Gaussian 09 GINC-KIMIK2030 CBGUSER 000142165 EM64L-G09RevD.01 17-Jul-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 174.13449999999995 0 1 AuxInfo=1/0/N:9,14,12,13,8,10,11,5,7,6,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s5s7;s2;s6;s6;s10;s11;s12s13;s5;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18257.inp" -scrdir="/scratch/" chk=000142165.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 000142165 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 4 3 7 9 4 5 6 8 15 10 11 8 16 17 18 19 20 12 21 13 22 14 23 14 24 25 1.2425 1.344 1.3706 1.4464 1.4788 1.3489 1.4542 1.4168 1.081 1.3949 1.3948 1.3774 1.0819 1.0809 1.0927 1.0931 1.093 1.3949 1.0854 1.3949 1.0868 1.3948 1.0862 1.3949 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 7 2 2 4 1 1 3 3 3 8 4 4 10 2 2 8 5 5 7 2 2 2 18 18 19 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 4 5 5 3 6 6 8 15 15 10 11 11 8 16 16 7 17 17 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 107.905 127.5148 124.5802 122.9425 111.1093 125.9481 121.3707 117.4998 121.1245 105.776 127.3194 126.9046 120.0093 119.9851 120.0056 107.8359 121.364 130.8001 107.3737 126.9951 125.6312 108.3621 109.5725 108.5915 109.8901 110.7789 109.6148 120.0002 122.6285 117.3712 119.9942 121.7076 118.2982 119.9942 120.0338 119.9719 119.9997 120.0243 119.976 120.0061 120.0013 119.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 7 7 9 9 3 3 9 9 3 3 3 7 7 7 2 2 5 5 2 2 4 4 1 1 3 3 3 3 15 15 4 4 11 11 4 4 10 10 2 2 16 16 6 6 21 21 6 6 22 22 10 10 23 23 11 11 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 7 7 7 7 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 4 5 8 16 8 16 18 19 20 18 19 20 1 6 1 6 8 15 8 15 10 11 10 11 7 17 7 17 12 21 12 21 13 22 13 22 5 17 5 17 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 -179.9731 -0.0407 0.0949 -179.9727 0.0496 -179.9192 179.9841 0.0152 66.6959 -173.4057 -53.7035 -113.2255 6.6729 126.3751 90.7576 -90.0741 -89.1644 90.0039 0.0153 -179.9902 179.9452 -0.0603 179.9932 0.0042 0.7938 -179.1952 0.0157 179.9754 -179.9788 -0.0192 -179.9834 0.1133 0.0056 -179.8977 179.9929 -0.0162 0.0039 179.9948 -0.0401 179.9996 179.9247 -0.0356 -0.0056 -179.9805 179.9027 -0.0723 -0.0133 179.9956 179.9954 0.0043 -0.0039 -179.9902 179.9711 -0.0153 0.0133 179.9997 -179.9956 -0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5334 LenP2D= 18482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.67D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00512 0.00753 0.01503 0.01872 0.01948 0.02076 0.02147 0.02154 0.02156 0.02157 0.02158 0.02162 0.02191 0.02238 0.02335 0.02645 0.03054 0.04303 0.04881 0.07564 0.07706 0.12470 0.15722 0.15936 0.15995 0.15998 0.15999 0.16005 0.16018 0.16042 0.16064 0.16198 0.21718 0.21987 0.22033 0.23282 0.23660 0.24262 0.24614 0.25692 0.29577 0.31090 0.34256 0.34458 0.34597 0.35071 0.35253 0.35258 0.35268 0.35458 0.35728 0.35864 0.35947 0.36846 0.38898 0.39874 0.40693 0.42225 0.43037 0.45081 0.46312 0.46488 0.46680 0.47289 0.48696 0.52938 0.55671 0.83952 RFO step: Lambda=-3.18581581D-07. 1 2 3 0.00209088 0.00000509 0.00000000 0.00000483 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.42337 2.67251 2.61514 2.78723 2.77312 2.68692 2.84698 2.68779 2.05605 2.68478 2.68521 2.66364 2.05787 2.05661 2.08114 2.08407 2.08002 2.66943 2.06874 2.66277 2.06930 2.67201 2.07060 2.67645 2.07040 2.07094 1.90033 2.21508 2.16761 2.14029 1.86584 2.27271 2.12166 2.08251 2.07890 1.88718 2.18187 2.21288 2.14808 2.05432 2.07880 1.90415 2.11051 2.26851 1.86716 2.22073 2.19526 1.92943 1.89163 1.93188 1.91142 1.87626 1.92337 2.09927 2.09185 2.09139 2.10393 2.06357 2.11566 2.09811 2.09031 2.09473 2.09521 2.09353 2.09443 2.09071 2.09598 2.09644 -3.06306 -0.01218 0.09776 -3.13454 0.01491 -3.12199 3.13791 0.00101 0.88144 2.97644 -1.19557 -2.23816 -0.14316 1.96802 0.26345 -2.89445 -2.76439 0.36089 0.00492 -3.08561 3.04644 -0.04409 -2.57339 0.49981 0.58414 -2.62584 0.00394 -3.13037 3.09330 -0.04100 3.08779 -0.01402 0.01550 -3.08631 -3.10333 0.03003 -0.02733 3.10603 -0.01160 3.12284 3.12474 -0.02401 0.00590 -3.12652 3.10772 -0.02470 0.01769 -3.12880 -3.11542 0.02127 -0.01576 3.13683 3.11663 -0.01396 0.00400 3.13459 -3.13268 -0.00209 -0.00018 -0.00012 0.00002 -0.00005 0.00002 -0.00005 0.00006 0.00003 0.00000 0.00003 -0.00005 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00013 0.00013 -0.00017 0.00005 0.00012 -0.00009 0.00002 0.00007 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 -0.00012 -0.00014 -0.00008 -0.00006 -0.00004 -0.00007 -0.00002 -0.00001 0.00002 0.00004 -0.00006 0.00003 0.00000 0.00000 -0.00006 0.00004 -0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00040 0.00041 -0.00040 0.00009 0.00030 -0.00010 -0.00007 0.00018 -0.00007 -0.00015 0.00022 0.00001 -0.00014 0.00008 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00007 0.00004 0.00025 0.00005 -0.00015 -0.00012 -0.00007 -0.00013 0.00020 -0.00002 0.00007 -0.00005 -0.00001 0.00002 -0.00001 -0.00004 0.00009 -0.00005 0.00006 0.00001 -0.00007 0.00039 0.00037 0.00006 0.00004 -0.00031 -0.00056 0.00001 -0.00024 -0.00531 -0.00526 -0.00524 -0.00569 -0.00564 -0.00561 -0.00171 -0.00162 -0.00167 -0.00157 -0.00030 -0.00030 -0.00037 -0.00037 0.00172 0.00094 0.00163 0.00084 0.00012 0.00039 0.00010 0.00037 -0.00079 -0.00089 0.00001 -0.00009 0.00057 0.00065 -0.00019 -0.00011 0.00011 -0.00015 0.00039 0.00013 0.00008 0.00027 0.00017 0.00036 0.00027 0.00025 0.00019 0.00016 0.00001 0.00011 -0.00018 -0.00008 -0.00018 -0.00029 -0.00016 -0.00026 -0.00012 0.00002 0.00008 -0.00009 0.00013 -0.00005 0.00016 0.00005 -0.00001 0.00003 -0.00006 -0.00006 0.00000 0.00001 -0.00004 0.00001 0.00011 -0.00005 0.00000 0.00006 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00010 -0.00006 -0.00005 0.00002 0.00003 -0.00008 0.00008 0.00000 0.00000 0.00007 -0.00007 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00002 0.00006 -0.00004 0.00006 -0.00002 0.00010 -0.00015 0.00001 -0.00004 0.00003 -0.00003 0.00009 -0.00006 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00012 0.00002 -0.00017 -0.00028 -0.00001 -0.00018 0.00028 0.00011 -0.00091 -0.00093 -0.00110 -0.00125 -0.00127 -0.00145 0.00030 0.00006 0.00043 0.00019 -0.00002 -0.00007 -0.00014 -0.00019 -0.00087 -0.00068 -0.00064 -0.00044 0.00001 -0.00026 0.00006 -0.00021 0.00015 0.00025 -0.00005 0.00005 -0.00005 -0.00002 0.00014 0.00017 0.00000 0.00027 0.00019 0.00046 -0.00004 -0.00008 -0.00014 -0.00018 -0.00012 -0.00008 -0.00016 -0.00012 0.00005 0.00011 0.00009 0.00015 0.00003 -0.00003 -0.00001 -0.00007 -0.00024 -0.00013 0.00000 -0.00016 0.00009 -0.00012 0.00014 0.00004 0.00000 0.00006 -0.00013 -0.00003 0.00000 0.00000 -0.00010 0.00005 0.00010 -0.00004 -0.00004 0.00005 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00004 -0.00030 0.00035 -0.00045 0.00011 0.00033 -0.00018 0.00000 0.00017 -0.00007 -0.00008 0.00015 -0.00002 -0.00011 0.00010 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00005 -0.00002 0.00000 0.00031 0.00003 -0.00006 -0.00027 -0.00006 -0.00017 0.00023 -0.00005 0.00016 -0.00011 -0.00002 0.00004 -0.00003 -0.00002 0.00006 -0.00004 0.00005 0.00000 -0.00005 0.00052 0.00039 -0.00012 -0.00024 -0.00032 -0.00074 0.00028 -0.00014 -0.00622 -0.00619 -0.00634 -0.00694 -0.00691 -0.00706 -0.00142 -0.00156 -0.00124 -0.00138 -0.00032 -0.00036 -0.00051 -0.00056 0.00085 0.00026 0.00099 0.00040 0.00013 0.00013 0.00017 0.00017 -0.00065 -0.00064 -0.00004 -0.00004 0.00052 0.00063 -0.00005 0.00006 0.00011 0.00012 0.00058 0.00059 0.00004 0.00019 0.00003 0.00018 0.00015 0.00017 0.00003 0.00005 0.00006 0.00022 -0.00009 0.00007 -0.00015 -0.00031 -0.00017 -0.00033 2.42314 2.67238 2.61514 2.78707 2.77322 2.68680 2.84712 2.68784 2.05606 2.68485 2.68508 2.66361 2.05788 2.05661 2.08104 2.08413 2.08012 2.66939 2.06869 2.66282 2.06931 2.67202 2.07061 2.67642 2.07040 2.07095 1.90029 2.21478 2.16795 2.13984 1.86595 2.27303 2.12148 2.08252 2.07908 1.88711 2.18178 2.21303 2.14806 2.05420 2.07890 1.90415 2.11050 2.26853 1.86717 2.22078 2.19522 1.92941 1.89163 1.93219 1.91145 1.87621 1.92310 2.09920 2.09168 2.09162 2.10389 2.06373 2.11554 2.09810 2.09035 2.09470 2.09519 2.09360 2.09439 2.09076 2.09598 2.09639 -3.06254 -0.01179 0.09765 -3.13478 0.01459 -3.12273 3.13820 0.00088 0.87522 2.97024 -1.20191 -2.24509 -0.15007 1.96097 0.26204 -2.89601 -2.76562 0.35951 0.00460 -3.08597 3.04593 -0.04464 -2.57254 0.50007 0.58513 -2.62544 0.00407 -3.13024 3.09347 -0.04083 3.08714 -0.01466 0.01546 -3.08635 -3.10282 0.03066 -0.02738 3.10610 -0.01149 3.12295 3.12532 -0.02342 0.00594 -3.12633 3.10774 -0.02452 0.01784 -3.12864 -3.11539 0.02132 -0.01570 3.13705 3.11654 -0.01389 0.00385 3.13428 -3.13285 -0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000037 0.009237 0.002091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.229870e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 4 3 7 9 4 5 6 8 15 10 11 8 16 17 18 19 20 12 21 13 22 14 23 14 24 25 1.2824 1.4142 1.3839 1.4749 1.4675 1.4219 1.5066 1.4223 1.088 1.4207 1.421 1.4095 1.089 1.0883 1.1013 1.1028 1.1007 1.4126 1.0947 1.4091 1.095 1.414 1.0957 1.4163 1.0956 1.0959 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 7 2 2 4 1 1 3 3 3 8 4 4 10 2 2 8 5 5 7 2 2 2 18 18 19 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 4 5 5 3 6 6 8 15 15 10 11 11 8 16 16 7 17 17 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 108.8811 126.9145 124.1947 122.6298 106.9047 130.2164 121.5619 119.3192 119.1124 108.1272 125.0117 126.7884 123.0758 117.7036 119.1067 109.0998 120.9232 129.9763 106.9806 127.2387 125.7793 110.548 108.3825 110.6886 109.5163 107.5019 110.2012 120.2791 119.854 119.8278 120.5464 118.2336 121.2183 120.2131 119.7658 120.019 120.0466 119.9507 120.0021 119.7891 120.0908 120.1171 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 7 7 9 9 3 3 9 9 3 3 3 7 7 7 2 2 5 5 2 2 4 4 1 1 3 3 3 3 15 15 4 4 11 11 4 4 10 10 2 2 16 16 6 6 21 21 6 6 22 22 10 10 23 23 11 11 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 7 7 7 7 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 4 5 8 16 8 16 18 19 20 18 19 20 1 6 1 6 8 15 8 15 10 11 10 11 7 17 7 17 12 21 12 21 13 22 13 22 5 17 5 17 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 -175.5004 -0.6978 5.6015 -179.5959 0.8543 -178.8769 179.7892 0.058 50.5026 170.5372 -68.501 -128.2369 -8.2023 112.7595 15.0948 -165.8397 -158.3878 20.6777 0.2819 -176.7923 174.5481 -2.5261 -147.4444 28.6372 33.4688 -150.4496 0.2255 -179.3568 177.2332 -2.3491 176.9172 -0.8032 0.8879 -176.8324 -177.8079 1.7204 -1.5656 177.9626 -0.6648 178.9253 179.0343 -1.3756 0.338 -179.1361 178.059 -1.4152 1.0137 -179.2673 -178.5003 1.2187 -0.9031 179.7271 178.5697 -0.8001 0.2294 179.599 -179.4894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,8,10,11,5,7,6,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s5s7;s2;s6;s6;s10;s11;s12s13;s5;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.254012 0.000000 2.375628 1.343995 0.000000 1.242529 2.480844 1.478759 0.000000 3.285721 2.220776 1.348942 2.519609 0.000000 2.308080 3.405109 2.554317 1.454204 3.446292 0.000000 4.383564 1.370599 2.194885 3.616703 2.251658 4.528912 0.000000 4.416819 2.220876 2.205924 3.650755 1.416778 4.567160 1.377411 0.000000 3.610208 1.446370 2.503171 3.030382 3.624177 3.727693 2.494149 3.618021 0.000000 3.572804 3.543980 2.916834 2.467668 3.581993 1.394875 4.439133 4.473102 3.932719 0.000000 2.727073 4.665617 3.823783 2.467289 4.705858 1.394783 5.862050 5.903592 4.771361 2.415983 0.000000 4.723733 4.868256 4.311559 3.746728 4.904484 2.416040 5.723238 5.757915 5.090102 1.394926 2.789851 0.000000 4.121323 5.736491 4.970170 3.746429 5.776548 2.415902 6.885678 6.928007 5.762588 2.789686 1.394942 2.415981 0.000000 4.941938 5.820011 5.165823 4.243841 5.858459 2.789637 6.826965 6.866327 5.897350 2.415889 2.416040 1.394783 1.394865 0.000000 3.518460 3.264814 2.180936 2.892192 1.081048 3.663781 3.299209 2.239495 4.624167 3.850813 4.773720 5.059683 5.793146 5.913112 0.000000 5.302114 2.143056 3.218694 4.576055 3.316779 5.435820 1.081921 2.239495 2.767521 5.259507 6.753602 6.468550 7.732398 7.609504 4.341472 0.000000 5.392686 3.264439 3.255141 4.663044 2.240235 5.535380 2.190964 1.080905 4.614200 5.346664 6.866360 6.560605 7.848681 7.716696 2.716363 2.714712 0.000000 3.848686 2.069254 2.853839 3.095414 4.026855 3.341961 3.141526 4.161885 1.092727 3.328439 4.324614 4.303901 5.113307 5.104562 4.953684 3.436799 5.162465 0.000000 4.627442 2.084739 3.361671 4.087421 4.282276 4.794024 2.595361 3.922141 1.093099 4.867187 5.849480 5.969305 6.793962 6.845857 5.341652 2.414557 4.781308 1.789320 0.000000 3.126694 2.072341 2.780536 2.931104 3.996284 3.786097 3.217474 4.201629 1.092978 4.344564 4.606814 5.505126 5.714240 6.098690 4.903208 3.563363 5.221310 1.798905 1.786504 0.000000 3.959460 3.016577 2.581645 2.729344 3.050497 2.180952 3.659183 3.686243 3.607328 1.085432 3.416512 2.125137 3.874296 3.381067 3.465405 4.430168 4.496344 3.093173 4.405624 4.247763 0.000000 2.451959 5.051029 4.187056 2.713523 5.089357 2.172556 6.289824 6.331605 5.100219 3.412058 1.086809 3.876313 2.136446 3.389153 5.116164 7.189956 7.305617 4.814988 6.179559 4.705597 4.336853 0.000000 5.684937 5.354097 4.934456 4.620200 5.386380 3.400579 6.028697 6.058803 5.598725 2.154604 3.876037 1.086187 3.400094 2.153818 5.559817 6.677637 6.757323 4.760844 6.355878 6.168912 2.437720 4.962466 0.000000 4.779306 6.711317 5.934663 4.619725 6.751092 3.400365 7.900149 7.943990 6.657849 3.875846 2.154495 3.400083 1.086160 2.153912 6.713135 8.747055 8.869530 6.018593 7.688828 6.498427 4.960381 2.453690 4.296736 0.000000 6.005590 6.837871 6.224601 5.329999 6.875389 3.875795 7.808879 7.848078 6.864344 3.400220 3.400287 2.154107 2.154087 1.086158 6.896586 8.553108 8.661036 6.005228 7.770094 7.092512 4.270937 4.281355 2.480517 2.480507 0.000000 1.4524185 0.4487200 0.4201594 -9.91716 -9.91576 -9.91522 -9.91434 -9.91420 -9.91257 -9.91104 -9.87877 -9.87846 -0.96586 -0.92717 -0.80052 -0.74747 -0.71425 -0.69350 -0.67653 -0.63563 -0.59362 -0.56214 -0.53402 -0.53126 -0.49608 -0.48870 -0.44592 -0.43047 -0.42226 -0.41001 -0.39985 -0.39043 -0.38691 -0.38411 -0.37060 -0.36280 -0.34160 -0.33814 -0.33498 -0.32197 -0.31976 -0.31080 -0.24427 -0.24037 -0.20958 -0.20596 -0.18489 -0.09945 -0.04751 -0.00566 0.00695 0.04523 0.08084 0.08618 0.09607 0.10657 0.11625 0.12605 0.13175 0.13414 0.14862 0.15022 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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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13250 0.85916 0.97582 0.86074 1.36648 1.07778 0.93507 0.44369 0.20040 0.33899 1.15910 0.83104 0.83387 0.65568 1.03858 1.10078 0.99201 0.14997 0.31466 0.03955 1.17411 0.81396 0.75378 0.27339 0.90150 0.90589 0.87389 -0.05781 0.14383 -0.08610 1.17450 0.81362 0.79250 0.34615 0.95692 0.87742 0.68477 0.08365 0.08390 0.19607 1.17424 0.81414 0.74432 0.51992 0.88256 0.84958 0.94567 0.08424 0.19901 0.21071 1.17430 0.81379 0.76144 0.39347 0.92378 0.93274 0.79018 -0.10858 -0.22370 0.24027 1.17429 0.81424 0.75642 0.42328 0.84139 0.85109 0.94089 0.14512 0.21550 0.12156 1.17431 0.81423 0.74911 0.47634 0.89523 0.84848 0.90796 0.14729 0.23678 0.05146 1.17418 0.81437 0.73712 0.70315 0.96624 0.97064 0.78631 0.19212 0.20274 0.08468 1.17436 0.81390 0.75602 0.55894 0.95284 0.93736 0.73842 0.12487 0.07371 0.22057 1.17436 0.81398 0.75564 0.54029 0.92274 0.97073 0.73227 0.03857 0.20992 0.20542 1.17437 0.81408 0.75564 0.50984 0.92249 0.94896 0.75689 -0.04557 0.16323 0.24268 1.17438 0.81410 0.75576 0.51918 0.94467 0.92782 0.75413 0.11224 -0.01381 0.24022 1.17441 0.81409 0.75990 0.51873 0.94554 0.93138 0.73867 0.11439 0.00469 0.23144 0.51638 0.21520 0.51681 0.23295 0.51734 0.23382 0.51571 0.24008 0.51421 0.25391 0.51343 0.22859 0.51782 0.21258 0.51387 0.20224 0.51998 0.24332 0.51987 0.24129 0.51999 0.24074 -1.4268 2.8778 -2.4181 4.0205 -71.0083 -85.7254 -76.6730 2.3886 -4.7234 1.1572 6.7940 -7.9232 1.1292 2.3886 -4.7234 1.1572 -43.1483 17.1004 4.0520 -19.6058 10.1332 -13.0009 23.4857 -3.7646 -2.9166 3.4472 -2505.5779 -649.0080 -433.0659 43.5483 -15.4545 -20.5405 3.2701 -5.5312 -1.9713 -521.8904 -525.1518 -187.3269 -0.0346 1.0216 9.0097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,8,10,11,5,7,6,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s5s7;s2;s6;s6;s10;s11;s12s13;s5;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.918363 0.000000 2.401673 1.414230 0.000000 1.282394 2.528164 1.467473 0.000000 3.731298 2.278408 1.421856 2.620993 0.000000 2.409636 3.869175 2.564066 1.506557 3.156317 0.000000 4.250267 1.383873 2.276360 3.675408 2.276136 4.825486 0.000000 4.651799 2.275620 2.302841 3.742369 1.422320 4.522188 1.409538 0.000000 2.858225 1.474937 2.584795 3.094155 3.716622 4.566121 2.526816 3.696296 0.000000 3.657700 4.408620 3.080558 2.573795 3.181650 1.420726 5.098470 4.526866 5.316419 0.000000 2.859436 5.014263 3.785967 2.505849 4.415954 1.420953 6.052662 5.785842 5.512794 2.449816 0.000000 4.817459 5.818242 4.472874 3.858818 4.432953 2.457178 6.463832 5.772220 6.707205 1.412600 2.824329 0.000000 4.244287 6.286633 4.981597 3.812885 5.381973 2.457602 7.235657 6.798406 6.862975 2.828526 1.409075 2.448486 0.000000 5.057441 6.627869 5.262128 4.345040 5.391284 2.840493 7.414697 6.795045 7.380156 2.450502 2.447436 1.413966 1.416314 0.000000 4.226789 3.327358 2.231729 3.002715 1.088015 3.012825 3.331823 2.249501 4.724682 2.762745 4.171810 3.792261 4.907450 4.752250 0.000000 5.045403 2.156352 3.305819 4.637235 3.345186 5.863342 1.088980 2.268260 2.787103 6.150500 7.070243 7.520891 8.285520 8.485134 4.377037 0.000000 5.719516 3.322899 3.359319 4.767474 2.254069 5.404836 2.228224 1.088311 4.692157 5.241818 6.654703 6.367434 7.566021 7.443229 2.732704 2.745976 0.000000 2.661349 2.128035 2.864899 3.016690 4.122565 4.364723 3.286377 4.318992 1.101290 5.071671 5.282298 6.409008 6.578387 7.066101 5.045123 3.617831 5.344293 0.000000 3.956757 2.101821 3.442205 4.154626 4.347690 5.606962 2.607030 3.972408 1.102845 6.250289 6.603069 7.653455 7.942952 8.405673 5.415966 2.411246 4.827343 1.800169 0.000000 2.609062 2.129340 2.974394 3.174624 4.171782 4.671492 3.203169 4.279412 1.100701 5.656397 5.381756 7.003366 6.782060 7.490670 5.103499 3.475049 5.276501 1.775806 1.807257 0.000000 3.981516 4.001758 2.814385 2.805426 2.696208 2.182964 4.495604 3.874275 5.025456 1.094728 3.443213 2.175368 3.922731 3.440373 2.394659 5.506464 4.526429 4.809080 5.835219 5.557291 0.000000 2.545968 5.081714 4.033502 2.665272 4.860327 2.165725 6.220416 6.137341 5.359198 3.432558 1.095028 3.918915 2.187243 3.448022 4.777124 7.172002 7.062689 5.172254 6.459482 5.020351 4.335278 0.000000 5.770427 6.444001 5.149448 4.745097 4.905430 3.447924 6.935821 6.133753 7.409397 2.175515 3.919887 1.095714 3.442218 2.179469 4.193417 7.964771 6.594720 7.098872 8.284270 7.816814 2.501198 5.014299 0.000000 4.909384 7.183040 5.920244 4.679607 6.368973 3.448901 8.176871 7.777042 7.660747 3.924134 2.174245 3.441723 1.095609 2.181313 5.895492 9.213196 8.548476 7.373166 8.757038 7.463911 5.018288 2.523728 4.348301 0.000000 6.125579 7.707967 6.336216 5.440743 6.383029 3.936385 8.456541 7.771841 8.470676 3.443230 3.440476 2.180388 2.182784 1.095893 5.665690 9.529910 8.355084 8.134026 9.492173 8.582201 4.344691 4.356826 2.511624 2.514038 0.000000 1.5718444 0.4199971 0.3491060 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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5265 LenP2D= 18133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.05D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -592.779424555419 -592.863257299082 -0.083832743663 -592.943386953556 -0.080129654473 -592.448221004962 0.495165948593 -592.984792805300 -0.536571800338 -593.026522622503 -0.041729817203 -593.028640386017 -0.002117763513 -593.028791668188 -0.000151282172 -593.028798290392 -0.000006622204 -593.028801523871 -0.000003233479 -593.028865860773 -0.000064336903 -593.028866139177 -0.000000278403 -593.028866008034 0.000000131143 -593.028866200546 -0.000000192511 -593.028866206445 -0.000000005900 -593.028866206556 -0.000000000111 -593.028866206592 -0.000000000036 -593.028866206598 -0.000000000005 -593.028866207 18 5.912199734893e+02 -3.031199343969e+03 1.021711737697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.61334382e-01 1.13219555e+00 -9.51351966e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010908023 -0.045269518 0.002396242 0.018840708 0.007559664 -0.027805171 -0.054502797 -0.028493439 -0.002887472 0.001429188 0.003186459 -0.002428047 0.016479855 0.013374357 0.040174453 0.005058902 0.012510984 0.000275183 0.021580957 0.011900375 -0.011002798 0.018744335 0.012913212 0.017223417 -0.004473149 -0.002441734 0.000896188 -0.001120026 0.018345839 -0.001868188 -0.017121779 -0.012284600 -0.000669100 -0.000422199 0.011152330 -0.000991179 -0.005703761 -0.008543565 0.000017130 -0.011414608 0.008328324 -0.001007973 -0.002422854 -0.001382798 0.003583858 0.003316243 0.001205434 -0.002445048 0.003732296 0.002118787 0.003337119 -0.006804030 0.000775882 -0.008743611 0.002648973 0.000957049 -0.003364791 -0.002826505 -0.006068142 -0.006237241 0.009101169 -0.001339496 0.001678383 0.006520363 -0.004675589 0.000716293 -0.000311517 0.006378527 -0.000213965 -0.005272321 -0.003505711 -0.000150055 -0.005965466 0.003297372 -0.000483625 0.054502797 0.013052302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.062151479261 -593.062203054591 -0.000051575330 -593.062202921899 0.000000132692 -593.062203123221 -0.000000201323 -593.062202424190 0.000000699032 -593.062203414977 -0.000000990787 -593.062203372311 0.000000042666 -593.062203430432 -0.000000058121 -593.062203430927 -0.000000000494 -593.062203431175 -0.000000000249 -593.062203431177 -0.000000000001 -593.062203431 11 5.900709374023e+02 -2.988566204092e+03 1.001233134133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.739183 -14.062359 -9.982895 -9.938362 -9.937226 -9.933785 -9.918399 -9.914370 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0.641292 0.675537 0.700666 0.728485 0.750995 0.775658 0.799999 0.843723 0.868149 0.873853 0.894428 0.904393 0.920068 0.951351 0.963765 0.972247 0.977237 1.023614 1.046781 1.073493 1.081104 1.097939 1.116519 1.123228 1.159423 1.171009 1.220808 1.251371 1.267258 1.332746 1.392524 1.487001 1.489442 1.696366 22.273490 22.437619 22.481425 22.540071 22.548834 22.557641 22.585990 22.640694 22.671790 22.685484 22.731191 22.772660 31.499970 41.566370 29.117417 22.045853 15.955488 15.956222 15.954884 15.957374 15.953640 15.956110 15.954399 15.955847 15.955739 15.954552 15.954755 15.955791 2.430561 2.003803 1.511940 1.585599 1.682288 1.614602 1.689766 1.618292 1.649472 1.459265 1.530871 1.464401 1.390915 1.114608 1.379132 1.100980 1.424345 1.407950 1.397800 1.370268 1.367009 1.212797 1.547010 1.381796 1.340689 1.482659 1.218047 1.442720 1.473167 1.441156 1.165469 1.316534 1.418550 1.492876 2.280063 1.794259 1.392009 1.556740 1.578156 1.714872 1.518697 1.119382 1.246272 1.688571 1.400450 1.212967 1.271705 1.176355 1.195675 1.327464 1.321597 1.263733 0.985876 1.355589 1.379021 1.630771 1.099875 1.130309 1.413675 1.352247 1.394433 1.263506 1.347900 2.082000 1.362924 2.266194 1.446667 1.437398 1.710660 1.596929 1.665111 1.938352 1.571729 1.627743 1.608186 1.790691 1.638613 1.572726 1.361403 1.497748 1.725293 1.879703 1.889661 1.807546 2.094400 2.248316 1.754341 1.950608 2.057617 1.818192 1.999474 2.039142 2.267016 2.470153 2.515028 2.176914 2.554594 2.689363 2.738971 2.758217 2.064785 2.544448 2.219164 2.740060 2.332952 2.430814 2.508340 2.636031 2.921835 2.802689 2.744607 2.905230 2.723619 2.897534 2.837412 2.894303 2.887119 2.834497 3.047991 2.640550 2.846952 2.732356 2.718333 2.748505 2.704270 2.557927 2.789263 2.706538 2.736724 2.723036 2.903978 3.636852 3.261391 5.201134 57.412046 57.402864 57.413277 57.394907 57.406488 57.405255 57.402310 57.398441 57.392317 57.388699 57.384283 57.381429 80.072251 105.843529 5.900709374023D+02 PT2643.400S 2017-07-18T00:01:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C H H H H H H H H H H H -0.190627 -0.115245 0.303550 -0.009496 -0.424391 0.302302 -0.283771 -0.301190 -0.631540 -0.350996 -0.363918 -0.242616 -0.228692 -0.233236 0.268419 0.250247 0.248838 0.244205 0.231879 0.257975 0.269594 0.283896 0.236702 0.238837 0.239272 0.00000 -9.93378 -9.91840 -9.91437 -9.91324 -9.91227 -9.91095 -9.90857 -9.90485 -9.90136 -0.93546 -0.90791 -0.78143 -0.73999 -0.69993 -0.68003 -0.67215 -0.63350 -0.58651 -0.55125 -0.53629 -0.52615 -0.49124 -0.47745 -0.44429 -0.41675 -0.41334 -0.40446 -0.38860 -0.38711 -0.38063 -0.37712 -0.36982 -0.35097 -0.34318 -0.33805 -0.33132 -0.31557 -0.30977 -0.30159 -0.23201 -0.23052 -0.22049 -0.20403 -0.19436 -0.09055 -0.04220 -0.03418 0.01028 0.04681 0.07961 0.08861 0.10061 0.10347 0.11418 0.12568 0.12725 0.13671 0.13942 0.14255 0.15932 0.16006 0.16586 0.18370 0.19647 0.20253 0.20666 0.21390 0.22268 0.23007 0.24354 0.26071 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73918 -14.06236 -9.98289 -9.93836 -9.93723 -9.93378 -9.91840 -9.91437 -9.91324 -9.91227 -9.91095 -9.90857 -9.90485 -9.90136 -0.93546 -0.90791 -0.78143 -0.73999 -0.69993 -0.68003 -0.67215 -0.63350 -0.58651 -0.55125 -0.53629 -0.52615 -0.49124 -0.47745 -0.44429 -0.41675 -0.41334 -0.40446 -0.38860 -0.38711 -0.38063 -0.37712 -0.36982 -0.35097 -0.34318 -0.33805 -0.33132 -0.31557 -0.30977 -0.30159 -0.23201 -0.23052 -0.22049 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0.89645 0.90995 0.79312 -0.09177 -0.20907 0.18645 1.17439 0.81425 0.76405 0.44734 0.89518 0.82616 0.86667 0.12993 0.18859 0.11761 1.17434 0.81425 0.74906 0.50842 0.89876 0.84141 0.89080 0.03142 0.24253 0.14283 1.17424 0.81439 0.73916 0.69796 0.96006 0.93138 0.80114 0.17585 0.19173 0.11176 1.17440 0.81398 0.75398 0.56532 0.92722 0.91659 0.76291 0.14032 0.10175 0.22240 1.17441 0.81401 0.75557 0.55715 0.89979 0.94328 0.76044 0.04222 0.20685 0.20190 1.17441 0.81414 0.75483 0.52368 0.90165 0.93043 0.77387 -0.01759 0.14967 0.23413 1.17441 0.81414 0.75465 0.53311 0.92034 0.91325 0.77231 0.10802 0.02801 0.21636 1.17444 0.81415 0.75783 0.53304 0.92352 0.90649 0.76518 0.13033 -0.00179 0.22769 0.51360 0.20836 0.51313 0.23258 0.51251 0.23831 0.50865 0.23836 0.51273 0.27959 0.50760 0.22579 0.51512 0.21696 0.51136 0.22018 0.51579 0.25492 0.51566 0.25415 0.51571 0.25352 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C H H H H H H H H H H H -0.265397 -0.150364 0.257606 0.039037 -0.373390 0.311970 -0.224180 -0.293820 -0.597683 -0.378874 -0.355603 -0.239241 -0.234611 -0.230873 0.278043 0.254285 0.249183 0.252991 0.207686 0.266614 0.267922 0.268456 0.229287 0.230192 0.230766 0.00000 5.10277637e-01 6.48420731e-01 2.53074930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2970 1.6481 0.6433 2.1937 -62.9948 -80.9475 -82.3697 -1.2780 -8.1515 1.2994 12.4425 -5.5102 -6.9323 -1.2780 -8.1515 1.2994 21.2540 -24.4596 35.3341 -9.0969 -12.4497 8.7036 26.2259 -3.0800 24.1381 5.2075 -2703.0141 -546.5786 -553.5073 81.4899 79.5627 43.7938 -158.6983 195.4030 -165.8368 -585.5769 -595.7248 -196.4759 -1.3303 59.9745 18.0770 0 -593.0622034 9.948E-9 5.135E-5 9.2507031,-4.0966886,-5.1540145,-0.9501586,-6.0604332,0.9660728 C01 [X(C12H11N1O1)] 0.5102776 0.6484207 0.2530749 @ 0.000049328 0.000151257 0.000105287 0.000001121 -0.000015221 -0.000063188 0.000099256 0.000047796 0.000066508 0.000003033 -0.000186065 -0.000195812 -0.000012101 -0.000003585 -0.000050798 -0.000085835 -0.000038622 0.000072024 -0.000016321 0.000050082 0.000058807 0.000028849 -0.000025372 -0.000014387 -0.000118450 0.000009427 0.000083539 -0.000023108 0.000076649 0.000013361 0.000085399 0.000025209 -0.000039005 0.000018873 -0.000013818 -0.000005789 -0.000021936 0.000010544 0.000003576 0.000009112 -0.000020057 0.000003112 -0.000012666 0.000007145 -0.000009358 0.000001941 -0.000023301 0.000006162 0.000003707 0.000007474 -0.000004301 -0.000006184 -0.000000112 -0.000016694 -0.000005119 -0.000000528 -0.000011604 0.000025002 -0.000016991 -0.000006047 0.000002198 -0.000030629 -0.000006178 -0.000010375 -0.000012144 0.000012521 -0.000006474 0.000001613 -0.000003768 -0.000001217 -0.000001107 0.000009584 -0.000008034 0.000000355 -0.000007552 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,8,10,11,5,7,6,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s5s7;s2;s6;s6;s10;s11;s12s13;s5;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000142165 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:9,14,12,13,8,10,11,5,7,6,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s5s7;s2;s6;s6;s10;s11;s12s13;s5;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25220.inp" -scrdir="/scratch/" chk=000142165-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 000142165 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000196 0.000057 0.022150 0.005986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.240033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.1999223928 162 380 162 49 49 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,8,10,11,5,7,6,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s5s7;s2;s6;s6;s10;s11;s12s13;s5;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.918362 0.000000 2.401674 1.414230 0.000000 1.282394 2.528164 1.467473 0.000000 3.731299 2.278407 1.421855 2.620993 0.000000 2.409637 3.869175 2.564066 1.506557 3.156318 0.000000 4.250266 1.383873 2.276360 3.675408 2.276136 4.825486 0.000000 4.651799 2.275619 2.302840 3.742369 1.422320 4.522188 1.409537 0.000000 2.858225 1.474937 2.584796 3.094155 3.716622 4.566121 2.526815 3.696296 0.000000 3.657700 4.408619 3.080557 2.573795 3.181650 1.420726 5.098469 4.526865 5.316418 0.000000 2.859436 5.014262 3.785967 2.505849 4.415954 1.420953 6.052662 5.785842 5.512794 2.449817 0.000000 4.817459 5.818242 4.472874 3.858819 4.432953 2.457178 6.463832 5.772220 6.707205 1.412601 2.824330 0.000000 4.244287 6.286632 4.981597 3.812884 5.381972 2.457602 7.235657 6.798405 6.862974 2.828527 1.409075 2.448486 0.000000 5.057441 6.627869 5.262128 4.345040 5.391284 2.840493 7.414697 6.795044 7.380156 2.450502 2.447437 1.413966 1.416315 0.000000 4.226790 3.327358 2.231729 3.002715 1.088016 3.012825 3.331823 2.249502 4.724682 2.762745 4.171809 3.792261 4.907450 4.752250 0.000000 5.045403 2.156353 3.305820 4.637236 3.345187 5.863343 1.088981 2.268260 2.787103 6.150500 7.070244 7.520891 8.285520 8.485135 4.377038 0.000000 5.719516 3.322899 3.359319 4.767474 2.254069 5.404837 2.228224 1.088311 4.692156 5.241818 6.654703 6.367435 7.566021 7.443229 2.732705 2.745976 0.000000 2.661348 2.128036 2.864900 3.016691 4.122566 4.364723 3.286377 4.318992 1.101290 5.071671 5.282298 6.409009 6.578387 7.066101 5.045123 3.617831 5.344294 0.000000 3.956757 2.101822 3.442206 4.154627 4.347690 5.606963 2.607029 3.972408 1.102845 6.250289 6.603069 7.653455 7.942952 8.405673 5.415967 2.411246 4.827343 1.800170 0.000000 2.609063 2.129340 2.974394 3.174624 4.171782 4.671493 3.203169 4.279412 1.100702 5.656398 5.381756 7.003367 6.782060 7.490671 5.103499 3.475049 5.276501 1.775806 1.807257 0.000000 3.981515 4.001757 2.814384 2.805426 2.696207 2.182963 4.495604 3.874275 5.025456 1.094728 3.443213 2.175368 3.922731 3.440373 2.394659 5.506464 4.526429 4.809080 5.835219 5.557291 0.000000 2.545968 5.081713 4.033502 2.665272 4.860326 2.165725 6.220416 6.137340 5.359197 3.432558 1.095028 3.918915 2.187242 3.448022 4.777123 7.172002 7.062689 5.172254 6.459482 5.020351 4.335277 0.000000 5.770428 6.444001 5.149448 4.745098 4.905430 3.447924 6.935821 6.133753 7.409397 2.175515 3.919887 1.095715 3.442219 2.179469 4.193416 7.964771 6.594719 7.098873 8.284270 7.816815 2.501198 5.014299 0.000000 4.909384 7.183039 5.920244 4.679607 6.368973 3.448901 8.176871 7.777041 7.660748 3.924135 2.174246 3.441723 1.095609 2.181314 5.895492 9.213197 8.548477 7.373166 8.757039 7.463912 5.018288 2.523729 4.348301 0.000000 6.125579 7.707967 6.336216 5.440743 6.383029 3.936385 8.456541 7.771841 8.470676 3.443231 3.440476 2.180388 2.182785 1.095893 5.665690 9.529911 8.355085 8.134026 9.492173 8.582202 4.344692 4.356827 2.511624 2.514038 0.000000 C12H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:9,14,12,13,8,10,11,5,7,6,3,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:25O1NC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s5s7;s2;s6;s6;s10;s11;s12s13;s5;s7;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5718443 0.4199971 0.3491060 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5265 LenP2D= 18133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.05D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -592.834956451415 -592.801898656259 0.033057795157 -592.973685450222 -0.171786793964 -592.995845500231 -0.022160050008 -593.054715653821 -0.058870153590 -593.061575863465 -0.006860209644 -593.062056073835 -0.000480210370 -593.062130351607 -0.000074277772 -593.062135307976 -0.000004956369 -593.062196823891 -0.000061515915 -593.062196560466 0.000000263425 -593.062197059820 -0.000000499354 -593.062197084207 -0.000000024387 -593.062197106623 -0.000000022416 -593.062197108963 -0.000000002339 -593.062197109033 -0.000000000070 -593.062197109039 -0.000000000006 -593.062197109037 0.000000000002 -593.062197109 18 5.900710360549e+02 -2.988566642451e+03 1.001233486894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338973. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.10D-15 1.28D-09 XBig12= 4.73D+02 1.29D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.10D-15 1.28D-09 XBig12= 1.69D+02 2.31D+00. 75 vectors produced by pass 2 Test12= 7.10D-15 1.28D-09 XBig12= 5.98D-01 9.49D-02. 75 vectors produced by pass 3 Test12= 7.10D-15 1.28D-09 XBig12= 2.19D-04 1.48D-03. 54 vectors produced by pass 4 Test12= 7.10D-15 1.28D-09 XBig12= 4.10D-08 2.14D-05. 8 vectors produced by pass 5 Test12= 7.10D-15 1.28D-09 XBig12= 4.51D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 7.10D-15 1.28D-09 XBig12= 1.01D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.420 -6.730 140.680 3.579 -6.296 73.178 369.145 -23.477 336.495 10.490 -20.263 123.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1096S 2017-07-18T00:05:52.000+02:00 -18.73918 -14.06236 -9.98289 -9.93835 -9.93723 -9.93378 -9.91839 -9.91436 -9.91323 -9.91225 -9.91094 -9.90855 -9.90485 -9.90135 -0.93546 -0.90791 -0.78142 -0.73999 -0.69993 -0.68002 -0.67215 -0.63350 -0.58651 -0.55125 -0.53629 -0.52615 -0.49123 -0.47744 -0.44428 -0.41675 -0.41333 -0.40445 -0.38859 -0.38710 -0.38063 -0.37712 -0.36981 -0.35097 -0.34318 -0.33805 -0.33132 -0.31556 -0.30976 -0.30159 -0.23201 -0.23051 -0.22049 -0.20403 -0.19436 -0.09055 -0.04219 -0.03417 0.01029 0.04681 0.07961 0.08861 0.10063 0.10347 0.11418 0.12569 0.12726 0.13671 0.13943 0.14254 0.15932 0.16006 0.16583 0.18371 0.19648 0.20254 0.20666 0.21393 0.22268 0.23008 0.24356 0.26076 0.26540 0.27477 0.28842 0.30464 0.30626 0.31094 0.32184 0.32789 0.33357 0.34648 0.35072 0.35491 0.36148 0.36835 0.37456 0.38152 0.38636 0.39500 0.40370 0.40663 0.41330 0.41869 0.43347 0.43881 0.44792 0.46827 0.47792 0.49038 0.50029 0.50568 0.52193 0.53868 0.56507 0.59136 0.60417 0.62298 0.62779 0.63183 0.64129 0.67552 0.70066 0.72848 0.75094 0.77559 0.80002 0.84371 0.86815 0.87386 0.89440 0.90439 0.92005 0.95138 0.96375 0.97226 0.97728 1.02359 1.04678 1.07348 1.08113 1.09794 1.11662 1.12320 1.15942 1.17104 1.22079 1.25137 1.26727 1.33277 1.39253 1.48701 1.48945 1.69638 22.27350 22.43763 22.48143 22.54007 22.54884 22.55764 22.58599 22.64070 22.67180 22.68549 22.73119 22.77267 31.49997 41.56637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C C C H H H H H H H H H H H -0.265410 -0.150384 0.257503 0.039039 -0.373357 0.312146 -0.224106 -0.293770 -0.597753 -0.378888 -0.355696 -0.239273 -0.234656 -0.230880 0.278060 0.254280 0.249150 0.253025 0.207696 0.266620 0.267904 0.268476 0.229312 0.230201 0.230763 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 O N C C C C C C C C C C C C -0.265410 -0.150384 0.257503 0.039039 -0.095297 0.312146 0.030174 -0.044620 0.129588 -0.110984 -0.087220 -0.009961 -0.004456 -0.000117 0.00000 4.07835051e-01 -7.32598976e-01 2.05124073e-01 2.08420449e+02 -6.73031825e+00 1.40680230e+02 3.57867603e+00 -6.29584511e+00 7.31782100e+01 -9.0759 -3.7458 -0.7534 -0.0005 -0.0004 -0.0003 48.9102 60.7858 100.8980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.8141 60.7601 100.8905 130.8833 138.9146 214.3926 222.5170 244.6016 266.3130 378.5963 406.3537 413.5893 447.4831 542.6018 602.4313 613.9667 620.2184 668.7210 693.2720 704.3647 720.7380 744.9235 794.2553 821.8534 861.0961 865.3975 888.7034 901.7473 943.1885 986.2537 989.1920 1001.7995 1015.6863 1028.6818 1067.7436 1082.5039 1091.7562 1120.8172 1154.4764 1173.1354 1188.1573 1224.9011 1249.6991 1315.4092 1335.8414 1366.6781 1382.1551 1419.2348 1424.6568 1432.9588 1452.6865 1461.6509 1476.7619 1487.7004 1509.0732 1533.4062 1587.3314 1608.0154 3011.6938 3114.1099 3117.2003 3126.0304 3136.6061 3149.4412 3158.5056 3168.1116 3209.6715 3223.9987 3241.9921 4.7709 3.7449 4.4194 1.3584 2.5567 4.4064 3.4847 4.6149 5.0482 7.0349 2.8963 3.4928 4.0655 5.6140 2.9324 6.2128 4.8605 6.3916 4.4710 2.0646 2.3576 1.2536 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