Gaussian 09 GINC-KIMIK2026 CBGUSER 000169880 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:12,6,7,11,5,8,10,9,4,1,2,3/CRV:4.3,6.3,7.3,8.3,9.1,12.1/rA:22OOO1O1CCCC3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s3s7s9;s4s9;s11;s5;s6;s6;s7;s7;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24005.inp" -scrdir="/scratch/" chk=000169880.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 000169880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 11 12 12 12 5 18 8 19 10 11 6 7 13 8 14 15 10 16 17 9 10 11 12 20 21 22 1.4276 0.9724 1.3845 0.9701 1.2308 1.2302 1.5261 1.5192 1.0959 1.507 1.0969 1.0967 1.5143 1.0955 1.0962 1.3439 1.4925 1.4707 1.5052 1.0937 1.0931 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 1 1 1 6 6 7 5 5 5 8 8 14 5 5 5 10 10 16 2 2 6 8 8 10 3 3 7 4 4 9 11 11 11 20 20 21 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 19 6 7 13 7 13 13 8 14 15 14 15 15 10 16 17 16 17 17 6 9 9 10 11 11 7 9 9 9 12 12 20 21 22 21 22 22 107.5606 110.4371 110.1082 108.7836 106.7449 111.9163 109.7315 109.4143 113.0924 109.3891 109.7512 108.7983 108.0487 107.6058 112.0243 110.8211 109.6418 107.7325 107.6255 108.8868 114.7628 121.3084 123.9249 119.6008 119.334 121.0533 120.6428 120.3451 118.9376 120.395 121.7359 117.8679 111.0507 109.1882 109.2549 108.5322 108.5961 110.2105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 5 5 14 14 15 15 5 5 16 16 17 17 2 2 6 6 8 8 11 11 8 8 10 10 4 4 4 9 9 9 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 6 7 13 6 9 8 14 15 8 14 15 8 14 15 10 16 17 10 16 17 10 16 17 2 9 2 9 2 9 3 9 3 9 3 9 10 11 10 11 3 7 3 7 4 12 4 12 20 21 22 20 21 22 59.126 -177.8932 -59.9258 178.7086 -0.6043 75.5655 -45.8626 -163.7065 -45.5594 -166.9875 75.1686 -167.2238 71.3481 -46.4958 -70.6317 169.0147 48.7869 51.2562 -69.0975 170.6748 173.1028 52.7491 -67.4786 -160.4501 18.8424 -38.6895 140.6031 77.8597 -102.8477 152.2711 -30.8561 -85.5945 91.2784 31.6752 -151.452 -178.0189 0.7409 2.733 -178.5072 -179.562 3.5556 1.7001 -175.1823 90.392 -89.9916 -90.8668 88.7496 179.8861 60.2466 -60.3526 0.2751 -119.3643 120.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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= 4278 NPrTT= 22018 LenC2= 4080 LenP2D= 14468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.08D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00184 0.00549 0.00886 0.01228 0.01468 0.01897 0.02251 0.02618 0.03142 0.03498 0.03821 0.04692 0.05320 0.05651 0.06302 0.06760 0.06793 0.07121 0.08441 0.09498 0.09761 0.09855 0.10695 0.14928 0.15523 0.15980 0.16328 0.16917 0.17927 0.21383 0.21557 0.23217 0.24704 0.25220 0.26057 0.27764 0.29033 0.30003 0.30115 0.30963 0.31457 0.32329 0.34057 0.34095 0.34134 0.34210 0.34257 0.34531 0.34834 0.35043 0.41461 0.44384 0.50114 0.51912 0.53019 0.81024 0.85478 1.09690 4.27318 RFO step: Lambda=-2.61311614D-07. 1 2 3 0.00150123 0.00000192 0.00000000 0.00000191 0.00000095 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D46 D47 D48 D49 D50 D51 D52 D53 2.78657 1.87233 2.48144 2.55282 2.40171 2.53183 2.91256 2.89456 2.09830 2.86022 2.08894 2.09696 2.90167 2.09509 2.08393 2.73555 2.79517 2.71770 2.82982 2.08632 2.08642 2.08016 1.91261 1.79932 1.94402 1.84291 1.91966 1.93605 1.90525 1.91531 1.96146 1.95820 1.90607 1.88937 1.88621 1.85842 2.00179 1.90923 1.92267 1.88026 1.87574 1.86917 2.05526 2.11215 2.11563 2.10166 2.05048 2.13094 2.07662 2.14618 2.06002 2.07548 2.01306 2.19465 1.93170 1.93139 1.90574 1.82458 1.93511 1.93460 1.02774 3.13083 -1.08704 -3.11847 0.00458 1.14725 -0.98673 -3.04298 -0.90015 -3.03413 1.19281 -3.01277 1.13644 -0.91981 -1.22521 2.94360 0.89344 0.88308 -1.23129 3.00173 2.98976 0.87538 -1.17478 -2.66595 0.49422 -0.49346 2.66671 1.51279 -1.61023 2.73609 -0.43379 -1.41690 1.69641 0.59197 -2.57791 3.12839 0.00238 -0.03239 3.12479 3.10752 -0.00458 -0.05039 3.12070 -0.00984 3.12959 -3.13557 0.00387 -2.12421 2.14466 0.01064 1.01947 -0.99484 -3.12886 0.00004 0.00002 0.00006 0.00021 -0.00004 -0.00006 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00003 0.00000 -0.00001 0.00003 0.00004 0.00010 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00014 0.00019 -0.00005 0.00000 0.00008 -0.00009 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00012 0.00004 -0.00002 0.00030 0.00008 0.00013 -0.00012 0.00003 -0.00001 -0.00012 -0.00002 0.00007 -0.00009 -0.00002 0.00007 0.00011 0.00001 -0.00004 -0.00011 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00015 -0.00005 0.00005 0.00028 -0.00012 -0.00001 0.00024 -0.00010 0.00011 0.00013 -0.00033 -0.00009 0.00011 0.00017 -0.00032 0.00018 -0.00006 -0.00009 0.00004 -0.00008 0.00004 -0.00001 0.00006 -0.00004 -0.00009 0.00002 0.00007 -0.00005 0.00004 0.00000 0.00011 -0.00010 -0.00003 -0.00003 -0.00010 0.00014 0.00006 0.00029 0.00028 0.00045 0.00040 0.00088 0.00060 0.00070 0.00085 0.00058 0.00067 0.00076 0.00049 0.00058 -0.00065 -0.00109 -0.00090 -0.00070 -0.00114 -0.00095 -0.00068 -0.00112 -0.00093 -0.00042 -0.00038 -0.00029 -0.00025 -0.00050 -0.00045 -0.00012 0.00002 0.00030 0.00044 0.00026 0.00040 -0.00028 -0.00053 -0.00033 -0.00058 0.00068 0.00053 0.00094 0.00080 0.00028 0.00038 0.00003 0.00012 -0.00117 -0.00114 -0.00124 -0.00127 -0.00124 -0.00133 0.00007 0.00002 -0.00006 0.00127 -0.00001 0.00006 -0.00009 0.00000 0.00000 -0.00001 -0.00003 0.00008 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00005 -0.00002 -0.00008 -0.00001 0.00002 -0.00010 -0.00029 0.00001 -0.00010 -0.00006 0.00002 0.00010 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00017 -0.00013 -0.00011 -0.00001 -0.00003 -0.00013 0.00020 0.00011 -0.00005 0.00026 -0.00022 0.00011 -0.00002 -0.00008 0.00000 -0.00003 0.00002 -0.00002 -0.00010 0.00012 0.00007 -0.00010 -0.00002 0.00018 -0.00001 -0.00012 0.00020 0.00018 0.00011 0.00049 -0.00003 -0.00051 -0.00049 -0.00033 -0.00041 -0.00039 -0.00022 -0.00051 -0.00049 -0.00032 0.00004 0.00031 0.00021 0.00001 0.00027 0.00017 0.00016 0.00042 0.00032 -0.00006 0.00047 -0.00006 0.00046 -0.00013 0.00040 0.00041 0.00022 0.00021 0.00003 0.00037 0.00019 0.00028 -0.00022 -0.00026 -0.00076 -0.00026 -0.00007 0.00026 0.00045 0.00055 0.00118 0.00004 0.00067 -0.00142 -0.00163 -0.00140 -0.00203 -0.00224 -0.00201 0.00020 0.00006 -0.00008 0.00156 0.00007 0.00020 -0.00021 0.00003 -0.00001 -0.00013 -0.00005 0.00015 -0.00011 -0.00004 0.00004 0.00012 0.00001 0.00001 -0.00013 -0.00006 0.00000 0.00003 -0.00009 -0.00027 -0.00014 -0.00015 0.00000 0.00031 -0.00002 0.00001 0.00022 -0.00009 0.00009 0.00012 -0.00016 -0.00021 0.00000 0.00015 -0.00035 0.00005 0.00014 0.00002 -0.00002 0.00018 -0.00017 0.00010 0.00004 -0.00013 -0.00008 -0.00002 0.00010 -0.00006 -0.00006 0.00013 0.00019 -0.00020 -0.00005 0.00015 -0.00010 0.00002 0.00026 0.00046 0.00038 0.00094 0.00037 0.00037 0.00011 0.00037 0.00044 0.00019 0.00045 0.00025 0.00000 0.00026 -0.00061 -0.00078 -0.00069 -0.00070 -0.00087 -0.00078 -0.00052 -0.00070 -0.00061 -0.00048 0.00009 -0.00036 0.00021 -0.00062 -0.00005 0.00028 0.00024 0.00052 0.00048 0.00063 0.00059 0.00000 -0.00075 -0.00059 -0.00134 0.00042 0.00046 0.00120 0.00125 0.00083 0.00156 0.00006 0.00079 -0.00259 -0.00277 -0.00263 -0.00330 -0.00348 -0.00334 2.78677 1.87239 2.48136 2.55439 2.40178 2.53202 2.91234 2.89459 2.09828 2.86009 2.08889 2.09711 2.90156 2.09506 2.08397 2.73567 2.79519 2.71771 2.82969 2.08626 2.08641 2.08019 1.91251 1.79906 1.94388 1.84276 1.91965 1.93636 1.90523 1.91532 1.96168 1.95811 1.90615 1.88948 1.88605 1.85821 2.00179 1.90938 1.92232 1.88030 1.87588 1.86919 2.05524 2.11233 2.11545 2.10176 2.05052 2.13081 2.07653 2.14616 2.06012 2.07542 2.01299 2.19477 1.93188 1.93119 1.90569 1.82473 1.93500 1.93462 1.02800 3.13129 -1.08665 -3.11753 0.00495 1.14762 -0.98661 -3.04261 -0.89971 -3.03394 1.19325 -3.01252 1.13644 -0.91955 -1.22581 2.94282 0.89275 0.88239 -1.23217 3.00095 2.98924 0.87468 -1.17539 -2.66643 0.49431 -0.49382 2.66692 1.51216 -1.61028 2.73637 -0.43355 -1.41639 1.69688 0.59260 -2.57732 3.12839 0.00163 -0.03298 3.12345 3.10794 -0.00411 -0.04918 3.12194 -0.00901 3.13115 -3.13550 0.00466 -2.12680 2.14188 0.00800 1.01617 -0.99832 -3.13220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000039 0.008908 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.235554e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 11 12 12 12 5 18 8 19 10 11 6 7 13 8 14 15 10 16 17 9 10 11 12 20 21 22 1.4746 0.9908 1.3131 1.3509 1.2709 1.3398 1.5413 1.5317 1.1104 1.5136 1.1054 1.1097 1.5355 1.1087 1.1028 1.4476 1.4791 1.4381 1.4975 1.104 1.1041 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 5 8 1 1 1 6 6 7 5 5 5 8 8 14 5 5 5 10 10 16 2 2 6 8 8 10 3 3 7 4 4 9 11 11 11 20 20 21 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 19 6 7 13 7 13 13 8 14 15 14 15 15 10 16 17 16 17 17 6 9 9 10 11 11 7 9 9 9 12 12 20 21 22 21 22 22 109.5842 103.0936 111.384 105.5909 109.9882 110.9276 109.1627 109.7392 112.3834 112.1966 109.2096 108.2527 108.0716 106.4797 114.694 109.391 110.1607 107.7308 107.472 107.0957 117.7577 121.0171 121.2164 120.4161 117.4839 122.0936 118.9815 122.9668 118.0306 118.9163 115.3396 125.744 110.678 110.6605 109.1909 104.5408 110.8735 110.8445 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 5 5 14 14 15 15 5 5 16 16 17 17 2 2 6 6 8 8 11 11 8 8 10 10 4 4 4 9 9 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 5 5 5 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 6 7 13 6 9 8 14 15 8 14 15 8 14 15 10 16 17 10 16 17 10 16 17 2 9 2 9 2 9 3 9 3 9 3 9 10 11 10 11 3 7 3 7 4 12 4 12 20 21 22 20 21 58.885 179.3833 -62.2827 -178.675 0.2626 65.7326 -56.5352 -174.3497 -51.575 -173.8428 68.3427 -172.619 65.1132 -52.7013 -70.1993 168.6558 51.1902 50.597 -70.5479 171.9865 171.3004 50.1556 -67.3101 -152.7478 28.3169 -28.2734 152.7913 86.6762 -92.2591 156.7664 -24.8542 -81.1824 97.1969 33.9174 -147.7033 179.2436 0.1366 -1.8558 179.0372 178.048 -0.2621 -2.8871 178.8028 -0.5637 179.3125 -179.6547 0.2215 -121.7083 122.8797 0.6095 58.4116 -57.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:12,6,7,11,5,8,10,9,4,1,2,3/CRV:4.3,6.3,7.3,8.3,9.1,12.1/rA:22OOO1O1CCCC3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s3s7s9;s4s9;s11;s5;s6;s6;s7;s7;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13229 0.85950 0.94315 0.91043 1.29621 1.15140 1.01711 0.47820 0.35712 0.26513 1.13227 0.85945 0.94920 0.89050 1.04447 1.14544 1.28259 0.22168 0.36889 0.49393 1.13247 0.85919 0.97385 0.85196 1.28165 1.13102 0.98059 0.39284 0.24036 0.34616 1.13253 0.85913 0.98075 0.85590 1.33709 0.92340 1.11518 0.39899 0.32423 0.21238 1.17437 0.81414 0.74022 0.56076 0.94355 0.89643 0.73397 0.19474 0.07988 -0.02089 1.17420 0.81412 0.72815 0.62799 0.85750 0.91454 0.93963 0.06350 0.12850 0.25874 1.17419 0.81410 0.72911 0.63188 0.87901 0.90986 0.92895 0.11444 0.13019 0.22000 1.17449 0.81383 0.77459 0.34316 0.89457 0.83625 0.78060 -0.01171 0.02338 0.16374 1.17419 0.81386 0.74340 0.41121 0.89929 0.91253 0.86509 -0.05519 -0.00599 0.26748 1.17458 0.81376 0.79319 0.33395 0.90464 0.87327 0.70483 0.05396 0.09320 0.14585 1.17456 0.81374 0.78877 0.38979 0.93921 0.66485 0.88572 0.11504 0.20081 0.01885 1.17417 0.81426 0.73248 0.67385 0.91846 0.93811 0.90054 0.17753 0.23579 0.15871 0.52491 0.25208 0.51176 0.24303 0.51157 0.24351 0.51073 0.24790 0.50696 0.21547 0.49961 0.15635 0.49039 0.13648 0.51142 0.24741 0.50355 0.21690 0.50828 0.25209 -2.1746 4.0865 -4.0447 6.1472 -58.5332 -77.8718 -72.8321 -0.9358 -4.2476 3.9061 11.2125 -8.1261 -3.0864 -0.9358 -4.2476 3.9061 -11.1743 8.1754 0.2034 -3.3430 19.6480 -14.7518 -11.2982 1.4848 8.2272 -6.3241 -1376.5766 -813.9998 -289.1608 -31.7804 -43.1764 16.6577 4.1770 1.9028 5.1431 -306.7852 -307.0368 -161.0214 27.9675 1.3009 -14.0849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,6,7,11,5,8,10,9,4,1,2,3/E:(2,3)(6,7)(11,12)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:22OO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s3s7s9;s4s9;s11;s5;s6;s6;s7;s7;s1;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.037829 0.000000 4.000187 4.816742 0.000000 5.208854 2.406713 4.273689 0.000000 1.474592 3.698766 3.715798 5.084665 0.000000 2.491435 2.422074 4.250204 4.269415 1.541259 0.000000 2.394734 4.247614 2.421599 4.975772 1.531735 2.531441 0.000000 3.052047 1.313120 3.713086 2.756318 2.538311 1.513564 2.935578 0.000000 3.301243 2.403917 2.418475 2.393037 2.929831 2.580212 2.584628 1.447593 0.000000 3.037056 3.744178 1.270931 3.759283 2.582470 2.981236 1.535498 2.539972 1.479142 0.000000 4.509743 2.792000 2.939315 1.339785 4.343444 3.871828 3.926027 2.466847 1.438145 2.552749 0.000000 5.455297 4.285467 2.826903 2.398911 5.385153 5.188674 4.630842 3.890262 2.612814 3.099026 1.497476 0.000000 2.127609 4.553725 4.566676 6.131273 1.110372 2.175299 2.174394 3.482969 3.986714 3.523434 5.415715 6.444843 0.000000 2.759652 2.532046 5.254168 4.725341 2.210142 1.105421 3.505159 2.135627 3.429100 3.986572 4.575134 5.972432 2.577225 0.000000 3.438068 2.901498 4.594315 4.720515 2.175380 1.109663 2.838651 2.136408 3.090360 3.390054 4.338063 5.614700 2.454154 1.774612 0.000000 3.360956 4.655513 2.861137 5.440729 2.168646 2.857896 1.108676 3.391376 3.124295 2.150306 4.420803 5.095910 2.441379 3.879825 2.718995 0.000000 2.563870 5.216523 2.562001 5.779660 2.174086 3.486907 1.102767 3.915493 3.419840 2.142578 4.640181 5.111183 2.561018 4.346859 3.859569 1.778785 0.000000 0.990793 4.115731 4.944424 5.579278 2.033601 2.675266 3.274691 3.371615 3.937439 3.922877 5.084880 6.151024 2.415334 2.525695 3.657514 4.142238 3.498602 0.000000 4.776326 1.350896 4.648991 1.124953 4.579519 3.528494 4.777878 2.086367 2.366293 3.845192 1.982184 3.349629 5.557726 3.816039 3.984942 5.223117 5.679432 4.997635 0.000000 5.848806 4.820569 2.557979 3.146916 5.557802 5.433245 4.566558 4.275696 2.933465 3.077909 2.151488 1.104030 6.538842 6.341084 5.677272 4.823057 5.026290 6.632017 4.008949 0.000000 5.177328 4.811962 2.564812 3.153638 5.340079 5.426195 4.536193 4.264295 2.924643 3.057137 2.151310 1.104085 6.396214 6.198298 5.986583 5.158475 4.794485 5.917345 4.008783 1.746415 0.000000 6.355844 4.706294 3.919290 2.438773 6.343562 5.998481 5.690469 4.590018 3.486678 4.168710 2.130219 1.100774 7.419973 6.688785 6.422227 6.145335 6.196692 6.972314 3.544999 1.815657 1.815387 0.000000 1.3192441 0.8341625 0.5755855 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= 138 138 138 138 138 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 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= 4278 NPrTT= 22018 LenC2= 4087 LenP2D= 14442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.76D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.647125113849 -610.533461710929 0.113663402920 -610.848508486976 -0.315046776047 -610.884988610665 -0.036480123688 -610.951676600744 -0.066687990080 -610.956101860271 -0.004425259526 -610.956871275939 -0.000769415668 -610.956988204318 -0.000116928380 -610.956992766633 -0.000004562315 -610.956993668354 -0.000000901721 -610.957112932628 -0.000119264274 -610.957113184971 -0.000000252343 -610.957113100185 0.000000084786 -610.957113202927 -0.000000102742 -610.957113205022 -0.000000002095 -610.957113205098 -0.000000000076 -610.957113205159 -0.000000000061 -610.957113205177 -0.000000000017 -610.957113205 18 6.089980046723e+02 -2.889511944564e+03 9.402048562963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.55535438e-01 1.60776601e+00 -1.59132009e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006497822 -0.018631414 0.022398004 -0.021215783 0.015381539 -0.005808653 0.022758629 -0.046753686 0.005817973 0.018518310 0.002393275 0.043963443 -0.003968047 0.001739344 -0.015652362 0.008710731 0.006984642 -0.004773107 -0.000991526 0.003914948 0.009057649 -0.016867823 0.013290603 0.000017785 -0.023256023 -0.022541447 -0.009496041 -0.000386488 0.034858357 -0.001532887 0.001022205 -0.012443970 -0.021268119 -0.004991242 0.000278959 -0.009205018 -0.006654847 0.002971583 -0.011719158 -0.001056404 0.007414134 0.000751634 -0.001760637 0.003792017 -0.007021898 -0.002490234 0.000180278 -0.006969416 -0.001878077 -0.004017563 -0.000292822 -0.006824338 0.011266039 0.010265242 0.019968856 0.000759065 0.006005578 -0.001314293 -0.000372870 -0.005838564 0.006612163 -0.003698164 0.001168569 0.009567045 0.003234332 0.000132169 0.046753686 0.013470213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.010468016174 -611.010485244209 -0.000017228035 -611.010476056653 0.000009187556 -611.010486812862 -0.000010756209 -611.010487288704 -0.000000475842 -611.010487300028 -0.000000011324 -611.010487302134 -0.000000002105 -611.010487302289 -0.000000000155 -611.010487302295 -0.000000000006 -611.010487302306 -0.000000000010 -611.010487302 10 6.082510135289e+02 -2.882643166546e+03 9.373251547300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.801688 -18.785544 -18.775649 -18.750041 -10.017094 -10.012954 -9.995786 -9.979687 -9.931654 -9.930372 -9.915269 -9.903132 -1.007447 -0.961931 -0.947939 -0.943188 -0.769507 -0.726779 -0.681991 -0.678369 -0.591432 -0.555438 -0.542706 -0.517642 -0.477984 -0.450121 -0.439471 -0.427945 -0.411530 -0.400136 -0.394809 -0.385128 -0.377828 -0.366190 -0.351641 -0.349004 -0.338601 -0.326152 -0.320899 -0.314029 -0.294741 -0.245388 -0.234307 -0.230483 -0.201970 -0.107289 -0.080350 0.023365 0.037398 0.073598 0.093688 0.098919 0.104134 0.113093 0.114712 0.138851 0.146013 0.149931 0.162159 0.164815 0.177823 0.182974 0.187586 0.204431 0.210373 0.228452 0.242977 0.245971 0.259083 0.277853 0.286263 0.295126 0.317581 0.319523 0.332867 0.336230 0.344311 0.354542 0.374519 0.384653 0.387049 0.404497 0.424083 0.430116 0.442757 0.471893 0.478050 0.490336 0.497872 0.513820 0.520942 0.545292 0.594483 0.621825 0.634148 0.696857 0.710332 0.715427 0.740949 0.763953 0.783898 0.788361 0.810139 0.858116 0.877379 0.895209 0.904797 0.950599 0.963531 0.974382 1.001803 1.023835 1.051195 1.075084 1.082187 1.090323 1.106192 1.127217 1.146300 1.161525 1.182689 1.300999 1.339240 1.368267 1.639439 1.672574 1.711361 1.778144 22.295023 22.507464 22.536010 22.559688 22.618883 22.631482 22.648826 22.694529 41.488177 41.509147 41.533307 41.574417 29.115258 29.116259 29.118427 29.116889 15.957318 15.956204 15.956199 15.960807 15.954485 15.952193 15.954385 15.954352 2.422207 2.695915 2.539980 2.581604 1.676793 1.684596 1.547165 1.575797 1.631367 1.745681 1.735232 1.580740 1.464190 1.578158 1.415678 1.322760 1.233927 1.575940 1.674358 1.333750 1.823559 1.520885 1.593818 1.619327 1.716723 2.023486 1.899231 1.670188 2.092656 2.326378 2.143848 2.191644 2.375148 2.013675 2.080538 1.426416 1.851580 1.588423 1.715961 1.370313 1.434577 1.473235 1.591481 1.230749 1.302938 1.673135 1.366733 1.570430 1.183293 1.466570 1.746488 2.128863 1.539637 1.965682 1.556246 1.388915 1.646728 1.468978 1.610382 1.455942 1.369423 1.583349 1.846913 2.119165 2.642177 1.543207 2.473546 2.295665 2.465777 2.599959 1.466449 1.809649 2.271951 2.216660 2.032818 2.184687 1.826949 2.984893 2.930168 2.327136 2.044923 2.243244 2.321800 2.528027 2.565423 2.442968 2.545780 2.597041 2.289429 2.562993 2.674964 3.090880 3.001765 3.015382 2.801837 2.722818 2.988047 2.893126 2.781459 2.586739 2.769659 2.590986 2.970381 2.813854 2.889204 2.767657 2.673590 2.822637 2.971161 2.753893 2.732126 2.899662 5.257272 4.978494 5.040606 5.204909 57.417017 57.416110 57.406205 57.412408 57.390688 57.382953 57.387630 57.382688 105.850554 105.846024 105.844433 105.841684 6.082510135289D+02 PT3462.200S Thu Sep 7 09:41:01 2017 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 O O O O C C C C C C C C H H H H H H H H H H -0.410540 -0.388409 -0.190089 -0.139573 -0.117164 -0.506868 -0.531734 0.207098 -0.025872 0.108779 0.008668 -0.723900 0.223011 0.245206 0.244915 0.241372 0.277576 0.344043 0.373131 0.241164 0.279552 0.239636 0.00000 -10.01295 -9.99579 -9.97969 -9.93165 -9.93037 -9.91527 -9.90313 -1.00745 -0.96193 -0.94794 -0.94319 -0.76951 -0.72678 -0.68199 -0.67837 -0.59143 -0.55544 -0.54271 -0.51764 -0.47798 -0.45012 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13237 0.85945 0.94586 0.92521 1.29109 1.18263 0.95857 0.49439 0.42220 0.22849 1.13244 0.85927 0.95629 0.91304 1.21767 1.10697 1.07471 0.36278 0.31598 0.41538 1.13252 0.85916 0.97263 0.87903 1.27964 1.10620 0.98363 0.38777 0.27734 0.36137 1.13237 0.85933 0.95472 0.90007 1.24753 1.04799 1.13667 0.42009 0.21319 0.44644 1.17446 0.81415 0.73882 0.58154 0.94268 0.87402 0.71994 0.19583 0.06253 -0.00817 1.17423 0.81412 0.72578 0.65784 0.86237 0.90392 0.93170 0.08804 0.11315 0.27462 1.17424 0.81410 0.72738 0.64469 0.86496 0.92030 0.91002 0.10570 0.17460 0.17665 1.17463 0.81377 0.78861 0.34593 0.92671 0.84891 0.68260 -0.03250 0.04486 0.15638 1.17419 0.81399 0.73595 0.47575 0.88230 0.89414 0.88527 -0.06148 -0.02044 0.28695 1.17463 0.81373 0.78875 0.36866 0.91064 0.85880 0.68888 0.05601 0.07904 0.16784 1.17467 0.81379 0.79476 0.33667 0.94127 0.82944 0.67096 0.02049 -0.01214 0.14704 1.17416 0.81429 0.72912 0.71078 0.90319 0.90951 0.93836 0.18353 0.15515 0.22131 0.51717 0.26557 0.50697 0.23530 0.50346 0.25042 0.50591 0.25812 0.50471 0.21882 0.48918 0.16714 0.41709 0.20579 0.49841 0.23809 0.49834 0.23494 0.50639 0.25166 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 O O O O C C C C C C C C H H H H H H H H H H -0.440259 -0.354536 -0.239287 -0.358409 -0.095788 -0.545772 -0.512638 0.250094 -0.066613 0.093021 0.283049 -0.739391 0.217257 0.257727 0.246117 0.235976 0.276476 0.343680 0.377126 0.263504 0.266720 0.241945 0.00000 -1.22254683e+00 5.51806473e-01 -2.49756909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1074 1.4026 -0.6348 3.4679 -60.1812 -82.8943 -67.9831 -7.4683 0.2838 -1.1785 10.1717 -12.5414 2.3698 -7.4683 0.2838 -1.1785 -24.4783 -49.9336 53.6199 -10.0795 -17.8202 15.2458 -9.1440 -5.8047 22.5476 -8.4340 -1388.5817 -930.6111 -248.3612 -92.7467 31.3330 -6.4497 -89.6854 42.4157 -55.7184 -376.2132 -258.1048 -190.9031 0.2601 28.4443 -19.5885 0 -611.0104873 6.244E-9 6.104E-5 7.562376,-9.3242278,1.7618518,-5.5524869,0.2109736,-0.876222 C01 [X(C8H10O4)] -1.2225468 0.5518065 -0.2497569 @ 0.000044526 -0.000014359 0.000025471 -0.000282909 0.000128677 0.000013276 -0.000025190 0.000022158 0.000025468 -0.000001937 -0.000068285 -0.000004599 0.000017464 0.000078219 -0.000053185 0.000037707 -0.000047517 0.000044239 -0.000005995 -0.000099257 -0.000024866 0.000108108 -0.000056720 0.000003735 -0.000141901 0.000042896 -0.000007997 0.000000705 -0.000030578 -0.000012762 0.000101280 -0.000019144 0.000045559 -0.000044276 -0.000047400 -0.000052327 -0.000000499 -0.000000619 0.000012330 -0.000001690 -0.000008991 -0.000025055 -0.000025073 0.000027454 -0.000032088 0.000021958 0.000031024 -0.000000349 -0.000024203 0.000023856 0.000000996 -0.000031031 0.000011307 0.000004199 0.000211947 -0.000030813 0.000002511 0.000013845 0.000014624 0.000031697 0.000009533 0.000033278 0.000022235 0.000017631 0.000010188 -0.000018489 160.08319999999998 AuxInfo=1/0/N:12,6,7,11,5,8,10,9,4,1,2,3/E:(2,3)(6,7)(11,12)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:22OO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s3s7s9;s4s9;s11;s5;s6;s6;s7;s7;s1;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000169880 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:12,6,7,11,5,8,10,9,4,1,2,3/E:(2,3)(6,7)(11,12)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:22OO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s3s7s9;s4s9;s11;s5;s6;s6;s7;s7;s1;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25357.inp" -scrdir="/scratch/" chk=000169880-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 000169880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000299 0.000075 0.013912 0.003337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.840931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 726.0565043761 140 328 140 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 0 160.08319999999998 AuxInfo=1/0/N:12,6,7,11,5,8,10,9,4,1,2,3/E:(2,3)(6,7)(11,12)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:22OO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s3s7s9;s4s9;s11;s5;s6;s6;s7;s7;s1;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.037830 0.000000 4.000187 4.816742 0.000000 5.208854 2.406713 4.273689 0.000000 1.474592 3.698767 3.715798 5.084665 0.000000 2.491435 2.422074 4.250204 4.269414 1.541259 0.000000 2.394734 4.247615 2.421599 4.975771 1.531735 2.531440 0.000000 3.052047 1.313120 3.713086 2.756317 2.538311 1.513564 2.935577 0.000000 3.301244 2.403918 2.418475 2.393036 2.929832 2.580213 2.584628 1.447593 0.000000 3.037057 3.744178 1.270931 3.759282 2.582470 2.981236 1.535499 2.539972 1.479142 0.000000 4.509743 2.792000 2.939315 1.339785 4.343445 3.871828 3.926027 2.466847 1.438145 2.552749 0.000000 5.455298 4.285466 2.826902 2.398911 5.385153 5.188673 4.630842 3.890261 2.612813 3.099025 1.497475 0.000000 2.127609 4.553726 4.566676 6.131273 1.110372 2.175299 2.174394 3.482969 3.986714 3.523434 5.415715 6.444843 0.000000 2.759653 2.532046 5.254168 4.725341 2.210142 1.105421 3.505159 2.135628 3.429101 3.986573 4.575135 5.972432 2.577225 0.000000 3.438068 2.901498 4.594315 4.720514 2.175379 1.109663 2.838650 2.136408 3.090360 3.390055 4.338063 5.614700 2.454154 1.774612 0.000000 3.360956 4.655513 2.861137 5.440729 2.168645 2.857896 1.108676 3.391376 3.124296 2.150307 4.420803 5.095910 2.441378 3.879825 2.718995 0.000000 2.563870 5.216524 2.562001 5.779660 2.174087 3.486907 1.102768 3.915494 3.419840 2.142578 4.640181 5.111183 2.561019 4.346859 3.859570 1.778786 0.000000 0.990793 4.115732 4.944424 5.579278 2.033601 2.675266 3.274691 3.371615 3.937440 3.922878 5.084880 6.151024 2.415334 2.525696 3.657514 4.142238 3.498602 0.000000 4.776327 1.350896 4.648992 1.124953 4.579519 3.528494 4.777878 2.086367 2.366294 3.845193 1.982185 3.349629 5.557726 3.816039 3.984942 5.223117 5.679433 4.997636 0.000000 5.848806 4.820570 2.557979 3.146916 5.557802 5.433244 4.566558 4.275696 2.933464 3.077909 2.151488 1.104030 6.538842 6.341084 5.677272 4.823057 5.026290 6.632017 4.008950 0.000000 5.177328 4.811962 2.564812 3.153638 5.340079 5.426194 4.536193 4.264295 2.924642 3.057136 2.151310 1.104086 6.396214 6.198297 5.986582 5.158475 4.794485 5.917344 4.008784 1.746415 0.000000 6.355845 4.706294 3.919291 2.438774 6.343563 5.998481 5.690469 4.590019 3.486678 4.168710 2.130220 1.100774 7.419974 6.688786 6.422227 6.145336 6.196692 6.972315 3.544999 1.815658 1.815387 0.000000 C8H10O4 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 0 160.08319999999998 AuxInfo=1/0/N:12,6,7,11,5,8,10,9,4,1,2,3/E:(2,3)(6,7)(11,12)/CRV:4.3,6.3,7.3,8.3,11.1,12.1/rA:22OO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s8;s3s7s9;s4s9;s11;s5;s6;s6;s7;s7;s1;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3192440 0.8341625 0.5755855 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= 4278 NPrTT= 22018 LenC2= 4087 LenP2D= 14442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.76D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.723803010270 -610.707780228048 0.016022782222 -610.233283670495 0.474496557553 -610.877587536485 -0.644303865990 -610.905027805160 -0.027440268675 -610.934777296195 -0.029749491035 -610.999288383569 -0.064511087373 -611.009691448938 -0.010403065370 -611.010271967101 -0.000580518162 -611.010428069641 -0.000156102540 -611.010436767093 -0.000008697453 -611.010441693407 -0.000004926314 -611.010464628450 -0.000022935043 -611.010463778189 0.000000850262 -611.010465073107 -0.000001294919 -611.010465090098 -0.000000016990 -611.010465117405 -0.000000027308 -611.010465119294 -0.000000001889 -611.010465119495 -0.000000000201 -611.010465119495 0.000000000000 -611.010465119482 0.000000000013 -611.010465119 21 6.082511702232e+02 -2.882643626030e+03 9.373254863109e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 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= 6.20D-15 1.45D-09 XBig12= 2.60D+02 8.76D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 1.28D+02 1.79D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 3.02D-01 5.77D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 1.87D-04 1.44D-03. 44 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 1.47D-08 1.17D-05. 5 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.55D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 4.95D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.018 -4.910 111.621 -7.999 -0.702 65.112 203.963 -7.908 251.350 -20.199 -0.944 108.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT798.500S Thu Sep 7 09:44:29 2017 -18.80168 -18.78554 -18.77565 -18.75003 -10.01709 -10.01294 -9.99577 -9.97968 -9.93166 -9.93035 -9.91527 -9.90313 -1.00744 -0.96192 -0.94794 -0.94319 -0.76950 -0.72678 -0.68199 -0.67837 -0.59143 -0.55543 -0.54270 -0.51764 -0.47798 -0.45012 -0.43947 -0.42794 -0.41153 -0.40013 -0.39480 -0.38513 -0.37782 -0.36619 -0.35164 -0.34900 -0.33860 -0.32615 -0.32090 -0.31402 -0.29474 -0.24539 -0.23430 -0.23048 -0.20196 -0.10728 -0.08035 0.02336 0.03740 0.07361 0.09369 0.09892 0.10413 0.11310 0.11472 0.13887 0.14601 0.14994 0.16216 0.16481 0.17783 0.18298 0.18759 0.20444 0.21038 0.22848 0.24301 0.24601 0.25913 0.27791 0.28630 0.29512 0.31761 0.31953 0.33290 0.33624 0.34433 0.35460 0.37452 0.38466 0.38707 0.40451 0.42407 0.43016 0.44277 0.47189 0.47805 0.49036 0.49790 0.51383 0.52095 0.54531 0.59447 0.62186 0.63414 0.69691 0.71036 0.71544 0.74094 0.76398 0.78389 0.78834 0.81016 0.85813 0.87738 0.89522 0.90483 0.95062 0.96353 0.97439 1.00181 1.02385 1.05120 1.07509 1.08222 1.09035 1.10622 1.12722 1.14631 1.16156 1.18272 1.30101 1.33925 1.36829 1.63944 1.67257 1.71136 1.77814 22.29504 22.50747 22.53602 22.55970 22.61889 22.63148 22.64883 22.69455 41.48817 41.50915 41.53331 41.57442 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 O O O O C C C C C C C C H H H H H H H H H H -0.440248 -0.354575 -0.239317 -0.358419 -0.095806 -0.545841 -0.512657 0.250109 -0.066452 0.092982 0.283064 -0.739399 0.217255 0.257744 0.246128 0.235979 0.276475 0.343684 0.377133 0.263500 0.266719 0.241942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.096564 -0.354575 -0.239317 0.018714 0.121449 -0.041969 -0.000203 0.250109 -0.066452 0.092982 0.283064 0.032762 0.00000 1.16337605e+00 -4.96730616e-01 -5.11657075e-01 1.20017743e+02 -4.90950729e+00 1.11621267e+02 -7.99863566e+00 -7.02028509e-01 6.51116765e+01 -13.4202 -7.2495 -0.0002 0.0007 0.0009 6.3394 57.1351 70.4983 116.4399 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 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