1.89601 1.67144 2.10992 1.91939 1.92375 1.87873 1.90078 1.92096 2.06375 2.06179 2.15758 2.05998 2.12434 2.09876 2.09072 2.12887 2.06359 2.06821 2.09860 2.11624 2.13544 2.05453 2.09320 2.09664 2.12119 2.06534 2.11929 2.00758 2.15632 1.14396 -1.17886 3.12125 1.59082 -1.56231 -2.73801 0.39204 -0.36916 2.76090 -0.00265 -3.13822 -0.00157 3.14034 3.12468 -0.00093 -0.00470 -3.13030 -3.12491 -0.00118 0.00447 3.12821 0.00712 -3.13968 3.13297 -0.01383 3.13816 -0.00958 0.00158 3.13702 0.00464 -3.13663 3.14111 -0.00017 -0.00669 3.13870 -3.13024 0.01516 -3.13810 -0.00018 0.00936 -3.13591 0.00009 0.00000 -0.00019 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00004 -0.00003 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 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 0.00000 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 0.00023 0.00012 -0.00019 -0.00006 0.00000 0.00007 -0.00024 0.00010 0.00001 -0.00012 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00010 0.00001 0.00001 -0.00001 0.00000 0.00010 0.00011 -0.00033 -0.00018 0.00010 0.00016 0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00007 0.00003 -0.00003 -0.00001 0.00004 0.00006 -0.00013 0.00007 -0.00103 -0.00097 -0.00103 -0.00033 -0.00027 -0.00033 -0.00027 -0.00035 -0.00028 0.00004 0.00007 -0.00011 -0.00015 0.00001 0.00001 -0.00006 -0.00006 -0.00002 0.00003 0.00005 0.00010 -0.00001 0.00003 -0.00001 0.00003 0.00012 0.00008 0.00008 0.00004 -0.00014 -0.00018 -0.00010 -0.00014 0.00002 0.00002 -0.00002 -0.00003 -0.00012 -0.00012 -0.00009 -0.00008 0.00024 -0.00004 -0.00018 -0.00007 0.00004 -0.00002 0.00013 -0.00003 0.00001 0.00005 0.00002 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00008 -0.00017 0.00011 -0.00005 -0.00007 0.00014 -0.00017 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00021 0.00034 0.00020 -0.00059 -0.00053 -0.00047 -0.00042 -0.00048 -0.00042 0.00004 -0.00013 0.00004 0.00003 0.00026 -0.00002 0.00020 -0.00008 -0.00018 -0.00003 -0.00012 0.00004 -0.00021 -0.00024 0.00007 0.00003 -0.00002 0.00015 0.00001 0.00018 -0.00001 -0.00003 -0.00004 -0.00006 0.00006 0.00013 -0.00010 -0.00003 0.00009 0.00002 -0.00007 -0.00015 0.00046 0.00007 -0.00036 -0.00013 0.00004 0.00005 -0.00011 0.00007 0.00001 -0.00007 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00009 0.00000 0.00002 0.00001 0.00001 0.00018 -0.00006 -0.00022 -0.00022 0.00003 0.00029 -0.00016 0.00000 -0.00002 0.00005 0.00001 -0.00005 0.00003 0.00008 -0.00011 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00007 -0.00007 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00008 0.00004 -0.00082 -0.00062 -0.00084 -0.00092 -0.00080 -0.00081 -0.00069 -0.00083 -0.00071 0.00007 -0.00006 -0.00007 -0.00013 0.00027 -0.00001 0.00014 -0.00014 -0.00020 0.00000 -0.00007 0.00013 -0.00022 -0.00021 0.00006 0.00006 0.00010 0.00023 0.00009 0.00022 -0.00015 -0.00020 -0.00014 -0.00020 0.00008 0.00015 -0.00013 -0.00006 -0.00003 -0.00010 -0.00016 -0.00023 3.51308 3.05781 3.05669 3.51638 1.89290 2.58887 1.93099 2.60871 1.87994 2.41084 2.63409 2.67246 2.67980 2.06755 2.72334 2.77423 2.64679 2.06845 2.68693 2.06483 1.89209 1.89594 1.67122 2.10970 1.91941 1.92404 1.87857 1.90078 1.92094 2.06379 2.06180 2.15753 2.06001 2.12442 2.09865 2.09071 2.12889 2.06357 2.06823 2.09857 2.11624 2.13550 2.05446 2.09321 2.09663 2.12119 2.06535 2.11934 2.00749 2.15636 1.14314 -1.17949 3.12042 1.58990 -1.56311 -2.73882 0.39136 -0.36999 2.76019 -0.00258 -3.13829 -0.00164 3.14021 3.12495 -0.00093 -0.00456 -3.13044 -3.12512 -0.00118 0.00440 3.12834 0.00690 -3.13989 3.13303 -0.01376 3.13826 -0.00935 0.00167 3.13725 0.00449 -3.13684 3.14096 -0.00037 -0.00661 3.13885 -3.13036 0.01510 -3.13813 -0.00028 0.00920 -3.13614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000024 0.002154 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.232862e-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 1 1 1 1 2 3 3 6 6 7 8 8 9 9 10 10 11 11 12 13 2 4 5 8 18 12 19 14 20 14 9 11 10 15 12 14 13 16 13 17 1.8588 1.6181 1.6177 1.8609 1.0017 1.3699 1.0219 1.3804 0.9948 1.2758 1.3939 1.4142 1.4181 1.0941 1.4411 1.468 1.4006 1.0946 1.4219 1.0927 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 12 14 1 1 9 8 8 10 9 9 12 8 8 13 3 3 10 11 11 12 6 6 7 1 1 1 1 1 1 2 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 8 5 8 8 18 19 20 9 11 11 10 15 15 12 14 14 13 16 16 10 13 13 12 17 17 7 10 10 108.398 108.6332 95.7664 120.8896 109.9728 110.2225 107.6432 108.9068 110.0629 118.244 118.1321 123.6203 118.0279 121.7159 120.2499 119.7892 121.9754 118.2347 118.4994 120.2407 121.2517 122.3515 117.7159 119.9317 120.1288 121.5355 118.3353 121.4266 115.0256 123.5478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 8 2 2 4 4 5 5 19 19 20 20 1 1 11 11 1 1 9 9 8 8 15 15 9 9 14 14 9 9 12 12 8 8 16 16 3 3 10 1 1 1 1 1 1 1 1 1 3 3 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 2 2 2 8 8 8 8 8 8 12 12 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 18 18 18 9 11 9 11 9 11 10 13 7 10 10 15 10 15 13 16 13 16 12 14 12 14 3 13 3 13 6 7 6 7 12 17 12 17 11 17 11 65.5441 -67.5439 178.8346 91.1471 -89.5139 -156.8766 22.4624 -21.1513 158.1878 -0.1519 -179.807 -0.0897 179.9282 179.0308 -0.0532 -0.2692 -179.3532 -179.0444 -0.0678 0.2563 179.233 0.4079 -179.8902 179.5059 -0.7922 179.8034 -0.5489 0.0905 179.7382 0.2658 -179.7159 179.9721 -0.0096 -0.3835 179.8342 -179.3493 0.8684 -179.7997 -0.0105 0.5365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1362999999999 AuxInfo=1/0/N:11,13,9,8,10,12,14,3,6,7,2,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:20SOOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;;s1;s1;;;s1;s8;s9;s8;s3s10;s11s12;s6s7s10;s9;s11;s13;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.634952 0.000000 5.898731 6.521955 0.000000 1.455655 2.485910 6.492955 0.000000 1.454605 2.503090 6.478387 2.528703 0.000000 5.215609 5.930214 4.091701 6.390306 4.806268 0.000000 6.279773 6.736711 2.757757 7.347256 6.337888 2.272984 0.000000 1.746107 2.687229 4.152643 2.595799 2.577787 4.099678 4.767051 0.000000 2.726287 3.493498 3.667293 3.847792 2.927310 2.730199 3.569560 1.394924 0.000000 4.024361 4.708038 2.399017 4.982023 4.303074 2.341408 2.392411 2.416039 1.394935 0.000000 2.725581 3.492838 3.653095 2.947412 3.829967 4.918071 5.068320 1.394951 2.416016 2.789631 0.000000 4.535943 5.209979 1.362917 5.173833 5.151642 3.586570 2.947665 2.789836 2.416124 1.394922 2.415840 0.000000 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-0.06431 0.00973 -0.17453 -0.16606 -0.14923 0.48392 -0.13557 -0.16093 0.10142 -0.09912 -0.33393 -0.25139 0.17657 -0.46312 0.21416 -0.06357 -0.26319 -0.41745 0.29689 0.02431 -0.28858 0.48938 -0.47422 -0.00166 -0.09127 -0.06655 0.01872 -0.12055 0.51814 -0.24468 0.37564 0.06509 -0.00952 0.00095 0.00347 -0.00952 -0.00553 -0.00530 0.00452 -0.00339 0.00842 0.00319 -0.00161 0.00056 -0.02560 -0.00196 0.00028 0.01331 -0.00248 -0.00162 0.00004 0.00044 0.00000 -0.00002 0.00005 -0.00001 0.00001 -0.00150 0.00063 0.00046 0.00169 -0.00014 0.00062 0.00036 0.00054 0.00005 0.00000 -0.00007 -0.00121 0.00592 0.00231 0.00003 0.00783 0.00076 -0.00882 -0.01306 0.00985 -0.00292 -0.04888 -0.03998 0.04251 -0.04104 0.06118 0.01227 -0.04255 0.00188 0.01881 0.03394 0.00432 -0.01977 -0.01667 0.00423 -0.01747 -0.03726 -0.07459 -0.01278 -0.01471 -0.01120 0.00381 -0.00909 0.03335 -0.01753 0.01867 -0.00230 0.00137 -0.01221 0.01681 -0.04323 -0.06847 -0.04871 1.23514 0.33259 -0.32839 -0.34450 0.12743 0.03682 0.05258 -0.50300 -0.44508 -0.11765 0.66924 0.30144 0.09815 0.17286 0.49894 -0.13107 -0.51182 0.31272 -0.05709 0.29978 -0.06399 -0.03319 0.26500 0.03306 -0.17623 0.11290 0.23457 -0.06835 0.30661 0.12912 0.15281 -0.17407 -0.68593 0.15813 -0.03223 0.02484 0.09178 -0.05243 -0.10963 -0.07700 -0.00269 -0.00986 -0.03612 0.02724 -0.00794 0.06867 0.03774 -0.12764 -0.16745 0.09243 0.06891 0.16736 0.55819 0.24194 0.35952 -1.32709 0.24492 0.34910 -0.02041 0.20943 0.68169 0.59411 0.01361 0.73145 -0.62793 0.44218 0.19217 0.65089 -0.28958 0.77744 -0.29215 -0.02782 -0.61583 0.08352 -0.11469 -0.03780 0.01680 0.05161 -0.16032 0.16271 -0.30216 -0.08938 0.00101 0.00674 -0.00524 -0.04118 -0.03332 0.06454 -0.04831 0.04959 -0.04673 0.02002 -0.02175 0.00097 -0.01296 0.00195 -0.00097 -0.00557 0.00285 -0.00855 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74092 1.22756 0.97483 1.00657 1.16632 0.35165 1.80064 1.80128 1.79688 0.20775 0.20677 0.20885 0.76322 0.77187 0.70967 0.41555 0.25684 0.41514 1.13234 0.85942 0.93975 0.94501 1.31219 1.13667 1.01562 0.54449 0.39425 0.30060 1.13222 0.85950 0.94717 0.88106 0.99973 1.20616 1.28239 0.19079 0.37843 0.49994 1.13256 0.85903 0.96065 1.00932 1.14626 1.08944 1.16737 0.39219 0.37065 0.40998 1.13258 0.85899 0.96491 1.01604 1.25316 0.98481 1.15664 0.46722 0.27890 0.40839 1.13229 0.85944 0.95209 0.87552 1.20100 1.04004 1.23417 0.40504 0.23086 0.46596 1.13247 0.85922 0.96907 0.86458 1.08699 1.26152 1.05138 0.23249 0.44713 0.35643 1.17418 0.81392 0.74254 0.56287 0.86716 0.94080 0.88157 -0.04397 0.03547 0.25958 1.17436 0.81388 0.75445 0.58507 0.91205 0.98529 0.72420 -0.05334 0.19539 0.17606 1.17415 0.81393 0.75027 0.38422 0.91731 0.91043 0.86047 -0.10019 -0.11753 0.25559 1.17438 0.81401 0.75757 0.52439 0.95643 0.93121 0.73223 0.07479 0.00816 0.21119 1.17441 0.81384 0.78173 0.28957 0.82596 0.94611 0.78410 0.02006 0.02276 0.17101 1.17430 0.81409 0.75198 0.52353 0.90801 0.95438 0.78907 -0.00728 0.17040 0.23561 1.17452 0.81384 0.80560 0.19847 0.89807 0.83407 0.76022 0.14306 0.11343 0.14065 0.50667 0.18252 0.51218 0.19909 0.51114 0.21178 0.47033 0.13080 0.47709 0.13942 0.47428 0.12784 -3.9721 1.4527 -1.6104 4.5256 -103.8599 -82.6250 -88.4411 16.3715 -13.0692 -3.1816 -12.2179 9.0170 3.2009 16.3715 -13.0692 -3.1816 -128.9849 -0.9835 -5.8372 -51.5711 -2.7318 -6.3355 -17.4079 8.3705 -0.9479 -5.4250 -3278.7460 -800.1552 -208.2302 98.2883 -156.2957 173.0652 0.8751 -13.1475 -13.3344 -640.0413 -534.6921 -202.0474 -65.8119 -21.3490 29.0754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1362999999999 AuxInfo=1/0/N:11,13,9,8,10,12,14,3,6,7,2,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:20SOOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;;s1;s1;;;s1;s8;s9;s8;s3s10;s11s12;s6s7s10;s9;s11;s13;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.858797 0.000000 6.018854 6.488840 0.000000 1.618085 2.823451 6.720601 0.000000 1.617721 2.827310 6.767163 2.814766 0.000000 5.378652 5.846797 4.247378 6.787181 5.070560 0.000000 6.494432 6.942669 2.592408 7.639168 6.662768 2.317284 0.000000 1.860857 2.759162 4.158437 2.852711 2.856740 4.195969 4.829672 0.000000 2.803684 3.513991 3.740274 4.086526 3.133638 2.803340 3.699402 1.393885 0.000000 4.123881 4.701214 2.463034 5.231901 4.532432 2.403156 2.419248 2.410719 1.418091 0.000000 2.818579 3.507777 3.674961 3.138669 4.111388 5.082457 5.102313 1.414196 2.475025 2.844241 0.000000 4.649851 5.189638 1.369942 5.408681 5.430384 3.718373 2.862290 2.789139 2.473557 1.441137 2.445943 0.000000 4.124121 4.686919 2.389618 4.518179 5.247485 4.881679 4.283280 2.419071 2.855143 2.478590 1.400617 1.421857 0.000000 5.325371 5.818404 2.871929 6.562060 5.408192 1.380432 1.275799 3.775476 2.524059 1.468012 4.311366 2.496729 3.804331 0.000000 2.936445 3.601744 4.639792 4.416633 2.699702 2.470874 4.035957 2.177935 1.094093 2.184319 3.466830 3.468723 3.949154 2.763052 0.000000 2.926682 3.561752 4.566475 2.686430 4.416829 6.145775 6.179607 2.181106 3.453828 3.938311 1.094570 3.447221 2.179571 5.405709 4.354156 0.000000 4.999373 5.490718 2.589803 5.137330 6.227763 5.839630 4.920909 3.425316 3.947480 3.458345 2.180940 2.165721 1.092656 4.661328 5.041513 2.540011 0.000000 2.363697 1.001656 7.486519 3.033219 3.053132 6.654340 7.887840 3.659543 4.413400 5.658535 4.397493 6.179790 5.635036 6.735312 4.367291 4.307612 6.403488 0.000000 6.452208 6.907888 1.021890 7.324272 6.995213 3.682237 1.690658 4.614298 3.893411 2.484915 4.401055 1.956589 3.245527 2.325135 4.616442 5.377729 3.588688 7.902304 0.000000 6.359479 6.782282 4.740866 7.775283 5.970352 0.994815 2.391890 5.184909 3.794207 3.258353 6.023680 4.449818 5.710973 1.958942 3.434918 7.098684 6.609737 7.570432 4.004365 0.000000 1.1274468 0.3565710 0.2921301 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= 158 158 158 158 158 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 25962 LenC2= 4519 LenP2D= 15262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.44D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -1118.01757159790 -1117.90430209347 0.113269504435 -1118.39413062566 -0.489828532194 -1118.48534083312 -0.091210207454 -1118.58403399961 -0.098693166497 -1118.59280373763 -0.008769738015 -1118.59513714100 -0.002333403369 -1118.59532966666 -0.000192525659 -1118.59534346996 -0.000013803300 -1118.59534566932 -0.000002199365 -1118.59532425391 0.000021415413 -1118.59532410161 0.000000152300 -1118.59532440817 -0.000000306563 -1118.59532444678 -0.000000038612 -1118.59532447496 -0.000000028178 -1118.59532447615 -0.000000001192 -1118.59532447622 -0.000000000069 -1118.59532447624 -0.000000000015 -1118.59532447623 0.000000000005 -1118.59532448 19 1.116478323383e+03 -4.714046722159e+03 1.439577250574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137830. IVT= 97630 IEndB= 97630 NGot= 2818572288 MDV= 2735521019 LenX= 2735521019 LenY= 2735494978 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56274127e+00 5.71517513e-01 -6.33590188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.068246576 0.027655167 -0.028179439 0.016965782 -0.016558878 -0.084209850 0.006335020 0.028773747 0.004828663 0.100242271 0.117412576 0.070785669 -0.000111528 -0.154088065 0.048931090 0.014762097 -0.014388746 0.008983193 -0.042818658 0.012470766 -0.011572957 -0.043313947 0.010265564 -0.007214791 0.012680453 -0.007025334 -0.000067806 0.011195137 -0.018263655 0.002560785 -0.000514513 0.013671430 -0.001379308 -0.011400906 0.010831997 -0.003046956 0.008673657 0.012851816 0.000767208 0.020368640 -0.004976069 0.005779980 -0.000406058 -0.005217984 0.002493780 0.006073795 0.002303323 0.002143859 -0.003743881 0.003520020 0.000406082 0.002926557 0.004585026 -0.002716020 -0.020524196 -0.016398778 -0.007325444 -0.009143148 -0.007423921 -0.001967737 0.154088065 0.035886666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1118.68324675325 -1118.68339092710 -0.000144173850 -1118.68338773596 0.000003191144 -1118.68339189199 -0.000004156029 -1118.68339239940 -0.000000507409 -1118.68343580710 -0.000043407699 -1118.68343558094 0.000000226154 -1118.68343581498 -0.000000234038 -1118.68343597634 -0.000000161362 -1118.68343600680 -0.000000030455 -1118.68343601011 -0.000000003317 -1118.68343601013 -0.000000000013 -1118.68343601019 -0.000000000065 -1118.68343601018 0.000000000014 -1118.68343601 14 1.114539753828e+03 -4.634233277574e+03 1.401432959133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137830. IVT= 97630 IEndB= 97630 NGot= 2818572288 MDV= 2735521019 LenX= 2735521019 LenY= 2735494978 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.331365 -18.851297 -18.818757 -18.811526 -18.810788 -18.794192 -18.794120 -10.082536 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0.733979 0.747758 0.765197 0.778034 0.784389 0.793344 0.808575 0.841666 0.860587 0.900590 0.918586 0.928496 0.943981 0.963727 1.010775 1.021865 1.032058 1.056612 1.101258 1.126286 1.157479 1.288765 1.296218 1.379846 1.396233 1.544534 1.579836 1.680289 1.718472 4.998537 5.037012 5.071878 7.300512 22.203299 22.437599 22.509457 22.542505 22.612492 22.659364 22.731417 41.344549 41.400028 41.423890 41.438419 41.498154 41.505560 191.534631 121.098385 29.115787 29.115687 29.119316 29.117287 29.118331 29.118357 15.956752 15.956250 15.952544 15.953012 15.953518 15.954886 15.954227 18.408027 17.470667 17.476651 17.477138 2.491249 2.581065 2.551877 2.859221 2.776776 2.868056 1.604391 1.788594 1.832627 2.491067 1.827621 1.629767 2.059806 1.574233 1.846655 2.112358 2.200880 1.580657 2.165080 1.452605 1.388485 2.546898 1.779379 1.458021 1.987144 2.107093 2.158039 1.535305 2.114535 2.409922 2.155180 2.274025 1.447451 2.368524 2.323690 2.326006 2.478198 1.800575 3.341585 1.923415 2.322830 2.281312 2.372755 2.843402 3.037159 1.629733 1.492556 1.920861 2.044642 2.094235 1.796507 1.602921 2.296395 1.772780 1.478152 1.475375 1.730807 1.237871 1.924643 1.941474 1.306297 1.410031 1.620741 1.734600 1.785738 1.865417 2.047685 2.154230 1.805448 1.836361 2.050675 2.385602 2.396525 2.233744 1.870342 1.870386 2.385858 2.344039 1.627321 2.318793 2.748171 2.496176 2.702392 3.218125 2.594322 2.380493 2.639966 2.503345 2.639161 2.369514 2.736799 2.427422 2.609381 2.652860 2.529035 2.537518 2.892902 2.512599 2.778145 2.518917 2.736256 2.716049 2.720555 3.005756 2.842016 2.843281 2.877724 2.817117 3.051046 2.817418 2.823942 2.911820 3.056104 3.128164 3.011043 2.664983 4.627621 2.831632 4.821371 3.016807 4.890404 4.804415 5.180080 5.102888 13.805304 13.875361 13.877940 29.719030 57.409991 57.404212 57.407639 57.402293 57.395884 57.397219 57.384296 105.861197 105.855627 105.853167 105.852953 105.842158 105.845026 495.329145 1.114539753828D+03 PT2127.100S 2017-04-14T22:38:09.000+02:00 Mulliken 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33137 -18.85130 -18.81876 -18.81153 -18.81079 -18.79419 -18.79412 -10.08254 -10.02284 -9.98406 -9.97211 -9.96847 -9.96608 -9.95033 -7.92184 -5.94141 -5.94048 -5.93904 -1.06137 -1.01357 -1.01101 -0.97413 -0.92707 -0.91043 -0.83636 -0.75606 -0.73966 -0.66225 -0.65311 -0.60727 -0.57634 -0.53060 -0.51429 -0.48953 -0.48009 -0.47134 -0.45696 -0.44526 -0.43273 -0.42334 -0.40994 -0.39561 -0.38106 -0.37617 -0.37207 -0.34465 -0.34221 -0.31541 -0.29571 -0.28496 -0.28182 -0.27976 -0.27270 -0.26758 -0.25570 -0.24607 -0.13027 -0.12858 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74107 1.22733 0.97814 1.00473 1.16267 0.54382 1.79819 1.79685 1.79488 0.20884 0.20770 0.21025 0.71619 0.71279 0.65905 0.48324 0.28154 0.48034 1.13266 0.85919 0.96532 0.95914 1.08771 1.31172 0.93694 0.38391 0.56140 0.36887 1.13229 0.85942 0.94937 0.89720 0.99815 1.20979 1.25121 0.20033 0.38950 0.49515 1.13289 0.85885 0.98475 1.01189 1.10801 1.00859 1.13850 0.43009 0.38135 0.44457 1.13289 0.85884 0.98511 1.01173 1.24446 0.85962 1.15062 0.50069 0.30294 0.45064 1.13233 0.85940 0.95301 0.88951 1.17979 1.00700 1.26843 0.39512 0.22373 0.50340 1.13250 0.85922 0.96599 0.88302 1.06457 1.25815 1.06066 0.23516 0.44897 0.41053 1.17437 0.81393 0.74511 0.59634 0.78975 0.93077 0.87826 -0.06852 -0.04297 0.26006 1.17438 0.81392 0.75474 0.59523 0.90349 0.98238 0.72439 -0.01850 0.18055 0.18164 1.17422 0.81401 0.74597 0.43440 0.90026 0.88923 0.85988 -0.10280 -0.11842 0.27329 1.17442 0.81404 0.76060 0.54159 0.95483 0.92047 0.72597 0.07399 0.02208 0.20049 1.17449 0.81389 0.77981 0.33961 0.82137 0.93202 0.76178 0.01952 0.02008 0.17792 1.17434 0.81411 0.75365 0.53578 0.90006 0.94730 0.78207 -0.00454 0.16236 0.23853 1.17461 0.81388 0.80565 0.21074 0.89427 0.82225 0.73223 0.12316 0.06647 0.16596 0.50128 0.18146 0.50560 0.20536 0.50758 0.21567 0.47330 0.14176 0.44375 0.16102 0.46692 0.13067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O O O C C C C C C C H H H H H H 0.992382 -0.566866 -0.382430 -0.499482 -0.497550 -0.411721 -0.318774 -0.077099 -0.292231 0.129978 -0.188478 0.159524 -0.303672 0.190788 0.317260 0.289035 0.276751 0.384941 0.395229 0.402416 0.00000 -1.05372756e+00 -2.61448985e-01 -5.29792895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6783 -0.6645 -1.3466 3.0705 -95.3819 -82.1679 -90.6490 9.0291 -9.1341 1.8843 -5.9823 7.2317 -1.2494 9.0291 -9.1341 1.8843 -58.3242 -14.8556 -3.4736 -53.9438 -43.5706 -49.2544 -19.0232 -7.8533 -5.2853 7.6011 -3236.3688 -844.6938 -237.4080 -20.7939 -176.4460 152.6696 -1.9448 24.5833 -3.3791 -674.3874 -529.2434 -213.4580 22.1927 -2.5154 -12.9691 0 -1118.683436 7.836E-9 4.081E-5 -4.4477187,5.3766242,-0.9289055,6.7129285,-6.7909432,1.4009025 C01 [X(C7H6O6S1)] -1.0537276 -0.261449 -0.5297929 @ -0.000024632 -0.000151377 0.000139288 -0.000031926 -0.000011330 -0.000093834 -0.000019591 0.000003783 -0.000000400 0.000000540 -0.000004616 0.000025426 0.000022895 0.000183666 -0.000060661 0.000019623 -0.000017659 0.000003169 0.000018408 -0.000015108 0.000001829 0.000028555 0.000015660 -0.000021501 0.000001627 0.000010645 0.000016935 0.000027303 -0.000005109 -0.000005432 -0.000014414 0.000002451 0.000008546 -0.000006894 -0.000025894 0.000003818 0.000002221 0.000006581 -0.000008391 -0.000042691 0.000013483 -0.000002818 -0.000003229 -0.000004022 -0.000000884 -0.000002340 0.000005243 -0.000005373 -0.000007523 0.000000298 -0.000008839 0.000020171 0.000002665 0.000003162 0.000010835 -0.000001061 0.000000164 0.000001061 -0.000008300 0.000005796 212.1362999999999 AuxInfo=1/0/N:11,13,9,8,10,12,14,3,6,7,2,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:20SOOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;;s1;s1;;;s1;s8;s9;s8;s3s10;s11s12;s6s7s10;s9;s11;s13;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000007322 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H6O6S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1362999999999 0 1 AuxInfo=1/0/N:11,13,9,8,10,12,14,3,6,7,2,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:20SOOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;;s1;s1;;;s1;s8;s9;s8;s3s10;s11s12;s6s7s10;s9;s11;s13;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25835.inp" -scrdir="/scratch/" chk=000007322-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 000007322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000183 0.000042 0.012818 0.002941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.772195e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.5771376384 160 372 160 56 56 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1362999999999 AuxInfo=1/0/N:11,13,9,8,10,12,14,3,6,7,2,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:20SOOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;;s1;s1;;;s1;s8;s9;s8;s3s10;s11s12;s6s7s10;s9;s11;s13;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.858796 0.000000 6.018854 6.488840 0.000000 1.618084 2.823451 6.720601 0.000000 1.617721 2.827309 6.767163 2.814766 0.000000 5.378652 5.846797 4.247378 6.787181 5.070560 0.000000 6.494432 6.942668 2.592408 7.639169 6.662768 2.317284 0.000000 1.860857 2.759161 4.158438 2.852710 2.856740 4.195969 4.829673 0.000000 2.803684 3.513990 3.740273 4.086526 3.133639 2.803340 3.699402 1.393885 0.000000 4.123881 4.701213 2.463033 5.231901 4.532432 2.403155 2.419248 2.410719 1.418091 0.000000 2.818579 3.507777 3.674961 3.138670 4.111388 5.082456 5.102313 1.414196 2.475025 2.844241 0.000000 4.649852 5.189638 1.369942 5.408681 5.430384 3.718373 2.862290 2.789140 2.473557 1.441137 2.445943 0.000000 4.124120 4.686919 2.389618 4.518178 5.247485 4.881678 4.283280 2.419071 2.855143 2.478590 1.400617 1.421857 0.000000 5.325371 5.818404 2.871929 6.562060 5.408193 1.380431 1.275799 3.775477 2.524059 1.468013 4.311366 2.496730 3.804331 0.000000 2.936445 3.601743 4.639792 4.416633 2.699702 2.470874 4.035958 2.177935 1.094092 2.184319 3.466830 3.468723 3.949153 2.763052 0.000000 2.926682 3.561752 4.566475 2.686430 4.416829 6.145774 6.179606 2.181105 3.453827 3.938310 1.094570 3.447221 2.179570 5.405709 4.354155 0.000000 4.999374 5.490718 2.589804 5.137330 6.227764 5.839630 4.920910 3.425316 3.947480 3.458345 2.180940 2.165722 1.092657 4.661329 5.041513 2.540011 0.000000 2.363697 1.001656 7.486520 3.033219 3.053131 6.654340 7.887840 3.659543 4.413400 5.658535 4.397494 6.179791 5.635037 6.735312 4.367291 4.307612 6.403489 0.000000 6.452208 6.907889 1.021890 7.324273 6.995214 3.682237 1.690659 4.614299 3.893411 2.484915 4.401055 1.956589 3.245528 2.325136 4.616442 5.377729 3.588688 7.902305 0.000000 6.359479 6.782281 4.740866 7.775283 5.970352 0.994815 2.391889 5.184910 3.794207 3.258354 6.023680 4.449818 5.710973 1.958942 3.434919 7.098683 6.609737 7.570432 4.004365 0.000000 C7H6O6S 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 0 212.1362999999999 AuxInfo=1/0/N:11,13,9,8,10,12,14,3,6,7,2,4,5,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1/rA:20SOOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;;s1;s1;;;s1;s8;s9;s8;s3s10;s11s12;s6s7s10;s9;s11;s13;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.1274469 0.3565709 0.2921301 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= 25962 LenC2= 4519 LenP2D= 15262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.44D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -1118.06085808115 -1117.69429793576 0.366560145390 -1118.03711636035 -0.342818424586 -1117.41164411756 0.625472242790 -1118.65257903175 -1.240934914191 -1118.58220008904 0.070378942704 -1118.60277762699 -0.020577537947 -1118.67940713016 -0.076629503174 -1118.68310316119 -0.003696031023 -1118.68333762647 -0.000234465278 -1118.68337498118 -0.000037354711 -1118.68337824069 -0.000003259514 -1118.68342866009 -0.000050419403 -1118.68342792276 0.000000737331 -1118.68342879453 -0.000000871768 -1118.68342883944 -0.000000044906 -1118.68342892244 -0.000000082998 -1118.68342893057 -0.000000008135 -1118.68342893134 -0.000000000769 -1118.68342893156 -0.000000000220 -1118.68342893160 -0.000000000040 -1118.68342893163 -0.000000000032 -1118.68342893 22 1.114539843101e+03 -4.634233501976e+03 1.401433092305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 402653184 MDV= 319601975 LenX= 319601975 LenY= 319575934 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046398. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.24D-15 1.59D-09 XBig12= 4.41D+02 1.12D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.24D-15 1.59D-09 XBig12= 2.64D+02 3.90D+00. 60 vectors produced by pass 2 Test12= 9.24D-15 1.59D-09 XBig12= 1.29D+00 1.92D-01. 60 vectors produced by pass 3 Test12= 9.24D-15 1.59D-09 XBig12= 3.39D-03 1.08D-02. 57 vectors produced by pass 4 Test12= 9.24D-15 1.59D-09 XBig12= 1.27D-06 1.32D-04. 17 vectors produced by pass 5 Test12= 9.24D-15 1.59D-09 XBig12= 1.07D-10 1.46D-06. 3 vectors produced by pass 6 Test12= 9.24D-15 1.59D-09 XBig12= 2.81D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 317 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.158 -2.479 133.200 0.914 0.157 66.615 356.056 -8.709 336.333 17.549 5.424 148.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT732.400S 2017-04-14T22:41:15.000+02:00 -88.33136 -18.85130 -18.81876 -18.81153 -18.81079 -18.79419 -18.79412 -10.08254 -10.02284 -9.98406 -9.97211 -9.96846 -9.96608 -9.95033 -7.92184 -5.94141 -5.94048 -5.93903 -1.06137 -1.01357 -1.01101 -0.97413 -0.92707 -0.91043 -0.83636 -0.75606 -0.73966 -0.66225 -0.65311 -0.60727 -0.57634 -0.53060 -0.51428 -0.48953 -0.48009 -0.47134 -0.45696 -0.44526 -0.43273 -0.42334 -0.40994 -0.39561 -0.38106 -0.37617 -0.37207 -0.34465 -0.34220 -0.31541 -0.29571 -0.28496 -0.28181 -0.27976 -0.27270 -0.26757 -0.25570 -0.24607 -0.13027 -0.12858 -0.09421 -0.05557 -0.03184 -0.01121 0.00349 0.00769 0.04136 0.05949 0.07195 0.09634 0.11379 0.12684 0.14507 0.14539 0.17532 0.18226 0.20596 0.21942 0.23520 0.23879 0.26147 0.26879 0.29637 0.30465 0.32208 0.33385 0.33679 0.34654 0.35859 0.36292 0.36816 0.37803 0.39064 0.40264 0.41899 0.42912 0.43653 0.45070 0.46400 0.48106 0.50632 0.51853 0.56487 0.57515 0.58173 0.58984 0.59545 0.60315 0.61609 0.64152 0.65315 0.68147 0.69620 0.70931 0.72611 0.73399 0.74776 0.76520 0.77804 0.78440 0.79335 0.80857 0.84167 0.86059 0.90059 0.91859 0.92849 0.94398 0.96372 1.01078 1.02187 1.03207 1.05662 1.10127 1.12629 1.15748 1.28877 1.29623 1.37984 1.39623 1.54453 1.57983 1.68029 1.71847 4.99854 5.03702 5.07189 7.30052 22.20330 22.43760 22.50946 22.54251 22.61249 22.65937 22.73142 41.34455 41.40003 41.42389 41.43842 41.49815 41.50556 191.53463 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 S O O O O O O C C C C C C C H H H H H H 0.992384 -0.566859 -0.382437 -0.499491 -0.497556 -0.411724 -0.318777 -0.077051 -0.292324 0.129960 -0.188423 0.159544 -0.303661 0.190803 0.317262 0.289016 0.276752 0.384941 0.395227 0.402414 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O O O O C C C C C C C 0.992384 -0.181918 0.012790 -0.499491 -0.497556 -0.009310 -0.318777 -0.077051 0.024937 0.129960 0.100594 0.159544 -0.026909 0.190803 0.00000 1.03924221e+00 -2.59973531e-01 5.58414571e-01 1.77157808e+02 -2.47886522e+00 1.33200483e+02 9.13974329e-01 1.56743716e-01 6.66148263e+01 -8.0425 -2.6191 -0.0015 -0.0011 -0.0010 3.7526 27.5403 71.3631 104.4671 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5271 71.3588 104.4599 113.1778 148.6830 174.0693 189.1537 207.2014 229.8381 284.0313 302.0881 334.7730 369.5220 378.7670 416.7532 427.2581 430.7176 514.7483 523.8209 559.0473 594.9819 617.4792 625.7760 695.1677 743.6572 769.0299 824.4027 841.3359 846.4232 866.4178 943.3719 968.5976 983.5799 1031.0090 1048.2181 1062.7845 1117.9838 1153.7591 1222.8885 1266.1455 1304.2646 1402.6145 1412.3715 1423.1560 1460.5621 1564.9614 1579.8005 1642.0959 3013.6970 3161.3296 3171.0635 3189.1589 3479.6752 3534.5047 8.1911 8.5055 9.2093 7.5884 4.8706 2.7285 4.7960 3.3419 7.6523 3.2994 9.0463 8.8368 7.7470 8.3053 11.6670 3.2005 9.4395 4.7752 4.9130 3.9130 1.3806 6.4202 6.0866 5.5836 5.5719 3.5510 9.6766 1.5351 8.2688 1.1140 1.4487 15.7535 1.3656 4.3603 1.2265 2.0064 1.7228 1.4828 1.3504 3.1969 1.6904 3.4817 6.7469 2.9418 3.2044 4.0961 8.5893 5.1572 1.0685 1.0906 1.0932 1.0964 1.0661 1.0644 0.0037 0.0255 0.0592 0.0573 0.0634 0.0487 0.1011 0.0845 0.2382 0.1568 0.4864 0.5835 0.6233 0.7020 1.1939 0.3442 1.0318 0.7455 0.7943 0.7205 0.2880 1.4423 1.4043 1.5898 1.8155 1.2374 3.8748 0.6402 3.4903 0.4927 0.7596 8.7079 0.7784 2.7308 0.7940 1.3353 1.2687 1.1629 1.1899 3.0196 1.6942 4.0357 7.9296 3.5104 4.0275 5.9106 12.6302 8.1934 5.7179 6.4219 6.4767 6.5699 7.6057 7.8345 1.6051 0.8838 1.2676 0.5420 4.7751 25.6555 9.3372 22.3793 8.8250 50.7746 15.3101 29.6711 0.2028 13.9399 96.0602 12.1672 1.1172 17.7785 47.1914 55.2293 200.3819 46.8401 46.8688 4.7363 6.4237 0.0912 37.6134 132.7559 45.2729 77.4346 10.9573 77.5010 0.5890 201.4109 58.6828 82.3811 89.6576 112.6821 87.0729 115.5942 72.8714 110.0282 4.6798 136.1542 87.7041 3.5677 137.0787 240.2064 329.9802 3.1621 10.3761 1.3953 45.7775 87.7902 16 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.01 0.02 0.00 0.16 -0.35 0.01 0.00 0.00 -0.12 -0.04 0.15 0.29 -0.08 0.13 -0.28 -0.02 0.00 0.23 -0.01 0.00 0.09 0.00 0.01 -0.04 -0.01 0.01 0.03 -0.01 0.01 0.01 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