Gaussian 09 GINC-KIMIK2029 CBGUSER 000068398 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.11609999999996 0 1 AuxInfo=1/0/N:10,8,6,7,9,3,4,5,2,1/E:(7,8)/CRV:7.1,8.1/rA:22SOOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s2s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14891.inp" -scrdir="/scratch/" chk=000068398.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 000068398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 2 3 4 5 9 22 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 1.6348 1.6314 1.4511 1.4511 1.4209 0.986 1.527 1.5284 1.0968 1.0969 1.5221 1.0972 1.0973 1.5204 1.0962 1.0962 1.0954 1.0955 1.0947 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 7 7 7 8 8 11 6 6 6 9 9 13 6 6 6 10 10 15 2 2 2 7 7 17 8 8 8 19 19 20 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 9 22 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 103.5559 107.553 108.9243 107.5256 107.9031 120.1488 119.7791 115.302 111.3378 109.6504 109.5106 109.6561 109.4762 107.1139 111.6743 110.2776 110.2475 109.418 109.1995 105.8504 111.4954 109.8458 109.8905 109.2315 109.0567 107.2185 108.8617 109.0962 109.3137 110.4999 110.291 108.7558 111.0093 110.993 110.2625 108.3133 108.0711 108.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 1 1 1 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 3 3 3 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 22 22 22 7 17 18 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 -173.6548 -60.0044 71.7029 -47.6016 -161.2718 67.7696 179.9996 -59.3429 59.4655 -178.2811 59.8334 -56.6946 60.1886 -61.6969 -178.2249 -57.0712 -178.9567 64.5153 178.6131 -60.1553 57.5716 -59.86 61.3717 179.0986 57.3831 178.6148 -63.6583 179.3686 59.5786 -60.7012 -58.2518 -178.0419 61.6784 57.1782 -62.6118 177.1084 -60.3401 60.1832 179.9251 178.0713 -61.4055 58.3365 61.1866 -178.2902 -58.5482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3527 LenP2D= 11723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.11D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00178 0.00323 0.00396 0.00454 0.00491 0.01256 0.03597 0.03604 0.03764 0.04839 0.04881 0.04934 0.05569 0.05589 0.05638 0.05784 0.08107 0.08279 0.08367 0.09762 0.11239 0.12019 0.12143 0.12219 0.13100 0.14356 0.14875 0.15878 0.15999 0.16015 0.16178 0.17535 0.18436 0.21204 0.21790 0.21976 0.22113 0.22997 0.27921 0.28758 0.29666 0.30036 0.30945 0.31606 0.33987 0.34027 0.34053 0.34069 0.34107 0.34184 0.34204 0.34280 0.34289 0.34428 0.35479 0.41444 0.50811 0.55392 0.94024 RFO step: Lambda=-4.80482582D-08. 1 2 0.00069271 0.00000026 0.00000018 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.51985 3.43466 3.02056 3.03527 2.81372 1.89630 2.92885 2.92257 2.09609 2.09623 2.90183 2.09011 2.09080 2.91742 2.09499 2.09503 2.09112 2.09079 2.09039 2.09035 2.08842 1.58091 1.97905 1.90367 1.87717 1.95308 2.10077 2.01007 1.83747 1.95803 1.91415 1.91574 1.90605 1.90676 1.86052 1.93925 1.91783 1.91806 1.90533 1.90722 1.87496 1.96424 1.90621 1.90641 1.91350 1.91284 1.85756 1.83006 1.91512 1.91123 1.94514 1.93879 1.92135 1.93876 1.93886 1.94196 1.87953 1.88108 1.88095 2.80448 -1.56842 0.82410 -0.30888 -2.31271 1.62619 -3.03202 -0.94107 1.16966 -3.13591 1.03676 -1.02287 1.02594 -1.08457 3.13899 -1.01256 -3.12308 1.10048 -3.13801 -1.00861 1.01648 -1.01205 1.11735 -3.14075 1.01669 -3.13710 -1.11201 -3.12349 1.08890 -1.06057 -1.00563 -3.07643 1.05728 1.04030 -1.03049 3.10322 -1.04406 1.04768 -3.13983 3.11386 -1.07758 1.01809 1.08098 -3.11046 -1.01478 0.00008 -0.00011 0.00000 0.00007 -0.00002 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 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00021 -0.00042 0.00007 0.00016 -0.00008 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00005 -0.00001 0.00002 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00015 -0.00007 -0.00009 -0.00010 -0.00007 0.00017 -0.00016 0.00012 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00006 0.00002 -0.00002 0.00000 0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00013 0.00014 -0.00010 -0.00008 -0.00005 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00021 0.00015 0.00023 -0.00016 -0.00012 -0.00020 0.00023 0.00029 0.00027 0.00051 0.00054 0.00053 0.00050 0.00052 0.00052 0.00052 0.00055 0.00054 0.00010 0.00010 0.00008 0.00013 0.00013 0.00011 0.00010 0.00009 0.00007 -0.00018 -0.00039 -0.00025 -0.00020 -0.00040 -0.00026 -0.00016 -0.00036 -0.00022 0.00036 0.00035 0.00037 0.00035 0.00034 0.00036 0.00037 0.00036 0.00038 0.00022 -0.00017 -0.00004 0.00000 -0.00006 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00006 0.00011 -0.00006 -0.00001 0.00005 0.00017 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00011 0.00017 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00021 -0.00011 -0.00014 0.00024 0.00031 0.00028 0.00039 0.00028 0.00033 -0.00012 -0.00016 -0.00019 -0.00013 -0.00017 -0.00020 -0.00013 -0.00017 -0.00020 0.00006 0.00005 0.00008 0.00005 0.00005 0.00007 0.00007 0.00006 0.00009 -0.00022 -0.00006 -0.00003 -0.00019 -0.00003 -0.00001 -0.00019 -0.00003 0.00000 0.00011 0.00012 0.00011 0.00011 0.00012 0.00011 0.00012 0.00012 0.00011 0.00043 -0.00059 0.00003 0.00016 -0.00015 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00011 -0.00015 -0.00003 0.00001 -0.00012 0.00016 -0.00011 0.00029 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00008 0.00003 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00012 0.00003 0.00007 -0.00012 -0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 0.00010 0.00008 0.00020 0.00008 0.00062 0.00056 0.00059 0.00040 0.00038 0.00035 0.00036 0.00035 0.00031 0.00040 0.00038 0.00035 0.00016 0.00015 0.00016 0.00018 0.00017 0.00018 0.00016 0.00015 0.00016 -0.00040 -0.00044 -0.00028 -0.00039 -0.00043 -0.00027 -0.00035 -0.00039 -0.00023 0.00048 0.00047 0.00048 0.00046 0.00045 0.00046 0.00049 0.00048 0.00049 3.52028 3.43406 3.02059 3.03542 2.81358 1.89629 2.92884 2.92256 2.09610 2.09624 2.90186 2.09011 2.09080 2.91742 2.09500 2.09504 2.09114 2.09082 2.09040 2.09035 2.08842 1.58103 1.97890 1.90364 1.87718 1.95296 2.10093 2.00996 1.83776 1.95806 1.91414 1.91573 1.90606 1.90675 1.86050 1.93917 1.91786 1.91806 1.90537 1.90722 1.87497 1.96422 1.90624 1.90642 1.91349 1.91284 1.85755 1.83018 1.91516 1.91130 1.94502 1.93873 1.92132 1.93874 1.93886 1.94195 1.87954 1.88109 1.88097 2.80448 -1.56838 0.82419 -0.30880 -2.31251 1.62626 -3.03140 -0.94051 1.17025 -3.13552 1.03714 -1.02252 1.02631 -1.08422 3.13930 -1.01216 -3.12269 1.10083 -3.13785 -1.00846 1.01664 -1.01187 1.11752 -3.14056 1.01685 -3.13694 -1.11184 -3.12388 1.08846 -1.06085 -1.00602 -3.07686 1.05702 1.03996 -1.03088 3.10299 -1.04359 1.04815 -3.13935 3.11432 -1.07713 1.01855 1.08147 -3.10998 -1.01430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000016 0.002497 0.000693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.865458e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 2 3 4 5 9 22 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 1.8626 1.8175 1.5984 1.6062 1.489 1.0035 1.5499 1.5466 1.1092 1.1093 1.5356 1.106 1.1064 1.5438 1.1086 1.1086 1.1066 1.1064 1.1062 1.1062 1.1051 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 7 7 7 8 8 11 6 6 6 9 9 13 6 6 6 10 10 15 2 2 2 7 7 17 8 8 8 19 19 20 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 9 22 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 90.5797 113.3911 109.0725 107.5541 111.9033 120.3653 115.1687 105.279 112.187 109.6724 109.7641 109.2084 109.2492 106.5998 111.1109 109.8835 109.8965 109.1673 109.2757 107.4271 112.5424 109.2181 109.2291 109.6356 109.5978 106.4303 104.8547 109.7286 109.5057 111.4485 111.0844 110.0853 111.0828 111.0888 111.2659 107.6892 107.7779 107.7705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 1 1 1 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 3 3 3 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 22 22 22 7 17 18 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 160.6846 -89.864 47.2172 -17.6978 -132.5082 93.1738 -173.722 -53.9193 67.0166 -179.6745 59.4018 -58.606 58.7823 -62.1414 179.8508 -58.0154 -178.9391 63.053 -179.7948 -57.7894 58.24 -57.9862 64.0192 -179.9514 58.252 -179.7426 -63.7132 -178.9625 62.3896 -60.7663 -57.6183 -176.2662 60.5779 59.605 -59.0429 177.8012 -59.8204 60.0277 -179.899 178.4108 -61.7411 58.3322 61.9357 -178.2161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.11609999999996 AuxInfo=1/0/N:10,8,6,7,9,3,4,5,2,1/E:(7,8)/CRV:7.1,8.1/rA:22SOOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s2s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634811 0.000000 1.631399 2.565997 0.000000 1.451130 2.491850 2.488578 0.000000 1.451108 2.513380 2.494525 2.515294 0.000000 5.164529 3.757194 6.319478 5.459430 5.585518 0.000000 3.949766 2.394589 4.916712 4.444765 4.527877 1.527000 0.000000 6.452601 4.917412 7.424265 6.826090 6.907840 1.528437 2.523157 0.000000 2.645526 1.420871 3.916375 3.073622 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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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74096 1.22752 0.97464 1.00738 1.20658 0.20596 1.79720 1.79790 1.80177 0.20870 0.20841 0.20689 0.71566 0.72348 0.77362 0.44425 0.38741 0.25048 1.13230 0.85937 0.93250 0.94700 0.94511 1.16442 1.35227 0.19868 0.43449 0.50034 1.13237 0.85936 0.94677 0.94485 1.17122 1.03642 1.24964 0.47419 0.28720 0.46829 1.13260 0.85895 0.96958 1.00591 1.21942 1.14097 1.02912 0.45110 0.38496 0.30978 1.13259 0.85897 0.96731 0.99954 1.21277 1.17610 1.00565 0.44199 0.40314 0.30027 1.17426 0.81426 0.72649 0.59832 0.86027 0.88776 0.92896 0.04789 0.13222 0.18416 1.17425 0.81420 0.72692 0.60322 0.85042 0.89114 0.94240 0.03701 0.12882 0.21155 1.17426 0.81428 0.72688 0.58863 0.86039 0.88807 0.92780 0.04198 0.13461 0.20154 1.17435 0.81415 0.74912 0.60906 0.75336 0.86693 0.99524 0.00958 0.10567 0.19794 1.17421 0.81434 0.72633 0.67188 0.89228 0.90717 0.92518 0.16295 0.19389 0.22715 0.51767 0.28191 0.51768 0.28693 0.51543 0.26187 0.51575 0.26737 0.51883 0.27620 0.51890 0.27813 0.51881 0.24833 0.51744 0.24068 0.51523 0.27159 0.51522 0.27100 0.51562 0.26201 0.46694 0.12046 -4.0193 2.4837 -1.1063 4.8525 -77.0573 -66.3915 -73.3485 9.3009 -4.0900 -2.6320 -4.7915 5.8743 -1.0827 9.3009 -4.0900 -2.6320 -58.0724 14.9206 2.3120 2.9537 33.2046 -13.2693 -23.5578 6.8096 -5.5523 -9.5094 -3848.7146 -233.3596 -216.4316 40.8604 -45.6064 35.8731 -7.7499 4.9522 -0.4806 -630.0242 -690.9020 -75.2071 -33.2311 -18.7248 19.3803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.11609999999996 AuxInfo=1/0/N:10,8,6,7,9,3,4,5,2,1/E:(7,8)/CRV:7.1,8.1/rA:22SOOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s2s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862626 0.000000 1.817542 2.615596 0.000000 1.598413 2.896250 2.758773 0.000000 1.606193 2.829208 2.839256 2.780367 0.000000 5.375296 3.801464 6.357187 6.163487 5.588475 0.000000 4.144109 2.397360 4.911370 5.027136 4.622696 1.549882 0.000000 6.690519 4.966552 7.436220 7.502334 6.986938 1.546555 2.569885 0.000000 2.836426 1.488958 4.007895 3.709243 3.235138 2.544515 1.535582 3.927538 0.000000 7.943566 6.321960 8.841691 8.695637 8.082826 2.570198 3.950163 1.543831 5.114708 0.000000 5.542054 4.115244 6.725303 6.065285 5.819603 1.109203 2.188591 2.179666 2.779289 2.795262 0.000000 5.488388 4.124403 6.551830 6.414636 5.376111 1.109275 2.189828 2.180249 2.774605 2.798033 1.778719 0.000000 4.410445 2.598593 5.015395 5.057102 5.214529 2.188951 1.106038 2.813672 2.167165 4.249519 2.538691 3.104536 0.000000 4.349886 2.617448 4.782814 5.479712 4.722538 2.189391 1.106404 2.807712 2.168837 4.247822 3.104135 2.546524 1.783379 0.000000 6.862307 5.066569 7.505085 7.529234 7.396033 2.179360 2.790635 1.108621 4.216158 2.182367 2.532659 3.093666 2.578408 3.124063 0.000000 6.822018 5.077260 7.354094 7.815590 7.055250 2.179519 2.794406 1.108643 4.215256 2.181896 3.093353 2.531407 3.139490 2.575744 1.775784 0.000000 2.984249 2.133979 4.236927 4.072066 2.792772 2.830760 2.196636 4.262975 1.106572 5.291740 3.174109 2.605483 3.099212 2.521906 4.792674 4.438825 0.000000 3.095460 2.131018 4.526296 3.493722 3.587965 2.812034 2.191921 4.251444 1.106400 5.272708 2.589464 3.141652 2.524397 3.097709 4.437907 4.782109 1.813705 0.000000 8.060793 6.559181 9.020104 8.915561 7.978947 2.836854 4.277636 2.199021 5.272967 1.106189 3.157962 2.611212 4.816515 4.474659 3.109033 2.548446 5.216377 5.495614 0.000000 8.097322 6.552694 9.146092 8.666480 8.285991 2.838562 4.276651 2.199078 5.275855 1.106164 2.610157 3.164369 4.470073 4.814171 2.547816 3.108698 5.524701 5.199552 1.786298 0.000000 8.857182 7.161934 9.629855 9.628162 9.052430 3.533040 4.764758 2.200544 6.054200 1.105144 3.811420 3.812801 4.936051 4.931311 2.528089 2.526322 6.275304 6.260363 1.786483 1.786379 0.000000 2.296014 2.320407 1.003479 3.439131 3.241330 5.847912 4.354734 6.788725 3.725003 8.239933 6.341662 6.081271 4.445558 4.065225 6.844298 6.608262 4.008201 4.422577 8.442676 8.631243 8.961767 0.000000 3.0940128 0.3255508 0.3201021 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= 129 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3480 LenP2D= 11443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.43D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -895.143982921354 -895.119605863827 0.024377057528 -895.516008677042 -0.396402813215 -894.326229423482 1.189779253560 -895.631522572966 -1.305293149484 -895.724139107782 -0.092616534816 -895.736940514987 -0.012801407205 -895.740569575254 -0.003629060268 -895.740704185885 -0.000134610630 -895.740716334478 -0.000012148593 -895.740717437774 -0.000001103296 -895.740802078978 -0.000084641204 -895.740802145983 -0.000000067004 -895.740802096596 0.000000049387 -895.740802194358 -0.000000097762 -895.740802196052 -0.000000001694 -895.740802196119 -0.000000000067 -895.740802196200 -0.000000000081 -895.740802196196 0.000000000004 -895.740802196 19 8.941894262213e+02 -3.472509245301e+03 1.001825265884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58129725e+00 9.77155164e-01 -4.35270390e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015382258 0.039828201 0.006685384 -0.038785464 0.073909019 -0.003200922 0.034238403 0.062275141 0.014774224 0.022662670 -0.082883252 0.135471149 0.027338458 -0.070756678 -0.149558260 0.003039812 0.003948485 -0.000539132 0.008092307 0.005220311 -0.000476123 0.000045499 -0.003190131 0.000249633 -0.025898749 -0.022323127 0.001813753 -0.005670676 0.001080277 0.000110089 -0.000970535 -0.005028046 0.005922691 -0.000897181 -0.005506741 -0.005603251 0.000412812 0.002699192 0.005923646 -0.000122895 0.002538239 -0.006151032 0.001205892 0.005635129 0.005353548 0.001684508 0.005349503 -0.005630027 -0.001422994 -0.005910800 -0.006907478 -0.000343301 -0.005122999 0.006701435 -0.000875046 -0.004949135 -0.005219347 -0.001249791 -0.004756125 0.005421773 -0.007436090 0.002080053 -0.000194200 0.000334617 0.005863484 -0.004947555 0.149558260 0.032571840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.815149970397 -895.815166305299 -0.000016334901 -895.815159132690 0.000007172608 -895.815166446062 -0.000007313371 -895.815166737766 -0.000000291704 -895.815166792422 -0.000000054656 -895.815166797478 -0.000000005056 -895.815166797586 -0.000000000108 -895.815166797640 -0.000000000054 -895.815166797636 0.000000000004 -895.815166798 10 8.924400615366e+02 -3.396887195266e+03 9.656101750074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 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 -88.354002 -18.833781 -18.830096 -18.817192 -18.816458 -9.976358 -9.921423 -9.913289 -9.906400 -9.892707 -7.942876 -5.962328 -5.961926 -5.960367 -1.045113 -0.953072 -0.947910 -0.933007 -0.747211 -0.700492 -0.654653 -0.612065 -0.559258 -0.537322 -0.518487 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74114 1.22725 0.97842 1.00512 1.20628 0.43354 1.79619 1.79487 1.79661 0.20981 0.20949 0.20791 0.67801 0.66705 0.70674 0.47516 0.39609 0.27074 1.13271 0.85903 0.96658 0.96172 0.89692 1.06432 1.34182 0.27818 0.42662 0.51271 1.13265 0.85914 0.96941 0.96080 1.09151 0.93405 1.31508 0.43609 0.30374 0.54070 1.13292 0.85877 0.99281 1.01029 1.12654 1.20096 0.91796 0.43655 0.45016 0.32257 1.13291 0.85880 0.98971 1.01148 1.19570 1.08160 0.97039 0.47920 0.39998 0.35193 1.17432 0.81427 0.72555 0.61631 0.84595 0.88087 0.92263 0.04943 0.13532 0.18154 1.17429 0.81421 0.72715 0.62026 0.83635 0.88444 0.94005 0.04108 0.12576 0.20966 1.17431 0.81430 0.72544 0.60698 0.84831 0.88037 0.92134 0.04351 0.13791 0.19410 1.17446 0.81414 0.74940 0.63015 0.74098 0.85309 0.97786 0.01891 0.10171 0.22041 1.17426 0.81437 0.72473 0.68671 0.88123 0.90129 0.91870 0.16206 0.19813 0.22682 0.51268 0.29250 0.51267 0.29258 0.51116 0.26536 0.51150 0.27249 0.51365 0.28647 0.51375 0.28722 0.51138 0.24848 0.51376 0.25946 0.51053 0.27761 0.51053 0.27735 0.51078 0.26754 0.46801 0.13166 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 S O O O O C C C C C H H H H H H H H H H H H 1.199590 -0.440615 -0.543171 -0.449538 -0.471705 -0.346204 -0.373265 -0.346567 -0.281104 -0.688306 0.194816 0.194748 0.223481 0.216012 0.199886 0.199028 0.240140 0.226779 0.211865 0.212120 0.221681 0.400331 0.00000 -2.12915775e+00 5.36412954e-01 -2.69979959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4118 1.3634 -0.6862 5.6229 -83.6894 -68.1327 -72.9258 4.1440 -2.5522 -2.7225 -8.7735 6.7833 1.9902 4.1440 -2.5522 -2.7225 -113.5949 17.7317 -4.0532 -14.0015 11.8517 -8.9484 -29.0660 7.0147 -2.4998 -4.7149 -4186.1056 -283.1859 -235.4017 -10.2860 -51.8814 49.5505 -12.8382 -26.1389 -1.2830 -730.4758 -743.8601 -86.1837 -6.9084 -11.4487 26.1881 0 -895.8151668 5.475E-9 2.93E-5 -6.5228549,5.0431932,1.4796617,3.0809358,-1.8975007,-2.0241366 C01 [X(C5H12O4S1)] -2.1291577 0.536413 -0.26998 @ 0.000126980 0.000091607 0.000018936 -0.000084979 0.000013015 0.000017512 -0.000050558 -0.000115158 0.000001416 -0.000012844 0.000008851 0.000011478 0.000001167 -0.000042415 -0.000060603 0.000001700 0.000004912 0.000001519 -0.000005373 0.000001423 -0.000005766 0.000000063 -0.000001941 -0.000003253 0.000021657 0.000018311 0.000006886 0.000000337 0.000006587 0.000005718 -0.000000579 0.000003926 0.000008774 -0.000000991 -0.000005518 0.000004876 -0.000000004 0.000005985 -0.000004807 0.000002492 -0.000004166 -0.000006731 0.000001492 0.000009571 -0.000002288 -0.000000770 0.000000794 -0.000005740 -0.000004690 -0.000011626 0.000002209 -0.000004526 0.000003215 0.000009997 -0.000000252 -0.000003931 0.000006820 -0.000000651 0.000009290 0.000010641 0.000001019 0.000006267 -0.000000238 0.000009310 0.000001000 -0.000017356 156.11609999999996 AuxInfo=1/0/N:10,8,6,7,9,3,4,5,2,1/E:(7,8)/CRV:7.1,8.1/rA:22SOOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s2s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000068398 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H12O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.11609999999996 0 1 AuxInfo=1/0/N:10,8,6,7,9,3,4,5,2,1/E:(7,8)/CRV:7.1,8.1/rA:22SOOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s2s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1806.inp" -scrdir="/scratch/" chk=000068398-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 000068398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000130 0.000031 0.048241 0.016037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123637e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.0218107857 132 300 132 45 45 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 22 22 22 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 0 156.11609999999996 AuxInfo=1/0/N:10,8,6,7,9,3,4,5,2,1/E:(7,8)/CRV:7.1,8.1/rA:22SOOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s2s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862625 0.000000 1.817542 2.615596 0.000000 1.598413 2.896249 2.758773 0.000000 1.606193 2.829208 2.839256 2.780367 0.000000 5.375296 3.801465 6.357187 6.163487 5.588475 0.000000 4.144108 2.397360 4.911370 5.027136 4.622695 1.549882 0.000000 6.690519 4.966553 7.436220 7.502334 6.986939 1.546556 2.569886 0.000000 2.836426 1.488958 4.007895 3.709243 3.235138 2.544515 1.535581 3.927538 0.000000 7.943565 6.321960 8.841691 8.695636 8.082826 2.570198 3.950163 1.543831 5.114708 0.000000 5.542054 4.115244 6.725304 6.065285 5.819603 1.109202 2.188592 2.179666 2.779289 2.795262 0.000000 5.488388 4.124403 6.551830 6.414636 5.376112 1.109275 2.189828 2.180248 2.774605 2.798032 1.778719 0.000000 4.410446 2.598593 5.015395 5.057102 5.214529 2.188951 1.106038 2.813671 2.167165 4.249518 2.538691 3.104535 0.000000 4.349886 2.617449 4.782815 5.479712 4.722538 2.189391 1.106404 2.807712 2.168836 4.247821 3.104135 2.546523 1.783379 0.000000 6.862307 5.066569 7.505086 7.529234 7.396033 2.179360 2.790636 1.108622 4.216158 2.182368 2.532660 3.093666 2.578408 3.124063 0.000000 6.822018 5.077260 7.354094 7.815590 7.055249 2.179518 2.794405 1.108642 4.215255 2.181895 3.093352 2.531406 3.139489 2.575744 1.775784 0.000000 2.984248 2.133979 4.236927 4.072065 2.792771 2.830760 2.196636 4.262975 1.106572 5.291740 3.174109 2.605484 3.099212 2.521905 4.792674 4.438825 0.000000 3.095460 2.131018 4.526296 3.493721 3.587965 2.812035 2.191921 4.251445 1.106400 5.272708 2.589465 3.141652 2.524398 3.097709 4.437908 4.782109 1.813704 0.000000 8.060793 6.559181 9.020104 8.915561 7.978947 2.836853 4.277635 2.199021 5.272967 1.106189 3.157961 2.611211 4.816514 4.474658 3.109033 2.548446 5.216377 5.495614 0.000000 8.097323 6.552694 9.146092 8.666481 8.285992 2.838562 4.276652 2.199078 5.275855 1.106165 2.610157 3.164370 4.470073 4.814170 2.547816 3.108698 5.524702 5.199553 1.786299 0.000000 8.857182 7.161934 9.629855 9.628162 9.052430 3.533040 4.764759 2.200544 6.054201 1.105144 3.811420 3.812801 4.936051 4.931311 2.528090 2.526322 6.275305 6.260363 1.786483 1.786379 0.000000 2.296013 2.320407 1.003479 3.439131 3.241329 5.847912 4.354733 6.788725 3.725002 8.239932 6.341662 6.081271 4.445558 4.065225 6.844298 6.608262 4.008200 4.422577 8.442676 8.631242 8.961767 0.000000 C5H12O4S 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 0 156.11609999999996 AuxInfo=1/0/N:10,8,6,7,9,3,4,5,2,1/E:(7,8)/CRV:7.1,8.1/rA:22SOOO1O1CCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s2s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.0940132 0.3255508 0.3201021 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= 3916 NPrTT= 19160 LenC2= 3480 LenP2D= 11443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.43D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -895.181740374101 -895.381251578243 -0.199511204142 -895.129926828335 0.251324749908 -894.276677309256 0.853249519080 -894.276719825787 -0.000042516531 -894.836495964011 -0.559776138224 -894.798600367536 0.037895596475 -890.958008372241 3.840591995295 -895.519712829277 -4.561704457036 -895.425540635811 0.094172193466 -895.388147427661 0.037393208150 -895.808409292485 -0.420261864824 -895.805105979538 0.003303312947 -895.814468030508 -0.009362050970 -895.815056363221 -0.000588332713 -895.815162777318 -0.000106414097 -895.815166878513 -0.000004101194 -895.815167180728 -0.000000302215 -895.815167199902 -0.000000019174 -895.815167200763 -0.000000000861 -895.815167200822 -0.000000000060 -895.815167200824 -0.000000000001 -895.815167201 22 8.924400867942e+02 -3.396887294598e+03 9.656102298168e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713839. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.67D-15 1.45D-09 XBig12= 2.76D+02 1.27D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.67D-15 1.45D-09 XBig12= 2.22D+02 4.03D+00. 66 vectors produced by pass 2 Test12= 5.67D-15 1.45D-09 XBig12= 1.07D+00 2.04D-01. 66 vectors produced by pass 3 Test12= 5.67D-15 1.45D-09 XBig12= 6.07D-04 4.10D-03. 36 vectors produced by pass 4 Test12= 5.67D-15 1.45D-09 XBig12= 7.02D-08 2.82D-05. 5 vectors produced by pass 5 Test12= 5.67D-15 1.45D-09 XBig12= 3.89D-12 3.16D-07. 3 vectors produced by pass 6 Test12= 5.67D-15 1.45D-09 XBig12= 6.35D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 308 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.739 -0.869 85.993 2.510 -0.749 80.552 229.646 -14.474 191.443 14.924 6.218 198.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT555.800S Sun Jun 4 04:51:17 2017 -88.35400 -18.83378 -18.83010 -18.81719 -18.81646 -9.97636 -9.92142 -9.91329 -9.90640 -9.89271 -7.94287 -5.96233 -5.96192 -5.96037 -1.04511 -0.95307 -0.94791 -0.93301 -0.74721 -0.70049 -0.65465 -0.61207 -0.55926 -0.53732 -0.51849 -0.48251 -0.46098 -0.44433 -0.41711 -0.41178 -0.39293 -0.37851 -0.36800 -0.36472 -0.33966 -0.31984 -0.31608 -0.30883 -0.30517 -0.30386 -0.29527 -0.28995 -0.28809 -0.27508 -0.26781 -0.16320 -0.11136 -0.04417 0.01362 0.02657 0.05955 0.07332 0.07730 0.09199 0.11869 0.12820 0.13488 0.14757 0.16007 0.16426 0.16941 0.17608 0.18492 0.20391 0.22352 0.22642 0.23135 0.26292 0.27232 0.28330 0.28901 0.29408 0.32323 0.33692 0.34842 0.38249 0.41256 0.41908 0.42754 0.45672 0.46187 0.47930 0.48518 0.51649 0.56682 0.57121 0.59023 0.60986 0.63938 0.68097 0.70808 0.72619 0.73371 0.74729 0.78723 0.82677 0.83759 0.85177 0.89669 0.93055 0.95232 0.97134 0.98038 0.99156 1.02095 1.06679 1.07146 1.11914 1.12046 1.13248 1.14517 1.17964 1.25569 1.30106 1.35184 1.39985 1.44534 1.70192 4.98295 4.98642 5.02769 7.08031 22.45242 22.54120 22.59535 22.63259 22.64917 41.33726 41.36628 41.37767 41.47811 191.27655 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 S O O O O C C C C C H H H H H H H H H H H H 1.199592 -0.440619 -0.543172 -0.449538 -0.471710 -0.346212 -0.373272 -0.346567 -0.281092 -0.688317 0.194819 0.194753 0.223484 0.216014 0.199888 0.199029 0.240139 0.226776 0.211869 0.212123 0.221682 0.400330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O O C C C C C 1.199592 -0.440619 -0.142841 -0.449538 -0.471710 0.043360 0.066226 0.052351 0.185823 -0.042643 0.00000 -2.13674703e+00 5.16100391e-01 -2.48801236e-01 1.44738678e+02 -8.68885294e-01 8.59934197e+01 2.50964260e+00 -7.48677304e-01 8.05517204e+01 -9.0779 -1.5280 -0.0005 0.0019 0.0021 9.1988 26.1209 48.5137 60.0559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8600 47.3961 59.9544 71.5813 106.0675 118.3919 134.2520 157.1151 193.0528 222.7445 227.7235 278.2787 320.7142 331.1650 356.7236 406.6875 438.1663 563.5344 575.9559 735.6665 776.3312 857.7766 867.0245 876.1891 916.1195 973.5873 992.7412 1010.1740 1052.3473 1070.0482 1105.7323 1116.9123 1148.9519 1200.6194 1253.8290 1258.0908 1280.3475 1292.5907 1317.6653 1348.8008 1358.5932 1390.4115 1467.5466 1469.0449 1476.2958 1476.6118 1484.7111 1491.5030 2965.8013 2975.8910 2976.1625 2988.7050 3002.7308 3007.3282 3032.5349 3051.5403 3072.3773 3076.9372 3079.9553 3459.5638 5.9673 1.9001 4.5400 3.7194 1.7520 2.2118 2.3893 3.2255 4.7477 1.1871 3.4685 2.3906 10.2568 7.2299 7.7561 3.9398 4.7356 8.1600 16.1669 1.0712 1.1049 1.1853 9.6363 2.9071 3.2159 1.1642 10.3093 4.0702 2.8161 2.6972 1.3600 2.0569 1.3989 1.4628 1.2735 1.2341 1.0819 1.0977 1.3252 1.5507 1.2979 1.2114 1.0708 1.0694 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