Gaussian 09 GINC-KIMIK2033 CBGUSER 000174052 EM64L-G09RevD.01 23-Sep-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 186.10059999999993 0 1 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OOO1ONCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;;s5s6;s6;s8;s8;s1s3s7;s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22413.inp" -scrdir="/scratch/" chk=000174052.chk nprocshared=4 mem=7500MB #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 000174052 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 1 1 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 11 23 5 24 11 14 25 7 20 7 8 15 16 11 17 9 10 12 18 13 19 14 21 14 22 1.3585 0.981 1.4496 0.9722 1.2244 1.3609 0.9727 1.461 1.0194 1.5367 1.5113 1.0987 1.0991 1.5191 1.0981 1.3848 1.385 1.3948 1.0861 1.3949 1.0861 1.395 1.0867 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 14 2 2 7 7 7 7 8 8 15 5 5 5 6 6 11 6 6 9 8 8 12 8 8 13 1 1 3 9 9 14 10 10 14 4 4 12 1 2 4 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 13 13 13 14 14 14 23 24 25 7 20 20 8 15 16 15 16 16 6 11 17 11 17 17 9 10 10 12 18 18 13 19 19 3 7 7 14 21 21 14 22 22 12 13 13 111.8819 99.4971 108.9045 105.2873 100.7541 109.9638 112.8721 110.7381 110.3324 109.466 107.7666 105.3521 109.7746 106.6147 108.8022 112.0895 110.4265 109.0133 119.2716 119.2738 121.4546 119.2758 121.3096 119.4145 119.2727 121.2612 119.4659 122.771 112.3545 124.8543 120.005 119.283 120.7119 119.9989 119.6688 120.3323 119.9838 120.0232 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 25 25 2 2 2 20 20 20 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 5 5 6 6 17 17 6 6 10 10 6 6 9 9 8 8 18 18 8 8 19 19 9 9 21 21 10 10 22 22 1 1 2 2 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 5 5 14 14 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 7 7 20 12 13 6 11 17 6 11 17 5 11 17 5 11 17 5 11 17 9 10 9 10 9 10 1 3 1 3 1 3 12 18 12 18 13 19 13 19 14 21 14 21 14 22 14 22 4 13 4 13 4 12 4 12 -0.7513 -179.1902 130.432 -115.2254 0.0216 179.9992 168.3068 -70.0714 47.3635 60.5429 -177.8353 -60.4003 -159.777 81.9397 -39.8184 77.0982 -41.1851 -162.9432 -39.1464 -157.4297 80.8122 -90.0143 89.999 33.8145 -146.1722 147.9011 -32.0856 146.5746 -31.8258 -93.2843 88.3152 29.2794 -149.1211 -179.9878 -0.1618 -0.0014 179.8246 179.9947 -0.1787 0.0083 179.8349 -0.0074 179.9639 -179.8367 0.1346 -0.0063 179.9566 -179.8361 0.1268 179.9869 0.0092 0.016 -179.9617 -179.98 -0.0023 0.0574 -179.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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= 5208 LenP2D= 17885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.51D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00234 0.00553 0.00724 0.00977 0.01596 0.02153 0.02156 0.02156 0.02165 0.02176 0.02186 0.02211 0.02228 0.02229 0.02286 0.03808 0.04144 0.04872 0.05110 0.05252 0.05475 0.06275 0.09187 0.12497 0.13073 0.15757 0.15951 0.15998 0.16006 0.16048 0.16163 0.16350 0.17265 0.18823 0.21817 0.22048 0.22821 0.24206 0.24573 0.24882 0.24925 0.25198 0.26970 0.29818 0.30754 0.31841 0.33771 0.33881 0.34224 0.35203 0.35206 0.35274 0.35426 0.37480 0.42057 0.42450 0.43137 0.44273 0.46288 0.46681 0.48044 0.49309 0.51078 0.51962 0.52841 0.53040 0.54031 0.92973 RFO step: Lambda=-3.17854786D-07. 1 2 3 0.00217767 0.00000471 0.00000000 0.00000372 0.00000133 0.00000133 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 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 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 2.63719 1.88217 2.83712 1.87809 2.36129 2.65810 1.86946 2.81330 1.95856 2.95790 2.87248 2.08695 2.09514 2.88761 2.09667 2.67562 2.68302 2.66921 2.07239 2.66058 2.07348 2.67417 2.07519 2.67235 2.06731 1.91167 1.77482 1.93495 1.88612 1.79740 1.90578 1.99092 1.87205 1.86384 1.94080 1.91905 1.87177 1.86110 1.89350 1.98180 1.93298 1.91941 1.87558 2.10674 2.11371 2.06270 2.11580 2.08651 2.08087 2.11928 2.08797 2.07593 2.13965 1.92737 2.21596 2.08521 2.09584 2.10212 2.08423 2.12292 2.07603 2.14602 2.03801 2.09915 -0.04319 3.07794 1.93055 -2.33725 0.00010 3.13620 3.13670 -1.06381 1.02011 1.19358 -3.00693 -0.92301 -3.13307 1.09327 -0.97722 0.99271 -1.06413 -3.13463 -1.00934 -3.06618 1.14651 -1.77933 1.35429 0.34047 -2.80909 2.41088 -0.73868 2.55141 -0.61176 -1.69482 1.42519 0.40204 -2.76112 3.13082 -0.01370 -0.00304 3.13563 -3.13019 0.01537 0.00364 -3.13400 0.00008 3.13586 -3.13860 -0.00281 -0.00125 -3.13935 3.13641 -0.00169 3.13832 0.00240 0.00255 -3.13336 -3.13808 -0.00183 0.00011 3.13637 0.00024 0.00002 0.00009 -0.00002 -0.00008 0.00011 0.00001 -0.00009 0.00002 0.00005 -0.00010 -0.00005 0.00001 0.00002 -0.00005 -0.00007 0.00001 -0.00007 0.00001 -0.00009 0.00000 -0.00009 -0.00005 0.00000 -0.00003 -0.00008 0.00008 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00000 0.00006 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00012 0.00000 0.00002 -0.00007 0.00000 0.00004 0.00004 -0.00023 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00012 0.00014 0.00000 -0.00020 0.00021 -0.00015 -0.00025 0.00012 0.00004 -0.00004 0.00009 0.00006 -0.00003 0.00002 0.00000 -0.00023 0.00012 0.00010 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00005 0.00002 -0.00009 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00000 0.00002 -0.00002 -0.00006 0.00025 -0.00056 -0.00072 -0.00025 -0.00014 -0.00007 -0.00034 -0.00020 -0.00013 -0.00040 -0.00026 0.00005 0.00016 0.00010 0.00017 0.00029 0.00023 0.00003 0.00015 0.00008 -0.00106 -0.00099 -0.00111 -0.00103 -0.00100 -0.00093 -0.00104 -0.00071 -0.00119 -0.00086 -0.00111 -0.00078 0.00019 0.00011 0.00012 0.00004 -0.00020 -0.00006 -0.00013 0.00001 -0.00004 -0.00003 0.00005 0.00006 0.00005 0.00007 -0.00009 -0.00007 0.00007 -0.00004 0.00006 -0.00006 -0.00007 0.00004 -0.00009 0.00002 0.00028 0.00003 0.00022 -0.00002 -0.00003 0.00020 0.00003 -0.00010 0.00008 0.00015 -0.00015 -0.00013 0.00004 0.00015 -0.00016 -0.00010 0.00006 -0.00010 0.00003 -0.00014 0.00001 -0.00013 -0.00011 0.00003 -0.00005 -0.00035 0.00015 -0.00011 0.00000 0.00000 -0.00010 -0.00013 -0.00014 0.00040 0.00008 -0.00005 -0.00016 0.00035 -0.00007 -0.00026 -0.00022 0.00021 -0.00002 0.00009 0.00003 -0.00013 0.00016 -0.00021 0.00005 0.00004 -0.00004 0.00000 -0.00015 0.00006 0.00008 -0.00011 0.00005 0.00007 -0.00005 0.00015 -0.00010 0.00008 -0.00015 0.00008 0.00018 -0.00005 0.00137 0.00127 -0.00047 -0.00046 -0.00031 -0.00042 -0.00066 -0.00027 -0.00038 -0.00062 0.00068 0.00067 0.00070 0.00076 0.00076 0.00079 0.00082 0.00081 0.00084 -0.00065 -0.00080 -0.00087 -0.00101 -0.00104 -0.00119 -0.00475 -0.00500 -0.00448 -0.00474 -0.00437 -0.00462 -0.00028 0.00015 -0.00014 0.00029 0.00019 0.00007 0.00005 -0.00007 0.00013 0.00028 -0.00030 -0.00015 0.00004 -0.00005 0.00016 0.00007 -0.00002 -0.00003 -0.00017 -0.00018 -0.00006 -0.00005 0.00003 0.00004 0.00010 0.00003 0.00034 -0.00002 -0.00001 0.00013 0.00003 -0.00006 0.00012 -0.00008 -0.00015 -0.00012 0.00005 0.00017 -0.00016 -0.00009 0.00002 -0.00012 0.00003 -0.00014 0.00002 -0.00015 -0.00010 0.00002 -0.00006 -0.00023 0.00030 -0.00011 -0.00020 0.00021 -0.00025 -0.00038 -0.00002 0.00044 0.00004 0.00004 -0.00010 0.00033 -0.00005 -0.00027 -0.00045 0.00033 0.00008 0.00007 0.00004 -0.00011 0.00016 -0.00019 0.00004 0.00003 -0.00001 -0.00002 -0.00009 0.00009 0.00000 -0.00011 0.00006 0.00005 -0.00002 0.00010 -0.00008 0.00007 -0.00013 0.00006 0.00012 0.00020 0.00081 0.00055 -0.00072 -0.00059 -0.00038 -0.00076 -0.00086 -0.00040 -0.00078 -0.00088 0.00072 0.00083 0.00080 0.00094 0.00105 0.00102 0.00085 0.00095 0.00093 -0.00171 -0.00178 -0.00197 -0.00205 -0.00204 -0.00212 -0.00579 -0.00570 -0.00568 -0.00559 -0.00548 -0.00540 -0.00009 0.00026 -0.00001 0.00033 0.00000 0.00001 -0.00008 -0.00007 0.00009 0.00025 -0.00025 -0.00009 0.00009 0.00001 0.00008 0.00000 0.00005 -0.00008 -0.00011 -0.00024 -0.00013 -0.00001 -0.00006 0.00006 2.63729 1.88220 2.83746 1.87806 2.36128 2.65823 1.86949 2.81323 1.95868 2.95782 2.87232 2.08682 2.09520 2.88778 2.09651 2.67553 2.68304 2.66909 2.07242 2.66044 2.07350 2.67403 2.07509 2.67237 2.06726 1.91144 1.77512 1.93484 1.88592 1.79761 1.90553 1.99054 1.87204 1.86428 1.94084 1.91908 1.87167 1.86142 1.89345 1.98153 1.93253 1.91974 1.87566 2.10682 2.11375 2.06259 2.11595 2.08632 2.08091 2.11930 2.08796 2.07591 2.13956 1.92746 2.21596 2.08510 2.09590 2.10216 2.08421 2.12302 2.07595 2.14609 2.03787 2.09921 -0.04307 3.07814 1.93136 -2.33671 -0.00062 3.13561 3.13632 -1.06457 1.01925 1.19318 -3.00771 -0.92389 -3.13235 1.09411 -0.97642 0.99365 -1.06309 -3.13361 -1.00850 -3.06523 1.14743 -1.78104 1.35251 0.33849 -2.81114 2.40884 -0.74080 2.54562 -0.61746 -1.70050 1.41960 0.39656 -2.76652 3.13073 -0.01344 -0.00305 3.13596 -3.13019 0.01537 0.00356 -3.13406 0.00017 3.13612 -3.13885 -0.00290 -0.00116 -3.13934 3.13649 -0.00169 3.13837 0.00232 0.00244 -3.13361 -3.13821 -0.00183 0.00006 3.13644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000039 0.009106 0.002178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.571660e-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 1 1 2 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 11 23 5 24 11 14 25 7 20 7 8 15 16 11 17 9 10 12 18 13 19 14 21 14 22 1.3955 0.996 1.5013 0.9938 1.2495 1.4066 0.9893 1.4887 1.0364 1.5653 1.5201 1.1044 1.1087 1.5281 1.1095 1.4159 1.4198 1.4125 1.0967 1.4079 1.0972 1.4151 1.0981 1.4141 1.094 -DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 5 14 2 2 7 7 7 7 8 8 15 5 5 5 6 6 11 6 6 9 8 8 12 8 8 13 1 1 3 9 9 14 10 10 14 4 4 12 1 2 4 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 13 13 13 14 14 14 23 24 25 7 20 20 8 15 16 15 16 16 6 11 17 11 17 17 9 10 10 12 18 18 13 19 19 3 7 7 14 21 21 14 22 22 12 13 13 109.5309 101.69 110.8646 108.067 102.9833 109.1931 114.0711 107.2607 106.7903 111.1997 109.9532 107.2447 106.6329 108.4895 113.5488 110.7516 109.9741 107.463 120.7075 121.1069 118.1841 121.2262 119.5485 119.2252 121.4256 119.6318 118.9423 122.5928 110.4304 126.965 119.4738 120.083 120.4423 119.4178 121.6343 118.9477 122.9579 116.7692 120.2722 -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 = 0.0001|-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 = -0.0001|-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 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 23 23 24 24 25 25 2 2 2 20 20 20 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 5 5 6 6 17 17 6 6 10 10 6 6 9 9 8 8 18 18 8 8 19 19 9 9 21 21 10 10 22 1 1 2 2 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 11 11 5 5 14 14 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 7 7 20 12 13 6 11 17 6 11 17 5 11 17 5 11 17 5 11 17 9 10 9 10 9 10 1 3 1 3 1 3 12 18 12 18 13 19 13 19 14 21 14 21 14 22 14 22 4 13 4 13 4 12 4 -2.4748 176.3528 110.6123 -133.9147 0.0058 179.6912 179.7198 -60.952 58.4481 68.3872 -172.2846 -52.8845 -179.5118 62.6399 -55.9907 56.8781 -60.9703 -179.6009 -57.831 -175.6793 65.6901 -101.9483 77.5954 19.5073 -160.9491 138.1334 -42.323 146.1849 -35.0513 -97.1062 81.6576 23.0354 -158.2008 179.3826 -0.7848 -0.1741 179.6585 -179.3465 0.8804 0.2084 -179.5648 0.0044 179.6718 -179.8287 -0.1613 -0.0715 -179.8715 179.7032 -0.0968 179.8123 0.1376 0.1462 -179.5286 -179.7989 -0.1046 0.0066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OOO1ONCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;;s5s6;s6;s8;s8;s1s3s7;s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678637 0.000000 2.268345 3.121253 0.000000 6.102628 8.481476 7.759424 0.000000 3.534755 1.449598 2.744228 7.756793 0.000000 3.262229 3.686588 3.282452 5.641793 2.452588 0.000000 2.392251 2.313600 2.435723 6.397904 1.461026 1.536694 0.000000 3.394768 4.793327 4.215934 4.130503 3.778635 1.511291 2.539832 0.000000 3.292380 5.641582 4.308987 3.658370 4.697874 2.499644 3.350320 1.384792 0.000000 4.345604 5.330915 5.397916 3.658713 4.446793 2.499813 3.350332 1.384958 2.416059 0.000000 1.358489 2.806070 1.224419 6.741603 2.389858 2.534706 1.519080 3.261214 3.478100 4.339500 0.000000 4.194927 6.814156 5.565077 2.386609 5.969832 3.781321 4.576207 2.398339 1.394764 2.789774 4.682557 0.000000 5.063829 6.559335 6.445279 2.387013 5.774437 3.781584 4.576315 2.398577 2.789868 1.394916 5.353632 2.416134 0.000000 4.999939 7.213399 6.516046 1.360928 6.424778 4.280865 5.079563 2.769574 2.416106 2.416094 5.496332 1.395045 1.394965 0.000000 3.537564 4.179215 3.041264 6.096398 2.858618 1.098676 2.182701 2.144236 2.641685 3.337346 2.663659 4.006186 4.495604 4.761000 0.000000 4.265086 3.877143 4.112496 6.068148 2.564507 1.099124 2.177902 2.122688 3.326621 2.604305 3.452837 4.477950 3.971059 4.733396 1.747734 0.000000 2.471801 2.427795 3.242949 6.064848 2.091557 2.178331 1.098105 2.661481 3.558838 3.079065 2.144840 4.557068 4.193165 4.819382 3.076971 2.661013 0.000000 3.054553 5.639277 3.728947 4.531234 4.690078 2.716332 3.424284 2.158778 1.086071 3.404162 3.149911 2.147752 3.875896 3.396337 2.467122 3.676080 3.877503 0.000000 4.861952 5.067977 5.720364 4.532274 4.228433 2.715707 3.421156 2.158445 3.403839 1.086095 4.679758 3.875833 2.148459 3.396702 3.674704 2.424064 3.054356 4.307699 0.000000 4.332024 1.921431 3.746493 7.845228 1.019369 2.659036 2.047120 3.926848 5.054565 4.319351 3.295034 6.260797 5.683924 6.525231 3.228202 2.349309 2.386039 5.219418 3.864595 0.000000 4.607880 7.586295 5.980350 2.641535 6.776787 4.645259 5.372053 3.380181 2.146891 3.876453 5.219693 1.086739 3.405724 2.162340 4.699620 5.419311 5.414680 2.459711 4.962531 7.163562 0.000000 5.966633 7.178672 7.393584 2.635670 6.472229 4.649460 5.375894 3.382963 3.876508 2.151092 6.268418 3.403142 1.086654 2.158191 5.435737 4.666193 4.865355 4.962546 2.467050 6.252034 4.308232 0.000000 0.980985 4.305455 2.389863 6.617141 4.267442 4.092282 3.264748 4.212722 3.866459 5.227410 1.949660 4.670764 5.847463 5.606989 4.183853 5.128375 3.427660 3.421173 5.807894 5.145477 4.877878 6.773884 0.000000 4.118033 0.972187 3.046688 9.264385 1.873910 4.236381 2.939278 5.466896 6.222865 6.134634 3.119299 7.462386 7.389058 7.976610 4.516797 4.437972 3.280951 6.073594 5.907921 2.445735 8.172843 8.057415 4.584743 0.000000 6.195534 8.900101 7.852596 0.972661 8.172307 6.027298 6.768160 4.539632 3.779048 4.327909 6.912612 2.390672 3.188161 1.912053 6.349091 6.569950 6.519638 4.474828 5.288002 8.362720 2.217609 3.579476 6.580548 9.630898 0.000000 1.5263219 0.3436931 0.3093319 -10.03459 -9.96674 -9.94683 -9.91211 -9.90751 -9.90678 -9.90621 -9.90591 -9.90214 -1.03758 -0.99537 -0.98942 -0.94863 -0.80342 -0.78714 -0.71331 -0.69013 -0.66357 -0.62215 -0.57722 -0.55810 -0.53912 -0.50648 -0.47430 -0.46683 -0.45033 -0.43032 -0.42251 -0.41104 -0.40328 -0.39841 -0.38575 -0.37450 -0.36811 -0.35755 -0.34622 -0.33597 -0.31804 -0.31466 -0.29791 -0.29489 -0.27943 -0.24262 -0.23604 -0.23061 -0.19857 -0.19577 -0.04638 -0.04173 -0.02150 0.03286 0.03737 0.03886 0.06150 0.08182 0.09416 0.10452 0.11803 0.12316 0.13694 0.14726 0.14964 0.15787 0.17218 0.18093 0.19012 0.20320 0.21078 0.22039 0.22971 0.24761 0.27439 0.27684 0.30486 0.31553 0.31968 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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 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 N 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 1.13230 0.85940 0.95238 0.87387 1.22904 1.05201 1.19367 0.44429 0.24015 0.41545 1.13247 0.85930 0.96027 0.92977 1.01757 1.35948 1.02582 0.25365 0.54421 0.35859 1.13249 0.85918 0.97642 0.83318 1.05345 1.25181 1.09132 0.28334 0.38054 0.34294 1.13223 0.85950 0.94694 0.88094 1.09427 1.10248 1.28961 0.32014 0.28583 0.49885 1.15973 0.83042 0.87729 0.83760 0.94620 1.00169 0.97711 0.20611 0.17939 0.27235 1.17421 0.81410 0.72095 0.71790 0.87013 0.93817 0.89046 0.10893 0.27344 0.15135 1.17431 0.81399 0.74202 0.55886 0.83736 0.84726 0.94399 -0.01663 0.08931 0.13081 1.17430 0.81397 0.75323 0.34955 0.88889 0.91771 0.82083 -0.10973 -0.25179 0.10529 1.17435 0.81400 0.75464 0.52081 0.91062 0.92474 0.80238 0.09587 0.13347 0.23251 1.17435 0.81402 0.75223 0.53309 0.90957 0.93044 0.79852 0.09327 0.18350 0.21107 1.17460 0.81389 0.81364 0.20243 0.78788 0.91159 0.75794 0.13000 0.12758 0.12767 1.17428 0.81409 0.74496 0.52698 0.91791 0.90994 0.83244 0.13735 0.14633 0.23647 1.17430 0.81410 0.74914 0.51938 0.91853 0.90902 0.82260 0.10513 0.11521 0.23478 1.17438 0.81402 0.77877 0.26564 0.78256 0.95817 0.82753 0.01906 -0.08019 0.14774 0.51416 0.23484 0.51502 0.26849 0.51394 0.20485 0.52073 0.24291 0.52057 0.23720 0.51526 0.20785 0.51935 0.26088 0.51549 0.23250 0.47842 0.14355 0.49195 0.13457 0.49366 0.15235 1.2571 -0.9039 0.2905 1.5754 -85.8279 -66.3973 -87.4156 -11.2083 4.1241 3.2792 -5.9476 13.4830 -7.5353 -11.2083 4.1241 3.2792 -10.6363 -16.1467 2.7183 15.2227 -24.9955 -6.4998 4.4312 -6.7722 -10.0425 -17.6615 -3158.6409 -568.4553 -301.8119 -255.1333 108.1296 8.4872 34.1240 -5.3996 5.4148 -583.5842 -679.7078 -158.6385 43.6200 4.0670 24.4558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OOO1ONCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;;s5s6;s6;s8;s8;s1s3s7;s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.763774 0.000000 2.321103 3.149668 0.000000 5.871680 8.899423 7.300360 0.000000 3.599801 1.501339 2.872870 7.971111 0.000000 3.306075 3.786707 3.278252 5.767979 2.449564 0.000000 2.402346 2.420057 2.488498 6.553122 1.488732 1.565255 0.000000 3.274828 5.004335 3.934766 4.248113 3.839198 1.520050 2.588714 0.000000 3.579651 5.881433 4.024292 3.751686 4.759432 2.552123 3.542283 1.415878 0.000000 3.822266 5.651546 5.048370 3.696588 4.627393 2.560534 3.337275 1.419794 2.432990 0.000000 1.395543 2.842030 1.249539 6.532977 2.448296 2.545565 1.528059 3.095126 3.498528 4.009424 0.000000 4.329663 7.120468 5.166751 2.479281 6.079735 3.856909 4.762850 2.464425 1.412484 2.819051 4.610065 0.000000 4.532579 6.926926 6.003176 2.402114 5.972936 3.860439 4.608530 2.466277 2.822986 1.407919 5.009908 2.453561 0.000000 4.751071 7.572130 6.048996 1.406606 6.589757 4.362856 5.194662 2.842849 2.442252 2.436779 5.257998 1.415111 1.414144 0.000000 3.777016 4.021502 3.062160 6.265196 2.623175 1.104365 2.166904 2.178134 2.676116 3.455737 2.760001 4.078745 4.630093 4.873180 0.000000 4.218004 4.017217 4.227549 6.229523 2.625434 1.108703 2.163760 2.165638 3.365921 2.759976 3.476110 4.560546 4.127532 4.858871 1.781799 0.000000 2.407643 2.702042 3.302081 6.390734 2.183391 2.206243 1.109510 2.823106 3.952598 3.081223 2.140916 4.970612 4.301755 5.108084 3.092049 2.535903 0.000000 3.763106 5.813059 3.583565 4.643412 4.687588 2.755660 3.678784 2.176895 1.096662 3.430269 3.405880 2.170339 3.919621 3.432726 2.439324 3.668489 4.344050 0.000000 4.168571 5.391211 5.425139 4.564465 4.445598 2.769578 3.319663 2.181795 3.430729 1.097239 4.295762 3.916241 2.163639 3.426392 3.805432 2.613489 2.817274 4.342405 0.000000 4.362654 2.006831 3.892766 8.249786 1.036424 2.704244 2.074850 4.112869 5.216765 4.695153 3.350275 6.508762 6.091872 6.874166 3.023817 2.434297 2.440585 5.268464 4.304519 0.000000 4.968228 7.893070 5.609151 2.746677 6.877321 4.732129 5.610258 3.455912 2.180832 3.917171 5.251057 1.098143 3.450562 2.187049 4.767433 5.495501 5.910876 2.498382 5.014357 7.385766 0.000000 5.283923 7.596313 6.937598 2.594407 6.724175 4.748738 5.389246 3.464304 3.916796 2.189680 5.872710 3.436516 1.093975 2.166599 5.599752 4.865306 4.906100 5.013377 2.512853 6.742572 4.343402 0.000000 0.996003 4.391103 2.404694 6.104965 4.349186 4.100411 3.275781 3.972222 3.959457 4.587533 1.966960 4.561153 5.119246 5.102667 4.399437 5.086872 3.390696 3.991514 5.052355 5.200888 5.004343 5.885955 0.000000 4.015094 0.993842 2.854831 9.344732 1.961221 4.207612 2.933397 5.443819 6.133749 6.265797 2.962013 7.405696 7.513085 8.012724 4.202251 4.568789 3.446989 5.891796 6.135263 2.660254 8.074760 8.262595 4.459338 0.000000 6.214748 9.375340 7.481026 0.989274 8.437334 6.223770 7.033166 4.721972 3.942650 4.419165 6.851644 2.542435 3.243932 1.987061 6.578649 6.780455 6.986674 4.662855 5.372123 8.797736 2.387368 3.566621 6.314138 9.734065 0.000000 1.5758143 0.3330883 0.3125104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 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 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= 5198 LenP2D= 17818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.35D-04 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -703.983803920364 -703.987314934999 -0.003511014635 -704.174459035771 -0.187144100771 -704.018775170257 0.155683865514 -704.248853450497 -0.230078280241 -704.266737407329 -0.017883956831 -704.267727017489 -0.000989610160 -704.267799200727 -0.000072183238 -704.267805940230 -0.000006739504 -704.267807707747 -0.000001767517 -704.267849691745 -0.000041983997 -704.267849873274 -0.000000181530 -704.267849825272 0.000000048002 -704.267849896583 -0.000000071311 -704.267849901848 -0.000000005265 -704.267849902122 -0.000000000274 -704.267849902153 -0.000000000031 -704.267849902154 0.000000000000 -704.267849902 18 7.020737653939e+02 -3.416386110550e+03 1.126531923119e+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= 983040000 MDV= 895774519 LenX= 895774519 LenY= 895747834 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. 4.94597416e-01 -3.55613429e-01 1.14284264e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022638921 0.000633141 -0.019513736 -0.013122097 -0.001265025 -0.022870589 -0.026894962 -0.019625478 0.022060743 0.028237699 0.010081708 -0.013646402 0.005474391 0.007944196 0.018893818 0.006973708 -0.000798424 0.008616555 0.002363486 0.001922990 -0.000888571 -0.035261818 0.004978034 0.012436159 0.010215411 -0.012690941 0.000806783 0.012509656 0.005444695 -0.007439017 0.006113054 0.019472803 -0.004442307 -0.005929909 -0.011441578 0.005686860 0.006965150 0.015806582 -0.007983933 -0.014550208 0.000726839 0.004937498 -0.005432854 -0.002664602 0.002219378 -0.005254355 0.006338904 -0.001588647 0.007579959 -0.001931064 -0.006635616 -0.004482710 -0.003184484 0.002976648 -0.003059384 0.005667804 -0.000101605 0.009975231 0.013312570 0.008999256 0.004645213 -0.007319526 0.000670436 0.005692759 0.001782953 -0.002530234 -0.004307571 -0.011149363 0.000761316 -0.019775303 -0.008516540 -0.002254236 0.008686533 -0.013526193 0.000829445 0.035261818 0.011350539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.285759076465 -704.285953097651 -0.000194021186 -704.285947503807 0.000005593844 -704.285954932159 -0.000007428352 -704.285926914621 0.000028017538 -704.285926753111 0.000000161510 -704.285927145303 -0.000000392192 -704.285927154267 -0.000000008964 -704.285927191487 -0.000000037220 -704.285927193062 -0.000000001575 -704.285927193093 -0.000000000031 -704.285927193113 -0.000000000020 -704.285927193 12 7.010497882370e+02 -3.395786230082e+03 1.116898577337e+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= 983040000 MDV= 895774519 LenX= 895774519 LenY= 895747834 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 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 -18.815267 -18.796972 -18.787592 -18.771451 -14.044759 -10.041611 -9.973042 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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 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 N 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 1.13239 0.85933 0.95685 0.88938 1.21636 1.09264 1.13205 0.45528 0.30515 0.36370 1.13254 0.85925 0.96429 0.93623 1.05549 1.21039 1.10220 0.33763 0.43019 0.41712 1.13254 0.85914 0.97836 0.84631 1.05253 1.17354 1.14801 0.34329 0.31316 0.38076 1.13231 0.85944 0.94878 0.89891 1.06998 1.12103 1.26252 0.32875 0.32533 0.48661 1.15983 0.83039 0.87909 0.85315 0.82791 1.03370 1.02168 0.13155 0.22257 0.32390 1.17426 0.81413 0.72170 0.71518 0.85936 0.93363 0.88231 0.10459 0.25907 0.16126 1.17438 0.81403 0.74064 0.57060 0.81651 0.86012 0.91930 -0.01053 0.13998 0.11619 1.17436 0.81404 0.75107 0.39656 0.87537 0.88415 0.83255 -0.09733 -0.16688 0.01685 1.17440 0.81404 0.75339 0.54984 0.89564 0.88738 0.82539 0.11699 0.13822 0.23501 1.17440 0.81404 0.75202 0.55485 0.89529 0.89960 0.81462 0.08709 0.19901 0.17565 1.17470 0.81388 0.81377 0.23422 0.73951 0.91749 0.75731 0.14756 0.11951 0.10423 1.17433 0.81415 0.74426 0.53276 0.90073 0.89390 0.83929 0.12454 0.17476 0.19059 1.17434 0.81412 0.75003 0.53785 0.90792 0.88069 0.83983 0.10141 0.11907 0.21960 1.17448 0.81405 0.77638 0.32163 0.76174 0.91823 0.84281 0.01923 -0.01942 0.10799 0.50972 0.23448 0.51133 0.27102 0.51009 0.22403 0.51544 0.24188 0.51614 0.25420 0.50526 0.21337 0.51321 0.26725 0.51124 0.23831 0.47284 0.14925 0.48065 0.14260 0.48492 0.16144 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.403117 -0.445341 -0.227651 -0.433646 -0.283762 -0.625495 -0.141226 0.519269 -0.390319 -0.366556 0.177813 -0.389305 -0.344870 0.282872 0.255801 0.217650 0.265881 0.242679 0.229660 0.281374 0.219543 0.250451 0.377909 0.376746 0.353642 0.00000 6.26586970e-01 -2.58677185e-01 2.24981900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5926 -0.6575 0.5718 1.8154 -86.3720 -70.2604 -84.6302 -9.8946 2.7004 2.8017 -5.9511 10.1605 -4.2093 -9.8946 2.7004 2.8017 10.4616 -1.8035 4.0014 23.8616 -45.0920 18.6823 -0.0537 -9.7521 -8.4963 -23.6914 -3237.0769 -550.1896 -376.4378 -40.0171 45.8959 33.9061 13.9835 -0.4864 -5.8800 -592.0584 -685.8885 -134.8119 14.6384 -0.7564 55.3300 0 -704.2859272 7.386E-9 7.659E-5 -4.4245235,7.5540627,-3.1295392,-7.3563688,2.0076543,2.0830142 C01 [X(C9H11N1O4)] 0.626587 -0.2586772 0.2249819 @ 0.000126349 -0.000009066 -0.000245743 -0.000061257 -0.000045852 -0.000003146 0.000058795 0.000023938 -0.000064714 0.000114080 -0.000000046 -0.000066019 0.000097007 -0.000002462 -0.000078469 0.000123509 -0.000065878 0.000016404 -0.000061465 0.000095223 -0.000020636 -0.000127575 -0.000047508 0.000076436 0.000118292 0.000080658 -0.000088684 0.000107363 -0.000046894 -0.000020971 -0.000170009 -0.000004147 0.000318819 0.000012717 -0.000016816 0.000004418 -0.000057067 0.000068579 -0.000012788 -0.000199237 -0.000054443 0.000122692 -0.000004299 0.000042288 -0.000033817 0.000014451 0.000008090 0.000022512 -0.000015754 -0.000026771 0.000039869 -0.000029045 -0.000000253 0.000004235 -0.000002985 -0.000001417 0.000002628 0.000032480 0.000027651 0.000025242 -0.000027470 0.000033841 -0.000016284 0.000006419 -0.000039753 0.000018860 -0.000033874 -0.000020193 0.000025374 -0.000009594 0.000022076 -0.000046099 -0.000011833 -0.000020845 0.000019882 186.10059999999993 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OOO1ONCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;;s5s6;s6;s8;s8;s1s3s7;s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000174052 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OOO1ONCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;;s5s6;s6;s8;s8;s1s3s7;s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25812.inp" -scrdir="/scratch/" chk=000174052-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 000174052 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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| 0.000324 0.000079 0.188763 0.034238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.587633e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.5519692634 162 380 162 52 52 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 0 186.10059999999993 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OOO1ONCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;;s5s6;s6;s8;s8;s1s3s7;s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.763774 0.000000 2.321102 3.149668 0.000000 5.871680 8.899423 7.300360 0.000000 3.599801 1.501339 2.872870 7.971111 0.000000 3.306076 3.786707 3.278252 5.767979 2.449564 0.000000 2.402346 2.420057 2.488497 6.553123 1.488732 1.565256 0.000000 3.274828 5.004336 3.934766 4.248112 3.839199 1.520050 2.588714 0.000000 3.579651 5.881434 4.024292 3.751685 4.759433 2.552123 3.542284 1.415878 0.000000 3.822266 5.651545 5.048369 3.696588 4.627393 2.560534 3.337275 1.419794 2.432989 0.000000 1.395543 2.842030 1.249539 6.532977 2.448296 2.545565 1.528059 3.095126 3.498529 4.009423 0.000000 4.329663 7.120468 5.166750 2.479282 6.079734 3.856909 4.762850 2.464425 1.412483 2.819051 4.610065 0.000000 4.532579 6.926925 6.003175 2.402115 5.972935 3.860438 4.608530 2.466276 2.822985 1.407918 5.009908 2.453561 0.000000 4.751071 7.572130 6.048995 1.406606 6.589757 4.362856 5.194662 2.842849 2.442251 2.436779 5.257998 1.415111 1.414145 0.000000 3.777016 4.021502 3.062160 6.265196 2.623176 1.104365 2.166904 2.178134 2.676116 3.455737 2.760001 4.078744 4.630092 4.873179 0.000000 4.218003 4.017217 4.227548 6.229523 2.625434 1.108702 2.163760 2.165638 3.365921 2.759976 3.476110 4.560545 4.127531 4.858870 1.781799 0.000000 2.407643 2.702043 3.302080 6.390734 2.183391 2.206243 1.109510 2.823106 3.952597 3.081222 2.140916 4.970611 4.301754 5.108083 3.092048 2.535902 0.000000 3.763105 5.813059 3.583565 4.643413 4.687588 2.755661 3.678784 2.176895 1.096662 3.430268 3.405881 2.170339 3.919621 3.432726 2.439323 3.668489 4.344049 0.000000 4.168571 5.391211 5.425139 4.564465 4.445598 2.769578 3.319664 2.181795 3.430730 1.097240 4.295762 3.916242 2.163639 3.426392 3.805432 2.613488 2.817273 4.342405 0.000000 4.362654 2.006830 3.892765 8.249786 1.036424 2.704245 2.074849 4.112869 5.216765 4.695153 3.350275 6.508761 6.091871 6.874165 3.023817 2.434297 2.440585 5.268464 4.304519 0.000000 4.968228 7.893070 5.609151 2.746677 6.877322 4.732129 5.610258 3.455912 2.180833 3.917170 5.251057 1.098143 3.450562 2.187049 4.767433 5.495500 5.910876 2.498382 5.014357 7.385766 0.000000 5.283924 7.596313 6.937597 2.594407 6.724175 4.748738 5.389246 3.464304 3.916796 2.189681 5.872711 3.436516 1.093976 2.166599 5.599752 4.865306 4.906100 5.013377 2.512854 6.742572 4.343402 0.000000 0.996003 4.391104 2.404694 6.104965 4.349186 4.100412 3.275781 3.972223 3.959458 4.587533 1.966961 4.561153 5.119246 5.102666 4.399437 5.086872 3.390696 3.991514 5.052356 5.200888 5.004344 5.885955 0.000000 4.015093 0.993842 2.854830 9.344732 1.961220 4.207612 2.933397 5.443819 6.133749 6.265796 2.962012 7.405695 7.513084 8.012723 4.202251 4.568788 3.446989 5.891796 6.135263 2.660254 8.074760 8.262595 4.459338 0.000000 6.214748 9.375340 7.481026 0.989274 8.437334 6.223770 7.033166 4.721971 3.942649 4.419165 6.851645 2.542436 3.243933 1.987061 6.578648 6.780454 6.986673 4.662855 5.372123 8.797736 2.387368 3.566621 6.314138 9.734064 0.000000 C9H11NO4 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 0 186.10059999999993 AuxInfo=1/0/N:9,10,12,13,6,8,14,7,11,5,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OOO1ONCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;;s5s6;s6;s8;s8;s1s3s7;s9;s10;s4s12s13;s6;s6;s7;s9;s10;s5;s12;s13;s1;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5758145 0.3330883 0.3125104 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= 5198 LenP2D= 17818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.35D-04 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -704.016628352312 -703.996040545314 0.020587806998 -704.181201036356 -0.185160491042 -704.154933991239 0.026267045117 -704.270680815797 -0.115746824559 -704.285176797986 -0.014495982189 -704.285741533238 -0.000564735252 -704.285909748561 -0.000168215323 -704.285913060838 -0.000003312277 -704.285906919570 0.000006141268 -704.285906535074 0.000000384495 -704.285907253127 -0.000000718053 -704.285907273680 -0.000000020553 -704.285907291776 -0.000000018096 -704.285907294357 -0.000000002580 -704.285907294423 -0.000000000067 -704.285907294451 -0.000000000028 -704.285907294 17 7.010498653762e+02 -3.395786374634e+03 1.116898632700e+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=89338980. 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= 7.33D-15 1.28D-09 XBig12= 2.59D+02 1.03D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 8.00D+01 1.53D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 3.27D-01 4.96D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 1.25D-04 1.05D-03. 54 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 1.68D-08 1.38D-05. 6 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 1.79D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 5.86D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.855 -10.488 104.805 13.899 14.193 88.613 264.194 -19.871 196.919 45.865 49.991 177.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1070.100S 2017-09-23T04:15:41.000+02:00 -18.81526 -18.79697 -18.78760 -18.77145 -14.04477 -10.04161 -9.97304 -9.95661 -9.92074 -9.91837 -9.91522 -9.91384 -9.91273 -9.90872 -1.02230 -0.97433 -0.96215 -0.94050 -0.79806 -0.78014 -0.71045 -0.68511 -0.66198 -0.61925 -0.57069 -0.55057 -0.53093 -0.49872 -0.47140 -0.45928 -0.44110 -0.42842 -0.42070 -0.41205 -0.40021 -0.39305 -0.38301 -0.36477 -0.35897 -0.35840 -0.34456 -0.33610 -0.32539 -0.31672 -0.29907 -0.29128 -0.27811 -0.24281 -0.23663 -0.23356 -0.20149 -0.19895 -0.05937 -0.04540 -0.03266 0.00613 0.02794 0.03499 0.05443 0.07941 0.08640 0.09500 0.11155 0.12090 0.12662 0.13831 0.14743 0.15395 0.15994 0.17243 0.17331 0.18485 0.19487 0.20407 0.21853 0.23665 0.25270 0.27029 0.29221 0.30213 0.30544 0.31535 0.32511 0.33689 0.34183 0.35053 0.35610 0.35991 0.37662 0.38183 0.39021 0.40200 0.41178 0.42584 0.43709 0.45707 0.45832 0.46784 0.48058 0.49074 0.49958 0.51312 0.52021 0.54659 0.55729 0.59251 0.59547 0.61715 0.63257 0.64137 0.66123 0.67491 0.69444 0.70615 0.71494 0.72939 0.74145 0.76990 0.78263 0.80530 0.81901 0.84555 0.85667 0.87446 0.90009 0.91218 0.91732 0.93361 0.94946 0.96895 0.97356 1.01609 1.02826 1.04474 1.05423 1.08699 1.14694 1.16963 1.18822 1.22029 1.33368 1.34533 1.44186 1.44961 1.61898 1.63811 1.71354 1.74492 22.28683 22.40162 22.51455 22.56893 22.58876 22.63051 22.65982 22.69387 22.77304 31.45140 41.45021 41.46069 41.51378 41.54150 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.403138 -0.445341 -0.227646 -0.433651 -0.283756 -0.625539 -0.141280 0.519448 -0.390242 -0.366675 0.177841 -0.389376 -0.344844 0.282869 0.255808 0.217644 0.265880 0.242655 0.229665 0.281381 0.219560 0.250438 0.377909 0.376757 0.353633 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 O O O N C C C C C C C C C -0.025229 -0.068584 -0.227646 -0.080018 -0.002375 -0.152087 0.124600 0.519448 -0.147587 -0.137011 0.177841 -0.169816 -0.094406 0.282869 0.00000 -6.44575835e-01 1.73433524e-01 2.53659888e-01 1.55854584e+02 -1.04879772e+01 1.04805308e+02 1.38994401e+01 1.41933921e+01 8.86127261e+01 -12.5986 -5.5296 -0.0008 -0.0006 0.0009 2.1636 11.1174 29.8459 40.7167 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 -10.9870 29.8419 40.7087 53.8548 96.8407 140.2094 178.2060 222.7297 271.2472 301.8016 326.8866 360.2039 398.5790 402.7715 409.2447 431.5812 463.9519 496.8261 532.5409 591.5444 605.8680 636.5023 702.7026 719.7558 740.7247 765.6801 795.1908 811.1413 825.3436 847.8509 925.8649 940.9579 957.4343 980.0828 1003.0591 1012.4089 1051.0609 1102.0975 1118.4546 1144.5935 1168.7996 1179.3523 1217.1364 1240.5565 1249.4302 1260.3930 1281.6996 1304.1751 1323.9909 1377.9452 1393.1970 1427.3861 1443.5344 1471.1816 1506.1454 1599.0150 1628.7382 1667.4057 2981.1277 2982.7137 3062.8694 3110.4681 3121.2403 3137.1081 3170.0884 3369.2276 3511.2546 3542.4062 3582.4930 9.0250 4.8875 5.2770 6.6966 4.9056 5.9540 5.2194 6.1604 4.1937 2.4788 6.4638 1.1159 1.3977 2.5046 2.8089 3.8399 5.1596 4.3507 2.9158 2.5072 1.5564 6.7072 3.7947 3.4888 4.0846 2.9571 2.5376 1.6655 2.0986 2.7101 1.7065 1.6355 1.3638 2.6286 2.9616 3.0484 2.7253 1.4563 2.0629 1.3766 1.1915 1.1109 2.1642 1.3269 2.9488 1.3559 1.3768 1.3890 1.3039 1.4028 5.9567 2.7370 1.2935 1.1029 2.8270 6.4760 6.4853 8.4195 1.0828 1.0644 1.0983 1.0878 1.0901 1.0963 1.0951 1.0757 1.0639 1.0678 1.0660 0.0006 0.0026 0.0052 0.0114 0.0271 0.0690 0.0977 0.1801 0.1818 0.1330 0.4069 0.0853 0.1308 0.2394 0.2772 0.4214 0.6544 0.6327 0.4872 0.5169 0.3366 1.6010 1.1040 1.0649 1.3204 1.0214 0.9454 0.6456 0.8423 1.1478 0.8619 0.8532 0.7366 1.4876 1.7556 1.8409 1.7739 1.0422 1.5204 1.0626 0.9590 0.9103 1.8889 1.2032 2.7122 1.2691 1.3325 1.3919 1.3466 1.5693 6.8121 3.2856 1.5881 1.4064 3.7784 9.7558 10.1364 13.7918 5.6698 5.5793 6.0706 6.2008 6.2570 6.3569 6.4841 7.1948 7.7284 7.8950 8.0607 3.8855 1.0285 0.6725 0.2150 0.8496 0.3589 0.9731 0.6032 6.7466 3.4010 2.4846 143.0459 108.0880 65.7513 8.2550 5.5437 14.4256 17.6827 12.0774 66.9913 156.5530 2.0240 20.5370 6.8132 8.4331 16.1284 47.7811 20.0455 10.6852 31.0903 21.5789 27.7572 0.3630 46.5881 3.5985 1.6252 146.6594 63.3556 32.8353 222.0528 0.2667 5.3899 2.8476 43.3195 31.4355 2.4374 42.5363 9.3339 6.8559 5.3535 13.4315 15.0788 17.3337 14.8721 93.5584 11.2824 34.2845 191.7939 30.4302 23.3208 9.6520 17.4763 17.4260 11.4126 5.7950 0.2893 22.9697 30.9332 39.1154 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.24 0.07 0.23 0.00 -0.10 0.04 0.47 0.00 -0.28 -0.05 -0.10 -0.05 -0.03 -0.04 0.03 -0.03 0.12 0.04 0.00 0.03 0.02 -0.03 0.06 0.01 -0.12 -0.03 0.08 0.05 0.10 -0.07 0.11 0.03 -0.03 -0.13 -0.09 0.06 0.04 0.04 -0.09 -0.05 -0.05 -0.03 -0.04 0.18 0.02 -0.01 0.12 0.12 -0.05 0.02 0.04 -0.19 -0.06 0.15 0.12 0.17 -0.13 -0.08 -0.04 0.04 -0.20 -0.16 0.12 0.11 0.07 -0.16 -0.14 0.07 0.20 -0.09 0.00 -0.02 -0.12 -0.16 0.00 0.07 0.18 0.13 -0.03 -0.04 -0.09 0.13 -0.03 0.13 -0.05 -0.09 -0.01 -0.03 -0.06 -0.09 -0.01 0.04 -0.02 -0.02 0.05 -0.02 -0.02 0.02 -0.02 0.02 0.12 -0.16 -0.07 -0.12 0.13 0.07 0.06 0.08 0.02 0.09 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